diff --git a/.gitignore b/.gitignore index f8b73e7..6f58080 100644 --- a/.gitignore +++ b/.gitignore @@ -57,7 +57,7 @@ cover/ *.pot # Django stuff: -*.log +#*.log local_settings.py db.sqlite3 db.sqlite3-journal diff --git a/gaussian/1.log b/gaussian/1.log new file mode 100644 index 0000000..5b20321 --- /dev/null +++ b/gaussian/1.log @@ -0,0 +1,2268 @@ + Entering Gaussian System, Link 0=g09 + Input=di-h-h-endiin-zzz-1b2-f01a-631s.gjf + Output=di-h-h-endiin-zzz-1b2-f01a-631s.log + Initial command: + /opt/g09/l1.exe /scratch/g09/Gau-18813.inp -scrdir=/scratch/g09/ + Entering Link 1 = /opt/g09/l1.exe PID= 18815. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 24-Feb-2015 + ****************************************** + %chk=di-h-h-endiin-zzz-1b2-f01a + %mem=5000MB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ---------------------------------------------------------------------- + #p freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=1.0 + 00 + ---------------------------------------------------------------------- + 1/10=4,30=1,38=1,111=298150,112=1000,113=1000000/1,3; + 2/12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3; + 4//1; + 5/5=2,38=5,98=1/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l101.exe) + --- + xxx + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -0.44042 -0.24992 -0.53837 + C -1.58878 -0.85845 -0.31624 + C 1.58876 0.85838 0.31637 + C 0.44046 0.24977 0.53851 + C -2.72139 -1.4992 -0.00362 + C 2.72134 1.49921 0.00381 + C -4.00059 -0.90231 0.15553 + C 4.00055 0.90238 -0.15548 + H -0.09946 -0.08795 -1.5576 + H 0.09954 0.08771 1.55773 + C 4.24683 -0.4701 -0.04057 + C 4.48395 -1.66453 0.05902 + H 4.67598 -2.70928 0.144 + C -4.24682 0.47017 0.04041 + C -4.48389 1.66459 -0.05937 + H -4.67588 2.70934 -0.14451 + H -2.67663 -2.58192 0.11831 + H -4.83877 -1.55593 0.38035 + H 4.83871 1.55607 -0.38023 + H 2.67655 2.58196 -0.11796 + + NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 1 12 12 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 0 0 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + Leave Link 101 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.440424 -0.249919 -0.538373 + 2 6 0 -1.588779 -0.858446 -0.316235 + 3 6 0 1.588762 0.858381 0.316368 + 4 6 0 0.440456 0.249765 0.538507 + 5 6 0 -2.721391 -1.499199 -0.003622 + 6 6 0 2.721343 1.499214 0.003812 + 7 6 0 -4.000585 -0.902306 0.155534 + 8 6 0 4.000549 0.902384 -0.155484 + 9 1 0 -0.099463 -0.087951 -1.557595 + 10 1 0 0.099540 0.087711 1.557731 + 11 6 0 4.246834 -0.470102 -0.040573 + 12 6 0 4.483947 -1.664526 0.059015 + 13 1 0 4.675978 -2.709281 0.143998 + 14 6 0 -4.246823 0.470170 0.040409 + 15 6 0 -4.483894 1.664587 -0.059374 + 16 1 0 -4.675882 2.709337 -0.144512 + 17 1 0 -2.676629 -2.581922 0.118311 + 18 1 0 -4.838771 -1.555934 0.380354 + 19 1 0 4.838708 1.556072 -0.380231 + 20 1 0 2.676546 2.581955 -0.117957 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.318472 0.000000 + 3 C 2.465057 3.666667 0.000000 + 4 C 1.478277 2.465058 1.318471 0.000000 + 5 C 2.655084 1.338320 4.923210 3.653773 0.000000 + 6 C 3.653793 4.923225 1.338319 2.655083 6.214007 + 7 C 3.685358 2.457905 5.862311 4.603996 1.420545 + 8 C 4.603982 5.862333 2.457905 3.685349 7.139688 + 9 H 1.086877 2.086312 2.693953 2.190710 3.358714 + 10 H 2.190709 2.693953 2.086312 1.086878 3.593572 + 11 C 4.718758 5.855013 2.992928 3.916894 7.043903 + 12 C 5.158238 6.137473 3.848816 4.499360 7.207507 + 13 H 5.717662 6.548632 4.721104 5.181818 7.497143 + 14 C 3.916911 2.992927 5.854990 4.718820 2.491445 + 15 C 4.499380 3.848813 6.137451 5.158334 3.622025 + 16 H 5.181836 4.721098 6.548604 5.717773 4.642377 + 17 H 3.296981 2.083895 5.483473 4.232167 1.090486 + 18 H 4.679230 3.396200 6.866308 5.581738 2.152662 + 19 H 5.581742 6.866337 3.396200 4.679224 8.162819 + 20 H 4.232229 5.483491 2.083895 3.296992 6.768058 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 7.139652 0.000000 + 8 C 1.420545 8.208032 0.000000 + 9 H 3.593610 4.337826 4.444860 0.000000 + 10 H 3.358699 4.444920 4.337818 3.126614 0.000000 + 11 C 2.491445 8.261064 1.399135 4.619274 4.479484 + 12 C 3.622026 8.519248 2.620822 5.109468 4.953737 + 13 H 4.642379 8.862733 3.686464 5.707156 5.546674 + 14 C 7.043835 1.399134 8.261013 4.479477 4.619460 + 15 C 7.207412 2.620823 8.519153 4.953715 5.109739 + 16 H 7.497022 3.686464 8.862599 5.546642 5.707470 + 17 H 6.768078 2.139008 7.536581 3.958578 4.111689 + 18 H 8.162784 1.086430 9.190431 5.326505 5.336169 + 19 H 2.152663 9.190417 1.086430 5.336153 5.326490 + 20 H 1.090487 7.536508 2.139007 4.111834 3.958553 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.221797 0.000000 + 13 H 2.287390 1.065651 0.000000 + 14 C 8.545928 8.987971 9.472910 0.000000 + 15 C 8.987929 9.566566 10.152602 1.221798 0.000000 + 16 H 9.472829 10.152565 10.812120 2.287391 1.065650 + 17 H 7.240122 7.219348 7.353755 3.433197 4.618508 + 18 H 9.159936 9.328886 9.587310 2.138004 3.269718 + 19 H 2.138005 3.269716 4.300527 9.159858 9.328753 + 20 H 3.433197 4.618508 5.662467 7.240011 7.219203 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 5.662465 0.000000 + 18 H 4.300529 2.407525 0.000000 + 19 H 9.587127 8.593709 10.193953 0.000000 + 20 H 7.353579 7.441635 8.593627 2.407523 0.000000 + Stoichiometry C12H8 + Framework group C1[X(C12H8)] + Deg. of freedom 54 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.440424 -0.249919 -0.538373 + 2 6 0 -1.588779 -0.858446 -0.316235 + 3 6 0 1.588762 0.858381 0.316368 + 4 6 0 0.440456 0.249765 0.538507 + 5 6 0 -2.721391 -1.499199 -0.003622 + 6 6 0 2.721343 1.499214 0.003812 + 7 6 0 -4.000585 -0.902306 0.155534 + 8 6 0 4.000549 0.902384 -0.155484 + 9 1 0 -0.099463 -0.087951 -1.557595 + 10 1 0 0.099540 0.087711 1.557731 + 11 6 0 4.246834 -0.470102 -0.040573 + 12 6 0 4.483947 -1.664526 0.059015 + 13 1 0 4.675978 -2.709281 0.143998 + 14 6 0 -4.246823 0.470170 0.040409 + 15 6 0 -4.483894 1.664587 -0.059374 + 16 1 0 -4.675882 2.709337 -0.144512 + 17 1 0 -2.676629 -2.581922 0.118311 + 18 1 0 -4.838771 -1.555934 0.380354 + 19 1 0 4.838708 1.556072 -0.380231 + 20 1 0 2.676546 2.581955 -0.117957 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.3737730 0.3038062 0.2737954 + Leave Link 202 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.0 + (Enter /opt/g09/l301.exe) + Standard basis: 6-31G(d) (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 196 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions + 40 alpha electrons 40 beta electrons + nuclear repulsion energy 490.8461836973 Hartrees. + IExCor= 419 DFT=T Ex+Corr=B2PLYPD ExCW=0 ScaHFX= 0.530000 + ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0069260953 Hartrees. + Nuclear repulsion after empirical dispersion term = 490.8392576020 Hartrees. + Leave Link 301 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 196 RedAO= T NBF= 196 + NBsUse= 196 1.00D-06 NBFU= 196 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 1264 NPtTot= 161020 NUsed= 170141 NTot= 170173 + NSgBfM= 195 195 195 195 195 NAtAll= 20 20. + Leave Link 302 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 1.4 + (Enter /opt/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l401.exe) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -461.889863247343 + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Tue Feb 24 17:55:47 2015, MaxMem= 655360000 cpu: 2.2 + (Enter /opt/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 169948 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=190499459. + IEnd= 306386 IEndB= 306386 NGot= 655360000 MDV= 468738368 + LenX= 468738368 LenY= 468699511 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -460.343254664786 + DIIS: error= 4.46D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.343254664786 IErMin= 1 ErrMin= 4.46D-02 + ErrMax= 4.46D-02 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01 + IDIUse=3 WtCom= 5.54D-01 WtEn= 4.46D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.060 Goal= None Shift= 0.000 + GapD= 0.060 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=7.38D-03 MaxDP=1.61D-01 OVMax= 1.36D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -460.452918412339 Delta-E= -0.109663747553 Rises=F Damp=T + DIIS: error= 2.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.452918412339 IErMin= 2 ErrMin= 2.87D-02 + ErrMax= 2.87D-02 EMaxC= 1.00D-01 BMatC= 1.38D-01 BMatP= 3.23D-01 + IDIUse=3 WtCom= 7.13D-01 WtEn= 2.87D-01 + Coeff-Com: -0.171D+01 0.271D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.122D+01 0.222D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=4.73D-03 MaxDP=1.31D-01 DE=-1.10D-01 OVMax= 4.30D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -460.685391951935 Delta-E= -0.232473539597 Rises=F Damp=F + DIIS: error= 2.45D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.685391951935 IErMin= 3 ErrMin= 2.45D-03 + ErrMax= 2.45D-03 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 1.38D-01 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.45D-02 + Coeff-Com: 0.112D+00-0.101D+00 0.989D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.109D+00-0.982D-01 0.989D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=4.28D-04 MaxDP=9.98D-03 DE=-2.32D-01 OVMax= 2.10D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -460.686196106892 Delta-E= -0.000804154957 Rises=F Damp=F + DIIS: error= 2.37D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -460.686196106892 IErMin= 4 ErrMin= 2.37D-03 + ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 2.03D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 + Coeff-Com: 0.200D+00-0.273D+00 0.535D+00 0.538D+00 + Coeff-En: 0.000D+00 0.000D+00 0.341D+00 0.659D+00 + Coeff: 0.195D+00-0.266D+00 0.530D+00 0.541D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=2.09D-04 MaxDP=5.39D-03 DE=-8.04D-04 OVMax= 1.08D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -460.687475658196 Delta-E= -0.001279551304 Rises=F Damp=F + DIIS: error= 2.66D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.687475658196 IErMin= 5 ErrMin= 2.66D-04 + ErrMax= 2.66D-04 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 1.30D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 + Coeff-Com: 0.638D-01-0.886D-01 0.139D+00 0.191D+00 0.695D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.636D-01-0.884D-01 0.139D+00 0.190D+00 0.696D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=3.26D-05 MaxDP=7.40D-04 DE=-1.28D-03 OVMax= 1.52D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -460.687496773491 Delta-E= -0.000021115294 Rises=F Damp=F + DIIS: error= 8.52D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.687496773491 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 8.52D-05 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 2.16D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.757D-02-0.108D-01 0.701D-02 0.230D-01 0.227D+00 0.746D+00 + Coeff: 0.757D-02-0.108D-01 0.701D-02 0.230D-01 0.227D+00 0.746D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=4.99D-04 DE=-2.11D-05 OVMax= 1.63D-03 + + Cycle 7 Pass 0 IDiag 1: + E= -460.687497209797 Delta-E= -0.000000436306 Rises=F Damp=F + DIIS: error= 1.36D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.687497209797 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.352D-03-0.671D-03-0.597D-02 0.471D-03 0.973D-01 0.498D+00 + Coeff-Com: 0.410D+00 + Coeff: 0.352D-03-0.671D-03-0.597D-02 0.471D-03 0.973D-01 0.498D+00 + Coeff: 0.410D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.70D-05 MaxDP=5.37D-04 DE=-4.36D-07 OVMax= 3.01D-03 + + Cycle 8 Pass 0 IDiag 1: + E= -460.687495761175 Delta-E= 0.000001448622 Rises=F Damp=F + DIIS: error= 2.06D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -460.687497209797 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.349D-02 0.477D-02-0.109D-01-0.117D-01-0.144D-02 0.214D+00 + Coeff-Com: 0.499D+00 0.310D+00 + Coeff: -0.349D-02 0.477D-02-0.109D-01-0.117D-01-0.144D-02 0.214D+00 + Coeff: 0.499D+00 0.310D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=3.62D-04 DE= 1.45D-06 OVMax= 1.98D-03 + + Cycle 9 Pass 0 IDiag 1: + E= -460.687498873893 Delta-E= -0.000003112718 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.687498873893 IErMin= 9 ErrMin= 1.96D-05 + ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 1.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.261D-02 0.360D-02-0.654D-02-0.882D-02-0.217D-01 0.523D-01 + Coeff-Com: 0.268D+00 0.215D+00 0.501D+00 + Coeff: -0.261D-02 0.360D-02-0.654D-02-0.882D-02-0.217D-01 0.523D-01 + Coeff: 0.268D+00 0.215D+00 0.501D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=4.15D-05 DE=-3.11D-06 OVMax= 1.90D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 10 Pass 1 IDiag 1: + E= -460.687514337377 Delta-E= -0.000015463484 Rises=F Damp=F + DIIS: error= 3.87D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.687514337377 IErMin= 1 ErrMin= 3.87D-06 + ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 4.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=4.15D-05 DE=-1.55D-05 OVMax= 7.19D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -460.687514347257 Delta-E= -0.000000009879 Rises=F Damp=F + DIIS: error= 3.63D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.687514347257 IErMin= 2 ErrMin= 3.63D-06 + ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 4.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D+00 0.591D+00 + Coeff: 0.409D+00 0.591D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=6.38D-07 MaxDP=1.54D-05 DE=-9.88D-09 OVMax= 8.96D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -460.687514347634 Delta-E= -0.000000000377 Rises=F Damp=F + DIIS: error= 7.07D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.687514347634 IErMin= 2 ErrMin= 3.63D-06 + ErrMax= 7.07D-06 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.845D-01 0.487D+00 0.428D+00 + Coeff: 0.845D-01 0.487D+00 0.428D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=8.49D-07 MaxDP=2.54D-05 DE=-3.77D-10 OVMax= 1.48D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -460.687514345995 Delta-E= 0.000000001638 Rises=F Damp=F + DIIS: error= 9.71D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -460.687514347634 IErMin= 2 ErrMin= 3.63D-06 + ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D+00 0.289D+00 0.518D+00 0.302D+00 + Coeff: -0.109D+00 0.289D+00 0.518D+00 0.302D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=5.31D-07 MaxDP=1.56D-05 DE= 1.64D-09 OVMax= 8.95D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -460.687514354039 Delta-E= -0.000000008043 Rises=F Damp=F + DIIS: error= 1.51D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.687514354039 IErMin= 5 ErrMin= 1.51D-06 + ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 7.24D-11 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.367D-01-0.697D-01-0.290D-01 0.333D-01 0.110D+01 + Coeff: -0.367D-01-0.697D-01-0.290D-01 0.333D-01 0.110D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=2.43D-07 MaxDP=5.45D-06 DE=-8.04D-09 OVMax= 3.28D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -460.687514354838 Delta-E= -0.000000000799 Rises=F Damp=F + DIIS: error= 9.44D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.687514354838 IErMin= 6 ErrMin= 9.44D-07 + ErrMax= 9.44D-07 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 7.24D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.362D-01-0.189D+00-0.280D+00-0.130D+00 0.734D+00 0.828D+00 + Coeff: 0.362D-01-0.189D+00-0.280D+00-0.130D+00 0.734D+00 0.828D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=4.77D-06 DE=-7.99D-10 OVMax= 2.82D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -460.687514355214 Delta-E= -0.000000000377 Rises=F Damp=F + DIIS: error= 3.97D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.687514355214 IErMin= 7 ErrMin= 3.97D-07 + ErrMax= 3.97D-07 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 4.47D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-01-0.328D-01-0.577D-01-0.354D-01-0.629D-01 0.153D+00 + Coeff-Com: 0.102D+01 + Coeff: 0.143D-01-0.328D-01-0.577D-01-0.354D-01-0.629D-01 0.153D+00 + Coeff: 0.102D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=9.64D-08 MaxDP=2.33D-06 DE=-3.77D-10 OVMax= 1.36D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -460.687514355287 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -460.687514355287 IErMin= 8 ErrMin= 1.57D-07 + ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 5.04D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.584D-02 0.424D-01 0.620D-01 0.284D-01-0.183D+00-0.226D+00 + Coeff-Com: 0.214D+00 0.107D+01 + Coeff: -0.584D-02 0.424D-01 0.620D-01 0.284D-01-0.183D+00-0.226D+00 + Coeff: 0.214D+00 0.107D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=4.42D-08 MaxDP=1.06D-06 DE=-7.30D-11 OVMax= 5.92D-06 + + Cycle 18 Pass 1 IDiag 1: + E= -460.687514355308 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 4.20D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.687514355308 IErMin= 9 ErrMin= 4.20D-08 + ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 1.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.512D-02 0.200D-01 0.310D-01 0.160D-01-0.417D-01-0.114D+00 + Coeff-Com: -0.137D+00 0.363D+00 0.868D+00 + Coeff: -0.512D-02 0.200D-01 0.310D-01 0.160D-01-0.417D-01-0.114D+00 + Coeff: -0.137D+00 0.363D+00 0.868D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=3.55D-07 DE=-2.05D-11 OVMax= 1.96D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -460.687514355304 Delta-E= 0.000000000004 Rises=F Damp=F + DIIS: error= 9.90D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -460.687514355308 IErMin=10 ErrMin= 9.90D-09 + ErrMax= 9.90D-09 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 2.34D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.774D-04-0.201D-02-0.276D-02-0.108D-02 0.127D-01 0.112D-01 + Coeff-Com: -0.360D-01-0.708D-01 0.104D+00 0.985D+00 + Coeff: 0.774D-04-0.201D-02-0.276D-02-0.108D-02 0.127D-01 0.112D-01 + Coeff: -0.360D-01-0.708D-01 0.104D+00 0.985D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=3.08D-09 MaxDP=5.59D-08 DE= 3.87D-12 OVMax= 3.10D-07 + + SCF Done: E(RB2PLYPD) = -460.687514355 A.U. after 19 cycles + Convg = 0.3078D-08 -V/T = 2.0072 + KE= 4.574147665195D+02 PE=-2.050000949947D+03 EE= 6.410594114704D+02 + Leave Link 502 at Tue Feb 24 17:55:58 2015, MaxMem= 655360000 cpu: 86.5 + (Enter /opt/g09/l801.exe) + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.15D-04 + Largest core mixing into a valence orbital is 2.66D-05 + Range of M.O.s used for correlation: 13 196 + NBasis= 196 NAE= 40 NBE= 40 NFC= 12 NFV= 0 + NROrb= 184 NOA= 28 NOB= 28 NVA= 156 NVB= 156 + + **** Warning!!: The largest alpha MO coefficient is 0.14891638D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.59075300D-01 + + Leave Link 801 at Tue Feb 24 17:55:58 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l906.exe) + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Frozen-core derivative calculation, NFC= 12 NFV= 0. + FulOut=F Deriv=T AODrv=T NAtomX= 20 + MMem= 0 MDisk= 28 MDiskD= 28 + W3Min= 1536640 MinDsk= 4226074 NBas6D= 196 + NBas2D= 19630 NTT= 19306 LW2= 3000000 + MDV= 654934735 MDiskM= 46268 NBas2p= 16420 + Disk-based method using ON**2 memory for 28 occupieds at a time. + Permanent disk used for amplitudes= 48367800 words. + Estimated scratch disk usage= 349011952 words. + IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 + IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 + Actual scratch disk usage= 312955888 words. + JobTyp=1 Pass 1: I= 13 to 40 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + alpha-beta T2 = 0.1617322021D+01 E2= -0.4120663455D+00 + beta-beta T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + The integrals were generated 1 times. + E2(B2PLYPD) = -0.5581843835D+00 E(B2PLYPD) = -0.46124569873878D+03 + Leave Link 906 at Tue Feb 24 17:58:13 2015, MaxMem= 655360000 cpu: 949.7 + (Enter /opt/g09/l1101.exe) + Using compressed Sx but separate Hx and Fx, NAtomX= 20. + Will process 21 centers per pass. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Tue Feb 24 17:58:14 2015, MaxMem= 655360000 cpu: 2.4 + (Enter /opt/g09/l1102.exe) + Leave Link 1102 at Tue Feb 24 17:58:14 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 20. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359736. + G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 17:58:54 2015, MaxMem= 655360000 cpu: 211.0 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359796 using IRadAn= 2. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=187196419. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations simultaneously, MaxMat= 0. + There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 60 vectors produced by pass 0 Test12= 9.90D-15 1.59D-09 XBig12= 1.03D+04 1.01D+02. + AX will form 60 AO Fock derivatives at one time. + 60 vectors produced by pass 1 Test12= 9.90D-15 1.59D-09 XBig12= 1.66D+03 1.89D+01. + 60 vectors produced by pass 2 Test12= 9.90D-15 1.59D-09 XBig12= 5.61D+01 1.13D+00. + 60 vectors produced by pass 3 Test12= 9.90D-15 1.59D-09 XBig12= 3.85D-01 7.73D-02. + 60 vectors produced by pass 4 Test12= 9.90D-15 1.59D-09 XBig12= 1.51D-03 4.12D-03. + 60 vectors produced by pass 5 Test12= 9.90D-15 1.59D-09 XBig12= 4.18D-06 3.07D-04. + 43 vectors produced by pass 6 Test12= 9.90D-15 1.59D-09 XBig12= 1.21D-08 1.90D-05. + 4 vectors produced by pass 7 Test12= 9.90D-15 1.59D-09 XBig12= 3.27D-11 6.84D-07. + 2 vectors produced by pass 8 Test12= 9.90D-15 1.59D-09 XBig12= 6.97D-14 2.78D-08. + Inverted reduced A of dimension 409 with in-core refinement. + FullF1: Do perturbations 1 to 63. + Saving first derivative matrices. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 18:00:04 2015, MaxMem= 655360000 cpu: 403.1 + (Enter /opt/g09/l811.exe) + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + MOERI=1 MOERIx=1 NAtoms= 20 NAtomX= 20. + Discarding MO integrals. + MO basis two electron integral derivatives will not be stored on disk. + IAlg= 3 DoFC=T DoPWx=T Debug=F. + Frozen-core window: NFC= 12 NFV= 0. + Reordered first order wavefunction length = 77875200 + In DefCFB: NBatch= 1 ICI= 40 ICA=156 LFMax= 39 + Large arrays: LIAPS= 958863360 LIARS= 128419200 words. + In StABat: MaxSiz= 15 MinSiz= 2 NAtomB= 14 + DoIAMN: NPSUse= 8. + Leave Link 811 at Tue Feb 24 18:12:33 2015, MaxMem= 655360000 cpu: 4282.4 + (Enter /opt/g09/l804.exe) + Frozen-core window: NFC= 12 NFV= 0. + Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 40 LenV= 654397678 + LASXX= 128981190 LTotXX= 128981190 LenRXX= 260164750 + LTotAB= 131183560 MaxLAS= 117623520 LenRXY= 0 + NonZer= 389145940 LenScr= 586008576 LnRSAI= 117623520 + LnScr1= 177205248 LExtra= 0 Total= 1141002094 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 40. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Complete sort for second half transformation. + Second half transformation complete. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + alpha-beta T2 = 0.1617322021D+01 E2= -0.4120663455D+00 + beta-beta T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + E2(B2PLYPD) = -0.5581843835D+00 E(B2PLYPD) = -0.46124569873878D+03 + Leave Link 804 at Tue Feb 24 18:15:19 2015, MaxMem= 655360000 cpu: 954.7 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Computing MP2/KS-MP2 derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=11111111111111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359796 using IRadAn= 0. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=187201137. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.19D-03 Max=1.15D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=8.55D-04 Max=3.22D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=2.38D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.12D-04 Max=1.46D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=1.23D-04 Max=4.40D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=1.03D-04 Max=3.05D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=6.77D-05 Max=3.44D-03 + LinEq1: Iter= 7 NonCon= 1 RMS=1.79D-04 Max=1.03D-02 + LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-04 Max=2.97D-03 + LinEq1: Iter= 9 NonCon= 1 RMS=6.44D-05 Max=1.21D-03 + LinEq1: Iter= 10 NonCon= 1 RMS=2.20D-05 Max=6.44D-04 + LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-05 Max=4.13D-04 + LinEq1: Iter= 12 NonCon= 1 RMS=4.31D-06 Max=8.26D-05 + LinEq1: Iter= 13 NonCon= 1 RMS=9.30D-07 Max=2.18D-05 + LinEq1: Iter= 14 NonCon= 1 RMS=1.71D-07 Max=2.69D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=4.18D-08 Max=6.69D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=2.08D-08 Max=4.65D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=9.06D-09 Max=2.52D-07 + LinEq1: Iter= 18 NonCon= 1 RMS=6.01D-09 Max=9.98D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=1.75D-09 Max=3.11D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=5.60D-10 Max=1.24D-08 + LinEq1: Iter= 21 NonCon= 1 RMS=4.00D-10 Max=1.41D-08 + LinEq1: Iter= 22 NonCon= 1 RMS=1.77D-10 Max=4.07D-09 + LinEq1: Iter= 23 NonCon= 0 RMS=4.27D-11 Max=9.63D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 23 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 18:16:03 2015, MaxMem= 655360000 cpu: 239.2 + (Enter /opt/g09/l1102.exe) + Use density number 2. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Tue Feb 24 18:16:03 2015, MaxMem= 655360000 cpu: 0.8 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for generalized density number 2 NAtomX= 20. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359736. + G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 18:16:40 2015, MaxMem= 655360000 cpu: 216.2 + (Enter /opt/g09/l1112.exe) + MP22nd: MDV= 655360000 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Generate precomputed XC quadrature information. + This link is doing NAtomX= 20 total of 63 degrees of freedom. + Using ON3 I/O method in MakUI. + Frozen-core window: NFC= 12 NFV= 0. + Using Ix for Sx. + Use MO integrals over full window. + Using OV2 memory method for fx*t*t/D, MaxI= 40 DoOO2=F NP= 8. + R2 and R3 integrals will be kept in memory, NReq= 376563530. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + DD1Dir will call FoFMem 1 times, MxPair= 3980 + NAB= 1600 NAA= 780 NBB= 0. + Symmetry is being used. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Discarding MO integrals. + Leave Link 1112 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 5147.1 + (Enter /opt/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.65878 -10.65878 -10.65532 -10.65532 -10.65129 + Alpha occ. eigenvalues -- -10.65090 -10.64921 -10.64914 -10.63308 -10.63308 + Alpha occ. eigenvalues -- -10.62909 -10.62909 -0.95350 -0.93946 -0.90976 + Alpha occ. eigenvalues -- -0.87021 -0.85042 -0.81425 -0.76368 -0.73883 + Alpha occ. eigenvalues -- -0.64268 -0.63287 -0.59511 -0.59145 -0.57372 + Alpha occ. eigenvalues -- -0.55565 -0.53254 -0.52728 -0.49127 -0.48856 + Alpha occ. eigenvalues -- -0.47483 -0.39654 -0.39141 -0.37558 -0.31986 + Alpha occ. eigenvalues -- -0.31970 -0.31751 -0.30829 -0.26931 -0.15910 + Alpha virt. eigenvalues -- -0.10003 0.03483 0.07446 0.09073 0.10530 + Alpha virt. eigenvalues -- 0.11066 0.14134 0.18205 0.18214 0.19661 + Alpha virt. eigenvalues -- 0.20465 0.20892 0.21541 0.21651 0.22757 + Alpha virt. eigenvalues -- 0.22816 0.24930 0.33029 0.34147 0.37897 + Alpha virt. eigenvalues -- 0.42533 0.43105 0.46278 0.47261 0.49636 + Alpha virt. eigenvalues -- 0.49645 0.51293 0.51643 0.54102 0.56775 + Alpha virt. eigenvalues -- 0.58745 0.60431 0.60671 0.61474 0.62836 + Alpha virt. eigenvalues -- 0.63247 0.66278 0.67051 0.67947 0.68174 + Alpha virt. eigenvalues -- 0.69735 0.71109 0.72830 0.73145 0.75524 + Alpha virt. eigenvalues -- 0.76227 0.76877 0.77769 0.81615 0.82502 + Alpha virt. eigenvalues -- 0.83627 0.83632 0.86919 0.90697 0.91524 + Alpha virt. eigenvalues -- 0.92486 0.93009 0.93950 0.94479 0.96751 + Alpha virt. eigenvalues -- 0.97186 0.98102 0.98349 0.98938 1.02891 + Alpha virt. eigenvalues -- 1.03677 1.04936 1.06284 1.11184 1.11195 + Alpha virt. eigenvalues -- 1.15780 1.16124 1.18928 1.19520 1.28412 + Alpha virt. eigenvalues -- 1.28449 1.33255 1.34146 1.36381 1.42394 + Alpha virt. eigenvalues -- 1.45435 1.48264 1.52992 1.53463 1.53932 + Alpha virt. eigenvalues -- 1.57119 1.58382 1.64177 1.65537 1.66349 + Alpha virt. eigenvalues -- 1.66405 1.66896 1.67490 1.70501 1.72164 + Alpha virt. eigenvalues -- 1.72221 1.75969 1.76934 1.80842 1.83855 + Alpha virt. eigenvalues -- 1.88458 1.90081 1.92059 1.99623 2.03413 + Alpha virt. eigenvalues -- 2.03692 2.03997 2.04775 2.06805 2.08048 + Alpha virt. eigenvalues -- 2.08415 2.10400 2.12110 2.13539 2.18870 + Alpha virt. eigenvalues -- 2.20587 2.23844 2.25571 2.29874 2.30387 + Alpha virt. eigenvalues -- 2.35289 2.40589 2.41585 2.46209 2.51007 + Alpha virt. eigenvalues -- 2.55098 2.66961 2.67464 2.71400 2.72815 + Alpha virt. eigenvalues -- 2.83371 2.85679 2.86935 2.87279 2.89292 + Alpha virt. eigenvalues -- 2.90458 3.04474 3.13033 3.24371 3.24505 + Alpha virt. eigenvalues -- 3.38572 3.41026 3.58797 3.58955 4.21937 + Alpha virt. eigenvalues -- 4.22579 4.26782 4.33882 4.35947 4.41488 + Alpha virt. eigenvalues -- 4.46553 4.53610 4.69842 4.77271 4.96528 + Alpha virt. eigenvalues -- 4.98303 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.232499 0.653552 -0.022920 0.279210 -0.169512 0.001434 + 2 C 0.653552 4.754577 -0.001453 -0.022924 0.502911 -0.000174 + 3 C -0.022920 -0.001453 4.754575 0.653549 -0.000173 0.502903 + 4 C 0.279210 -0.022924 0.653549 5.232517 0.001433 -0.169522 + 5 C -0.169512 0.502911 -0.000173 0.001433 5.201472 -0.000001 + 6 C 0.001434 -0.000174 0.502903 -0.169522 -0.000001 5.201495 + 7 C 0.003827 -0.025608 0.000006 0.000163 0.422343 0.000000 + 8 C 0.000163 0.000006 -0.025608 0.003827 0.000000 0.422344 + 9 H 0.365498 -0.022182 -0.014491 -0.045781 0.003382 0.000365 + 10 H -0.045781 -0.014492 -0.022183 0.365499 0.000365 0.003382 + 11 C 0.000037 -0.000003 -0.012230 -0.001141 0.000000 -0.021640 + 12 C -0.000004 -0.000001 -0.002269 -0.000613 0.000000 0.005940 + 13 H 0.000000 0.000000 0.000031 0.000006 0.000000 -0.000037 + 14 C -0.001141 -0.012228 -0.000003 0.000037 -0.021640 0.000000 + 15 C -0.000613 -0.002268 -0.000001 -0.000004 0.005940 0.000000 + 16 H 0.000006 0.000031 0.000000 0.000000 -0.000037 0.000000 + 17 H 0.001552 -0.020326 0.000005 0.000074 0.359402 0.000000 + 18 H -0.000094 0.001434 0.000000 -0.000001 -0.041744 0.000000 + 19 H -0.000001 0.000000 0.001434 -0.000094 0.000000 -0.041744 + 20 H 0.000074 0.000005 -0.020323 0.001552 0.000000 0.359399 + 7 8 9 10 11 12 + 1 C 0.003827 0.000163 0.365498 -0.045781 0.000037 -0.000004 + 2 C -0.025608 0.000006 -0.022182 -0.014492 -0.000003 -0.000001 + 3 C 0.000006 -0.025608 -0.014491 -0.022183 -0.012230 -0.002269 + 4 C 0.000163 0.003827 -0.045781 0.365499 -0.001141 -0.000613 + 5 C 0.422343 0.000000 0.003382 0.000365 0.000000 0.000000 + 6 C 0.000000 0.422344 0.000365 0.003382 -0.021640 0.005940 + 7 C 5.333467 0.000000 -0.000025 0.000263 0.000000 0.000000 + 8 C 0.000000 5.333466 0.000263 -0.000025 0.436578 -0.229205 + 9 H -0.000025 0.000263 0.512590 0.002324 -0.000008 -0.000026 + 10 H 0.000263 -0.000025 0.002324 0.512591 0.000049 0.000012 + 11 C 0.000000 0.436578 -0.000008 0.000049 4.534087 0.770326 + 12 C 0.000000 -0.229205 -0.000026 0.000012 0.770326 5.610201 + 13 H 0.000000 0.002547 0.000000 0.000000 0.021018 0.339406 + 14 C 0.436577 0.000000 0.000049 -0.000008 0.000000 0.000000 + 15 C -0.229204 0.000000 0.000012 -0.000026 0.000000 0.000000 + 16 H 0.002547 0.000000 0.000000 0.000000 0.000000 0.000000 + 17 H -0.040440 0.000000 -0.000036 -0.000002 0.000000 0.000000 + 18 H 0.364035 0.000000 0.000001 0.000000 0.000000 0.000000 + 19 H 0.000000 0.364035 0.000000 0.000001 -0.020787 0.002184 + 20 H 0.000000 -0.040440 -0.000002 -0.000036 0.001430 -0.000122 + 13 14 15 16 17 18 + 1 C 0.000000 -0.001141 -0.000613 0.000006 0.001552 -0.000094 + 2 C 0.000000 -0.012228 -0.002268 0.000031 -0.020326 0.001434 + 3 C 0.000031 -0.000003 -0.000001 0.000000 0.000005 0.000000 + 4 C 0.000006 0.000037 -0.000004 0.000000 0.000074 -0.000001 + 5 C 0.000000 -0.021640 0.005940 -0.000037 0.359402 -0.041744 + 6 C -0.000037 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 C 0.000000 0.436577 -0.229204 0.002547 -0.040440 0.364035 + 8 C 0.002547 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000049 0.000012 0.000000 -0.000036 0.000001 + 10 H 0.000000 -0.000008 -0.000026 0.000000 -0.000002 0.000000 + 11 C 0.021018 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 C 0.339406 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 H 0.393225 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 C 0.000000 4.534087 0.770327 0.021018 0.001430 -0.020786 + 15 C 0.000000 0.770327 5.610196 0.339406 -0.000122 0.002184 + 16 H 0.000000 0.021018 0.339406 0.393225 0.000000 0.000014 + 17 H 0.000000 0.001430 -0.000122 0.000000 0.510460 -0.001950 + 18 H 0.000000 -0.020786 0.002184 0.000014 -0.001950 0.504436 + 19 H 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 19 20 + 1 C -0.000001 0.000074 + 2 C 0.000000 0.000005 + 3 C 0.001434 -0.020323 + 4 C -0.000094 0.001552 + 5 C 0.000000 0.000000 + 6 C -0.041744 0.359399 + 7 C 0.000000 0.000000 + 8 C 0.364035 -0.040440 + 9 H 0.000000 -0.000002 + 10 H 0.000001 -0.000036 + 11 C -0.020787 0.001430 + 12 C 0.002184 -0.000122 + 13 H 0.000014 0.000000 + 14 C 0.000000 0.000000 + 15 C 0.000000 0.000000 + 16 H 0.000000 0.000000 + 17 H 0.000000 0.000000 + 18 H 0.000000 0.000000 + 19 H 0.504436 -0.001950 + 20 H -0.001950 0.510459 + Mulliken atomic charges: + 1 + 1 C -0.297786 + 2 C 0.209143 + 3 C 0.209152 + 4 C -0.297787 + 5 C -0.264141 + 6 C -0.264146 + 7 C -0.267951 + 8 C -0.267951 + 9 H 0.198066 + 10 H 0.198065 + 11 C 0.292283 + 12 C -0.495830 + 13 H 0.243790 + 14 C 0.292283 + 15 C -0.495828 + 16 H 0.243790 + 17 H 0.189953 + 18 H 0.192470 + 19 H 0.192470 + 20 H 0.189953 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.099721 + 2 C 0.209143 + 3 C 0.209152 + 4 C -0.099722 + 5 C -0.074187 + 6 C -0.074192 + 7 C -0.075480 + 8 C -0.075480 + 11 C 0.292283 + 12 C -0.252040 + 14 C 0.292283 + 15 C -0.252038 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C -0.136627 + 2 C 0.333965 + 3 C 0.333951 + 4 C -0.136596 + 5 C -0.221799 + 6 C -0.221810 + 7 C 0.315492 + 8 C 0.315488 + 9 H -0.059278 + 10 H -0.059278 + 11 C -0.132974 + 12 C -0.253952 + 13 H 0.218412 + 14 C -0.132974 + 15 C -0.253954 + 16 H 0.218412 + 17 H -0.067920 + 18 H 0.004679 + 19 H 0.004683 + 20 H -0.067919 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.195904 + 2 C 0.333965 + 3 C 0.333951 + 4 C -0.195875 + 5 C -0.289719 + 6 C -0.289729 + 7 C 0.320171 + 8 C 0.320171 + 9 H 0.000000 + 10 H 0.000000 + 11 C -0.132974 + 12 C -0.035540 + 13 H 0.000000 + 14 C -0.132974 + 15 C -0.035542 + 16 H 0.000000 + 17 H 0.000000 + 18 H 0.000000 + 19 H 0.000000 + 20 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 3720.4028 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -67.1599 YY= -55.6127 ZZ= -70.9421 + XY= 1.4650 XZ= -1.9871 YZ= -2.2116 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5883 YY= 8.9588 ZZ= -6.3705 + XY= 1.4650 XZ= -1.9871 YZ= -2.2116 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0003 YYY= 0.0019 ZZZ= 0.0009 XYY= 0.0014 + XXY= -0.0015 XXZ= -0.0002 XZZ= -0.0010 YZZ= -0.0004 + YYZ= -0.0017 XYZ= 0.0060 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4531.9462 YYYY= -490.3398 ZZZZ= -116.7399 XXXY= -7.5850 + XXXZ= -38.1920 YYYX= -96.6551 YYYZ= -15.2255 ZZZX= -1.3242 + ZZZY= -1.3580 XXYY= -587.6650 XXZZ= -847.2833 YYZZ= -135.6176 + XXYZ= -39.5762 YYXZ= 0.2835 ZZXY= 2.4419 + N-N= 4.908392576020D+02 E-N=-2.050000949739D+03 KE= 4.574147665195D+02 + Exact polarizability: -38.456 -3.139 139.003 -38.596 -5.812 51.818 + Approx polarizability:2575.416 223.511 231.689 40.593 -2.338 68.922 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 1.1 + (Enter /opt/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 2. + R6Disp: Adding dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 1.2 + (Enter /opt/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Tue Feb 24 18:29:18 2015, MaxMem= 655360000 cpu: 234.9 + (Enter /opt/g09/l716.exe) + Dipole = 2.30107436D-06-7.42825942D-06 3.16989227D-05 + Polarizability=-3.84564541D+01-3.13923027D+00 1.39002767D+02 + -3.85955130D+01-5.81238036D+00 5.18184181D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -1.1913 -0.0005 0.0003 0.0004 1.2795 3.3463 + Low frequencies --- 31.1746 36.7391 53.0258 + Diagonal vibrational polarizability: + 53.4515352 3.0788113 21.1068622 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 31.1746 36.7391 53.0256 + Red. masses -- 5.1955 5.5454 6.3444 + Frc consts -- 0.0030 0.0044 0.0105 + IR Inten -- 0.0072 0.1181 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.18 -0.09 0.05 0.08 0.15 -0.04 0.04 0.02 + 2 6 0.05 0.12 -0.08 0.06 0.07 0.14 -0.08 0.12 0.04 + 3 6 0.05 0.12 -0.08 0.06 0.07 0.14 0.08 -0.12 -0.04 + 4 6 0.02 0.18 -0.09 0.05 0.08 0.15 0.04 -0.04 -0.02 + 5 6 0.11 0.02 -0.08 0.07 0.03 0.11 -0.08 0.10 0.00 + 6 6 0.11 0.02 -0.08 0.07 0.03 0.11 0.08 -0.10 0.00 + 7 6 0.06 -0.09 -0.01 0.03 -0.03 0.01 -0.11 0.03 -0.01 + 8 6 0.06 -0.09 -0.01 0.03 -0.03 0.01 0.11 -0.03 0.01 + 9 1 0.00 0.22 -0.09 0.06 0.07 0.15 -0.07 0.02 0.00 + 10 1 0.00 0.22 -0.09 0.06 0.07 0.15 0.07 -0.02 0.00 + 11 6 -0.06 -0.11 0.08 -0.06 -0.06 -0.13 0.23 -0.01 0.01 + 12 6 -0.18 -0.12 0.17 -0.15 -0.09 -0.27 0.37 0.02 0.01 + 13 1 -0.28 -0.13 0.24 -0.22 -0.11 -0.39 0.48 0.04 0.01 + 14 6 -0.06 -0.11 0.08 -0.06 -0.06 -0.13 -0.23 0.01 -0.01 + 15 6 -0.18 -0.12 0.17 -0.15 -0.09 -0.27 -0.37 -0.02 -0.01 + 16 1 -0.28 -0.13 0.24 -0.22 -0.11 -0.39 -0.48 -0.04 -0.01 + 17 1 0.20 0.02 -0.13 0.12 0.04 0.16 -0.04 0.10 -0.02 + 18 1 0.12 -0.17 -0.02 0.06 -0.07 0.03 -0.07 -0.03 -0.02 + 19 1 0.12 -0.17 -0.02 0.06 -0.07 0.03 0.07 0.03 0.02 + 20 1 0.20 0.02 -0.13 0.12 0.04 0.16 0.04 -0.10 0.02 + 4 5 6 + A A A + Frequencies -- 74.5516 115.0980 122.1992 + Red. masses -- 3.9918 4.3464 4.9914 + Frc consts -- 0.0131 0.0339 0.0439 + IR Inten -- 2.1432 0.0000 1.2041 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 0.02 0.18 -0.04 -0.09 0.09 -0.17 0.23 0.02 + 2 6 0.03 0.01 0.13 -0.04 -0.07 0.23 -0.08 0.06 0.02 + 3 6 0.03 0.01 0.13 0.04 0.07 -0.23 -0.08 0.06 0.02 + 4 6 0.03 0.02 0.18 0.04 0.09 -0.09 -0.17 0.23 0.02 + 5 6 -0.02 -0.01 -0.10 -0.09 -0.06 0.03 -0.02 -0.05 0.00 + 6 6 -0.02 -0.01 -0.10 0.09 0.06 -0.03 -0.02 -0.05 0.00 + 7 6 -0.04 -0.03 -0.23 -0.12 -0.04 -0.17 -0.03 -0.10 0.02 + 8 6 -0.04 -0.03 -0.23 0.12 0.04 0.17 -0.03 -0.10 0.02 + 9 1 0.05 0.03 0.19 -0.15 -0.26 0.03 -0.21 0.31 0.02 + 10 1 0.05 0.03 0.19 0.15 0.26 -0.03 -0.21 0.31 0.02 + 11 6 -0.01 -0.01 -0.06 0.04 0.02 0.05 0.03 -0.09 0.00 + 12 6 0.02 0.01 0.11 -0.06 -0.02 -0.09 0.25 -0.05 -0.06 + 13 1 0.05 0.03 0.24 -0.14 -0.04 -0.20 0.39 -0.03 -0.10 + 14 6 -0.01 -0.01 -0.06 -0.04 -0.02 -0.05 0.03 -0.09 0.00 + 15 6 0.02 0.01 0.11 0.06 0.02 0.09 0.25 -0.05 -0.06 + 16 1 0.05 0.03 0.24 0.14 0.04 0.20 0.39 -0.03 -0.10 + 17 1 -0.04 -0.02 -0.20 -0.12 -0.06 0.04 0.06 -0.06 -0.04 + 18 1 -0.08 -0.05 -0.46 -0.18 -0.03 -0.38 -0.03 -0.10 0.03 + 19 1 -0.08 -0.05 -0.46 0.18 0.03 0.38 -0.03 -0.10 0.03 + 20 1 -0.04 -0.02 -0.20 0.12 0.06 -0.04 0.06 -0.06 -0.04 + 7 8 9 + A A A + Frequencies -- 170.1208 246.0169 258.9979 + Red. masses -- 3.4914 3.4463 4.4511 + Frc consts -- 0.0595 0.1229 0.1759 + IR Inten -- 0.0000 0.0000 3.4372 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.11 0.14 0.03 -0.08 0.07 0.04 -0.11 0.11 0.06 + 2 6 -0.09 0.11 0.06 0.04 -0.15 0.10 0.04 -0.17 0.02 + 3 6 0.09 -0.11 -0.06 -0.04 0.15 -0.10 0.04 -0.17 0.02 + 4 6 0.11 -0.14 -0.03 0.08 -0.07 -0.04 -0.11 0.12 0.06 + 5 6 -0.06 0.00 -0.05 -0.01 -0.11 -0.08 -0.01 -0.13 -0.09 + 6 6 0.06 0.00 0.05 0.01 0.11 0.08 -0.01 -0.13 -0.09 + 7 6 -0.08 -0.06 0.07 0.07 0.06 0.02 0.09 0.06 0.03 + 8 6 0.08 0.06 -0.07 -0.07 -0.06 -0.02 0.09 0.06 0.03 + 9 1 -0.29 0.36 0.00 -0.31 0.31 0.01 -0.19 0.30 0.07 + 10 1 0.29 -0.36 0.00 0.31 -0.31 -0.01 -0.19 0.30 0.07 + 11 6 0.05 0.06 -0.04 -0.13 -0.07 -0.03 0.17 0.08 0.02 + 12 6 -0.13 0.04 0.09 0.11 -0.02 0.04 -0.13 0.02 -0.03 + 13 1 -0.24 0.03 0.18 0.24 0.00 0.06 -0.28 -0.01 -0.05 + 14 6 -0.05 -0.06 0.04 0.13 0.07 0.03 0.17 0.08 0.02 + 15 6 0.13 -0.04 -0.09 -0.11 0.02 -0.04 -0.13 0.02 -0.03 + 16 1 0.24 -0.03 -0.18 -0.24 0.00 -0.06 -0.28 -0.01 -0.05 + 17 1 -0.01 -0.02 -0.25 -0.17 -0.14 -0.27 -0.16 -0.15 -0.22 + 18 1 -0.05 -0.09 0.08 0.00 0.14 0.01 0.02 0.17 0.07 + 19 1 0.05 0.09 -0.08 0.00 -0.14 -0.01 0.02 0.17 0.07 + 20 1 0.01 0.02 0.25 0.17 0.14 0.27 -0.16 -0.15 -0.22 + 10 11 12 + A A A + Frequencies -- 294.6947 337.1474 387.6456 + Red. masses -- 4.3574 5.3265 3.2492 + Frc consts -- 0.2230 0.3567 0.2877 + IR Inten -- 1.5920 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.09 0.06 -0.11 0.05 -0.18 0.01 0.03 0.00 0.00 + 2 6 0.00 -0.06 0.02 -0.01 -0.15 -0.08 0.01 0.09 0.05 + 3 6 0.00 -0.06 0.02 0.01 0.15 0.08 -0.01 -0.09 -0.05 + 4 6 -0.09 0.06 -0.11 -0.05 0.18 -0.01 -0.03 0.00 0.00 + 5 6 0.05 -0.03 0.23 -0.13 -0.04 -0.18 0.05 0.03 0.04 + 6 6 0.05 -0.03 0.23 0.13 0.04 0.18 -0.05 -0.03 -0.04 + 7 6 0.02 0.01 -0.11 -0.09 0.00 0.08 0.02 -0.01 -0.09 + 8 6 0.02 0.01 -0.11 0.09 0.00 -0.08 -0.02 0.01 0.09 + 9 1 -0.11 -0.03 -0.13 0.16 -0.36 0.02 0.06 -0.07 0.00 + 10 1 -0.11 -0.03 -0.13 -0.16 0.36 -0.02 -0.06 0.07 0.00 + 11 6 0.06 0.01 -0.19 0.12 -0.01 -0.20 -0.09 -0.02 -0.20 + 12 6 -0.03 0.02 0.12 -0.02 -0.01 0.11 0.04 0.03 0.16 + 13 1 -0.09 0.01 0.18 -0.13 -0.03 0.08 -0.05 -0.04 -0.50 + 14 6 0.06 0.01 -0.19 -0.12 0.01 0.20 0.09 0.02 0.20 + 15 6 -0.03 0.02 0.12 0.02 0.01 -0.11 -0.04 -0.03 -0.16 + 16 1 -0.09 0.01 0.18 0.13 0.03 -0.08 0.05 0.04 0.50 + 17 1 0.05 0.00 0.49 -0.21 -0.05 -0.21 0.10 0.03 -0.02 + 18 1 -0.03 0.05 -0.16 -0.06 -0.02 0.15 -0.02 -0.04 -0.35 + 19 1 -0.03 0.05 -0.16 0.06 0.02 -0.15 0.02 0.04 0.35 + 20 1 0.05 0.00 0.49 0.21 0.05 0.21 -0.10 -0.03 0.02 + 13 14 15 + A A A + Frequencies -- 392.1247 447.9784 451.7014 + Red. masses -- 2.7157 2.0192 7.5543 + Frc consts -- 0.2460 0.2388 0.9081 + IR Inten -- 20.1808 0.0000 20.4872 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.00 -0.06 0.04 -0.06 0.02 -0.01 -0.12 0.07 + 2 6 0.00 0.01 0.03 -0.04 0.12 0.07 -0.23 0.28 -0.05 + 3 6 0.00 0.01 0.03 0.04 -0.12 -0.07 -0.23 0.28 -0.05 + 4 6 -0.01 0.00 -0.06 -0.04 0.06 -0.02 -0.01 -0.12 0.07 + 5 6 0.01 0.00 0.07 0.00 0.01 -0.07 -0.05 -0.01 -0.01 + 6 6 0.01 0.00 0.07 0.00 -0.01 0.07 -0.05 -0.01 -0.01 + 7 6 -0.01 -0.01 -0.09 0.02 -0.01 0.02 0.00 -0.05 0.01 + 8 6 -0.01 -0.01 -0.09 -0.02 0.01 -0.02 0.00 -0.05 0.01 + 9 1 -0.04 -0.05 -0.07 0.09 -0.24 0.01 0.13 -0.23 0.09 + 10 1 -0.04 -0.05 -0.07 -0.09 0.24 -0.01 0.13 -0.23 0.09 + 11 6 0.05 0.02 0.18 -0.10 0.00 -0.02 0.35 0.00 -0.06 + 12 6 -0.03 -0.02 -0.15 0.01 0.02 -0.05 -0.07 -0.09 0.02 + 13 1 0.09 0.06 0.53 0.16 0.10 0.56 -0.17 -0.10 0.07 + 14 6 0.05 0.02 0.18 0.10 0.00 0.02 0.35 0.00 -0.06 + 15 6 -0.03 -0.02 -0.15 -0.01 -0.02 0.05 -0.07 -0.09 0.02 + 16 1 0.09 0.06 0.53 -0.16 -0.10 -0.56 -0.17 -0.10 0.07 + 17 1 0.01 0.00 0.05 0.08 0.01 -0.13 0.19 0.00 0.00 + 18 1 -0.06 -0.03 -0.33 -0.03 0.01 -0.10 -0.12 0.14 0.09 + 19 1 -0.06 -0.03 -0.33 0.03 -0.01 0.10 -0.12 0.14 0.09 + 20 1 0.01 0.00 0.05 -0.08 -0.01 0.13 0.19 0.00 0.00 + 16 17 18 + A A A + Frequencies -- 467.5289 470.9609 508.9195 + Red. masses -- 1.3794 2.8810 2.8531 + Frc consts -- 0.1776 0.3765 0.4354 + IR Inten -- 140.0541 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.01 -0.06 0.04 0.05 -0.02 -0.07 0.03 -0.03 + 2 6 0.00 0.02 0.07 0.14 -0.05 0.07 -0.07 -0.06 -0.15 + 3 6 0.00 0.02 0.07 -0.14 0.05 -0.07 0.07 0.06 0.15 + 4 6 -0.01 -0.01 -0.06 -0.04 -0.05 0.02 0.07 -0.03 0.03 + 5 6 0.00 0.00 0.01 0.10 0.05 0.02 -0.07 -0.03 0.13 + 6 6 0.00 0.00 0.01 -0.10 -0.05 -0.02 0.07 0.03 -0.13 + 7 6 -0.01 0.00 -0.03 0.04 0.03 -0.05 -0.06 -0.03 -0.07 + 8 6 -0.01 0.00 -0.03 -0.04 -0.03 0.05 0.06 0.03 0.07 + 9 1 -0.08 -0.04 -0.09 -0.01 0.16 -0.02 -0.03 0.11 0.00 + 10 1 -0.08 -0.04 -0.09 0.01 -0.16 0.02 0.03 -0.11 0.00 + 11 6 0.03 0.01 0.07 0.16 0.00 -0.09 -0.07 -0.02 -0.08 + 12 6 0.00 0.00 0.03 -0.05 -0.04 -0.01 0.02 0.01 -0.02 + 13 1 -0.12 -0.07 -0.59 0.04 0.02 0.51 0.06 0.06 0.46 + 14 6 0.03 0.01 0.07 -0.16 0.00 0.09 0.07 0.02 0.08 + 15 6 0.00 0.00 0.03 0.05 0.04 0.01 -0.02 -0.01 0.02 + 16 1 -0.12 -0.07 -0.59 -0.04 -0.02 -0.51 -0.06 -0.06 -0.46 + 17 1 0.00 -0.01 -0.07 0.01 0.04 -0.06 -0.08 -0.03 0.16 + 18 1 -0.06 -0.03 -0.30 0.08 -0.12 -0.32 -0.17 0.01 -0.35 + 19 1 -0.06 -0.03 -0.30 -0.08 0.12 0.32 0.17 -0.01 0.35 + 20 1 0.00 -0.01 -0.07 -0.01 -0.04 0.06 0.08 0.03 -0.16 + 19 20 21 + A A A + Frequencies -- 524.6328 596.2552 597.3321 + Red. masses -- 3.5969 1.2354 1.2275 + Frc consts -- 0.5833 0.2588 0.2581 + IR Inten -- 14.4119 76.5771 0.0002 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.03 -0.15 0.01 0.01 0.00 -0.01 -0.01 0.00 + 2 6 0.03 0.06 0.26 0.01 -0.01 0.00 -0.02 0.00 -0.01 + 3 6 0.03 0.06 0.26 0.01 -0.01 0.00 0.02 0.00 0.01 + 4 6 0.00 -0.03 -0.15 0.01 0.01 0.00 0.01 0.01 0.00 + 5 6 -0.02 -0.01 -0.10 0.00 0.01 0.00 -0.01 -0.01 0.00 + 6 6 -0.02 -0.01 -0.10 0.00 0.01 0.00 0.01 0.01 0.00 + 7 6 0.01 0.01 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 + 8 6 0.01 0.01 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 + 9 1 -0.25 -0.06 -0.24 0.01 0.01 0.00 -0.01 -0.01 0.00 + 10 1 -0.25 -0.06 -0.24 0.01 0.01 0.00 0.01 0.01 0.00 + 11 6 0.00 -0.01 -0.09 0.03 0.00 -0.01 0.02 0.00 -0.01 + 12 6 -0.01 -0.01 -0.01 -0.09 -0.02 0.02 -0.09 -0.02 0.02 + 13 1 0.06 0.04 0.37 0.68 0.11 -0.14 0.68 0.11 -0.14 + 14 6 0.00 -0.01 -0.09 0.03 0.00 -0.01 -0.02 0.00 0.01 + 15 6 -0.01 -0.01 -0.01 -0.09 -0.02 0.02 0.09 0.02 -0.02 + 16 1 0.06 0.04 0.37 0.68 0.11 -0.14 -0.68 -0.11 0.14 + 17 1 -0.02 -0.03 -0.25 -0.01 0.01 0.00 0.00 -0.01 0.01 + 18 1 0.03 0.03 0.23 -0.01 0.00 0.01 0.00 0.01 0.00 + 19 1 0.03 0.03 0.23 -0.01 0.00 0.01 0.00 -0.01 0.00 + 20 1 -0.02 -0.03 -0.25 -0.01 0.01 0.00 0.00 0.01 -0.01 + 22 23 24 + A A A + Frequencies -- 663.2524 675.7022 738.6265 + Red. masses -- 1.4859 1.5044 6.0357 + Frc consts -- 0.3851 0.4047 1.9401 + IR Inten -- 31.7656 0.0000 172.6233 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.01 0.01 -0.01 0.02 0.01 0.08 0.08 -0.03 + 2 6 -0.01 0.00 -0.03 0.00 0.00 0.02 0.14 -0.13 -0.01 + 3 6 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.14 -0.13 -0.01 + 4 6 0.01 -0.01 0.01 0.01 -0.02 -0.01 0.08 0.08 -0.03 + 5 6 0.00 0.00 0.02 0.01 0.00 -0.01 -0.14 0.24 0.00 + 6 6 0.00 0.00 0.02 -0.01 0.00 0.01 -0.14 0.24 0.00 + 7 6 0.02 0.01 0.12 -0.02 -0.01 -0.13 -0.22 -0.02 0.04 + 8 6 0.02 0.01 0.12 0.02 0.01 0.13 -0.22 -0.02 0.04 + 9 1 -0.04 0.13 0.01 -0.01 -0.02 0.00 0.09 0.09 -0.03 + 10 1 -0.04 0.13 0.01 0.01 0.02 0.00 0.09 0.09 -0.03 + 11 6 -0.01 -0.01 -0.06 -0.01 -0.01 -0.06 0.17 -0.06 -0.03 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.01 + 13 1 0.03 0.02 0.13 0.02 0.01 0.14 -0.23 -0.17 0.06 + 14 6 -0.01 -0.01 -0.06 0.01 0.01 0.06 0.17 -0.06 -0.03 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.01 + 16 1 0.03 0.02 0.13 -0.02 -0.01 -0.14 -0.23 -0.17 0.06 + 17 1 -0.04 -0.03 -0.22 0.05 0.02 0.20 -0.23 0.23 -0.01 + 18 1 -0.11 -0.07 -0.61 0.12 0.07 0.63 -0.25 0.02 0.04 + 19 1 -0.11 -0.07 -0.61 -0.12 -0.07 -0.63 -0.25 0.02 0.05 + 20 1 -0.04 -0.03 -0.22 -0.05 -0.02 -0.20 -0.23 0.23 -0.01 + 25 26 27 + A A A + Frequencies -- 749.1188 792.6190 834.7064 + Red. masses -- 6.2201 1.3300 1.7059 + Frc consts -- 2.0566 0.4923 0.7003 + IR Inten -- 0.0000 20.2715 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.07 0.06 -0.06 -0.04 0.06 0.00 -0.08 0.14 0.00 + 2 6 0.17 -0.11 0.05 0.01 -0.01 0.02 0.02 -0.03 0.01 + 3 6 -0.17 0.11 -0.05 0.01 -0.01 0.02 -0.02 0.03 -0.01 + 4 6 -0.07 -0.06 0.06 -0.04 0.06 0.00 0.08 -0.14 0.00 + 5 6 -0.10 0.29 -0.02 -0.01 -0.01 -0.08 -0.01 -0.01 -0.07 + 6 6 0.10 -0.29 0.02 -0.01 -0.01 -0.08 0.01 0.01 0.07 + 7 6 -0.19 -0.01 0.02 0.01 0.01 0.05 0.01 0.01 0.03 + 8 6 0.19 0.01 -0.02 0.01 0.01 0.05 -0.01 -0.01 -0.03 + 9 1 0.09 0.18 -0.03 0.27 -0.51 0.01 0.25 -0.49 0.01 + 10 1 -0.09 -0.18 0.03 0.27 -0.51 0.01 -0.25 0.49 -0.01 + 11 6 -0.17 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 -0.02 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.19 0.17 -0.05 0.00 0.00 0.02 0.00 0.00 -0.01 + 14 6 0.17 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 0.02 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 -0.19 -0.17 0.05 0.00 0.00 0.02 0.00 0.00 0.01 + 17 1 -0.18 0.27 -0.05 0.06 0.04 0.34 0.06 0.05 0.38 + 18 1 -0.17 0.00 0.12 -0.03 -0.02 -0.18 -0.02 -0.01 -0.13 + 19 1 0.17 0.00 -0.12 -0.03 -0.02 -0.18 0.02 0.01 0.13 + 20 1 0.18 -0.27 0.05 0.06 0.04 0.34 -0.06 -0.05 -0.38 + 28 29 30 + A A A + Frequencies -- 905.5425 907.9077 917.0144 + Red. masses -- 4.6674 2.0252 1.8227 + Frc consts -- 2.2550 0.9836 0.9031 + IR Inten -- 7.4827 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.15 -0.06 0.04 0.08 -0.01 -0.05 -0.03 -0.07 0.05 + 2 6 -0.05 -0.04 0.01 0.03 0.02 0.03 -0.03 0.00 -0.01 + 3 6 -0.05 -0.04 0.01 -0.03 -0.02 -0.03 0.03 0.00 0.01 + 4 6 -0.15 -0.06 0.04 -0.08 0.01 0.05 0.03 0.07 -0.05 + 5 6 -0.02 0.20 0.01 0.02 -0.08 -0.06 -0.04 0.06 -0.07 + 6 6 -0.02 0.20 0.00 -0.02 0.08 0.06 0.04 -0.06 0.07 + 7 6 0.20 0.16 -0.06 -0.10 -0.07 0.04 0.09 0.07 -0.01 + 8 6 0.19 0.16 -0.06 0.10 0.07 -0.04 -0.09 -0.07 0.01 + 9 1 -0.14 -0.21 0.02 -0.03 0.34 -0.04 -0.28 0.24 0.01 + 10 1 -0.14 -0.21 0.02 0.03 -0.34 0.04 0.28 -0.24 -0.01 + 11 6 -0.02 -0.10 0.01 -0.02 -0.05 0.00 0.01 0.04 -0.01 + 12 6 0.03 -0.14 0.01 0.01 -0.06 0.01 -0.01 0.06 0.00 + 13 1 0.09 -0.15 0.00 0.05 -0.07 0.00 -0.04 0.06 0.00 + 14 6 -0.02 -0.10 0.01 0.02 0.05 0.00 -0.01 -0.04 0.01 + 15 6 0.03 -0.14 0.01 -0.01 0.06 -0.01 0.01 -0.06 0.00 + 16 1 0.09 -0.15 0.00 -0.05 0.07 0.00 0.04 -0.06 0.00 + 17 1 -0.27 0.18 -0.17 0.25 -0.02 0.48 -0.03 0.13 0.52 + 18 1 0.33 0.01 -0.03 -0.18 -0.02 -0.08 0.11 0.00 -0.15 + 19 1 0.33 0.01 -0.03 0.18 0.02 0.08 -0.11 0.00 0.15 + 20 1 -0.27 0.18 -0.17 -0.25 0.02 -0.48 0.03 -0.13 -0.52 + 31 32 33 + A A A + Frequencies -- 924.0614 997.6915 1073.0653 + Red. masses -- 1.2012 5.6155 2.4685 + Frc consts -- 0.6043 3.2933 1.6747 + IR Inten -- 26.1918 0.0000 99.0095 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.05 0.01 0.04 0.03 0.39 0.11 0.05 -0.04 + 2 6 0.00 0.00 0.01 0.01 -0.05 -0.11 -0.01 0.05 0.01 + 3 6 0.00 0.00 0.01 -0.01 0.05 0.11 -0.01 0.05 0.01 + 4 6 0.01 -0.05 0.01 -0.04 -0.03 -0.39 0.11 0.05 -0.04 + 5 6 -0.01 0.01 -0.07 0.15 0.07 -0.01 -0.09 -0.11 0.03 + 6 6 -0.01 0.01 -0.07 -0.15 -0.07 0.01 -0.09 -0.11 0.03 + 7 6 0.01 0.02 0.01 -0.10 -0.04 0.03 0.03 0.12 -0.02 + 8 6 0.01 0.02 0.01 0.10 0.04 -0.03 0.03 0.12 -0.02 + 9 1 -0.21 0.37 0.00 -0.17 -0.06 0.30 0.27 0.12 0.02 + 10 1 -0.21 0.37 0.00 0.17 0.06 -0.30 0.27 0.12 0.02 + 11 6 0.00 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.05 0.01 + 12 6 0.00 -0.01 0.00 0.01 -0.04 0.00 0.02 -0.08 0.01 + 13 1 0.01 -0.01 0.00 0.04 -0.04 0.00 0.04 -0.09 0.00 + 14 6 0.00 -0.01 0.01 0.03 0.02 -0.01 -0.03 -0.05 0.01 + 15 6 0.00 -0.01 0.00 -0.01 0.04 0.00 0.02 -0.08 0.01 + 16 1 0.01 -0.01 0.00 -0.04 0.04 0.00 0.04 -0.09 0.00 + 17 1 0.08 0.09 0.53 0.37 0.07 -0.06 -0.41 -0.12 0.09 + 18 1 0.00 -0.01 -0.10 -0.07 -0.11 -0.04 -0.14 0.35 -0.01 + 19 1 0.00 -0.01 -0.10 0.07 0.11 0.04 -0.14 0.35 -0.01 + 20 1 0.08 0.09 0.53 -0.37 -0.07 0.06 -0.41 -0.12 0.09 + 34 35 36 + A A A + Frequencies -- 1096.5836 1178.4132 1178.5241 + Red. masses -- 2.4177 1.6695 1.7089 + Frc consts -- 1.7129 1.3659 1.3984 + IR Inten -- 0.0000 17.8279 0.0010 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.11 0.06 0.06 0.03 0.01 -0.02 -0.07 -0.04 -0.07 + 2 6 -0.01 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.01 + 3 6 0.01 -0.03 0.00 -0.01 0.01 0.01 0.01 0.02 0.01 + 4 6 -0.11 -0.06 -0.06 0.03 0.01 -0.02 0.07 0.04 0.07 + 5 6 0.01 -0.09 0.01 -0.10 0.01 0.01 0.09 0.01 -0.01 + 6 6 -0.01 0.09 -0.01 -0.10 0.01 0.01 -0.09 -0.01 0.01 + 7 6 -0.03 0.15 -0.01 0.07 -0.10 0.00 -0.06 0.07 0.00 + 8 6 0.03 -0.15 0.01 0.07 -0.09 0.00 0.06 -0.08 0.00 + 9 1 0.28 0.13 0.12 0.15 0.08 0.03 -0.32 -0.17 -0.18 + 10 1 -0.28 -0.13 -0.12 0.15 0.08 0.03 0.32 0.18 0.18 + 11 6 0.03 0.05 -0.01 0.02 0.03 -0.01 0.01 0.02 0.00 + 12 6 -0.02 0.09 -0.01 -0.01 0.05 0.00 -0.01 0.04 0.00 + 13 1 -0.03 0.10 0.00 -0.02 0.06 0.00 -0.01 0.04 0.00 + 14 6 -0.03 -0.05 0.01 0.02 0.03 -0.01 -0.01 -0.02 0.00 + 15 6 0.02 -0.09 0.01 -0.01 0.05 0.00 0.01 -0.04 0.00 + 16 1 0.03 -0.10 0.00 -0.02 0.06 0.00 0.01 -0.04 0.00 + 17 1 -0.20 -0.10 0.05 -0.39 0.01 0.08 0.40 0.01 -0.09 + 18 1 -0.26 0.44 -0.01 0.32 -0.42 -0.01 -0.22 0.29 0.01 + 19 1 0.26 -0.44 0.01 0.32 -0.41 -0.01 0.23 -0.29 -0.01 + 20 1 0.20 0.10 -0.05 -0.39 0.01 0.08 -0.40 -0.01 0.09 + 37 38 39 + A A A + Frequencies -- 1290.9681 1343.8614 1391.6130 + Red. masses -- 1.2051 1.2790 2.2199 + Frc consts -- 1.1834 1.3609 2.5329 + IR Inten -- 446.5958 0.0000 9.7356 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.06 -0.03 -0.05 -0.04 -0.02 0.01 -0.04 -0.03 0.00 + 2 6 -0.01 -0.02 0.04 0.00 -0.03 0.02 -0.01 0.03 0.00 + 3 6 -0.01 -0.02 0.04 0.00 0.03 -0.02 -0.01 0.03 0.00 + 4 6 -0.06 -0.03 -0.05 0.04 0.02 -0.01 -0.04 -0.03 0.00 + 5 6 0.01 0.02 0.00 -0.07 0.02 0.01 0.17 -0.03 -0.03 + 6 6 0.01 0.02 0.00 0.07 -0.02 -0.01 0.17 -0.03 -0.03 + 7 6 0.00 0.01 0.00 0.05 -0.02 -0.01 -0.12 0.07 0.01 + 8 6 0.00 0.01 0.00 -0.05 0.02 0.01 -0.12 0.07 0.01 + 9 1 0.55 0.31 0.22 0.35 0.21 0.19 0.09 0.04 0.06 + 10 1 0.55 0.31 0.22 -0.35 -0.21 -0.19 0.09 0.04 0.06 + 11 6 0.00 0.00 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 + 14 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 16 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 + 17 1 0.21 0.02 -0.05 0.48 0.04 -0.10 -0.56 -0.05 0.10 + 18 1 0.00 0.01 0.00 -0.10 0.18 0.00 0.15 -0.29 0.01 + 19 1 0.00 0.01 0.00 0.10 -0.18 0.00 0.15 -0.29 0.01 + 20 1 0.21 0.02 -0.05 -0.48 -0.04 0.10 -0.56 -0.05 0.10 + 40 41 42 + A A A + Frequencies -- 1402.4379 1435.8551 1460.7596 + Red. masses -- 1.7046 1.6068 1.9508 + Frc consts -- 1.9754 1.9518 2.4526 + IR Inten -- 0.0000 26.6584 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 -0.02 -0.02 -0.04 -0.02 0.00 -0.12 -0.07 -0.01 + 2 6 -0.05 -0.02 0.02 0.02 0.01 0.00 -0.01 0.01 0.01 + 3 6 0.05 0.02 -0.02 0.02 0.01 0.00 0.01 -0.01 -0.01 + 4 6 0.04 0.02 0.02 -0.04 -0.02 0.00 0.12 0.07 0.01 + 5 6 0.05 -0.03 0.00 0.06 0.05 -0.02 0.13 0.04 -0.03 + 6 6 -0.05 0.03 0.00 0.06 0.05 -0.02 -0.13 -0.04 0.03 + 7 6 -0.08 0.12 0.00 0.05 -0.12 0.00 -0.01 -0.06 0.01 + 8 6 0.08 -0.12 0.00 0.05 -0.12 0.00 0.01 0.06 -0.01 + 9 1 0.30 0.16 0.12 0.04 0.02 0.04 0.32 0.17 0.19 + 10 1 -0.30 -0.16 -0.12 0.04 0.02 0.04 -0.32 -0.17 -0.19 + 11 6 -0.03 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 + 12 6 0.00 0.03 0.00 -0.01 0.03 0.00 0.00 -0.02 0.00 + 13 1 0.01 0.03 0.00 0.00 0.04 0.00 0.01 -0.02 0.00 + 14 6 0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 + 15 6 0.00 -0.03 0.00 -0.01 0.03 0.00 0.00 0.02 0.00 + 16 1 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.01 0.02 0.00 + 17 1 0.12 -0.03 -0.02 -0.39 0.05 0.07 -0.44 0.03 0.07 + 18 1 0.35 -0.45 -0.01 -0.36 0.42 0.02 -0.22 0.21 0.02 + 19 1 -0.35 0.45 0.01 -0.36 0.42 0.02 0.22 -0.21 -0.02 + 20 1 -0.12 0.03 0.02 -0.39 0.05 0.07 0.44 -0.03 -0.07 + 43 44 45 + A A A + Frequencies -- 1796.8059 1949.1198 2116.7024 + Red. masses -- 9.8136 10.6049 6.5787 + Frc consts -- 18.6673 23.7375 17.3664 + IR Inten -- 0.0000 941.7456 0.0001 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.23 0.12 -0.08 -0.27 -0.14 0.04 0.01 0.00 0.00 + 2 6 -0.45 -0.25 0.10 0.46 0.26 -0.10 -0.03 -0.02 0.01 + 3 6 0.45 0.25 -0.10 0.46 0.26 -0.10 0.03 0.02 -0.01 + 4 6 -0.23 -0.12 0.08 -0.27 -0.14 0.04 -0.01 0.00 0.00 + 5 6 0.13 0.14 -0.04 -0.17 -0.12 0.05 0.03 0.01 -0.01 + 6 6 -0.13 -0.14 0.04 -0.17 -0.12 0.05 -0.03 -0.01 0.01 + 7 6 0.07 -0.07 0.00 -0.02 0.02 0.00 0.01 -0.07 0.01 + 8 6 -0.07 0.07 0.00 -0.02 0.02 0.00 -0.01 0.07 -0.01 + 9 1 0.07 0.03 -0.21 -0.08 -0.04 0.16 0.01 0.00 0.00 + 10 1 -0.07 -0.03 0.21 -0.08 -0.04 0.16 -0.01 0.00 0.00 + 11 6 0.00 0.04 0.00 -0.01 0.06 0.00 0.08 -0.40 0.03 + 12 6 0.01 -0.05 0.00 0.01 -0.05 0.00 -0.06 0.28 -0.02 + 13 1 0.01 -0.07 0.01 0.02 -0.08 0.01 -0.09 0.48 -0.04 + 14 6 0.00 -0.04 0.00 -0.01 0.06 0.00 -0.08 0.40 -0.03 + 15 6 -0.01 0.05 0.00 0.01 -0.05 0.00 0.06 -0.28 0.02 + 16 1 -0.01 0.07 -0.01 0.02 -0.08 0.01 0.09 -0.48 0.04 + 17 1 -0.01 0.15 -0.03 0.00 -0.13 0.02 -0.02 0.00 0.00 + 18 1 -0.07 0.13 -0.02 0.04 -0.06 0.00 -0.02 -0.04 0.01 + 19 1 0.07 -0.13 0.02 0.04 -0.06 0.00 0.02 0.04 -0.01 + 20 1 0.01 -0.15 0.03 0.00 -0.13 0.02 0.02 0.00 0.00 + 46 47 48 + A A A + Frequencies -- 2118.0849 3157.9801 3158.2000 + Red. masses -- 6.5912 1.0862 1.0867 + Frc consts -- 17.4221 6.3825 6.3861 + IR Inten -- 24.3205 0.0078 17.5147 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.04 0.01 -0.01 0.00 -0.06 0.01 0.00 0.06 -0.01 + 6 6 0.04 0.01 -0.01 0.00 0.06 -0.01 0.00 0.06 -0.01 + 7 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 + 8 6 0.01 -0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 + 9 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 + 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 + 11 6 -0.08 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 0.06 -0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.09 -0.48 0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 14 6 -0.08 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 0.05 -0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 0.09 -0.48 0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 17 1 -0.02 0.00 0.00 -0.03 0.68 -0.08 0.03 -0.71 0.08 + 18 1 -0.02 -0.04 0.01 -0.07 -0.06 0.02 0.08 0.06 -0.02 + 19 1 -0.02 -0.04 0.01 0.08 0.06 -0.02 0.07 0.06 -0.02 + 20 1 -0.02 0.00 0.00 0.03 -0.71 0.08 0.03 -0.68 0.08 + 49 50 51 + A A A + Frequencies -- 3196.3013 3203.5250 3205.8945 + Red. masses -- 1.0907 1.0887 1.0884 + Frc consts -- 6.5651 6.5831 6.5905 + IR Inten -- 0.0000 4.5209 0.0008 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.01 -0.06 0.02 0.01 -0.06 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 -0.02 -0.01 0.06 0.02 0.01 -0.05 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 + 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.01 + 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.04 -0.01 + 9 1 -0.23 -0.11 0.66 -0.22 -0.10 0.65 0.00 0.00 0.01 + 10 1 0.23 0.11 -0.66 -0.22 -0.10 0.65 0.00 0.00 -0.01 + 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.10 -0.01 + 18 1 -0.01 -0.01 0.00 0.09 0.07 -0.02 0.54 0.42 -0.14 + 19 1 0.01 0.01 0.00 0.09 0.07 -0.02 -0.54 -0.42 0.15 + 20 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 -0.10 0.01 + 52 53 54 + A A A + Frequencies -- 3206.0465 3503.6073 3504.0269 + Red. masses -- 1.0887 1.1437 1.1440 + Frc consts -- 6.5929 8.2718 8.2760 + IR Inten -- 47.9523 0.0008 103.2820 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 -0.05 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 8 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 9 1 0.04 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 + 10 1 0.04 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 + 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 + 12 6 0.00 0.00 0.00 0.01 -0.08 0.01 0.01 -0.07 0.01 + 13 1 0.00 0.00 0.00 -0.13 0.69 -0.06 -0.13 0.69 -0.06 + 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 + 15 6 0.00 0.00 0.00 -0.01 0.07 -0.01 0.01 -0.08 0.01 + 16 1 0.00 0.00 0.00 0.13 -0.69 0.06 -0.13 0.69 -0.06 + 17 1 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 18 1 0.53 0.42 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 + 19 1 0.53 0.41 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 + 20 1 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 6 and mass 12.00000 + Atom 15 has atomic number 6 and mass 12.00000 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 1 and mass 1.00783 + Atom 18 has atomic number 1 and mass 1.00783 + Atom 19 has atomic number 1 and mass 1.00783 + Atom 20 has atomic number 1 and mass 1.00783 + Molecular mass: 152.06260 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 760.283825940.435226591.56941 + X 1.00000 0.00241 -0.00164 + Y -0.00243 0.99992 -0.01256 + Z 0.00161 0.01256 0.99992 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.11392 0.01458 0.01314 + Rotational constants (GHZ): 2.37377 0.30381 0.27380 + Zero-point vibrational energy 374786.8 (Joules/Mol) + 89.57620 (Kcal/Mol) + Warning -- explicit consideration of 21 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 44.85 52.86 76.29 107.26 165.60 + (Kelvin) 175.82 244.77 353.96 372.64 424.00 + 485.08 557.73 564.18 644.54 649.90 + 672.67 677.61 732.22 754.83 857.88 + 859.43 954.27 972.18 1062.72 1077.81 + 1140.40 1200.95 1302.87 1306.28 1319.38 + 1329.52 1435.45 1543.90 1577.74 1695.47 + 1695.63 1857.41 1933.51 2002.22 2017.79 + 2065.87 2101.70 2585.20 2804.35 3045.46 + 3047.45 4543.62 4543.94 4598.76 4609.15 + 4612.56 4612.78 5040.90 5041.51 + + Zero-point correction= 0.142749 (Hartree/Particle) + Thermal correction to Energy= 0.156095 + Thermal correction to Enthalpy= 0.157039 + Thermal correction to Gibbs Free Energy= 0.101347 + Sum of electronic and zero-point Energies= -461.102950 + Sum of electronic and thermal Energies= -461.089604 + Sum of electronic and thermal Enthalpies= -461.088659 + Sum of electronic and thermal Free Energies= -461.144352 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 97.951 47.857 117.214 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 40.967 + Rotational 0.889 2.981 31.765 + Vibrational 96.174 41.895 44.481 + Vibration 1 0.594 1.983 5.753 + Vibration 2 0.594 1.982 5.428 + Vibration 3 0.596 1.976 4.701 + Vibration 4 0.599 1.966 4.029 + Vibration 5 0.608 1.937 3.181 + Vibration 6 0.610 1.931 3.065 + Vibration 7 0.625 1.879 2.434 + Vibration 8 0.660 1.769 1.759 + Vibration 9 0.668 1.748 1.669 + Vibration 10 0.689 1.684 1.447 + Vibration 11 0.718 1.601 1.226 + Vibration 12 0.756 1.497 1.009 + Vibration 13 0.760 1.487 0.992 + Vibration 14 0.807 1.365 0.802 + Vibration 15 0.810 1.357 0.791 + Vibration 16 0.825 1.322 0.745 + Vibration 17 0.828 1.314 0.735 + Vibration 18 0.864 1.230 0.636 + Vibration 19 0.880 1.195 0.599 + Vibration 20 0.954 1.040 0.456 + Vibration 21 0.955 1.037 0.454 + Q Log10(Q) Ln(Q) + Total Bot 0.241893D-46 -46.616377 -107.338176 + Total V=0 0.110498D+20 19.043355 43.848945 + Vib (Bot) 0.168033D-60 -60.774604 -139.938698 + Vib (Bot) 1 0.664098D+01 0.822232 1.893259 + Vib (Bot) 2 0.563306D+01 0.750745 1.728653 + Vib (Bot) 3 0.389738D+01 0.590772 1.360303 + Vib (Bot) 4 0.276468D+01 0.441646 1.016926 + Vib (Bot) 5 0.177749D+01 0.249806 0.575200 + Vib (Bot) 6 0.167147D+01 0.223099 0.513705 + Vib (Bot) 7 0.118456D+01 0.073557 0.169371 + Vib (Bot) 8 0.794814D+00 -0.099735 -0.229648 + Vib (Bot) 9 0.750305D+00 -0.124762 -0.287276 + Vib (Bot) 10 0.647249D+00 -0.188929 -0.435025 + Vib (Bot) 11 0.551743D+00 -0.258263 -0.594672 + Vib (Bot) 12 0.463911D+00 -0.333565 -0.768063 + Vib (Bot) 13 0.457145D+00 -0.339946 -0.782756 + Vib (Bot) 14 0.383430D+00 -0.416314 -0.958598 + Vib (Bot) 15 0.379123D+00 -0.421220 -0.969895 + Vib (Bot) 16 0.361528D+00 -0.441858 -1.017415 + Vib (Bot) 17 0.357859D+00 -0.446288 -1.027616 + Vib (Bot) 18 0.320380D+00 -0.494335 -1.138248 + Vib (Bot) 19 0.306361D+00 -0.513766 -1.182990 + Vib (Bot) 20 0.251393D+00 -0.599646 -1.380737 + Vib (Bot) 21 0.250664D+00 -0.600909 -1.383644 + Vib (V=0) 0.767588D+05 4.885128 11.248424 + Vib (V=0) 1 0.715977D+01 0.854899 1.968478 + Vib (V=0) 2 0.615521D+01 0.789243 1.817299 + Vib (V=0) 3 0.442932D+01 0.646337 1.488245 + Vib (V=0) 4 0.330953D+01 0.519767 1.196807 + Vib (V=0) 5 0.234647D+01 0.370415 0.852912 + Vib (V=0) 6 0.224465D+01 0.351149 0.808552 + Vib (V=0) 7 0.178576D+01 0.251823 0.579844 + Vib (V=0) 8 0.143900D+01 0.158062 0.363951 + Vib (V=0) 9 0.140164D+01 0.146637 0.337644 + Vib (V=0) 10 0.131788D+01 0.119877 0.276026 + Vib (V=0) 11 0.124459D+01 0.095028 0.218810 + Vib (V=0) 12 0.118207D+01 0.072642 0.167263 + Vib (V=0) 13 0.117748D+01 0.070954 0.163378 + Vib (V=0) 14 0.113009D+01 0.053115 0.122301 + Vib (V=0) 15 0.112748D+01 0.052110 0.119987 + Vib (V=0) 16 0.111701D+01 0.048057 0.110656 + Vib (V=0) 17 0.111487D+01 0.047224 0.108736 + Vib (V=0) 18 0.109384D+01 0.038953 0.089692 + Vib (V=0) 19 0.108639D+01 0.035987 0.082863 + Vib (V=0) 20 0.105964D+01 0.025159 0.057931 + Vib (V=0) 21 0.105931D+01 0.025025 0.057622 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.737036D+08 7.867489 18.115562 + Rotational 0.195316D+07 6.290738 14.484959 + + xxx + IR Spectrum + + 33 333333 22 1 1 1111 1 1 11 11 + 55 222111 11 9 7 4443 3 2 11 00 99999 8 777665555444433 3 222111 + 00 000955 11 4 9 6309 4 9 77 97 92100 3 943769920765498 3 9547217533 + 44 664688 87 9 7 1622 4 1 98 73 84786 5 399637659182828 7 5960255371 + + X X X X X X X X X X X X X X X X XX XX X XX X X X + X X X X X X X + X X X X + X X X + X X + X X + X X + X X + X X + X + X + X + X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000007416 0.000003160 0.000002149 + 2 6 -0.000003106 -0.000003574 -0.000000636 + 3 6 0.000004657 0.000002978 0.000002450 + 4 6 -0.000009364 -0.000002876 -0.000002751 + 5 6 0.000003416 0.000001565 0.000002290 + 6 6 -0.000003122 -0.000000260 -0.000002725 + 7 6 -0.000001376 0.000000086 -0.000001281 + 8 6 0.000001985 -0.000000636 0.000002671 + 9 1 -0.000002132 0.000001408 -0.000000234 + 10 1 0.000002320 -0.000001226 -0.000000016 + 11 6 -0.000000732 0.000001969 -0.000000858 + 12 6 0.000000881 -0.000003545 0.000000612 + 13 1 -0.000000239 0.000000345 -0.000000324 + 14 6 0.000000441 0.000000152 0.000000399 + 15 6 -0.000000410 0.000001574 -0.000000254 + 16 1 0.000000085 -0.000000145 0.000000212 + 17 1 -0.000000165 -0.000000459 -0.000000019 + 18 1 -0.000000759 -0.000000185 -0.000000022 + 19 1 0.000000607 0.000000120 -0.000000051 + 20 1 -0.000000403 -0.000000450 -0.000001613 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000009364 RMS 0.000002324 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Tue Feb 24 18:29:18 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- 0.00019 0.00027 0.00066 0.00091 0.00201 + Eigenvalues --- 0.00267 0.00372 0.00859 0.01096 0.01338 + Eigenvalues --- 0.01357 0.01525 0.01552 0.03209 0.03329 + Eigenvalues --- 0.03566 0.03707 0.04530 0.04681 0.04939 + Eigenvalues --- 0.05225 0.06977 0.07660 0.08379 0.09476 + Eigenvalues --- 0.09836 0.10401 0.11422 0.12469 0.13818 + Eigenvalues --- 0.14865 0.16042 0.16108 0.18161 0.18749 + Eigenvalues --- 0.19672 0.21776 0.29734 0.41425 0.43723 + Eigenvalues --- 0.55949 0.67294 0.71527 0.78079 0.82223 + Eigenvalues --- 0.83722 0.92366 0.93892 0.97554 0.99753 + Eigenvalues --- 1.54632 1.76891 2.38985 2.39364 + Angle between quadratic step and forces= 84.70 degrees. + Linear search not attempted -- first point. + TrRot= 0.000001 -0.000001 0.000005 0.000000 -0.000001 0.000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -0.83228 0.00001 0.00000 -0.00003 -0.00002 -0.83230 + Y1 -0.47228 0.00000 0.00000 0.00017 0.00017 -0.47211 + Z1 -1.01738 0.00000 0.00000 -0.00012 -0.00012 -1.01750 + X2 -3.00236 0.00000 0.00000 0.00004 0.00004 -3.00232 + Y2 -1.62223 0.00000 0.00000 0.00003 0.00003 -1.62220 + Z2 -0.59760 0.00000 0.00000 -0.00013 -0.00013 -0.59773 + X3 3.00233 0.00000 0.00000 0.00000 0.00000 3.00232 + Y3 1.62211 0.00000 0.00000 0.00009 0.00009 1.62219 + Z3 0.59785 0.00000 0.00000 -0.00011 -0.00011 0.59774 + X4 0.83234 -0.00001 0.00000 -0.00003 -0.00003 0.83231 + Y4 0.47199 0.00000 0.00000 0.00012 0.00012 0.47210 + Z4 1.01763 0.00000 0.00000 -0.00012 -0.00012 1.01751 + X5 -5.14268 0.00000 0.00000 0.00008 0.00008 -5.14260 + Y5 -2.83308 0.00000 0.00000 -0.00003 -0.00003 -2.83311 + Z5 -0.00684 0.00000 0.00000 -0.00014 -0.00014 -0.00698 + X6 5.14259 0.00000 0.00000 0.00001 0.00001 5.14261 + Y6 2.83310 0.00000 0.00000 0.00000 0.00000 2.83311 + Z6 0.00720 0.00000 0.00000 -0.00021 -0.00021 0.00700 + X7 -7.56001 0.00000 0.00000 0.00006 0.00006 -7.55995 + Y7 -1.70511 0.00000 0.00000 -0.00008 -0.00008 -1.70519 + Z7 0.29392 0.00000 0.00000 -0.00006 -0.00006 0.29386 + X8 7.55994 0.00000 0.00000 0.00001 0.00001 7.55996 + Y8 1.70526 0.00000 0.00000 -0.00007 -0.00007 1.70519 + Z8 -0.29382 0.00000 0.00000 -0.00003 -0.00002 -0.29384 + X9 -0.18796 0.00000 0.00000 -0.00015 -0.00015 -0.18811 + Y9 -0.16620 0.00000 0.00000 0.00037 0.00037 -0.16583 + Z9 -2.94343 0.00000 0.00000 -0.00013 -0.00013 -2.94356 + X10 0.18810 0.00000 0.00000 0.00001 0.00001 0.18811 + Y10 0.16575 0.00000 0.00000 0.00008 0.00008 0.16583 + Z10 2.94368 0.00000 0.00000 -0.00012 -0.00011 2.94357 + X11 8.02535 0.00000 0.00000 -0.00005 -0.00005 8.02531 + Y11 -0.88836 0.00000 0.00000 -0.00007 -0.00007 -0.88843 + Z11 -0.07667 0.00000 0.00000 0.00017 0.00018 -0.07649 + X12 8.47343 0.00000 0.00000 -0.00009 -0.00008 8.47335 + Y12 -3.14550 0.00000 0.00000 -0.00006 -0.00006 -3.14556 + Z12 0.11152 0.00000 0.00000 0.00036 0.00038 0.11190 + X13 8.83632 0.00000 0.00000 -0.00014 -0.00014 8.83618 + Y13 -5.11980 0.00000 0.00000 -0.00006 -0.00006 -5.11986 + Z13 0.27212 0.00000 0.00000 0.00047 0.00048 0.27260 + X14 -8.02533 0.00000 0.00000 0.00003 0.00003 -8.02530 + Y14 0.88849 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BRONOWSKI + Job cpu time: 0 days 3 hours 32 minutes 18.3 seconds. + File lengths (MBytes): RWF= 9465 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Tue Feb 24 18:29:19 2015. diff --git a/gaussian/H-CC-H-CNO-zzz-1-b2opt631s.log b/gaussian/H-CC-H-CNO-zzz-1-b2opt631s.log new file mode 100644 index 0000000..f98e2e7 --- /dev/null +++ b/gaussian/H-CC-H-CNO-zzz-1-b2opt631s.log @@ -0,0 +1,4666 @@ + Entering Gaussian System, Link 0=g09 + Input=H-CC-H-CNO-zzz-1-b2opt631s.gjf + Output=H-CC-H-CNO-zzz-1-b2opt631s.log + Initial command: + /opt/g09/l1.exe /scratch/g09/Gau-20120.inp -scrdir=/scratch/g09/ + Entering Link 1 = /opt/g09/l1.exe PID= 20122. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 17-Mar-2015 + ****************************************** + %mem=5000MB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ------------------------------- + # opt 6-31g(d) rb2plypd=fc freq + ------------------------------- + 1/18=20,19=15,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,74=-49,116=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,10=2/1; + 9/15=2,16=-3/6; + 10/5=1/2; + 6/7=2,8=2,9=2,10=2/1; + 7/12=2/1,2,3,16; + 1/18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,74=-49,116=1/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 8/6=4,10=2/1; + 9/15=2,16=-3/6; + 10/5=1/2; + 7/12=2/1,2,3,16; + 1/18=20,19=15/3(-8); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2/1; + 99//99; + --- + xxx + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N 1.25928 0.3079 0.00048 + C 0.07838 0.61742 0.00036 + C -0.54598 -0.79033 -0.00198 + O 1.99353 -0.68102 -0.00051 + C 0.4159 -1.56502 -0.00011 + H 0.7089 -2.58805 0.01805 + H -1.58579 -0.53797 0.00047 + H -0.54507 1.48703 -0.00051 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.2208 estimate D2E/DX2 ! + ! R2 R(1,4) 1.2317 estimate D2E/DX2 ! + ! R3 R(2,3) 1.54 estimate D2E/DX2 ! + ! R4 R(2,8) 1.07 estimate D2E/DX2 ! + ! R5 R(3,5) 1.235 estimate D2E/DX2 ! + ! R6 R(3,7) 1.07 estimate D2E/DX2 ! + ! R7 R(5,6) 1.0643 estimate D2E/DX2 ! + ! A1 A(2,1,4) 141.2798 estimate D2E/DX2 ! + ! A2 A(1,2,3) 99.2306 estimate D2E/DX2 ! + ! A3 A(1,2,8) 140.3252 estimate D2E/DX2 ! + ! A4 A(3,2,8) 120.4441 estimate D2E/DX2 ! + ! A5 A(2,3,5) 104.9296 estimate D2E/DX2 ! + ! A6 A(2,3,7) 100.2752 estimate D2E/DX2 ! + ! A7 A(5,3,7) 154.7939 estimate D2E/DX2 ! + ! A8 A(3,5,6) 144.82 estimate D2E/DX2 ! + ! D1 D(4,1,2,3) -0.0067 estimate D2E/DX2 ! + ! D2 D(4,1,2,8) -179.8537 estimate D2E/DX2 ! + ! D3 D(1,2,3,5) 0.1215 estimate D2E/DX2 ! + ! D4 D(1,2,3,7) 179.8592 estimate D2E/DX2 ! + ! D5 D(8,2,3,5) -179.9918 estimate D2E/DX2 ! + ! D6 D(8,2,3,7) -0.2541 estimate D2E/DX2 ! + ! D7 D(2,3,5,6) 178.3129 estimate D2E/DX2 ! + ! D8 D(7,3,5,6) -1.0809 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 33 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.259282 0.307901 0.000483 + 2 6 0 0.078376 0.617422 0.000360 + 3 6 0 -0.545977 -0.790334 -0.001984 + 4 8 0 1.993525 -0.681022 -0.000506 + 5 6 0 0.415899 -1.565015 -0.000111 + 6 1 0 0.708901 -2.588055 0.018048 + 7 1 0 -1.585787 -0.537966 0.000467 + 8 1 0 -0.545073 1.487026 -0.000505 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.220796 0.000000 + 3 C 2.113075 1.540000 0.000000 + 4 O 1.231699 2.313818 2.541854 0.000000 + 5 C 2.054047 2.208383 1.235046 1.808411 0.000000 + 6 H 2.947845 3.266949 2.192469 2.299430 1.064326 + 7 H 2.968149 2.025922 1.070000 3.582170 2.249795 + 8 H 2.155466 1.070000 2.277360 3.338400 3.199753 + 6 7 8 + 6 H 0.000000 + 7 H 3.077136 0.000000 + 8 H 4.263693 2.276769 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.489263 -0.827048 0.000290 + 2 6 0 0.726604 -0.936630 0.000167 + 3 6 0 1.109081 0.555116 -0.002176 + 4 8 0 -1.377210 0.026552 -0.000699 + 5 6 0 0.032145 1.159720 -0.000303 + 6 1 0 -0.426312 2.120073 0.017856 + 7 1 0 2.176333 0.478519 0.000274 + 8 1 0 1.485519 -1.690916 -0.000698 + --------------------------------------------------------------------- + Rotational constants (GHZ): 10.7031035 8.1254100 4.6189357 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 160.7869410550 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 160.7852454417 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state of the initial guess is 1-A. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521786. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -245.353088273 A.U. after 17 cycles + Convg = 0.4491D-08 -V/T = 2.0042 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6160744702D-01 E2= -0.3524502146D-01 + alpha-beta T2 = 0.3270139197D+00 E2= -0.1851867188D+00 + beta-beta T2 = 0.6160744702D-01 E2= -0.3524502146D-01 + E2(B2PLYPD) = -0.2556767617D+00 E(B2PLYPD) = -0.24560876503451D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=5.76D-03 Max=1.35D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=3.49D-03 Max=6.07D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=1.60D-03 Max=1.81D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=1.15D-03 Max=1.58D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=5.77D-04 Max=7.89D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=2.83D-04 Max=3.46D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-04 Max=1.44D-03 + LinEq1: Iter= 7 NonCon= 1 RMS=4.96D-05 Max=4.81D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=2.20D-05 Max=2.38D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-05 Max=1.29D-04 + LinEq1: Iter= 10 NonCon= 1 RMS=2.74D-06 Max=2.50D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=5.12D-07 Max=5.68D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=1.03D-07 Max=7.80D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.87D-08 Max=2.50D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.50D-09 Max=8.85D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.23D-09 Max=1.87D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=2.46D-10 Max=1.81D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=4.74D-11 Max=5.59D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.83740 -14.89877 -10.67423 -10.67243 -10.63916 + Alpha occ. eigenvalues -- -1.30545 -1.01607 -0.89553 -0.71914 -0.67142 + Alpha occ. eigenvalues -- -0.60593 -0.56441 -0.55454 -0.54830 -0.41600 + Alpha occ. eigenvalues -- -0.37548 -0.30660 -0.26324 + Alpha virt. eigenvalues -- 0.04191 0.06119 0.14590 0.16376 0.20057 + Alpha virt. eigenvalues -- 0.21534 0.28362 0.36194 0.42468 0.44774 + Alpha virt. eigenvalues -- 0.58610 0.60152 0.66045 0.68054 0.72062 + Alpha virt. eigenvalues -- 0.73970 0.75633 0.78234 0.87456 0.88434 + Alpha virt. eigenvalues -- 0.89025 0.93328 0.94313 0.98121 1.03750 + Alpha virt. eigenvalues -- 1.07813 1.13829 1.14937 1.24512 1.31534 + Alpha virt. eigenvalues -- 1.40601 1.42462 1.51297 1.53680 1.58304 + Alpha virt. eigenvalues -- 1.62217 1.68445 1.72272 1.81662 1.83095 + Alpha virt. eigenvalues -- 1.95195 2.02639 2.06992 2.13928 2.32149 + Alpha virt. eigenvalues -- 2.33074 2.43175 2.45647 2.56811 2.58372 + Alpha virt. eigenvalues -- 2.61172 2.75497 2.81095 2.92040 2.99213 + Alpha virt. eigenvalues -- 3.13530 3.24101 3.38670 4.06126 4.26151 + Alpha virt. eigenvalues -- 4.28648 4.35717 4.59147 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.489346 0.640645 -0.090151 0.206466 -0.228996 0.007134 + 2 C 0.640645 4.871339 0.283244 -0.080227 -0.090686 0.004171 + 3 C -0.090151 0.283244 5.011698 -0.033681 0.772300 -0.029602 + 4 O 0.206466 -0.080227 -0.033681 8.132665 0.156771 -0.023535 + 5 C -0.228996 -0.090686 0.772300 0.156771 5.140398 0.356900 + 6 H 0.007134 0.004171 -0.029602 -0.023535 0.356900 0.492517 + 7 H 0.005567 -0.040597 0.356177 0.001616 -0.019971 -0.000022 + 8 H -0.027831 0.381456 -0.060271 0.002133 0.002700 -0.000081 + 7 8 + 1 N 0.005567 -0.027831 + 2 C -0.040597 0.381456 + 3 C 0.356177 -0.060271 + 4 O 0.001616 0.002133 + 5 C -0.019971 0.002700 + 6 H -0.000022 -0.000081 + 7 H 0.475230 -0.001372 + 8 H -0.001372 0.486286 + Mulliken atomic charges: + 1 + 1 N -0.002180 + 2 C 0.030653 + 3 C -0.209715 + 4 O -0.362208 + 5 C -0.089417 + 6 H 0.192517 + 7 H 0.223372 + 8 H 0.216978 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.002180 + 2 C 0.247631 + 3 C 0.013657 + 4 O -0.362208 + 5 C 0.103100 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 282.5870 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 3.0013 Y= 0.6740 Z= 0.0175 Tot= 3.0761 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -25.8368 YY= -26.5389 ZZ= -29.4935 + XY= -3.6343 XZ= -0.0105 YZ= 0.0414 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4529 YY= 0.7508 ZZ= -2.2038 + XY= -3.6343 XZ= -0.0105 YZ= 0.0414 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 6.8067 YYY= 3.3111 ZZZ= 0.0195 XYY= -0.1652 + XXY= -2.5980 XXZ= 0.0107 XZZ= -2.9379 YZZ= -1.0479 + YYZ= 0.0938 XYZ= -0.0174 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -156.1788 YYYY= -145.3348 ZZZZ= -27.3982 XXXY= -5.4171 + XXXZ= 0.0373 YYYX= -15.6728 YYYZ= 0.1643 ZZZX= 0.0397 + ZZZY= -0.0297 XXYY= -51.5982 XXZZ= -34.9769 YYZZ= -33.1401 + XXYZ= 0.0042 YYXZ= -0.0319 ZZXY= -0.5501 + N-N= 1.607852454417D+02 E-N=-8.953476014098D+02 KE= 2.443168501654D+02 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.148912603 0.236749892 0.000000497 + 2 6 -0.026181685 -0.073168009 -0.000516416 + 3 6 -0.073291584 0.080663794 0.000141378 + 4 8 -0.109943684 -0.061535781 0.000163165 + 5 6 0.068114728 -0.155732405 0.000754540 + 6 1 -0.005810026 -0.010128027 -0.000555979 + 7 1 -0.013949862 -0.032243463 -0.000017269 + 8 1 0.012149511 0.015394000 0.000030084 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.236749892 RMS 0.077099944 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.290841732 RMS 0.082714727 + Search for a local minimum. + Step number 1 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + Eigenvalues --- 0.00237 0.02061 0.03171 0.04062 0.04271 + Eigenvalues --- 0.15999 0.16000 0.16000 0.22000 0.22000 + Eigenvalues --- 0.25000 0.28519 0.37230 0.37230 0.37956 + Eigenvalues --- 0.89016 0.90382 0.950321000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-2.77237629D-01 EMin= 2.36824182D-03 + Linear search not attempted -- first point. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.419 + Iteration 1 RMS(Cart)= 0.11137109 RMS(Int)= 0.00807668 + Iteration 2 RMS(Cart)= 0.01596650 RMS(Int)= 0.00023399 + Iteration 3 RMS(Cart)= 0.00020836 RMS(Int)= 0.00003446 + Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003446 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.30697 -0.00673 0.00000 -0.00230 -0.00230 2.30467 + R2 2.32757 -0.01613 0.00000 -0.00573 -0.00573 2.32185 + R3 2.91018 0.11746 0.00000 0.08754 0.08754 2.99772 + R4 2.02201 0.00543 0.00000 0.00351 0.00351 2.02551 + R5 2.33390 0.15256 0.00000 0.05478 0.05478 2.38868 + R6 2.02201 0.00595 0.00000 0.00384 0.00384 2.02585 + R7 2.01129 0.00813 0.00000 0.00519 0.00519 2.01647 + A1 2.46580 -0.29084 0.00000 -0.23122 -0.23122 2.23457 + A2 1.73190 0.06927 0.00000 0.05840 0.05840 1.79030 + A3 2.44914 -0.05369 0.00000 -0.04746 -0.04746 2.40168 + A4 2.10215 -0.01559 0.00000 -0.01094 -0.01094 2.09121 + A5 1.83137 0.12807 0.00000 0.10796 0.10796 1.93933 + A6 1.75013 -0.02903 0.00000 -0.02042 -0.02042 1.72971 + A7 2.70166 -0.09903 0.00000 -0.08753 -0.08753 2.61413 + A8 2.52759 -0.01681 0.00000 -0.01611 -0.01611 2.51147 + D1 -0.00012 -0.00016 0.00000 -0.00024 -0.00024 -0.00036 + D2 -3.13904 -0.00027 0.00000 -0.00033 -0.00033 -3.13937 + D3 0.00212 -0.00006 0.00000 -0.00023 -0.00030 0.00182 + D4 3.13913 -0.00011 0.00000 -0.00003 0.00003 3.13917 + D5 -3.14145 -0.00009 0.00000 -0.00026 -0.00033 3.14141 + D6 -0.00444 -0.00014 0.00000 -0.00007 0.00000 -0.00443 + D7 3.11215 0.00153 0.00000 0.00185 0.00179 3.11393 + D8 -0.01887 -0.00052 0.00000 -0.00053 -0.00046 -0.01932 + Item Value Threshold Converged? + Maximum Force 0.290842 0.000450 NO + RMS Force 0.082715 0.000300 NO + Maximum Displacement 0.287880 0.001800 NO + RMS Displacement 0.115065 0.001200 NO + Predicted change in Energy=-1.043278D-01 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.308909 0.460240 0.000058 + 2 6 0 0.106391 0.663528 0.000003 + 3 6 0 -0.492262 -0.805499 -0.001365 + 4 8 0 1.893982 -0.620184 -0.000408 + 5 6 0 0.427862 -1.672187 0.000219 + 6 1 0 0.624465 -2.720843 0.017803 + 7 1 0 -1.536536 -0.563136 0.001212 + 8 1 0 -0.553666 1.508037 -0.001269 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.219580 0.000000 + 3 C 2.201435 1.586326 0.000000 + 4 O 1.228669 2.200772 2.393430 0.000000 + 5 C 2.307270 2.357734 1.264034 1.804500 0.000000 + 6 H 3.253931 3.423841 2.217203 2.454541 1.067071 + 7 H 3.023881 2.050346 1.072032 3.430992 2.255849 + 8 H 2.137070 1.071855 2.314351 3.243502 3.328247 + 6 7 8 + 6 H 0.000000 + 7 H 3.053833 0.000000 + 8 H 4.389964 2.292553 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.088347 -0.027245 0.000839 + 2 6 0 0.539065 1.061637 0.001233 + 3 6 0 -0.998843 0.672717 -0.001934 + 4 8 0 0.565210 -1.138979 -0.001110 + 5 6 0 -1.151212 -0.582100 -0.001609 + 6 1 0 -1.879110 -1.362190 0.014594 + 7 1 0 -1.422837 1.657335 0.001118 + 8 1 0 0.827769 2.093878 0.001151 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.6672853 8.4592898 4.5115435 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 158.8877196523 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 158.8860670002 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6522224. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -245.429496605 A.U. after 17 cycles + Convg = 0.6417D-08 -V/T = 2.0056 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6064502311D-01 E2= -0.3480041266D-01 + alpha-beta T2 = 0.3212056769D+00 E2= -0.1833818718D+00 + beta-beta T2 = 0.6064502311D-01 E2= -0.3480041266D-01 + E2(B2PLYPD) = -0.2529826972D+00 E(B2PLYPD) = -0.24568247930245D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=5.38D-03 Max=1.20D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=3.06D-03 Max=5.04D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=1.30D-03 Max=1.46D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=7.84D-04 Max=9.03D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=3.89D-04 Max=5.29D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-04 Max=2.32D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=9.91D-05 Max=1.41D-03 + LinEq1: Iter= 7 NonCon= 1 RMS=5.13D-05 Max=4.59D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=1.91D-05 Max=2.18D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=9.27D-06 Max=9.61D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=2.06D-06 Max=1.68D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=3.93D-07 Max=3.03D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=7.67D-08 Max=8.44D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.23D-08 Max=1.03D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=2.39D-09 Max=1.96D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=3.81D-10 Max=2.36D-09 + LinEq1: Iter= 16 NonCon= 1 RMS=7.53D-11 Max=1.00D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=1.42D-11 Max=1.18D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.102465566 0.123412783 -0.000143848 + 2 6 -0.073405675 -0.077019379 -0.000406092 + 3 6 -0.043110861 0.086778722 0.000240976 + 4 8 -0.040770170 -0.082044022 0.000261529 + 5 6 0.054137401 -0.028049744 0.000543767 + 6 1 0.003755961 -0.004429556 -0.000482199 + 7 1 -0.013721837 -0.031202901 -0.000046020 + 8 1 0.010649615 0.012554097 0.000031888 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.123412783 RMS 0.050007480 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.173946232 RMS 0.047131819 + Search for a local minimum. + Step number 2 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -7.37D-02 DEPred=-1.04D-01 R= 7.07D-01 + SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 + Trust test= 7.07D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00237 0.01970 0.02891 0.04062 0.04271 + Eigenvalues --- 0.14387 0.16000 0.16034 0.17802 0.22018 + Eigenvalues --- 0.27305 0.37220 0.37230 0.37949 0.76042 + Eigenvalues --- 0.85569 0.93261 1.606381000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-1.49939837D-01 EMin= 2.36823779D-03 + Quartic linear search produced a step of 0.38019. + Maximum step size ( 0.505) exceeded in Quadratic search. + -- Step size scaled by 0.764 + Iteration 1 RMS(Cart)= 0.18916615 RMS(Int)= 0.07174205 + Iteration 2 RMS(Cart)= 0.10815761 RMS(Int)= 0.02947543 + Iteration 3 RMS(Cart)= 0.06242819 RMS(Int)= 0.00426498 + Iteration 4 RMS(Cart)= 0.00395122 RMS(Int)= 0.00005466 + Iteration 5 RMS(Cart)= 0.00000627 RMS(Int)= 0.00005459 + Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005459 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.30467 0.05393 -0.00087 0.04451 0.04364 2.34831 + R2 2.32185 0.05273 -0.00218 0.04432 0.04215 2.36399 + R3 2.99772 -0.02179 0.03328 -0.03778 -0.00449 2.99323 + R4 2.02551 0.00333 0.00133 0.00648 0.00781 2.03332 + R5 2.38868 0.06442 0.02083 0.07542 0.09625 2.48493 + R6 2.02585 0.00631 0.00146 0.01180 0.01326 2.03911 + R7 2.01647 0.00504 0.00197 0.00967 0.01164 2.02811 + A1 2.23457 -0.17395 -0.08791 -0.41610 -0.50401 1.73057 + A2 1.79030 -0.04837 0.02220 -0.11930 -0.09710 1.69320 + A3 2.40168 0.00786 -0.01804 0.01220 -0.00585 2.39583 + A4 2.09121 0.04051 -0.00416 0.10710 0.10295 2.19415 + A5 1.93933 -0.05206 0.04105 -0.12726 -0.08621 1.85311 + A6 1.72971 0.05997 -0.00776 0.16258 0.15481 1.88453 + A7 2.61413 -0.00790 -0.03328 -0.03531 -0.06859 2.54554 + A8 2.51147 0.00583 -0.00613 0.01845 0.01232 2.52380 + D1 -0.00036 -0.00027 -0.00009 -0.00117 -0.00126 -0.00162 + D2 -3.13937 -0.00030 -0.00012 -0.00132 -0.00145 -3.14081 + D3 0.00182 -0.00034 -0.00011 -0.00171 -0.00193 -0.00010 + D4 3.13917 -0.00004 0.00001 -0.00040 -0.00029 3.13888 + D5 3.14141 -0.00034 -0.00012 -0.00170 -0.00193 3.13948 + D6 -0.00443 -0.00004 0.00000 -0.00039 -0.00029 -0.00472 + D7 3.11393 0.00069 0.00068 0.00282 0.00338 3.11731 + D8 -0.01932 -0.00009 -0.00017 -0.00048 -0.00053 -0.01986 + Item Value Threshold Converged? + Maximum Force 0.173946 0.000450 NO + RMS Force 0.047132 0.000300 NO + Maximum Displacement 1.275016 0.001800 NO + RMS Displacement 0.326975 0.001200 NO + Predicted change in Energy=-9.530877D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.342735 0.392075 0.000375 + 2 6 0 0.141391 0.709889 -0.000392 + 3 6 0 -0.447634 -0.760464 -0.000561 + 4 8 0 1.219272 -0.852787 0.002459 + 5 6 0 0.588481 -1.570158 0.000037 + 6 1 0 0.895129 -2.598532 0.015378 + 7 1 0 -1.524238 -0.687906 0.001565 + 8 1 0 -0.435991 1.617840 -0.002610 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.242672 0.000000 + 3 C 2.129265 1.583948 0.000000 + 4 O 1.250971 1.898366 1.669464 0.000000 + 5 C 2.102204 2.323468 1.314967 0.955262 0.000000 + 6 H 3.023956 3.393232 2.276348 1.775630 1.073230 + 7 H 3.063641 2.174432 1.079048 2.748460 2.289530 + 8 H 2.160179 1.075987 2.378334 2.973872 3.348564 + 6 7 8 + 6 H 0.000000 + 7 H 3.082859 0.000000 + 8 H 4.421538 2.549659 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.746288 -0.864684 -0.000172 + 2 6 0 1.172019 0.302786 0.000868 + 3 6 0 -0.238684 1.023066 -0.000797 + 4 8 0 -0.482193 -0.628542 0.000226 + 5 6 0 -1.139233 0.064867 -0.002541 + 6 1 0 -2.191252 -0.147018 0.010950 + 7 1 0 -0.068538 2.088610 0.002639 + 8 1 0 2.128710 0.795220 0.000625 + --------------------------------------------------------------------- + Rotational constants (GHZ): 14.3323516 9.3837079 5.6708931 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 178.7912297252 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 178.7896754972 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6522071. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -245.077865290 A.U. after 15 cycles + Convg = 0.4368D-08 -V/T = 1.9934 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4739347732D-01 E2= -0.3184082958D-01 + alpha-beta T2 = 0.2477597600D+00 E2= -0.1661559173D+00 + beta-beta T2 = 0.4739347732D-01 E2= -0.3184082958D-01 + E2(B2PLYPD) = -0.2298375765D+00 E(B2PLYPD) = -0.24530770286648D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340525. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=4.90D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.02D-03 Max=1.27D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=5.39D-04 Max=9.18D-03 + LinEq1: Iter= 3 NonCon= 1 RMS=2.79D-04 Max=3.24D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=6.95D-05 Max=1.01D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=3.98D-05 Max=5.13D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.39D-05 Max=1.26D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-06 Max=3.94D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=1.26D-06 Max=8.56D-06 + LinEq1: Iter= 9 NonCon= 1 RMS=3.49D-07 Max=4.35D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=1.34D-07 Max=1.74D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=4.00D-08 Max=3.93D-07 + LinEq1: Iter= 12 NonCon= 1 RMS=5.56D-09 Max=4.05D-08 + LinEq1: Iter= 13 NonCon= 1 RMS=1.23D-09 Max=1.39D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=2.02D-10 Max=1.57D-09 + LinEq1: Iter= 15 NonCon= 0 RMS=5.10D-11 Max=3.48D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.104963628 0.089793527 0.000120653 + 2 6 -0.161838776 -0.083042422 -0.000406509 + 3 6 -0.262575359 0.121169371 -0.000449138 + 4 8 1.124716618 0.711215110 0.002655504 + 5 6 -0.791817071 -0.795838561 -0.001082399 + 6 1 -0.012193896 -0.025848545 -0.000593329 + 7 1 -0.011235193 -0.025471404 -0.000250935 + 8 1 0.009980048 0.008022924 0.000006154 + ------------------------------------------------------------------- + Cartesian Forces: Max 1.124716618 RMS 0.363358664 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 3.349310735 RMS 1.164872110 + Search for a local minimum. + Step number 3 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 3 2 + DE= 3.75D-01 DEPred=-9.53D-02 R=-3.93D+00 + Trust test=-3.93D+00 RLast= 5.69D-01 DXMaxT set to 2.52D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00237 0.01833 0.02614 0.04062 0.04271 + Eigenvalues --- 0.13021 0.16000 0.16044 0.19143 0.26896 + Eigenvalues --- 0.37180 0.37229 0.37934 0.58062 0.80101 + Eigenvalues --- 0.88080 1.33539 16.213861000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-1.07380779D+00 EMin= 2.36822828D-03 + Quartic linear search produced a step of -0.57830. + Maximum step size ( 0.252) exceeded in Quadratic search. + -- Step size scaled by 0.295 + Iteration 1 RMS(Cart)= 0.17520157 RMS(Int)= 0.01512602 + Iteration 2 RMS(Cart)= 0.02568134 RMS(Int)= 0.00020067 + Iteration 3 RMS(Cart)= 0.00036717 RMS(Int)= 0.00002213 + Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002213 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.34831 0.98393 -0.02524 0.07459 0.04935 2.39766 + R2 2.36399 -0.81874 -0.02437 0.00914 -0.01523 2.34877 + R3 2.99323 1.07474 0.00260 0.01884 0.02144 3.01467 + R4 2.03332 0.00142 -0.00452 0.00472 0.00020 2.03353 + R5 2.48493 -0.12755 -0.05566 0.04075 -0.01491 2.47001 + R6 2.03911 0.00950 -0.00767 0.00934 0.00168 2.04078 + R7 2.02811 0.02128 -0.00673 0.00801 0.00128 2.02939 + A1 1.73057 2.47991 0.29147 -0.16767 0.12380 1.85437 + A2 1.69320 3.34931 0.05615 0.09342 0.14957 1.84277 + A3 2.39583 -1.68758 0.00338 -0.08339 -0.08001 2.31582 + A4 2.19415 -1.66173 -0.05953 -0.01003 -0.06956 2.12459 + A5 1.85311 1.90069 0.04986 0.00119 0.05105 1.90416 + A6 1.88453 -0.92366 -0.08953 0.07603 -0.01350 1.87102 + A7 2.54554 -0.97701 0.03966 -0.07721 -0.03754 2.50800 + A8 2.52380 -0.03863 -0.00713 0.01245 0.00532 2.52912 + D1 -0.00162 -0.00360 0.00073 -0.00113 -0.00041 -0.00203 + D2 -3.14081 -0.00491 0.00084 -0.00132 -0.00048 -3.14129 + D3 -0.00010 -0.00145 0.00111 -0.00149 -0.00034 -0.00044 + D4 3.13888 -0.00008 0.00017 -0.00019 -0.00007 3.13881 + D5 3.13948 -0.00162 0.00111 -0.00150 -0.00034 3.13914 + D6 -0.00472 -0.00025 0.00017 -0.00021 -0.00008 -0.00480 + D7 3.11731 0.00442 -0.00195 0.00236 0.00046 3.11777 + D8 -0.01986 -0.00294 0.00031 -0.00045 -0.00019 -0.02004 + Item Value Threshold Converged? + Maximum Force 3.349311 0.000450 NO + RMS Force 1.164872 0.000300 NO + Maximum Displacement 0.691584 0.001800 NO + RMS Displacement 0.195069 0.001200 NO + Predicted change in Energy=-4.889511D-01 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.389927 0.526964 -0.000066 + 2 6 0 0.131162 0.686123 -0.000589 + 3 6 0 -0.486761 -0.784635 -0.000191 + 4 8 0 1.585243 -0.700504 0.002943 + 5 6 0 0.486271 -1.657363 -0.000014 + 6 1 0 0.728300 -2.703536 0.014948 + 7 1 0 -1.561563 -0.679489 0.002249 + 8 1 0 -0.493433 1.562397 -0.003028 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.268787 0.000000 + 3 C 2.289596 1.595292 0.000000 + 4 O 1.242913 2.009252 2.073713 0.000000 + 5 C 2.363869 2.370238 1.307075 1.457164 0.000000 + 6 H 3.297591 3.441889 2.271295 2.178678 1.073909 + 7 H 3.188546 2.174907 1.079936 3.146876 2.269332 + 8 H 2.149226 1.076096 2.347044 3.072726 3.365514 + 6 7 8 + 6 H 0.000000 + 7 H 3.056207 0.000000 + 8 H 4.437470 2.483341 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.042835 -0.614313 -0.000320 + 2 6 0 0.985952 0.653198 0.000732 + 3 6 0 -0.568369 1.012423 -0.000562 + 4 8 0 -0.133648 -1.015212 0.000530 + 5 6 0 -1.263208 -0.094663 -0.002797 + 6 1 0 -2.253115 -0.510830 0.010245 + 7 1 0 -0.647249 2.089467 0.003174 + 8 1 0 1.743452 1.417511 0.000344 + --------------------------------------------------------------------- + Rotational constants (GHZ): 11.1091752 8.5436160 4.8294877 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 162.8474009012 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 162.8458452880 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6522238. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -245.480191368 A.U. after 16 cycles + Convg = 0.4441D-08 -V/T = 2.0057 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5345745857D-01 E2= -0.3311435507D-01 + alpha-beta T2 = 0.2852639196D+00 E2= -0.1760240785D+00 + beta-beta T2 = 0.5345745857D-01 E2= -0.3311435507D-01 + E2(B2PLYPD) = -0.2422527886D+00 E(B2PLYPD) = -0.24572244415652D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340546. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.79D-03 Max=6.43D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-03 Max=2.25D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=7.93D-04 Max=1.32D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.11D-04 Max=5.69D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.47D-04 Max=1.46D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=6.51D-05 Max=6.04D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-05 Max=1.80D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=5.73D-06 Max=6.25D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=2.85D-06 Max=3.78D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=9.45D-07 Max=9.51D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=5.21D-07 Max=8.38D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.10D-07 Max=8.11D-07 + LinEq1: Iter= 12 NonCon= 1 RMS=2.30D-08 Max=2.12D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=4.78D-09 Max=5.88D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=7.54D-10 Max=6.43D-09 + LinEq1: Iter= 15 NonCon= 1 RMS=1.21D-10 Max=8.13D-10 + LinEq1: Iter= 16 NonCon= 0 RMS=2.74D-11 Max=2.28D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.006670110 0.085351135 -0.000029464 + 2 6 -0.081821806 -0.067461489 -0.000356076 + 3 6 -0.059072918 0.100994020 -0.000010787 + 4 8 0.108896559 -0.166450944 0.000096204 + 5 6 0.031816079 0.062834704 0.000854893 + 6 1 0.003352334 0.001531656 -0.000414092 + 7 1 -0.004330149 -0.025348309 -0.000133861 + 8 1 0.007830011 0.008549227 -0.000006817 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.166450944 RMS 0.056862310 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.191158810 RMS 0.074436640 + Search for a local minimum. + Step number 4 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 3 2 4 + DE= -4.00D-02 DEPred=-4.89D-01 R= 8.17D-02 + Trust test= 8.17D-02 RLast= 4.53D-01 DXMaxT set to 1.26D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00237 0.01771 0.02518 0.04062 0.04271 + Eigenvalues --- 0.13834 0.16000 0.16161 0.20328 0.27169 + Eigenvalues --- 0.37187 0.37236 0.37939 0.61927 0.79631 + Eigenvalues --- 0.95186 1.96484 4.318201000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-8.30710352D-02 EMin= 2.36831936D-03 + Quartic linear search produced a step of -0.19298. + Maximum step size ( 0.126) exceeded in Quadratic search. + -- Step size scaled by 0.260 + Iteration 1 RMS(Cart)= 0.03678711 RMS(Int)= 0.00069457 + Iteration 2 RMS(Cart)= 0.00072020 RMS(Int)= 0.00001138 + Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001138 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.39766 0.11159 -0.01794 0.02777 0.00982 2.40748 + R2 2.34877 0.18149 -0.00519 0.03510 0.02990 2.37867 + R3 3.01467 -0.11815 -0.00327 -0.02244 -0.02571 2.98895 + R4 2.03353 0.00242 -0.00155 0.00315 0.00160 2.03513 + R5 2.47001 -0.01680 -0.01570 0.02156 0.00586 2.47588 + R6 2.04078 0.00184 -0.00288 0.00380 0.00092 2.04170 + R7 2.02939 -0.00074 -0.00249 0.00301 0.00052 2.02991 + A1 1.85437 0.19116 0.07337 -0.03163 0.04174 1.89611 + A2 1.84277 0.01164 -0.01013 0.04137 0.03125 1.87402 + A3 2.31582 -0.01735 0.01657 -0.04584 -0.02928 2.28655 + A4 2.12459 0.00571 -0.00644 0.00447 -0.00197 2.12262 + A5 1.90416 -0.13990 0.00679 -0.04226 -0.03547 1.86869 + A6 1.87102 0.09613 -0.02727 0.07303 0.04576 1.91678 + A7 2.50800 0.04378 0.02048 -0.03077 -0.01029 2.49771 + A8 2.52912 0.00734 -0.00340 0.00036 -0.00305 2.52607 + D1 -0.00203 0.00039 0.00032 0.00008 0.00041 -0.00162 + D2 -3.14129 0.00033 0.00037 -0.00006 0.00031 -3.14098 + D3 -0.00044 0.00016 0.00044 -0.00059 -0.00013 -0.00057 + D4 3.13881 0.00021 0.00007 0.00053 0.00058 3.13939 + D5 3.13914 0.00017 0.00044 -0.00056 -0.00010 3.13904 + D6 -0.00480 0.00022 0.00007 0.00057 0.00062 -0.00418 + D7 3.11777 0.00018 -0.00074 0.00204 0.00132 3.11909 + D8 -0.02004 0.00021 0.00014 -0.00002 0.00009 -0.01995 + Item Value Threshold Converged? + Maximum Force 0.191159 0.000450 NO + RMS Force 0.074437 0.000300 NO + Maximum Displacement 0.131089 0.001800 NO + RMS Displacement 0.037109 0.001200 NO + Predicted change in Energy=-2.199259D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.391646 0.523003 0.000005 + 2 6 0 0.126054 0.668995 -0.000522 + 3 6 0 -0.516102 -0.776470 0.000157 + 4 8 0 1.654612 -0.707956 0.002795 + 5 6 0 0.472380 -1.636395 0.000312 + 6 1 0 0.727106 -2.679840 0.014628 + 7 1 0 -1.593715 -0.698661 0.001975 + 8 1 0 -0.482835 1.557280 -0.003098 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.273985 0.000000 + 3 C 2.308274 1.581686 0.000000 + 4 O 1.258737 2.057303 2.171797 0.000000 + 5 C 2.346923 2.331258 1.310178 1.503223 0.000000 + 6 H 3.271090 3.402380 2.273454 2.179159 1.074183 + 7 H 3.225654 2.197292 1.080420 3.248341 2.268941 + 8 H 2.140892 1.076942 2.333989 3.114484 3.333467 + 6 7 8 + 6 H 0.000000 + 7 H 3.051466 0.000000 + 8 H 4.406525 2.514627 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.079342 -0.533938 -0.000183 + 2 6 0 0.917676 0.729748 0.000704 + 3 6 0 -0.639582 1.006656 -0.000411 + 4 8 0 -0.052683 -1.084336 0.000328 + 5 6 0 -1.237461 -0.159149 -0.002593 + 6 1 0 -2.189432 -0.656610 0.009762 + 7 1 0 -0.822382 2.071496 0.002534 + 8 1 0 1.634092 1.533832 0.000161 + --------------------------------------------------------------------- + Rotational constants (GHZ): 10.4897780 8.6528047 4.7415916 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 161.2325626997 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 161.2310231946 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6522224. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -245.499178440 A.U. after 14 cycles + Convg = 0.5083D-08 -V/T = 2.0064 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5436559134D-01 E2= -0.3327476535D-01 + alpha-beta T2 = 0.2906171423D+00 E2= -0.1772354118D+00 + beta-beta T2 = 0.5436559134D-01 E2= -0.3327476535D-01 + E2(B2PLYPD) = -0.2437849425D+00 E(B2PLYPD) = -0.24574296338259D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.97D-03 Max=5.87D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.88D-03 Max=2.29D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=8.53D-04 Max=1.33D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.49D-04 Max=6.61D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.73D-04 Max=2.34D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=7.52D-05 Max=7.68D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=2.12D-05 Max=1.95D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=8.00D-06 Max=1.02D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=4.28D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.39D-06 Max=1.96D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=6.22D-07 Max=7.76D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.41D-07 Max=1.07D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=2.97D-08 Max=3.60D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=5.50D-09 Max=4.98D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=8.44D-10 Max=5.42D-09 + LinEq1: Iter= 15 NonCon= 1 RMS=1.29D-10 Max=8.37D-10 + LinEq1: Iter= 16 NonCon= 0 RMS=2.62D-11 Max=1.97D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.003409067 0.074535225 -0.000026098 + 2 6 -0.066034348 -0.065330860 -0.000280791 + 3 6 -0.028415892 0.091917652 -0.000030033 + 4 8 0.044194513 -0.133745757 -0.000026264 + 5 6 0.047046954 0.047297421 0.000857506 + 6 1 0.000014743 0.000203626 -0.000414867 + 7 1 -0.001505072 -0.022505516 -0.000088406 + 8 1 0.008108169 0.007628209 0.000008953 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.133745757 RMS 0.044896814 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.140024498 RMS 0.054567630 + Search for a local minimum. + Step number 5 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 3 2 4 5 + DE= -2.05D-02 DEPred=-2.20D-02 R= 9.33D-01 + SS= 1.41D+00 RLast= 9.35D-02 DXNew= 2.1213D-01 2.8045D-01 + Trust test= 9.33D-01 RLast= 9.35D-02 DXMaxT set to 2.12D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00237 0.01725 0.02460 0.04062 0.04271 + Eigenvalues --- 0.10982 0.16000 0.16421 0.20698 0.27276 + Eigenvalues --- 0.37200 0.37252 0.37936 0.61000 0.79369 + Eigenvalues --- 0.94991 2.49802 8.510011000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-6.70502723D-02 EMin= 2.36827597D-03 + Quartic linear search produced a step of 1.24714. + Maximum step size ( 0.212) exceeded in Quadratic search. + -- Step size scaled by 0.400 + Iteration 1 RMS(Cart)= 0.06906462 RMS(Int)= 0.00323411 + Iteration 2 RMS(Cart)= 0.00361723 RMS(Int)= 0.00007975 + Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00007974 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007974 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.40748 0.04730 0.01225 0.03630 0.04855 2.45604 + R2 2.37867 0.14002 0.03729 0.05740 0.09469 2.47336 + R3 2.98895 -0.11380 -0.03207 -0.07821 -0.11028 2.87867 + R4 2.03513 0.00171 0.00199 0.00450 0.00649 2.04162 + R5 2.47588 0.00433 0.00731 0.04118 0.04849 2.52437 + R6 2.04170 -0.00012 0.00114 0.00124 0.00239 2.04409 + R7 2.02991 -0.00020 0.00065 0.00477 0.00542 2.03533 + A1 1.89611 0.03634 0.05205 -0.07825 -0.02619 1.86991 + A2 1.87402 -0.07013 0.03897 0.04887 0.08784 1.96185 + A3 2.28655 0.02387 -0.03651 -0.07087 -0.10738 2.17917 + A4 2.12262 0.04625 -0.00246 0.02200 0.01954 2.14216 + A5 1.86869 -0.12559 -0.04423 -0.03687 -0.08110 1.78759 + A6 1.91678 0.08582 0.05707 0.10642 0.16348 2.08027 + A7 2.49771 0.03976 -0.01283 -0.06955 -0.08238 2.41533 + A8 2.52607 0.00015 -0.00380 -0.03086 -0.03466 2.49141 + D1 -0.00162 0.00038 0.00051 0.00165 0.00215 0.00053 + D2 -3.14098 0.00037 0.00039 0.00166 0.00205 -3.13893 + D3 -0.00057 0.00017 -0.00017 0.00113 0.00082 0.00025 + D4 3.13939 0.00022 0.00073 0.00292 0.00377 -3.14002 + D5 3.13904 0.00016 -0.00012 0.00097 0.00073 3.13977 + D6 -0.00418 0.00021 0.00077 0.00277 0.00368 -0.00050 + D7 3.11909 0.00025 0.00165 0.00398 0.00543 3.12452 + D8 -0.01995 0.00023 0.00011 0.00083 0.00114 -0.01881 + Item Value Threshold Converged? + Maximum Force 0.140024 0.000450 NO + RMS Force 0.054568 0.000300 NO + Maximum Displacement 0.160258 0.001800 NO + RMS Displacement 0.067953 0.001200 NO + Predicted change in Energy=-2.744978D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.412018 0.530780 0.000142 + 2 6 0 0.115873 0.626547 0.000112 + 3 6 0 -0.566958 -0.735170 0.001300 + 4 8 0 1.704495 -0.744968 0.000552 + 5 6 0 0.470411 -1.576793 0.002303 + 6 1 0 0.725463 -2.623139 0.014490 + 7 1 0 -1.647562 -0.783466 -0.000101 + 8 1 0 -0.434595 1.556166 -0.002546 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.299678 0.000000 + 3 C 2.349251 1.523329 0.000000 + 4 O 1.308845 2.098755 2.271475 0.000000 + 5 C 2.308353 2.231683 1.335840 1.488254 0.000000 + 6 H 3.227812 3.306397 2.288003 2.118071 1.077051 + 7 H 3.329906 2.257840 1.081683 3.352279 2.261678 + 8 H 2.112204 1.080377 2.295159 3.141804 3.261057 + 6 7 8 + 6 H 0.000000 + 7 H 3.002642 0.000000 + 8 H 4.337352 2.635370 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.204821 -0.184123 0.000699 + 2 6 0 0.600994 0.966771 0.000855 + 3 6 0 -0.915875 0.826633 -0.000397 + 4 8 0 0.276462 -1.106740 -0.001188 + 5 6 0 -1.081977 -0.498840 -0.000919 + 6 1 0 -1.835401 -1.268441 0.009384 + 7 1 0 -1.528060 1.718409 -0.001873 + 8 1 0 1.099165 1.925436 -0.000125 + --------------------------------------------------------------------- + Rotational constants (GHZ): 10.0529905 8.8135786 4.6962986 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 159.9452832981 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 159.9437913427 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521932. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -245.525252456 A.U. after 15 cycles + Convg = 0.7037D-08 -V/T = 2.0074 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5520949654D-01 E2= -0.3346366010D-01 + alpha-beta T2 = 0.2961998804D+00 E2= -0.1786913708D+00 + beta-beta T2 = 0.5520949654D-01 E2= -0.3346366010D-01 + E2(B2PLYPD) = -0.2456186910D+00 E(B2PLYPD) = -0.24577087114721D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.92D-03 Max=6.33D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.95D-03 Max=2.41D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=9.07D-04 Max=1.71D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.88D-04 Max=8.75D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=2.01D-04 Max=2.57D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=8.93D-05 Max=8.85D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=2.96D-05 Max=4.70D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=1.74D-05 Max=1.90D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=4.63D-06 Max=5.95D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=9.30D-07 Max=9.06D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=4.96D-07 Max=9.68D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.52D-07 Max=1.61D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=3.21D-08 Max=3.99D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=4.93D-09 Max=4.84D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=7.94D-10 Max=6.26D-09 + LinEq1: Iter= 15 NonCon= 1 RMS=1.29D-10 Max=9.65D-10 + LinEq1: Iter= 16 NonCon= 0 RMS=2.01D-11 Max=1.32D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.017092804 0.037094830 -0.000233630 + 2 6 -0.038660109 -0.033884551 -0.000202533 + 3 6 0.018426330 0.058588779 -0.000102893 + 4 8 -0.015677188 -0.080518950 0.000407711 + 5 6 0.048621898 0.027337799 0.000348990 + 6 1 -0.005163330 -0.000747429 -0.000413998 + 7 1 0.003558317 -0.011970490 0.000122266 + 8 1 0.005986886 0.004100011 0.000074086 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.080518950 RMS 0.027507623 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.134655821 RMS 0.051231415 + Search for a local minimum. + Step number 6 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 3 4 5 6 + DE= -2.79D-02 DEPred=-2.74D-02 R= 1.02D+00 + SS= 1.41D+00 RLast= 2.96D-01 DXNew= 3.5676D-01 8.8785D-01 + Trust test= 1.02D+00 RLast= 2.96D-01 DXMaxT set to 3.57D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00237 0.01554 0.02106 0.04063 0.04270 + Eigenvalues --- 0.12039 0.16000 0.16514 0.22639 0.27258 + Eigenvalues --- 0.37211 0.37257 0.37940 0.62022 0.77840 + Eigenvalues --- 0.91509 1.99768 24.339321000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-1.60967221D-02 EMin= 2.36894609D-03 + Quartic linear search produced a step of 0.68106. + Iteration 1 RMS(Cart)= 0.07536809 RMS(Int)= 0.00822997 + Iteration 2 RMS(Cart)= 0.01044158 RMS(Int)= 0.00080807 + Iteration 3 RMS(Cart)= 0.00001075 RMS(Int)= 0.00080801 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080801 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.45604 -0.02948 0.03307 0.00429 0.03736 2.49339 + R2 2.47336 0.07498 0.06449 0.03361 0.09810 2.57145 + R3 2.87867 -0.09478 -0.07511 -0.14709 -0.22220 2.65648 + R4 2.04162 0.00048 0.00442 0.00185 0.00627 2.04789 + R5 2.52437 0.01700 0.03303 0.02694 0.05997 2.58434 + R6 2.04409 -0.00302 0.00163 -0.00745 -0.00582 2.03827 + R7 2.03533 -0.00050 0.00369 0.00219 0.00588 2.04121 + A1 1.86991 -0.08230 -0.01784 -0.02717 -0.04501 1.82491 + A2 1.96185 -0.13466 0.05982 0.00334 0.06316 2.02501 + A3 2.17917 0.05994 -0.07313 -0.05168 -0.12482 2.05435 + A4 2.14216 0.07472 0.01331 0.04834 0.06165 2.20382 + A5 1.78759 -0.08204 -0.05524 0.05824 0.00292 1.79051 + A6 2.08027 0.05340 0.11134 0.05204 0.16325 2.24352 + A7 2.41533 0.02863 -0.05610 -0.11030 -0.16645 2.24888 + A8 2.49141 -0.01056 -0.02360 -0.09354 -0.11714 2.37427 + D1 0.00053 -0.00048 0.00147 -0.01851 -0.01697 -0.01644 + D2 -3.13893 -0.00043 0.00140 -0.01663 -0.01530 3.12896 + D3 0.00025 -0.00033 0.00056 -0.02788 -0.02841 -0.02816 + D4 -3.14002 0.00001 0.00257 -0.00962 -0.00590 3.13727 + D5 3.13977 -0.00039 0.00049 -0.02985 -0.03051 3.10926 + D6 -0.00050 -0.00005 0.00250 -0.01159 -0.00800 -0.00850 + D7 3.12452 0.00052 0.00370 0.01868 0.02015 -3.13852 + D8 -0.01881 0.00007 0.00078 -0.00506 -0.00205 -0.02086 + Item Value Threshold Converged? + Maximum Force 0.134656 0.000450 NO + RMS Force 0.051231 0.000300 NO + Maximum Displacement 0.189983 0.001800 NO + RMS Displacement 0.076891 0.001200 NO + Predicted change in Energy=-1.283453D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.404371 0.565275 -0.004205 + 2 6 0 0.085092 0.586268 -0.004963 + 3 6 0 -0.551713 -0.666828 0.013853 + 4 8 0 1.725430 -0.756400 0.037627 + 5 6 0 0.502705 -1.537396 -0.010155 + 6 1 0 0.624929 -2.610617 -0.012886 + 7 1 0 -1.608252 -0.883781 0.020444 + 8 1 0 -0.403415 1.553435 -0.023463 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.319446 0.000000 + 3 C 2.311855 1.405747 0.000000 + 4 O 1.360755 2.120207 2.279029 0.000000 + 5 C 2.287851 2.164341 1.367575 1.451652 0.000000 + 6 H 3.270153 3.242153 2.272337 2.156798 1.080162 + 7 H 3.343093 2.242566 1.078603 3.336159 2.210042 + 8 H 2.060321 1.083695 2.225523 3.141823 3.220942 + 6 7 8 + 6 H 0.000000 + 7 H 2.823149 0.000000 + 8 H 4.289165 2.719114 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.226747 -0.030259 -0.011890 + 2 6 0 0.429743 1.021237 -0.003062 + 3 6 0 -0.949420 0.749676 0.013960 + 4 8 0 0.384272 -1.098347 0.020916 + 5 6 0 -0.984570 -0.616973 -0.022048 + 6 1 0 -1.754084 -1.374942 -0.031111 + 7 1 0 -1.771723 1.447553 0.027040 + 8 1 0 0.889890 2.002337 -0.013135 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.9833062 9.0875487 4.7589052 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 160.4349772409 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 160.4335700041 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521786. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -245.536661778 A.U. after 15 cycles + Convg = 0.7073D-08 -V/T = 2.0073 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5609382475D-01 E2= -0.3379474840D-01 + alpha-beta T2 = 0.2994419505D+00 E2= -0.1796566546D+00 + beta-beta T2 = 0.5609382475D-01 E2= -0.3379474840D-01 + E2(B2PLYPD) = -0.2472461514D+00 E(B2PLYPD) = -0.24578390792908D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.86D-03 Max=7.25D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.94D-03 Max=2.48D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=9.17D-04 Max=1.73D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.94D-04 Max=9.29D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.97D-04 Max=2.45D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=9.03D-05 Max=8.29D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=3.49D-05 Max=6.34D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=2.26D-05 Max=3.35D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=4.90D-06 Max=5.15D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-06 Max=2.82D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.80D-07 Max=5.06D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.19D-07 Max=1.11D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=2.56D-08 Max=1.99D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=4.39D-09 Max=3.10D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=8.85D-10 Max=7.41D-09 + LinEq1: Iter= 15 NonCon= 1 RMS=1.91D-10 Max=1.37D-09 + LinEq1: Iter= 16 NonCon= 0 RMS=5.15D-11 Max=4.84D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.017463866 0.000544738 0.004124744 + 2 6 -0.004468997 0.035212000 0.000021780 + 3 6 0.018038230 -0.017642446 -0.003755896 + 4 8 -0.032238150 -0.050156168 -0.008941570 + 5 6 0.032441521 0.030045905 0.008743157 + 6 1 0.002611610 0.002094985 0.000684978 + 7 1 0.000589440 0.000007104 -0.000959101 + 8 1 0.000490212 -0.000106118 0.000081908 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.050156168 RMS 0.018157461 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.157842011 RMS 0.053808994 + Search for a local minimum. + Step number 7 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 6 7 + DE= -1.30D-02 DEPred=-1.28D-02 R= 1.02D+00 + SS= 1.41D+00 RLast= 4.00D-01 DXNew= 6.0000D-01 1.2013D+00 + Trust test= 1.02D+00 RLast= 4.00D-01 DXMaxT set to 6.00D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.01356 0.01590 0.03799 0.04274 + Eigenvalues --- 0.12582 0.16003 0.16736 0.23264 0.32054 + Eigenvalues --- 0.37215 0.37298 0.37943 0.61254 0.77421 + Eigenvalues --- 0.90938 1.98956 22.249101000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-1.94094386D-02 EMin= 2.35073416D-03 + Quartic linear search produced a step of -0.04165. + Maximum step size ( 0.600) exceeded in Quadratic search. + -- Step size scaled by 0.810 + Iteration 1 RMS(Cart)= 0.18193669 RMS(Int)= 0.04014230 + Iteration 2 RMS(Cart)= 0.07306668 RMS(Int)= 0.00383035 + Iteration 3 RMS(Cart)= 0.00321859 RMS(Int)= 0.00316166 + Iteration 4 RMS(Cart)= 0.00000931 RMS(Int)= 0.00316166 + Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00316166 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.49339 -0.04891 -0.00156 0.02174 0.02019 2.51358 + R2 2.57145 0.04083 -0.00409 0.06030 0.05621 2.62767 + R3 2.65648 -0.03718 0.00925 -0.09534 -0.08609 2.57039 + R4 2.04789 -0.00032 -0.00026 0.00326 0.00300 2.05089 + R5 2.58434 0.00640 -0.00250 0.03650 0.03400 2.61834 + R6 2.03827 -0.00058 0.00024 -0.00299 -0.00275 2.03551 + R7 2.04121 -0.00179 -0.00024 0.00217 0.00193 2.04314 + A1 1.82491 -0.11080 0.00187 -0.02750 -0.02563 1.79928 + A2 2.02501 -0.15784 -0.00263 0.02154 0.01871 2.04372 + A3 2.05435 0.07849 0.00520 -0.06693 -0.06191 1.99244 + A4 2.20382 0.07935 -0.00257 0.04525 0.04246 2.24628 + A5 1.79051 -0.08469 -0.00012 0.00209 -0.00197 1.78853 + A6 2.24352 0.04246 -0.00680 0.09845 0.08676 2.33028 + A7 2.24888 0.04241 0.00693 -0.09679 -0.09316 2.15573 + A8 2.37427 0.00575 0.00488 -0.04359 -0.03872 2.33556 + D1 -0.01644 0.01232 0.00071 0.13465 0.13615 0.11971 + D2 3.12896 0.01387 0.00064 0.17040 0.17024 -2.98399 + D3 -0.02816 0.01211 0.00118 0.33870 0.34353 0.31537 + D4 3.13727 0.00394 0.00025 0.17982 0.17709 -2.96883 + D5 3.10926 0.01033 0.00127 0.29916 0.30340 -2.87053 + D6 -0.00850 0.00216 0.00033 0.14028 0.13696 0.12846 + D7 -3.13852 -0.00462 -0.00084 -0.08358 -0.07623 3.06844 + D8 -0.02086 0.00357 0.00009 0.07973 0.07163 0.05078 + Item Value Threshold Converged? + Maximum Force 0.157842 0.000450 NO + RMS Force 0.053809 0.000300 NO + Maximum Displacement 0.730877 0.001800 NO + RMS Displacement 0.243347 0.001200 NO + Predicted change in Energy=-1.284780D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.403876 0.583253 0.010637 + 2 6 0 0.074806 0.565689 0.060722 + 3 6 0 -0.534783 -0.641478 -0.085128 + 4 8 0 1.722760 -0.721496 -0.349137 + 5 6 0 0.496135 -1.530504 0.173016 + 6 1 0 0.554232 -2.607353 0.250323 + 7 1 0 -1.559670 -0.942990 -0.222762 + 8 1 0 -0.378211 1.544835 0.178579 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.330129 0.000000 + 3 C 2.295111 1.360192 0.000000 + 4 O 1.390502 2.130864 2.274336 0.000000 + 5 C 2.306151 2.141064 1.385567 1.559406 0.000000 + 6 H 3.310485 3.214653 2.272256 2.298100 1.081182 + 7 H 3.341631 2.242318 1.077148 3.292321 2.174430 + 8 H 2.031914 1.085283 2.207718 3.135094 3.197220 + 6 7 8 + 6 H 0.000000 + 7 H 2.731757 0.000000 + 8 H 4.256202 2.783198 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.226678 0.066526 -0.111453 + 2 6 0 -0.322754 1.040167 -0.046750 + 3 6 0 0.973451 0.670975 0.136753 + 4 8 0 -0.489197 -1.069362 0.203788 + 5 6 0 0.956752 -0.667746 -0.220101 + 6 1 0 1.720867 -1.426742 -0.315021 + 7 1 0 1.875560 1.216088 0.358784 + 8 1 0 -0.740799 2.039491 -0.113307 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.8572204 8.7446149 4.8014139 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 158.9110540777 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 158.9095990438 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521786. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -245.471645761 A.U. after 17 cycles + Convg = 0.3681D-08 -V/T = 2.0072 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5916635531D-01 E2= -0.3439490382D-01 + alpha-beta T2 = 0.3243719160D+00 E2= -0.1843262514D+00 + beta-beta T2 = 0.5916635531D-01 E2= -0.3439490382D-01 + E2(B2PLYPD) = -0.2531160590D+00 E(B2PLYPD) = -0.24572476182022D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=4.40D-03 Max=8.69D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=2.02D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=1.17D-03 Max=1.93D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=6.12D-04 Max=6.65D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=2.60D-04 Max=3.32D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=1.53D-04 Max=1.12D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=5.84D-05 Max=7.94D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=3.03D-05 Max=3.47D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=1.31D-05 Max=1.31D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.77D-06 Max=2.25D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=1.32D-06 Max=1.07D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=4.57D-07 Max=5.22D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=1.04D-07 Max=1.41D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=2.23D-08 Max=1.94D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=5.89D-09 Max=4.35D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.36D-09 Max=9.62D-09 + LinEq1: Iter= 16 NonCon= 1 RMS=2.75D-10 Max=2.46D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=5.70D-11 Max=6.89D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.021813475 -0.006025388 -0.033813503 + 2 6 0.023671355 0.087246703 -0.005227748 + 3 6 0.003025250 -0.071515449 0.031680490 + 4 8 -0.026870599 -0.046911973 0.083584317 + 5 6 0.025669411 0.031844887 -0.080626050 + 6 1 0.006629724 0.000186795 -0.007772315 + 7 1 -0.006002167 0.007541110 0.011261404 + 8 1 -0.004309499 -0.002366686 0.000913405 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.087246703 RMS 0.037867199 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.136995062 RMS 0.066351683 + Search for a local minimum. + Step number 8 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 6 8 7 + DE= 5.91D-02 DEPred=-1.28D-02 R=-4.60D+00 + Trust test=-4.60D+00 RLast= 5.96D-01 DXMaxT set to 3.00D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00555 0.01271 0.02059 0.04269 0.11699 + Eigenvalues --- 0.15951 0.16333 0.22702 0.29532 0.37207 + Eigenvalues --- 0.37272 0.37936 0.50608 0.60299 0.77773 + Eigenvalues --- 0.90678 1.99242 14.857251000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-8.09138164D-03 EMin= 5.54739093D-03 + Quartic linear search produced a step of -0.90171. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.898 + Iteration 1 RMS(Cart)= 0.15220105 RMS(Int)= 0.06067384 + Iteration 2 RMS(Cart)= 0.11019822 RMS(Int)= 0.00438471 + Iteration 3 RMS(Cart)= 0.00831305 RMS(Int)= 0.00112029 + Iteration 4 RMS(Cart)= 0.00003285 RMS(Int)= 0.00112015 + Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112015 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.51358 -0.05122 -0.01820 0.00143 -0.01677 2.49681 + R2 2.62767 0.01623 -0.05069 0.01695 -0.03374 2.59393 + R3 2.57039 0.02008 0.07762 0.06625 0.14388 2.71427 + R4 2.05089 -0.00024 -0.00271 -0.00026 -0.00297 2.04792 + R5 2.61834 -0.01299 -0.03066 0.00596 -0.02470 2.59365 + R6 2.03551 0.00216 0.00248 0.00086 0.00334 2.03885 + R7 2.04314 -0.00039 -0.00174 -0.00224 -0.00397 2.03916 + A1 1.79928 -0.09251 0.02311 0.00147 0.02458 1.82385 + A2 2.04372 -0.13700 -0.01687 -0.03273 -0.04983 1.99389 + A3 1.99244 0.07690 0.05583 0.00560 0.06120 2.05364 + A4 2.24628 0.06084 -0.03829 0.02783 -0.01069 2.23559 + A5 1.78853 -0.05098 0.00178 -0.00569 -0.00251 1.78603 + A6 2.33028 0.01790 -0.07823 0.01676 -0.06003 2.27025 + A7 2.15573 0.04324 0.08400 -0.01435 0.07102 2.22675 + A8 2.33556 0.01028 0.03491 0.04547 0.08039 2.41594 + D1 0.11971 -0.10712 -0.12277 0.13156 0.00875 0.12846 + D2 -2.98399 -0.12754 -0.15351 0.11317 -0.04030 -3.02429 + D3 0.31537 -0.12077 -0.30976 -0.10683 -0.41794 -0.10257 + D4 -2.96883 -0.03540 -0.15968 -0.13562 -0.29399 3.02037 + D5 -2.87053 -0.09752 -0.27358 -0.08619 -0.36109 3.05157 + D6 0.12846 -0.01215 -0.12350 -0.11498 -0.23713 -0.10867 + D7 3.06844 0.04286 0.06874 -0.01249 0.05345 3.12189 + D8 0.05078 -0.02976 -0.06459 0.00932 -0.05248 -0.00170 + Item Value Threshold Converged? + Maximum Force 0.136995 0.000450 NO + RMS Force 0.066352 0.000300 NO + Maximum Displacement 0.653357 0.001800 NO + RMS Displacement 0.251333 0.001200 NO + Predicted change in Energy=-2.002309D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.398918 0.553505 0.088677 + 2 6 0 0.082394 0.611937 -0.006492 + 3 6 0 -0.567034 -0.669149 0.003539 + 4 8 0 1.691086 -0.784524 -0.003395 + 5 6 0 0.496036 -1.536903 -0.021683 + 6 1 0 0.668976 -2.602008 -0.014416 + 7 1 0 -1.616802 -0.915471 0.040567 + 8 1 0 -0.374429 1.592570 -0.070545 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.321252 0.000000 + 3 C 2.316700 1.436328 0.000000 + 4 O 1.372647 2.130259 2.261077 0.000000 + 5 C 2.279732 2.188342 1.372498 1.412286 0.000000 + 6 H 3.240479 3.267045 2.294339 2.085205 1.079079 + 7 H 3.354813 2.285269 1.078915 3.310771 2.203210 + 8 H 2.061497 1.083712 2.271114 3.149832 3.248645 + 6 7 8 + 6 H 0.000000 + 7 H 2.841164 0.000000 + 8 H 4.322769 2.801091 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.141969 -0.446834 -0.048774 + 2 6 0 -0.776705 0.820607 0.027937 + 3 6 0 0.643836 1.028584 -0.015021 + 4 8 0 0.035429 -1.148763 0.023250 + 5 6 0 1.128920 -0.255087 0.010145 + 6 1 0 2.083350 -0.757974 -0.013941 + 7 1 0 1.210253 1.945086 -0.072066 + 8 1 0 -1.559565 1.566206 0.103052 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.8380328 9.1826807 4.7557878 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 160.3158990020 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 160.3144843457 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521786. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -245.539750805 A.U. after 15 cycles + Convg = 0.6378D-08 -V/T = 2.0075 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5573931969D-01 E2= -0.3367798509D-01 + alpha-beta T2 = 0.2981313142D+00 E2= -0.1793102710D+00 + beta-beta T2 = 0.5573931969D-01 E2= -0.3367798509D-01 + E2(B2PLYPD) = -0.2466662412D+00 E(B2PLYPD) = -0.24578641704576D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.80D-03 Max=7.37D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.86D-03 Max=2.42D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=8.91D-04 Max=1.74D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.85D-04 Max=9.33D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.89D-04 Max=2.38D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=8.21D-05 Max=6.92D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=2.81D-05 Max=3.86D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=1.95D-05 Max=3.85D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=4.59D-06 Max=5.90D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.89D-06 Max=2.37D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.91D-07 Max=6.68D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-07 Max=1.31D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=2.67D-08 Max=2.46D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=4.44D-09 Max=3.00D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=9.76D-10 Max=7.72D-09 + LinEq1: Iter= 15 NonCon= 1 RMS=2.15D-10 Max=1.61D-09 + LinEq1: Iter= 16 NonCon= 0 RMS=5.15D-11 Max=3.95D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.016498518 -0.000547093 -0.018121313 + 2 6 -0.006972596 0.007387070 0.009559913 + 3 6 0.024057980 -0.004679747 -0.004959871 + 4 8 -0.019287661 -0.034195360 0.009824579 + 5 6 0.023741388 0.030634560 0.002991398 + 6 1 -0.003676199 0.000260755 -0.001105507 + 7 1 0.000064663 0.002601239 -0.002771733 + 8 1 -0.001429057 -0.001461424 0.004582535 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.034195360 RMS 0.013880621 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.102341337 RMS 0.035932120 + Search for a local minimum. + Step number 9 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 6 7 9 + DE= -2.51D-03 DEPred=-2.00D-03 R= 1.25D+00 + SS= 1.41D+00 RLast= 2.83D-01 DXNew= 5.0454D-01 8.4969D-01 + Trust test= 1.25D+00 RLast= 2.83D-01 DXMaxT set to 5.05D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00788 0.01400 0.03700 0.04309 0.10700 + Eigenvalues --- 0.16008 0.17213 0.23025 0.30111 0.37232 + Eigenvalues --- 0.37274 0.37940 0.49511 0.60088 0.76561 + Eigenvalues --- 0.90027 1.94751 8.491291000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-1.84599105D-02 EMin= 7.87782825D-03 + Quartic linear search produced a step of -0.29044. + Maximum step size ( 0.505) exceeded in Quadratic search. + -- Step size scaled by 0.980 + Iteration 1 RMS(Cart)= 0.11163234 RMS(Int)= 0.02421083 + Iteration 2 RMS(Cart)= 0.02987065 RMS(Int)= 0.00377240 + Iteration 3 RMS(Cart)= 0.00074102 RMS(Int)= 0.00373098 + Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00373098 + Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00373098 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.49681 -0.03472 -0.00099 0.03146 0.03047 2.52727 + R2 2.59393 0.02857 -0.00653 0.13007 0.12354 2.71747 + R3 2.71427 -0.04572 -0.01678 -0.07488 -0.09166 2.62260 + R4 2.04792 -0.00099 -0.00001 0.00307 0.00306 2.05097 + R5 2.59365 -0.00403 -0.00270 0.06120 0.05850 2.65214 + R6 2.03885 -0.00075 -0.00017 -0.00335 -0.00352 2.03534 + R7 2.03916 -0.00085 0.00059 0.00017 0.00077 2.03993 + A1 1.82385 -0.06471 0.00031 -0.03353 -0.03323 1.79062 + A2 1.99389 -0.10234 0.00904 -0.02160 -0.01846 1.97543 + A3 2.05364 0.05290 0.00021 -0.08479 -0.08994 1.96371 + A4 2.23559 0.04953 -0.00923 0.10858 0.09205 2.32764 + A5 1.78603 -0.05677 0.00130 -0.00468 -0.00330 1.78273 + A6 2.27025 0.02588 -0.00776 0.16944 0.16174 2.43199 + A7 2.22675 0.03089 0.00643 -0.16513 -0.15861 2.06813 + A8 2.41594 -0.00723 -0.01210 -0.03787 -0.04997 2.36597 + D1 0.12846 -0.02164 -0.04209 -0.17917 -0.21219 -0.08373 + D2 -3.02429 -0.01382 -0.03774 0.01294 -0.03387 -3.05816 + D3 -0.10257 0.00639 0.02161 0.25101 0.27593 0.17336 + D4 3.02037 0.00660 0.03395 0.22764 0.26444 -2.99837 + D5 3.05157 -0.00227 0.01675 0.03644 0.05034 3.10192 + D6 -0.10867 -0.00206 0.02909 0.01307 0.03886 -0.06981 + D7 3.12189 0.00091 0.00662 0.00728 0.01449 3.13638 + D8 -0.00170 0.00075 -0.00556 0.02499 0.01883 0.01713 + Item Value Threshold Converged? + Maximum Force 0.102341 0.000450 NO + RMS Force 0.035932 0.000300 NO + Maximum Displacement 0.235911 0.001800 NO + RMS Displacement 0.127043 0.001200 NO + Predicted change in Energy=-1.194276D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.380975 0.556004 -0.032774 + 2 6 0 0.048998 0.623762 0.066298 + 3 6 0 -0.568469 -0.616686 -0.011617 + 4 8 0 1.621008 -0.861376 -0.069246 + 5 6 0 0.523262 -1.495250 0.065395 + 6 1 0 0.652007 -2.567014 0.059285 + 7 1 0 -1.559077 -1.033172 -0.084272 + 8 1 0 -0.319557 1.643688 0.023183 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.337374 0.000000 + 3 C 2.275078 1.387821 0.000000 + 4 O 1.438023 2.166847 2.203861 0.000000 + 5 C 2.225523 2.171438 1.403454 1.274744 0.000000 + 6 H 3.208287 3.247264 2.301819 1.965880 1.079486 + 7 H 3.342460 2.313873 1.077053 3.184758 2.138236 + 8 H 2.019405 1.085329 2.274304 3.170123 3.250394 + 6 7 8 + 6 H 0.000000 + 7 H 2.694842 0.000000 + 8 H 4.321487 2.951870 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.793840 -0.935271 0.009639 + 2 6 0 -1.088069 0.367789 -0.053885 + 3 6 0 0.029285 1.185452 0.040955 + 4 8 0 0.643851 -0.930987 0.040240 + 5 6 0 1.080760 0.261928 -0.064819 + 6 1 0 2.158799 0.317700 -0.061732 + 7 1 0 0.271116 2.230305 0.140177 + 8 1 0 -2.155702 0.555772 -0.001345 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.9360301 9.4817192 4.8661962 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 162.0446016903 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 162.0432379466 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521932. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -245.531464674 A.U. after 16 cycles + Convg = 0.6535D-08 -V/T = 2.0065 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5552137091D-01 E2= -0.3368172419D-01 + alpha-beta T2 = 0.2944978137D+00 E2= -0.1783728252D+00 + beta-beta T2 = 0.5552137091D-01 E2= -0.3368172419D-01 + E2(B2PLYPD) = -0.2457362736D+00 E(B2PLYPD) = -0.24577720094767D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.83D-03 Max=7.21D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=2.20D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=8.07D-04 Max=1.31D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.93D-04 Max=8.34D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.58D-04 Max=1.36D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=8.03D-05 Max=1.46D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.95D-05 Max=3.45D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=2.22D-05 Max=3.52D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=7.86D-06 Max=8.18D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=3.63D-06 Max=5.64D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=9.25D-07 Max=8.63D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.73D-07 Max=1.42D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=3.27D-08 Max=2.53D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=6.01D-09 Max=5.13D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=1.17D-09 Max=1.33D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=2.59D-10 Max=4.81D-09 + LinEq1: Iter= 16 NonCon= 0 RMS=4.45D-11 Max=3.44D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.010957735 -0.017380870 0.004223516 + 2 6 0.021201460 0.026125251 -0.021311986 + 3 6 0.011502320 -0.052642446 0.016639076 + 4 8 0.059765388 0.043806369 0.011695920 + 5 6 -0.057130974 -0.006830091 -0.020733352 + 6 1 -0.008448298 -0.002908154 0.000489802 + 7 1 -0.008251105 0.014579436 0.005725551 + 8 1 -0.007681056 -0.004749496 0.003271473 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.059765388 RMS 0.025050401 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.177695705 RMS 0.069207383 + Search for a local minimum. + Step number 10 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 6 7 10 9 + DE= 9.22D-03 DEPred=-1.19D-02 R=-7.72D-01 + Trust test=-7.72D-01 RLast= 5.45D-01 DXMaxT set to 2.52D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00656 0.01390 0.04273 0.06915 0.12519 + Eigenvalues --- 0.15906 0.17344 0.23599 0.27141 0.37217 + Eigenvalues --- 0.37256 0.37939 0.56080 0.59761 0.78415 + Eigenvalues --- 0.88698 1.90652 10.813761000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-6.12765552D-03 EMin= 6.55918816D-03 + Quartic linear search produced a step of -0.67437. + Maximum step size ( 0.252) exceeded in Quadratic search. + -- Step size scaled by 0.718 + Iteration 1 RMS(Cart)= 0.08185560 RMS(Int)= 0.00641034 + Iteration 2 RMS(Cart)= 0.00837799 RMS(Int)= 0.00188745 + Iteration 3 RMS(Cart)= 0.00002014 RMS(Int)= 0.00188732 + Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00188732 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.52727 0.04609 -0.02054 -0.00604 -0.02658 2.50069 + R2 2.71747 -0.03350 -0.08331 0.00960 -0.07371 2.64376 + R3 2.62260 0.07034 0.06182 -0.01413 0.04768 2.67029 + R4 2.05097 -0.00198 -0.00206 -0.00202 -0.00408 2.04689 + R5 2.65214 -0.04602 -0.03945 -0.00941 -0.04885 2.60329 + R6 2.03534 0.00157 0.00237 -0.00059 0.00178 2.03711 + R7 2.03993 0.00188 -0.00052 0.00019 -0.00033 2.03960 + A1 1.79062 0.17749 0.02241 0.02175 0.04415 1.83478 + A2 1.97543 0.17770 0.01245 -0.01211 -0.00338 1.97204 + A3 1.96371 -0.07659 0.06065 0.02474 0.08164 2.04535 + A4 2.32764 -0.09755 -0.06208 0.00320 -0.06254 2.26510 + A5 1.78273 0.11125 0.00222 0.01533 0.01717 1.79990 + A6 2.43199 -0.07255 -0.10908 -0.02133 -0.13057 2.30143 + A7 2.06813 -0.03846 0.10696 0.00475 0.11117 2.17930 + A8 2.36597 -0.01766 0.03370 -0.03908 -0.00538 2.36059 + D1 -0.08373 -0.01730 0.14309 -0.05994 0.08466 0.00093 + D2 -3.05816 -0.02374 0.02284 -0.13996 -0.11863 3.10640 + D3 0.17336 -0.02726 -0.18608 0.04968 -0.13726 0.03610 + D4 -2.99837 -0.01569 -0.17833 -0.00705 -0.18309 3.10172 + D5 3.10192 -0.00594 -0.03395 0.15383 0.11759 -3.06368 + D6 -0.06981 0.00564 -0.02620 0.09710 0.07176 0.00195 + D7 3.13638 0.00270 -0.00977 -0.02552 -0.03873 3.09765 + D8 0.01713 -0.00446 -0.01270 0.01713 0.00787 0.02500 + Item Value Threshold Converged? + Maximum Force 0.177696 0.000450 NO + RMS Force 0.069207 0.000300 NO + Maximum Displacement 0.161087 0.001800 NO + RMS Displacement 0.079266 0.001200 NO + Predicted change in Energy=-5.596985D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.389107 0.551482 0.000151 + 2 6 0 0.067590 0.619352 -0.011219 + 3 6 0 -0.550107 -0.651324 -0.034792 + 4 8 0 1.684571 -0.815864 -0.017521 + 5 6 0 0.518460 -1.519549 0.011428 + 6 1 0 0.633606 -2.591949 0.051552 + 7 1 0 -1.586334 -0.947928 -0.016607 + 8 1 0 -0.377747 1.605736 0.033259 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.323307 0.000000 + 3 C 2.282217 1.413054 0.000000 + 4 O 1.399017 2.162063 2.240794 0.000000 + 5 C 2.246625 2.186022 1.377602 1.362287 0.000000 + 6 H 3.233355 3.261406 2.274788 2.064892 1.079311 + 7 H 3.331930 2.278566 1.077994 3.273570 2.181214 + 8 H 2.057746 1.083170 2.264654 3.181176 3.251318 + 6 7 8 + 6 H 0.000000 + 7 H 2.763256 0.000000 + 8 H 4.317839 2.825663 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.861171 -0.859990 0.006486 + 2 6 0 1.052399 0.449416 0.001064 + 3 6 0 -0.154856 1.183379 -0.022516 + 4 8 0 -0.527770 -1.026155 -0.015409 + 5 6 0 -1.119352 0.200546 0.017153 + 6 1 0 -2.197920 0.186071 0.054476 + 7 1 0 -0.353268 2.242726 -0.000417 + 8 1 0 2.076002 0.800325 0.049609 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.6800767 9.5121264 4.7994396 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 161.0112631195 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 161.0098869647 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521786. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -245.545104561 A.U. after 15 cycles + Convg = 0.7798D-08 -V/T = 2.0072 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5539209543D-01 E2= -0.3362652470D-01 + alpha-beta T2 = 0.2952453141D+00 E2= -0.1787016543D+00 + beta-beta T2 = 0.5539209543D-01 E2= -0.3362652470D-01 + E2(B2PLYPD) = -0.2459547037D+00 E(B2PLYPD) = -0.24579105926502D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.75D-03 Max=7.36D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.78D-03 Max=2.36D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=8.44D-04 Max=1.59D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.72D-04 Max=9.24D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-04 Max=2.02D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=7.37D-05 Max=6.31D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.99D-05 Max=1.75D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=5.41D-06 Max=8.79D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=2.43D-06 Max=2.20D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-06 Max=2.91D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.79D-07 Max=5.60D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.30D-07 Max=1.43D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=2.68D-08 Max=2.21D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=4.43D-09 Max=3.40D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=9.27D-10 Max=9.10D-09 + LinEq1: Iter= 15 NonCon= 1 RMS=1.81D-10 Max=1.62D-09 + LinEq1: Iter= 16 NonCon= 0 RMS=4.74D-11 Max=5.33D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.005434660 -0.001942963 -0.002704950 + 2 6 0.006322775 0.007359536 0.000812744 + 3 6 0.011674043 -0.020382534 0.006674228 + 4 8 -0.009622445 -0.005324676 0.005884122 + 5 6 0.002072072 0.017153385 -0.006641515 + 6 1 -0.001658578 -0.000012993 -0.001481803 + 7 1 -0.001848228 0.004987484 -0.000415355 + 8 1 -0.001504978 -0.001837238 -0.002127472 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.020382534 RMS 0.007284371 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.030368455 RMS 0.012117935 + Search for a local minimum. + Step number 11 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 6 8 7 10 9 + 11 + DE= -4.64D-03 DEPred=-5.60D-03 R= 8.29D-01 + SS= 1.41D+00 RLast= 3.46D-01 DXNew= 4.2426D-01 1.0377D+00 + Trust test= 8.29D-01 RLast= 3.46D-01 DXMaxT set to 4.24D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00804 0.02276 0.04325 0.08900 0.13351 + Eigenvalues --- 0.16038 0.16068 0.24772 0.30008 0.37161 + Eigenvalues --- 0.37306 0.37939 0.46181 0.60420 0.78142 + Eigenvalues --- 0.83514 1.87812 10.395011000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-2.28893459D-03 EMin= 8.03921742D-03 + Quartic linear search produced a step of -0.08055. + Iteration 1 RMS(Cart)= 0.03387652 RMS(Int)= 0.00107364 + Iteration 2 RMS(Cart)= 0.00101217 RMS(Int)= 0.00057840 + Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00057840 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.50069 -0.01463 -0.00031 -0.00972 -0.01004 2.49065 + R2 2.64376 0.00310 -0.00401 0.00354 -0.00048 2.64328 + R3 2.67029 -0.00601 0.00354 0.00614 0.00968 2.67997 + R4 2.04689 -0.00114 0.00008 -0.00476 -0.00467 2.04222 + R5 2.60329 -0.01076 -0.00078 -0.02059 -0.02137 2.58192 + R6 2.03711 0.00040 0.00014 0.00074 0.00088 2.03800 + R7 2.03960 -0.00022 -0.00004 -0.00082 -0.00085 2.03875 + A1 1.83478 -0.02765 -0.00088 0.00495 0.00407 1.83884 + A2 1.97204 -0.03037 0.00176 -0.00989 -0.00823 1.96381 + A3 2.04535 0.01712 0.00067 0.02028 0.02084 2.06619 + A4 2.26510 0.01321 -0.00238 -0.00950 -0.01198 2.25312 + A5 1.79990 -0.01708 -0.00112 0.00104 -0.00082 1.79908 + A6 2.30143 0.00325 -0.00251 -0.03576 -0.03902 2.26241 + A7 2.17930 0.01435 0.00382 0.03931 0.04239 2.22169 + A8 2.36059 -0.00341 0.00446 -0.03939 -0.03493 2.32566 + D1 0.00093 -0.00740 0.01027 -0.01075 -0.00064 0.00029 + D2 3.10640 -0.00804 0.01228 0.01205 0.02450 3.13090 + D3 0.03610 -0.00981 -0.01117 -0.03176 -0.04231 -0.00621 + D4 3.10172 -0.00154 -0.00655 0.03886 0.03155 3.13328 + D5 -3.06368 -0.00898 -0.01353 -0.05892 -0.07168 -3.13536 + D6 0.00195 -0.00071 -0.00891 0.01170 0.00218 0.00413 + D7 3.09765 0.00455 0.00195 0.03960 0.04297 3.14062 + D8 0.02500 -0.00246 -0.00215 -0.02037 -0.02394 0.00106 + Item Value Threshold Converged? + Maximum Force 0.030368 0.000450 NO + RMS Force 0.012118 0.000300 NO + Maximum Displacement 0.080092 0.001800 NO + RMS Displacement 0.033839 0.001200 NO + Predicted change in Energy=-1.177773D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.387009 0.550081 0.003251 + 2 6 0 0.070764 0.617298 -0.006418 + 3 6 0 -0.538520 -0.663319 -0.001639 + 4 8 0 1.688127 -0.815841 0.014603 + 5 6 0 0.530402 -1.514282 0.003564 + 6 1 0 0.619305 -2.589457 0.009169 + 7 1 0 -1.584109 -0.927553 -0.000170 + 8 1 0 -0.393832 1.593031 -0.006110 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.317996 0.000000 + 3 C 2.275966 1.418178 0.000000 + 4 O 1.398765 2.161063 2.231924 0.000000 + 5 C 2.235032 2.180596 1.366293 1.352135 0.000000 + 6 H 3.232043 3.253370 2.247372 2.070779 1.078859 + 7 H 3.318276 2.263892 1.078462 3.274176 2.194407 + 8 H 2.063789 1.080696 2.260989 3.183967 3.241866 + 6 7 8 + 6 H 0.000000 + 7 H 2.759900 0.000000 + 8 H 4.303473 2.787497 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.832378 -0.882561 -0.001058 + 2 6 0 1.066563 0.414461 -0.002362 + 3 6 0 -0.126134 1.181724 0.001202 + 4 8 0 -0.560793 -1.007465 0.003142 + 5 6 0 -1.106198 0.229773 -0.003477 + 6 1 0 -2.183960 0.278388 -0.002590 + 7 1 0 -0.255190 2.252414 0.008083 + 8 1 0 2.093466 0.751100 0.004591 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.7261794 9.5739773 4.8247836 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 161.4659585742 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 161.4645928245 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521786. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -245.547256090 A.U. after 12 cycles + Convg = 0.7712D-08 -V/T = 2.0070 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5483036678D-01 E2= -0.3349852824D-01 + alpha-beta T2 = 0.2921398309D+00 E2= -0.1780388580D+00 + beta-beta T2 = 0.5483036678D-01 E2= -0.3349852824D-01 + E2(B2PLYPD) = -0.2450359145D+00 E(B2PLYPD) = -0.24579229200469D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=7.37D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=2.32D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=8.23D-04 Max=1.55D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.60D-04 Max=9.03D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.68D-04 Max=1.85D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=7.00D-05 Max=6.03D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.90D-05 Max=1.63D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=4.89D-06 Max=8.32D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=2.21D-06 Max=2.47D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=4.58D-07 Max=7.50D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=1.93D-07 Max=1.68D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.26D-07 Max=1.88D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=2.52D-08 Max=2.24D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=4.10D-09 Max=3.17D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=8.02D-10 Max=8.25D-09 + LinEq1: Iter= 15 NonCon= 1 RMS=1.27D-10 Max=1.14D-09 + LinEq1: Iter= 16 NonCon= 0 RMS=2.12D-11 Max=1.61D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000046401 0.002120637 0.000371622 + 2 6 0.002166160 0.000693197 0.000967470 + 3 6 0.004046700 -0.006330720 -0.000480320 + 4 8 -0.004899177 -0.002760622 -0.001398833 + 5 6 -0.001870207 0.004739833 0.001284860 + 6 1 0.001288630 -0.000221444 0.000018377 + 7 1 -0.000273073 0.001466976 -0.000369835 + 8 1 -0.000505432 0.000292142 -0.000393341 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006330720 RMS 0.002355788 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.014242033 RMS 0.004635375 + Search for a local minimum. + Step number 12 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 6 8 7 10 9 + 11 12 + DE= -1.23D-03 DEPred=-1.18D-03 R= 1.05D+00 + SS= 1.41D+00 RLast= 1.30D-01 DXNew= 7.1352D-01 3.8915D-01 + Trust test= 1.05D+00 RLast= 1.30D-01 DXMaxT set to 4.24D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00842 0.02454 0.04335 0.09262 0.12301 + Eigenvalues --- 0.16018 0.16824 0.25965 0.32150 0.37251 + Eigenvalues --- 0.37319 0.37951 0.52270 0.61377 0.73799 + Eigenvalues --- 0.84821 1.90224 9.636601000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-2.08311039D-04 EMin= 8.42145904D-03 + Quartic linear search produced a step of 0.06159. + Iteration 1 RMS(Cart)= 0.00791936 RMS(Int)= 0.00008946 + Iteration 2 RMS(Cart)= 0.00006352 RMS(Int)= 0.00005707 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005707 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.49065 -0.00482 -0.00062 -0.00180 -0.00242 2.48824 + R2 2.64328 0.00163 -0.00003 0.00087 0.00084 2.64412 + R3 2.67997 -0.00106 0.00060 0.00754 0.00813 2.68810 + R4 2.04222 0.00048 -0.00029 0.00099 0.00070 2.04292 + R5 2.58192 -0.00327 -0.00132 -0.00711 -0.00843 2.57349 + R6 2.03800 -0.00010 0.00005 -0.00026 -0.00020 2.03779 + R7 2.03875 0.00033 -0.00005 0.00092 0.00087 2.03962 + A1 1.83884 -0.01424 0.00025 -0.00491 -0.00466 1.83418 + A2 1.96381 -0.01074 -0.00051 -0.00014 -0.00066 1.96316 + A3 2.06619 0.00572 0.00128 0.00446 0.00573 2.07192 + A4 2.25312 0.00503 -0.00074 -0.00435 -0.00510 2.24802 + A5 1.79908 -0.00614 -0.00005 -0.00118 -0.00128 1.79780 + A6 2.26241 0.00155 -0.00240 -0.01238 -0.01484 2.24756 + A7 2.22169 0.00459 0.00261 0.01357 0.01612 2.23781 + A8 2.32566 0.00257 -0.00215 0.01211 0.00996 2.33561 + D1 0.00029 0.00145 -0.00004 0.00124 0.00119 0.00148 + D2 3.13090 0.00207 0.00151 -0.00192 -0.00040 3.13050 + D3 -0.00621 0.00181 -0.00261 0.00560 0.00307 -0.00314 + D4 3.13328 0.00085 0.00194 0.00792 0.00979 -3.14012 + D5 -3.13536 0.00111 -0.00442 0.00912 0.00478 -3.13058 + D6 0.00413 0.00015 0.00013 0.01143 0.01149 0.01562 + D7 3.14062 -0.00048 0.00265 0.00118 0.00398 -3.13859 + D8 0.00106 0.00045 -0.00147 -0.00102 -0.00264 -0.00158 + Item Value Threshold Converged? + Maximum Force 0.014242 0.000450 NO + RMS Force 0.004635 0.000300 NO + Maximum Displacement 0.020717 0.001800 NO + RMS Displacement 0.007930 0.001200 NO + Predicted change in Energy=-1.082143D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.387872 0.549052 0.001518 + 2 6 0 0.072923 0.616869 -0.005872 + 3 6 0 -0.538007 -0.667727 -0.000111 + 4 8 0 1.682047 -0.818851 0.010619 + 5 6 0 0.528642 -1.514363 0.007241 + 6 1 0 0.629844 -2.588919 0.011205 + 7 1 0 -1.587240 -0.916590 -0.005126 + 8 1 0 -0.396936 1.590486 -0.003221 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.316717 0.000000 + 3 C 2.278062 1.422482 0.000000 + 4 O 1.399207 2.156581 2.225218 0.000000 + 5 C 2.235171 2.179450 1.361833 1.346882 0.000000 + 6 H 3.228245 3.253849 2.248330 2.059193 1.079319 + 7 H 3.316541 2.260009 1.078354 3.270785 2.198737 + 8 H 2.066433 1.081066 2.262617 3.182336 3.239891 + 6 7 8 + 6 H 0.000000 + 7 H 2.777123 0.000000 + 8 H 4.303709 2.775294 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.838653 -0.878600 -0.000647 + 2 6 0 1.064307 0.418637 -0.001897 + 3 6 0 -0.137416 1.179762 0.000823 + 4 8 0 -0.554744 -1.005972 0.001022 + 5 6 0 -1.106325 0.222786 -0.000351 + 6 1 0 -2.185256 0.251683 -0.001649 + 7 1 0 -0.258135 2.251336 -0.000649 + 8 1 0 2.087380 0.767840 0.007200 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.7658029 9.5700322 4.8334747 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 161.6168752102 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 161.6155118526 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521786. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -245.547667915 A.U. after 11 cycles + Convg = 0.4830D-08 -V/T = 2.0069 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5464829671D-01 E2= -0.3345548561D-01 + alpha-beta T2 = 0.2911583248D+00 E2= -0.1778261251D+00 + beta-beta T2 = 0.5464829671D-01 E2= -0.3345548561D-01 + E2(B2PLYPD) = -0.2447370963D+00 E(B2PLYPD) = -0.24579240501125D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.71D-03 Max=7.39D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=2.31D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=8.17D-04 Max=1.54D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.56D-04 Max=8.94D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-04 Max=1.77D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=6.83D-05 Max=6.14D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-05 Max=1.60D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=4.91D-06 Max=8.28D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=2.19D-06 Max=1.90D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=6.77D-07 Max=1.43D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=4.38D-07 Max=3.66D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.24D-07 Max=1.34D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=2.48D-08 Max=2.17D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=4.05D-09 Max=3.11D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=7.90D-10 Max=7.95D-09 + LinEq1: Iter= 15 NonCon= 1 RMS=1.26D-10 Max=1.12D-09 + LinEq1: Iter= 16 NonCon= 0 RMS=2.30D-11 Max=1.71D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000172829 0.001534189 0.000122946 + 2 6 -0.000173132 -0.001293487 0.000925348 + 3 6 0.001102207 -0.000008496 -0.000430677 + 4 8 0.000479007 -0.000687745 -0.000440550 + 5 6 -0.001244263 0.000029535 0.000189152 + 6 1 0.000050296 -0.000042293 0.000073328 + 7 1 0.000016373 0.000256337 0.000044378 + 8 1 -0.000057659 0.000211961 -0.000483925 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001534189 RMS 0.000619137 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.001951129 RMS 0.000734053 + Search for a local minimum. + Step number 13 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 6 8 7 10 9 + 11 12 13 + DE= -1.13D-04 DEPred=-1.08D-04 R= 1.04D+00 + SS= 1.41D+00 RLast= 3.30D-02 DXNew= 7.1352D-01 9.9112D-02 + Trust test= 1.04D+00 RLast= 3.30D-02 DXMaxT set to 4.24D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00896 0.02510 0.04340 0.09289 0.11592 + Eigenvalues --- 0.15990 0.17266 0.26474 0.33859 0.37260 + Eigenvalues --- 0.37349 0.37965 0.51156 0.59379 0.68501 + Eigenvalues --- 0.84946 1.90833 10.316821000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-2.50715389D-05 EMin= 8.95846787D-03 + Quartic linear search produced a step of 0.03414. + Iteration 1 RMS(Cart)= 0.00403760 RMS(Int)= 0.00003940 + Iteration 2 RMS(Cart)= 0.00005595 RMS(Int)= 0.00002113 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002113 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.48824 0.00026 -0.00008 -0.00073 -0.00081 2.48742 + R2 2.64412 0.00077 0.00003 0.00142 0.00145 2.64557 + R3 2.68810 -0.00018 0.00028 -0.00163 -0.00135 2.68675 + R4 2.04292 0.00021 0.00002 0.00055 0.00057 2.04349 + R5 2.57349 -0.00093 -0.00029 -0.00227 -0.00256 2.57093 + R6 2.03779 -0.00008 -0.00001 -0.00022 -0.00022 2.03757 + R7 2.03962 0.00005 0.00003 0.00014 0.00017 2.03979 + A1 1.83418 0.00085 -0.00016 0.00026 0.00010 1.83428 + A2 1.96316 0.00195 -0.00002 -0.00027 -0.00035 1.96281 + A3 2.07192 -0.00102 0.00020 0.00119 0.00133 2.07325 + A4 2.24802 -0.00093 -0.00017 -0.00068 -0.00091 2.24711 + A5 1.79780 0.00142 -0.00004 0.00203 0.00197 1.79977 + A6 2.24756 -0.00097 -0.00051 -0.00482 -0.00534 2.24223 + A7 2.23781 -0.00045 0.00055 0.00283 0.00336 2.24118 + A8 2.33561 0.00008 0.00034 0.00073 0.00107 2.33668 + D1 0.00148 0.00038 0.00004 -0.00306 -0.00303 -0.00154 + D2 3.13050 0.00076 -0.00001 0.01438 0.01437 -3.13831 + D3 -0.00314 0.00054 0.00010 0.00428 0.00437 0.00123 + D4 -3.14012 0.00023 0.00033 -0.00534 -0.00500 3.13807 + D5 -3.13058 0.00010 0.00016 -0.01536 -0.01520 3.13740 + D6 0.01562 -0.00021 0.00039 -0.02498 -0.02457 -0.00895 + D7 -3.13859 -0.00021 0.00014 -0.00615 -0.00604 3.13856 + D8 -0.00158 0.00010 -0.00009 0.00336 0.00329 0.00172 + Item Value Threshold Converged? + Maximum Force 0.001951 0.000450 NO + RMS Force 0.000734 0.000300 NO + Maximum Displacement 0.010403 0.001800 NO + RMS Displacement 0.004037 0.001200 NO + Predicted change in Energy=-1.260573D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.387367 0.549433 0.004434 + 2 6 0 0.072788 0.616267 -0.000918 + 3 6 0 -0.536410 -0.668371 -0.001576 + 4 8 0 1.682872 -0.818989 0.009599 + 5 6 0 0.528434 -1.515104 0.005484 + 6 1 0 0.629842 -2.589729 0.010417 + 7 1 0 -1.586589 -0.912734 -0.002461 + 8 1 0 -0.399157 1.589184 -0.008726 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.316287 0.000000 + 3 C 2.276840 1.421766 0.000000 + 4 O 1.399975 2.156952 2.224415 0.000000 + 5 C 2.236086 2.179541 1.360478 1.348080 0.000000 + 6 H 3.229276 3.254052 2.247644 2.060193 1.079411 + 7 H 3.313969 2.256409 1.078235 3.270826 2.199144 + 8 H 2.067106 1.081370 2.261735 3.183470 3.239944 + 6 7 8 + 6 H 0.000000 + 7 H 2.779396 0.000000 + 8 H 4.303781 2.769410 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.834804 -0.882257 -0.000028 + 2 6 0 1.066124 0.413546 0.000727 + 3 6 0 -0.131884 1.179178 -0.000583 + 4 8 0 -0.559896 -1.003670 0.000180 + 5 6 0 -1.105592 0.229024 -0.000570 + 6 1 0 -2.184457 0.263293 0.001061 + 7 1 0 -0.242499 2.251719 0.002622 + 8 1 0 2.090603 0.759660 -0.002375 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.7678670 9.5697948 4.8339107 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 161.6184061255 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 161.6170444840 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521786. + SCF Done: E(RB2PLYPD) = -245.547664282 A.U. after 10 cycles + Convg = 0.5503D-08 -V/T = 2.0069 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5464903172D-01 E2= -0.3345635190D-01 + alpha-beta T2 = 0.2911644639D+00 E2= -0.1778353217D+00 + beta-beta T2 = 0.5464903172D-01 E2= -0.3345635190D-01 + E2(B2PLYPD) = -0.2447480255D+00 E(B2PLYPD) = -0.24579241230730D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.71D-03 Max=7.42D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=2.31D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=8.19D-04 Max=1.54D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.56D-04 Max=8.91D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-04 Max=1.77D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=6.84D-05 Max=6.11D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-05 Max=1.57D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=4.85D-06 Max=8.22D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=2.26D-06 Max=3.13D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=4.25D-07 Max=3.20D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=2.33D-07 Max=4.76D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.05D-07 Max=9.94D-07 + LinEq1: Iter= 12 NonCon= 1 RMS=2.50D-08 Max=2.08D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=4.06D-09 Max=3.11D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=7.91D-10 Max=7.89D-09 + LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-10 Max=1.14D-09 + LinEq1: Iter= 16 NonCon= 0 RMS=2.19D-11 Max=1.65D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000422308 0.001273337 0.000079155 + 2 6 -0.000059325 -0.000869933 -0.000376278 + 3 6 -0.000551408 0.000513282 0.000246022 + 4 8 -0.000271501 -0.000628774 -0.000093757 + 5 6 0.000299765 -0.000229395 0.000184401 + 6 1 0.000035530 0.000047173 -0.000065616 + 7 1 -0.000007696 -0.000165550 -0.000136893 + 8 1 0.000132328 0.000059859 0.000162965 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001273337 RMS 0.000412912 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.001059048 RMS 0.000294190 + Search for a local minimum. + Step number 14 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 6 8 7 10 9 + 11 12 13 14 + DE= -7.30D-06 DEPred=-1.26D-05 R= 5.79D-01 + SS= 1.41D+00 RLast= 3.47D-02 DXNew= 7.1352D-01 1.0397D-01 + Trust test= 5.79D-01 RLast= 3.47D-02 DXMaxT set to 4.24D-01 + Eigenvalues --- 0.01170 0.02870 0.04334 0.09286 0.12113 + Eigenvalues --- 0.15925 0.17425 0.25788 0.34438 0.37252 + Eigenvalues --- 0.37498 0.37992 0.49409 0.54564 0.69784 + Eigenvalues --- 0.85462 1.90769 9.948611000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 + RFO step: Lambda=-3.20391774D-06. + DIIS coeffs: 0.73054 0.26946 + Iteration 1 RMS(Cart)= 0.00174985 RMS(Int)= 0.00000643 + Iteration 2 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000425 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000425 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.48742 0.00012 0.00022 0.00032 0.00054 2.48796 + R2 2.64557 0.00056 -0.00039 0.00161 0.00122 2.64679 + R3 2.68675 -0.00005 0.00036 -0.00145 -0.00109 2.68566 + R4 2.04349 -0.00001 -0.00015 0.00031 0.00015 2.04364 + R5 2.57093 0.00037 0.00069 -0.00021 0.00048 2.57141 + R6 2.03757 0.00005 0.00006 0.00001 0.00007 2.03764 + R7 2.03979 -0.00004 -0.00005 0.00001 -0.00004 2.03975 + A1 1.83428 -0.00106 -0.00003 -0.00189 -0.00192 1.83237 + A2 1.96281 0.00026 0.00009 0.00161 0.00172 1.96453 + A3 2.07325 -0.00028 -0.00036 -0.00153 -0.00188 2.07137 + A4 2.24711 0.00003 0.00025 -0.00008 0.00017 2.24729 + A5 1.79977 -0.00025 -0.00053 -0.00020 -0.00074 1.79903 + A6 2.24223 0.00028 0.00144 -0.00008 0.00135 2.24358 + A7 2.24118 -0.00003 -0.00091 0.00031 -0.00060 2.24057 + A8 2.33668 0.00007 -0.00029 0.00048 0.00019 2.33687 + D1 -0.00154 0.00017 0.00082 0.00031 0.00113 -0.00041 + D2 -3.13831 0.00007 -0.00387 0.00074 -0.00314 -3.14145 + D3 0.00123 0.00004 -0.00118 0.00035 -0.00083 0.00040 + D4 3.13807 0.00007 0.00135 0.00454 0.00589 -3.13923 + D5 3.13740 0.00015 0.00410 -0.00014 0.00396 3.14136 + D6 -0.00895 0.00018 0.00662 0.00406 0.01068 0.00173 + D7 3.13856 0.00006 0.00163 0.00251 0.00414 -3.14049 + D8 0.00172 0.00003 -0.00089 -0.00168 -0.00257 -0.00086 + Item Value Threshold Converged? + Maximum Force 0.001059 0.000450 NO + RMS Force 0.000294 0.000300 YES + Maximum Displacement 0.004256 0.001800 NO + RMS Displacement 0.001750 0.001200 NO + Predicted change in Energy=-3.809783D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.387785 0.550235 0.003049 + 2 6 0 0.072848 0.615607 -0.001800 + 3 6 0 -0.536877 -0.668143 0.000191 + 4 8 0 1.682337 -0.819050 0.009063 + 5 6 0 0.528289 -1.514882 0.007204 + 6 1 0 0.630063 -2.589461 0.010389 + 7 1 0 -1.586893 -0.913315 -0.004713 + 8 1 0 -0.398406 1.588965 -0.007131 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.316571 0.000000 + 3 C 2.277889 1.421191 0.000000 + 4 O 1.400621 2.156111 2.224357 0.000000 + 5 C 2.236842 2.178645 1.360734 1.347595 0.000000 + 6 H 3.229843 3.253168 2.247958 2.059523 1.079392 + 7 H 3.315230 2.256624 1.078270 3.270618 2.199095 + 8 H 2.066287 1.081450 2.261363 3.182497 3.239265 + 6 7 8 + 6 H 0.000000 + 7 H 2.779314 0.000000 + 8 H 4.303173 2.770183 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.841272 -0.877317 0.000231 + 2 6 0 -1.062599 0.420517 -0.000206 + 3 6 0 0.139515 1.178610 -0.000189 + 4 8 0 0.553341 -1.006913 -0.000003 + 5 6 0 1.106957 0.221713 -0.000227 + 6 1 0 2.186016 0.248478 0.000625 + 7 1 0 0.258035 2.250346 0.001504 + 8 1 0 -2.085112 0.772654 0.000009 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.7705812 9.5670690 4.8338775 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 161.6165541358 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 161.6151927683 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521786. + SCF Done: E(RB2PLYPD) = -245.547647530 A.U. after 14 cycles + Convg = 0.8950D-08 -V/T = 2.0069 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5466398178D-01 E2= -0.3346029908D-01 + alpha-beta T2 = 0.2912237953D+00 E2= -0.1778486391D+00 + beta-beta T2 = 0.5466398178D-01 E2= -0.3346029908D-01 + E2(B2PLYPD) = -0.2447692373D+00 E(B2PLYPD) = -0.24579241676728D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.71D-03 Max=7.43D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=2.32D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=8.19D-04 Max=1.54D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.56D-04 Max=8.91D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-04 Max=1.77D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=6.84D-05 Max=6.13D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.88D-05 Max=1.57D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=4.87D-06 Max=8.22D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=2.29D-06 Max=3.33D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=4.59D-07 Max=3.15D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=3.64D-07 Max=7.42D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-07 Max=1.04D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=2.50D-08 Max=2.14D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=4.07D-09 Max=3.12D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=7.94D-10 Max=7.91D-09 + LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-10 Max=1.14D-09 + LinEq1: Iter= 16 NonCon= 0 RMS=2.10D-11 Max=1.59D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000163221 0.000496470 0.000073264 + 2 6 0.000052594 0.000134329 -0.000068715 + 3 6 -0.000331288 0.000067423 -0.000050892 + 4 8 0.000286638 -0.000483894 0.000010789 + 5 6 0.000113354 -0.000173688 -0.000074776 + 6 1 0.000003231 0.000018378 0.000031088 + 7 1 0.000008130 -0.000052597 0.000074350 + 8 1 0.000030562 -0.000006420 0.000004893 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000496470 RMS 0.000182189 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000537650 RMS 0.000183788 + Search for a local minimum. + Step number 15 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 6 8 7 10 9 + 11 12 13 14 15 + DE= -4.46D-06 DEPred=-3.81D-06 R= 1.17D+00 + SS= 1.41D+00 RLast= 1.47D-02 DXNew= 7.1352D-01 4.4117D-02 + Trust test= 1.17D+00 RLast= 1.47D-02 DXMaxT set to 4.24D-01 + Eigenvalues --- 0.01431 0.02902 0.04399 0.09358 0.12815 + Eigenvalues --- 0.15411 0.17466 0.23863 0.34506 0.37261 + Eigenvalues --- 0.37494 0.37990 0.44851 0.54541 0.70482 + Eigenvalues --- 0.89422 1.93550 9.762831000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 + RFO step: Lambda=-6.71933773D-07. + DIIS coeffs: 0.93956 0.03643 0.02400 + Iteration 1 RMS(Cart)= 0.00077114 RMS(Int)= 0.00000121 + Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000069 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.48796 0.00013 -0.00001 0.00015 0.00014 2.48809 + R2 2.64679 0.00054 -0.00011 0.00107 0.00096 2.64775 + R3 2.68566 0.00022 0.00010 -0.00007 0.00002 2.68569 + R4 2.04364 -0.00002 -0.00002 0.00001 -0.00002 2.04363 + R5 2.57141 0.00018 0.00003 0.00033 0.00036 2.57178 + R6 2.03764 0.00000 0.00000 0.00001 0.00001 2.03765 + R7 2.03975 -0.00002 0.00000 -0.00004 -0.00004 2.03972 + A1 1.83237 0.00047 0.00011 -0.00049 -0.00038 1.83199 + A2 1.96453 0.00031 -0.00010 0.00048 0.00038 1.96491 + A3 2.07137 -0.00019 0.00008 -0.00072 -0.00063 2.07074 + A4 2.24729 -0.00012 0.00001 0.00024 0.00025 2.24754 + A5 1.79903 0.00007 0.00000 -0.00026 -0.00026 1.79877 + A6 2.24358 0.00001 0.00005 0.00057 0.00062 2.24419 + A7 2.24057 -0.00008 -0.00004 -0.00031 -0.00035 2.24022 + A8 2.33687 0.00000 -0.00004 -0.00017 -0.00020 2.33667 + D1 -0.00041 0.00002 0.00000 0.00023 0.00023 -0.00018 + D2 -3.14145 -0.00004 -0.00016 -0.00015 -0.00031 3.14143 + D3 0.00040 -0.00007 -0.00005 -0.00005 -0.00010 0.00029 + D4 -3.13923 -0.00010 -0.00024 -0.00309 -0.00333 3.14063 + D5 3.14136 0.00000 0.00013 0.00038 0.00051 -3.14132 + D6 0.00173 -0.00003 -0.00006 -0.00266 -0.00272 -0.00098 + D7 -3.14049 -0.00004 -0.00011 -0.00182 -0.00192 3.14077 + D8 -0.00086 -0.00001 0.00008 0.00122 0.00129 0.00044 + Item Value Threshold Converged? + Maximum Force 0.000538 0.000450 NO + RMS Force 0.000184 0.000300 YES + Maximum Displacement 0.002102 0.001800 NO + RMS Displacement 0.000771 0.001200 YES + Predicted change in Energy=-5.755316D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.387827 0.550553 0.003626 + 2 6 0 0.072805 0.615592 -0.002129 + 3 6 0 -0.537089 -0.668093 -0.000921 + 4 8 0 1.682319 -0.819269 0.009158 + 5 6 0 0.528337 -1.514810 0.006475 + 6 1 0 0.630026 -2.589372 0.010878 + 7 1 0 -1.587001 -0.913769 -0.003824 + 8 1 0 -0.398077 1.589123 -0.007010 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.316642 0.000000 + 3 C 2.278250 1.421204 0.000000 + 4 O 1.401131 2.156267 2.224574 0.000000 + 5 C 2.237064 2.178577 1.360925 1.347390 0.000000 + 6 H 3.230084 3.253069 2.248024 2.059269 1.079372 + 7 H 3.315705 2.256968 1.078276 3.270711 2.199093 + 8 H 2.065961 1.081441 2.261501 3.182555 3.239262 + 6 7 8 + 6 H 0.000000 + 7 H 2.779042 0.000000 + 8 H 4.303154 2.770924 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.842202 -0.876796 0.000024 + 2 6 0 1.062249 0.421328 0.000040 + 3 6 0 -0.140340 1.178692 -0.000231 + 4 8 0 -0.552838 -1.007303 -0.000024 + 5 6 0 -1.107081 0.220816 -0.000023 + 6 1 0 -2.186138 0.246857 0.000549 + 7 1 0 -0.260175 2.250289 0.000532 + 8 1 0 2.084626 0.773833 0.000233 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.7693348 9.5653493 4.8331331 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 161.6044324860 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 161.6030710393 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521786. + SCF Done: E(RB2PLYPD) = -245.547631705 A.U. after 14 cycles + Convg = 0.9077D-08 -V/T = 2.0069 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5467491616D-01 E2= -0.3346225225D-01 + alpha-beta T2 = 0.2912840622D+00 E2= -0.1778612065D+00 + beta-beta T2 = 0.5467491616D-01 E2= -0.3346225225D-01 + E2(B2PLYPD) = -0.2447857110D+00 E(B2PLYPD) = -0.24579241741604D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=7.43D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=2.32D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=8.19D-04 Max=1.54D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.56D-04 Max=8.91D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-04 Max=1.76D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=6.85D-05 Max=6.13D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.88D-05 Max=1.57D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=4.90D-06 Max=8.18D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=2.36D-06 Max=3.78D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=5.81D-07 Max=4.18D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=5.12D-07 Max=9.54D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.19D-07 Max=1.05D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=2.51D-08 Max=2.17D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=4.09D-09 Max=3.14D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=7.97D-10 Max=7.93D-09 + LinEq1: Iter= 15 NonCon= 1 RMS=1.26D-10 Max=1.14D-09 + LinEq1: Iter= 16 NonCon= 0 RMS=2.11D-11 Max=1.59D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000250123 0.000211656 -0.000003298 + 2 6 0.000107259 0.000207340 -0.000019338 + 3 6 -0.000114282 -0.000032598 0.000069491 + 4 8 0.000332170 -0.000243572 0.000002568 + 5 6 -0.000062613 -0.000118570 0.000008546 + 6 1 -0.000002488 -0.000006585 -0.000021642 + 7 1 0.000007431 -0.000006035 -0.000029572 + 8 1 -0.000017352 -0.000011637 -0.000006756 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000332170 RMS 0.000124311 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000718876 RMS 0.000214288 + Search for a local minimum. + Step number 16 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 6 8 7 10 9 + 11 12 13 14 15 + 16 + DE= -6.49D-07 DEPred=-5.76D-07 R= 1.13D+00 + Trust test= 1.13D+00 RLast= 5.17D-03 DXMaxT set to 4.24D-01 + Eigenvalues --- 0.01732 0.03361 0.04881 0.09426 0.11596 + Eigenvalues --- 0.15060 0.17635 0.22820 0.34784 0.37110 + Eigenvalues --- 0.37439 0.37756 0.38189 0.51602 0.68829 + Eigenvalues --- 0.86331 1.93481 10.015331000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 + RFO step: Lambda=-5.42189845D-07. + DIIS coeffs: 0.99396 0.07411 -0.04968 -0.01840 + Iteration 1 RMS(Cart)= 0.00038144 RMS(Int)= 0.00000039 + Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000035 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.48809 0.00009 0.00002 -0.00004 -0.00002 2.48807 + R2 2.64775 0.00031 0.00010 0.00086 0.00097 2.64872 + R3 2.68569 0.00022 -0.00010 0.00031 0.00021 2.68590 + R4 2.04363 0.00000 0.00002 -0.00001 0.00001 2.04364 + R5 2.57178 0.00002 -0.00002 0.00024 0.00022 2.57200 + R6 2.03765 -0.00001 0.00000 -0.00002 -0.00002 2.03763 + R7 2.03972 0.00001 0.00000 0.00001 0.00001 2.03972 + A1 1.83199 0.00072 -0.00013 0.00022 0.00009 1.83208 + A2 1.96491 0.00043 0.00011 -0.00008 0.00003 1.96494 + A3 2.07074 -0.00020 -0.00010 -0.00015 -0.00025 2.07049 + A4 2.24754 -0.00023 -0.00001 0.00023 0.00022 2.24776 + A5 1.79877 0.00026 -0.00001 0.00009 0.00008 1.79885 + A6 2.24419 -0.00013 -0.00001 0.00022 0.00021 2.24440 + A7 2.24022 -0.00013 0.00002 -0.00032 -0.00029 2.23993 + A8 2.33667 -0.00002 0.00003 -0.00007 -0.00004 2.33663 + D1 -0.00018 0.00000 0.00002 0.00010 0.00012 -0.00006 + D2 3.14143 0.00000 0.00005 0.00041 0.00046 -3.14130 + D3 0.00029 -0.00002 0.00002 -0.00013 -0.00010 0.00019 + D4 3.14063 0.00002 0.00033 0.00086 0.00119 -3.14137 + D5 -3.14132 -0.00003 -0.00001 -0.00047 -0.00048 3.14138 + D6 -0.00098 0.00002 0.00029 0.00051 0.00080 -0.00018 + D7 3.14077 0.00004 0.00018 0.00071 0.00089 -3.14152 + D8 0.00044 -0.00001 -0.00012 -0.00027 -0.00040 0.00004 + Item Value Threshold Converged? + Maximum Force 0.000719 0.000450 NO + RMS Force 0.000214 0.000300 YES + Maximum Displacement 0.000928 0.001800 YES + RMS Displacement 0.000381 0.001200 YES + Predicted change in Energy=-2.895742D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.387742 0.550796 0.003546 + 2 6 0 0.072727 0.615741 -0.001967 + 3 6 0 -0.537163 -0.668070 -0.000430 + 4 8 0 1.682565 -0.819478 0.009088 + 5 6 0 0.528324 -1.514903 0.006767 + 6 1 0 0.629934 -2.589478 0.010578 + 7 1 0 -1.587000 -0.914013 -0.004091 + 8 1 0 -0.397983 1.589361 -0.007240 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.316630 0.000000 + 3 C 2.278356 1.421316 0.000000 + 4 O 1.401642 2.156746 2.224906 0.000000 + 5 C 2.237347 2.178828 1.361044 1.347551 0.000000 + 6 H 3.230425 3.253317 2.248120 2.059354 1.079375 + 7 H 3.315843 2.257177 1.078267 3.270958 2.199040 + 8 H 2.065805 1.081449 2.261728 3.182994 3.239552 + 6 7 8 + 6 H 0.000000 + 7 H 2.778883 0.000000 + 8 H 4.303444 2.771400 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.841794 -0.877352 -0.000010 + 2 6 0 -1.062709 0.420612 -0.000076 + 3 6 0 0.139444 1.178877 0.000033 + 4 8 0 0.553830 -1.007099 0.000066 + 5 6 0 1.107018 0.221672 -0.000087 + 6 1 0 2.186057 0.248597 -0.000022 + 7 1 0 0.258757 2.250522 0.000199 + 8 1 0 -2.085417 0.772178 0.000139 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.7667293 9.5631076 4.8319230 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 161.5844151099 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 161.5830535138 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521786. + SCF Done: E(RB2PLYPD) = -245.547608331 A.U. after 14 cycles + Convg = 0.9127D-08 -V/T = 2.0069 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5468911604D-01 E2= -0.3346463076D-01 + alpha-beta T2 = 0.2913709818D+00 E2= -0.1778800243D+00 + beta-beta T2 = 0.5468911604D-01 E2= -0.3346463076D-01 + E2(B2PLYPD) = -0.2448092858D+00 E(B2PLYPD) = -0.24579241761719D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=7.44D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=2.32D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=8.20D-04 Max=1.54D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.57D-04 Max=8.92D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-04 Max=1.76D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=6.87D-05 Max=6.13D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.89D-05 Max=1.56D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=4.94D-06 Max=8.14D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=2.49D-06 Max=4.37D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=7.78D-07 Max=6.12D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=5.84D-07 Max=9.48D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-07 Max=1.06D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=2.52D-08 Max=2.20D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=4.10D-09 Max=3.15D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=8.00D-10 Max=7.94D-09 + LinEq1: Iter= 15 NonCon= 1 RMS=1.26D-10 Max=1.15D-09 + LinEq1: Iter= 16 NonCon= 0 RMS=2.11D-11 Max=1.59D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000168988 0.000021852 -0.000003569 + 2 6 0.000154580 0.000079580 -0.000031325 + 3 6 0.000022178 -0.000075662 0.000016321 + 4 8 0.000066125 -0.000046143 0.000029985 + 5 6 -0.000020696 0.000039845 -0.000033340 + 6 1 -0.000010539 -0.000007696 0.000001736 + 7 1 -0.000006674 0.000012753 0.000008703 + 8 1 -0.000035986 -0.000024529 0.000011489 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000168988 RMS 0.000057646 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000140364 RMS 0.000049271 + Search for a local minimum. + Step number 17 out of a maximum of 33 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 6 8 7 10 9 + 11 12 13 14 15 + 16 17 + DE= -2.01D-07 DEPred=-2.90D-07 R= 6.95D-01 + Trust test= 6.95D-01 RLast= 2.18D-03 DXMaxT set to 4.24D-01 + Eigenvalues --- 0.01750 0.03426 0.05014 0.09152 0.12427 + Eigenvalues --- 0.15736 0.17455 0.21850 0.33592 0.35245 + Eigenvalues --- 0.37297 0.37714 0.38092 0.50163 0.72219 + Eigenvalues --- 0.79882 1.93351 9.714871000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 + RFO step: Lambda=-6.01926882D-08. + DIIS coeffs: 1.08581 -0.07841 -0.05987 0.04407 0.00840 + Iteration 1 RMS(Cart)= 0.00014259 RMS(Int)= 0.00000019 + Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.48807 -0.00010 -0.00002 -0.00015 -0.00018 2.48789 + R2 2.64872 0.00006 0.00001 0.00020 0.00022 2.64894 + R3 2.68590 0.00003 0.00009 0.00001 0.00010 2.68600 + R4 2.04364 -0.00001 -0.00001 -0.00001 -0.00002 2.04362 + R5 2.57200 -0.00005 0.00002 -0.00010 -0.00008 2.57192 + R6 2.03763 0.00000 0.00000 0.00001 0.00001 2.03764 + R7 2.03972 0.00001 0.00000 0.00002 0.00002 2.03974 + A1 1.83208 0.00014 0.00010 -0.00004 0.00007 1.83215 + A2 1.96494 0.00006 -0.00008 0.00006 -0.00002 1.96492 + A3 2.07049 0.00001 0.00006 0.00016 0.00022 2.07071 + A4 2.24776 -0.00007 0.00002 -0.00022 -0.00020 2.24756 + A5 1.79885 0.00004 0.00003 -0.00002 0.00001 1.79886 + A6 2.24440 -0.00004 0.00000 -0.00016 -0.00016 2.24424 + A7 2.23993 0.00000 -0.00002 0.00018 0.00016 2.24008 + A8 2.33663 -0.00004 -0.00002 -0.00014 -0.00017 2.33647 + D1 -0.00006 -0.00003 -0.00002 0.00009 0.00007 0.00001 + D2 -3.14130 -0.00005 0.00008 -0.00020 -0.00012 -3.14141 + D3 0.00019 -0.00004 0.00000 -0.00019 -0.00019 0.00000 + D4 -3.14137 -0.00002 -0.00019 -0.00004 -0.00023 3.14158 + D5 3.14138 -0.00002 -0.00012 0.00014 0.00002 3.14140 + D6 -0.00018 0.00000 -0.00031 0.00028 -0.00002 -0.00020 + D7 -3.14152 0.00001 -0.00010 0.00010 -0.00001 -3.14153 + D8 0.00004 -0.00001 0.00008 -0.00005 0.00004 0.00008 + Item Value Threshold Converged? + Maximum Force 0.000140 0.000450 YES + RMS Force 0.000049 0.000300 YES + Maximum Displacement 0.000292 0.001800 YES + RMS Displacement 0.000143 0.001200 YES + Predicted change in Energy=-4.459319D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3166 -DE/DX = -0.0001 ! + ! R2 R(1,4) 1.4016 -DE/DX = 0.0001 ! + ! R3 R(2,3) 1.4213 -DE/DX = 0.0 ! + ! R4 R(2,8) 1.0814 -DE/DX = 0.0 ! + ! R5 R(3,5) 1.361 -DE/DX = -0.0001 ! + ! R6 R(3,7) 1.0783 -DE/DX = 0.0 ! + ! R7 R(5,6) 1.0794 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 104.9706 -DE/DX = 0.0001 ! + ! A2 A(1,2,3) 112.5827 -DE/DX = 0.0001 ! + ! A3 A(1,2,8) 118.6302 -DE/DX = 0.0 ! + ! A4 A(3,2,8) 128.7872 -DE/DX = -0.0001 ! + ! A5 A(2,3,5) 103.0667 -DE/DX = 0.0 ! + ! A6 A(2,3,7) 128.5949 -DE/DX = 0.0 ! + ! A7 A(5,3,7) 128.3384 -DE/DX = 0.0 ! + ! A8 A(3,5,6) 133.8793 -DE/DX = 0.0 ! + ! D1 D(4,1,2,3) -0.0035 -DE/DX = 0.0 ! + ! D2 D(4,1,2,8) -179.983 -DE/DX = 0.0 ! + ! D3 D(1,2,3,5) 0.0111 -DE/DX = 0.0 ! + ! D4 D(1,2,3,7) 180.0128 -DE/DX = 0.0 ! + ! D5 D(8,2,3,5) 179.9881 -DE/DX = 0.0 ! + ! D6 D(8,2,3,7) -0.0103 -DE/DX = 0.0 ! + ! D7 D(2,3,5,6) -179.996 -DE/DX = 0.0 ! + ! D8 D(7,3,5,6) 0.0023 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.387742 0.550796 0.003546 + 2 6 0 0.072727 0.615741 -0.001967 + 3 6 0 -0.537163 -0.668070 -0.000430 + 4 8 0 1.682565 -0.819478 0.009088 + 5 6 0 0.528324 -1.514903 0.006767 + 6 1 0 0.629934 -2.589478 0.010578 + 7 1 0 -1.587000 -0.914013 -0.004091 + 8 1 0 -0.397983 1.589361 -0.007240 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.316630 0.000000 + 3 C 2.278356 1.421316 0.000000 + 4 O 1.401642 2.156746 2.224906 0.000000 + 5 C 2.237347 2.178828 1.361044 1.347551 0.000000 + 6 H 3.230425 3.253317 2.248120 2.059354 1.079375 + 7 H 3.315843 2.257177 1.078267 3.270958 2.199040 + 8 H 2.065805 1.081449 2.261728 3.182994 3.239552 + 6 7 8 + 6 H 0.000000 + 7 H 2.778883 0.000000 + 8 H 4.303444 2.771400 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.841794 -0.877352 -0.000010 + 2 6 0 -1.062709 0.420612 -0.000076 + 3 6 0 0.139444 1.178877 0.000033 + 4 8 0 0.553830 -1.007099 0.000066 + 5 6 0 1.107018 0.221672 -0.000087 + 6 1 0 2.186057 0.248597 -0.000022 + 7 1 0 0.258757 2.250522 0.000199 + 8 1 0 -2.085417 0.772178 0.000139 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.7667293 9.5631076 4.8319230 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.83254 -14.90615 -10.70513 -10.67174 -10.64142 + Alpha occ. eigenvalues -- -1.28663 -0.99143 -0.91133 -0.71158 -0.69013 + Alpha occ. eigenvalues -- -0.62718 -0.54294 -0.52655 -0.49157 -0.46305 + Alpha occ. eigenvalues -- -0.38142 -0.35425 -0.31023 + Alpha virt. eigenvalues -- 0.04465 0.12712 0.16756 0.17527 0.20633 + Alpha virt. eigenvalues -- 0.23330 0.26105 0.33134 0.45667 0.47279 + Alpha virt. eigenvalues -- 0.61159 0.61331 0.62549 0.66187 0.66454 + Alpha virt. eigenvalues -- 0.72690 0.73099 0.78287 0.80906 0.88012 + Alpha virt. eigenvalues -- 0.88524 0.90542 0.93144 0.97366 1.00483 + Alpha virt. eigenvalues -- 1.08539 1.10573 1.13041 1.18045 1.22338 + Alpha virt. eigenvalues -- 1.43831 1.45550 1.47876 1.48989 1.55513 + Alpha virt. eigenvalues -- 1.65651 1.66967 1.68935 1.76430 1.94178 + Alpha virt. eigenvalues -- 2.04853 2.06425 2.20775 2.22578 2.29789 + Alpha virt. eigenvalues -- 2.36319 2.38567 2.40490 2.46328 2.54137 + Alpha virt. eigenvalues -- 2.71480 2.73032 2.80433 2.82020 2.87521 + Alpha virt. eigenvalues -- 3.04789 3.13071 3.20383 3.89677 4.13422 + Alpha virt. eigenvalues -- 4.27610 4.37377 4.55080 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.671111 0.473444 -0.036818 0.176127 -0.099273 0.003205 + 2 C 0.473444 4.796080 0.478682 -0.088744 -0.071261 0.003477 + 3 C -0.036818 0.478682 4.999519 -0.051660 0.606268 -0.033910 + 4 O 0.176127 -0.088744 -0.051660 8.084419 0.279082 -0.031354 + 5 C -0.099273 -0.071261 0.606268 0.279082 4.761022 0.376088 + 6 H 0.003205 0.003477 -0.033910 -0.031354 0.376088 0.476784 + 7 H 0.003653 -0.024484 0.365564 0.003095 -0.028387 0.000422 + 8 H -0.039470 0.379634 -0.037235 0.004278 0.004151 -0.000064 + 7 8 + 1 N 0.003653 -0.039470 + 2 C -0.024484 0.379634 + 3 C 0.365564 -0.037235 + 4 O 0.003095 0.004278 + 5 C -0.028387 0.004151 + 6 H 0.000422 -0.000064 + 7 H 0.490565 -0.000131 + 8 H -0.000131 0.491741 + Mulliken atomic charges: + 1 + 1 N -0.151980 + 2 C 0.053172 + 3 C -0.290410 + 4 O -0.375244 + 5 C 0.172310 + 6 H 0.205352 + 7 H 0.189703 + 8 H 0.197097 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.151980 + 2 C 0.250268 + 3 C -0.100707 + 4 O -0.375244 + 5 C 0.377662 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 274.9558 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.9749 Y= 3.0475 Z= 0.0001 Tot= 3.1996 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -23.6536 YY= -29.2723 ZZ= -29.7895 + XY= -1.6390 XZ= -0.0003 YZ= 0.0006 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.9182 YY= -1.7005 ZZ= -2.2177 + XY= -1.6390 XZ= -0.0003 YZ= 0.0006 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 5.1856 YYY= 5.1638 ZZZ= 0.0007 XYY= 1.8111 + XXY= 3.6725 XXZ= 0.0008 XZZ= 0.6930 YZZ= -2.7339 + YYZ= 0.0015 XYZ= -0.0001 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -136.8678 YYYY= -147.3703 ZZZZ= -28.0156 XXXY= -8.2927 + XXXZ= -0.0015 YYYX= -3.2779 YYYZ= 0.0027 ZZZX= -0.0001 + ZZZY= 0.0002 XXYY= -56.7734 XXZZ= -34.3674 YYZZ= -32.8585 + XXYZ= 0.0008 YYXZ= -0.0001 ZZXY= -1.4051 + N-N= 1.615830535138D+02 E-N=-8.967362806970D+02 KE= 2.438673908446D+02 + 1\1\GINC-OC6\FOpt\RB2PLYPD-FC\6-31G(d)\C3H3N1O1\HABERHAUER\17-Mar-2015 + \0\\# opt 6-31g(d) rb2plypd=fc freq\\xxx\\0,1\N,1.3877422013,0.5507957 + 193,0.0035463239\C,0.0727266755,0.6157414427,-0.0019667553\C,-0.537162 + 8172,-0.6680697796,-0.0004302759\O,1.6825650391,-0.8194775593,0.009087 + 7081\C,0.5283236271,-1.5149028819,0.0067672709\H,0.6299335389,-2.58947 + 81577,0.0105783467\H,-1.5869997366,-0.91401342,-0.0040914659\H,-0.3979 + 82638,1.5893614966,-0.0072395924\\Version=EM64L-G09RevA.02\State=1-A\H + F=-245.5476083\MP2=-245.7924176\RMSD=9.127e-09\RMSF=5.765e-05\Dipole=- + 1.0664043,-0.5139786,-0.0027628\PG=C01 [X(C3H3N1O1)]\\@ + + + ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; + FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY + THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. + + -- TIMOTHY FERRIS, "GALAXIES" + Job cpu time: 0 days 0 hours 21 minutes 58.6 seconds. + File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 17 08:50:32 2015. + Link1: Proceeding to internal job step number 2. + ---------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB2PLYPD(FC)/6-31G(d) + Freq + ---------------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,74=-49,116=1/1,2,3; + 4/5=101/1; + 5/5=2,98=1/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + --- + xxx + --- + Redundant internal coordinates taken from checkpoint file: + /scratch/g09/Gau-20122.chk + Charge = 0 Multiplicity = 1 + N,0,1.3877422013,0.5507957193,0.0035463239 + C,0,0.0727266755,0.6157414427,-0.0019667553 + C,0,-0.5371628172,-0.6680697796,-0.0004302759 + O,0,1.6825650391,-0.8194775593,0.0090877081 + C,0,0.5283236271,-1.5149028819,0.0067672709 + H,0,0.6299335389,-2.5894781577,0.0105783467 + H,0,-1.5869997366,-0.91401342,-0.0040914659 + H,0,-0.397982638,1.5893614966,-0.0072395924 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3166 calculate D2E/DX2 analytically ! + ! R2 R(1,4) 1.4016 calculate D2E/DX2 analytically ! + ! R3 R(2,3) 1.4213 calculate D2E/DX2 analytically ! + ! R4 R(2,8) 1.0814 calculate D2E/DX2 analytically ! + ! R5 R(3,5) 1.361 calculate D2E/DX2 analytically ! + ! R6 R(3,7) 1.0783 calculate D2E/DX2 analytically ! + ! R7 R(5,6) 1.0794 calculate D2E/DX2 analytically ! + ! A1 A(2,1,4) 104.9706 calculate D2E/DX2 analytically ! + ! A2 A(1,2,3) 112.5827 calculate D2E/DX2 analytically ! + ! A3 A(1,2,8) 118.6302 calculate D2E/DX2 analytically ! + ! A4 A(3,2,8) 128.7872 calculate D2E/DX2 analytically ! + ! A5 A(2,3,5) 103.0667 calculate D2E/DX2 analytically ! + ! A6 A(2,3,7) 128.5949 calculate D2E/DX2 analytically ! + ! A7 A(5,3,7) 128.3384 calculate D2E/DX2 analytically ! + ! A8 A(3,5,6) 133.8793 calculate D2E/DX2 analytically ! + ! D1 D(4,1,2,3) -0.0035 calculate D2E/DX2 analytically ! + ! D2 D(4,1,2,8) -179.983 calculate D2E/DX2 analytically ! + ! D3 D(1,2,3,5) 0.0111 calculate D2E/DX2 analytically ! + ! D4 D(1,2,3,7) -179.9872 calculate D2E/DX2 analytically ! + ! D5 D(8,2,3,5) 179.9881 calculate D2E/DX2 analytically ! + ! D6 D(8,2,3,7) -0.0103 calculate D2E/DX2 analytically ! + ! D7 D(2,3,5,6) -179.996 calculate D2E/DX2 analytically ! + ! D8 D(7,3,5,6) 0.0023 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.387742 0.550796 0.003546 + 2 6 0 0.072727 0.615741 -0.001967 + 3 6 0 -0.537163 -0.668070 -0.000430 + 4 8 0 1.682565 -0.819478 0.009088 + 5 6 0 0.528324 -1.514903 0.006767 + 6 1 0 0.629934 -2.589478 0.010578 + 7 1 0 -1.587000 -0.914013 -0.004091 + 8 1 0 -0.397983 1.589361 -0.007240 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.316630 0.000000 + 3 C 2.278356 1.421316 0.000000 + 4 O 1.401642 2.156746 2.224906 0.000000 + 5 C 2.237347 2.178828 1.361044 1.347551 0.000000 + 6 H 3.230425 3.253317 2.248120 2.059354 1.079375 + 7 H 3.315843 2.257177 1.078267 3.270958 2.199040 + 8 H 2.065805 1.081449 2.261728 3.182994 3.239552 + 6 7 8 + 6 H 0.000000 + 7 H 2.778883 0.000000 + 8 H 4.303444 2.771400 0.000000 + Stoichiometry C3H3NO + Framework group C1[X(C3H3NO)] + Deg. of freedom 18 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.841794 -0.877352 -0.000010 + 2 6 0 -1.062709 0.420612 -0.000076 + 3 6 0 0.139444 1.178877 0.000033 + 4 8 0 0.553830 -1.007099 0.000066 + 5 6 0 1.107018 0.221672 -0.000087 + 6 1 0 2.186057 0.248597 -0.000022 + 7 1 0 0.258757 2.250522 0.000199 + 8 1 0 -2.085417 0.772178 0.000139 + --------------------------------------------------------------------- + Rotational constants (GHZ): 9.7667293 9.5631076 4.8319230 + Standard basis: 6-31G(d) (6D, 7F) + There are 81 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions + 18 alpha electrons 18 beta electrons + nuclear repulsion energy 161.5844151099 Hartrees. + NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 161.5830535138 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 81 RedAO= T NBF= 81 + NBsUse= 81 1.00D-06 NBFU= 81 + Initial guess read from the checkpoint file: /scratch/g09/Gau-20122.chk + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=6521786. + SCF Done: E(RB2PLYPD) = -245.547608331 A.U. after 1 cycles + Convg = 0.2261D-08 -V/T = 2.0069 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 6 81 + NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 + NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Disk-based method using ON**2 memory for 13 occupieds at a time. + Permanent disk used for amplitudes= 1584765 words. + Estimated scratch disk usage= 14016384 words. + Actual scratch disk usage= 13236608 words. + JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5468911518D-01 E2= -0.3346463051D-01 + alpha-beta T2 = 0.2913709780D+00 E2= -0.1778800233D+00 + beta-beta T2 = 0.5468911518D-01 E2= -0.3346463051D-01 + E2(B2PLYPD) = -0.2448092843D+00 E(B2PLYPD) = -0.24579241761566D+03 + G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6338684. + There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 24 vectors produced by pass 0 Test12= 4.20D-15 3.70D-09 XBig12= 2.58D+01 3.32D+00. + AX will form 24 AO Fock derivatives at one time. + 24 vectors produced by pass 1 Test12= 4.20D-15 3.70D-09 XBig12= 4.11D+00 6.76D-01. + 24 vectors produced by pass 2 Test12= 4.20D-15 3.70D-09 XBig12= 4.48D-02 4.85D-02. + 24 vectors produced by pass 3 Test12= 4.20D-15 3.70D-09 XBig12= 3.76D-04 5.21D-03. + 24 vectors produced by pass 4 Test12= 4.20D-15 3.70D-09 XBig12= 1.63D-06 2.90D-04. + 24 vectors produced by pass 5 Test12= 4.20D-15 3.70D-09 XBig12= 3.04D-09 8.91D-06. + 13 vectors produced by pass 6 Test12= 4.20D-15 3.70D-09 XBig12= 6.35D-12 4.89D-07. + 3 vectors produced by pass 7 Test12= 4.20D-15 3.70D-09 XBig12= 1.26D-14 1.82D-08. + Inverted reduced A of dimension 160 with in-core refinement. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + Discarding MO integrals. + Reordered first order wavefunction length = 2571912 + In DefCFB: NBatch= 1 ICI= 18 ICA= 63 LFMax= 32 + Large arrays: LIAPS= 29760696 LIARS= 9644670 words. + Semi-Direct transformation. + ModeAB= 2 MOrb= 18 LenV= 655084437 + LASXX= 3984750 LTotXX= 3984750 LenRXX= 3984750 + LTotAB= 4139991 MaxLAS= 4842018 LenRXY= 4842018 + NonZer= 7969500 LenScr= 12699136 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 21525904 + MaxDsk= -1 SrtSym= F ITran= 4 + JobTyp=0 Pass 1: I= 1 to 18. + (rs|ai) integrals will be sorted in core. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5468911518D-01 E2= -0.3346463051D-01 + alpha-beta T2 = 0.2913709780D+00 E2= -0.1778800233D+00 + beta-beta T2 = 0.5468911518D-01 E2= -0.3346463051D-01 + E2(B2PLYPD) = -0.2448092843D+00 E(B2PLYPD) = -0.24579241761566D+03 + IDoAtm=11111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=6340532. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=7.44D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=2.32D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=8.20D-04 Max=1.54D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.57D-04 Max=8.92D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-04 Max=1.76D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=6.87D-05 Max=6.13D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.89D-05 Max=1.56D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=4.94D-06 Max=8.14D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=2.49D-06 Max=4.37D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=7.78D-07 Max=6.12D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=5.84D-07 Max=9.48D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-07 Max=1.06D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=2.52D-08 Max=2.20D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=4.10D-09 Max=3.15D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=8.00D-10 Max=7.94D-09 + LinEq1: Iter= 15 NonCon= 1 RMS=1.26D-10 Max=1.15D-09 + LinEq1: Iter= 16 NonCon= 0 RMS=2.11D-11 Max=1.59D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + R2 and R3 integrals will be kept in memory, NReq= 11852362. + DD1Dir will call FoFMem 1 times, MxPair= 802 + NAB= 324 NAA= 153 NBB= 0. + Discarding MO integrals. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.83254 -14.90615 -10.70513 -10.67174 -10.64142 + Alpha occ. eigenvalues -- -1.28663 -0.99143 -0.91133 -0.71158 -0.69013 + Alpha occ. eigenvalues -- -0.62718 -0.54294 -0.52655 -0.49157 -0.46305 + Alpha occ. eigenvalues -- -0.38142 -0.35425 -0.31023 + Alpha virt. eigenvalues -- 0.04465 0.12712 0.16756 0.17527 0.20633 + Alpha virt. eigenvalues -- 0.23330 0.26105 0.33134 0.45667 0.47279 + Alpha virt. eigenvalues -- 0.61159 0.61331 0.62549 0.66187 0.66454 + Alpha virt. eigenvalues -- 0.72690 0.73099 0.78287 0.80906 0.88012 + Alpha virt. eigenvalues -- 0.88524 0.90542 0.93144 0.97366 1.00483 + Alpha virt. eigenvalues -- 1.08539 1.10573 1.13041 1.18045 1.22338 + Alpha virt. eigenvalues -- 1.43831 1.45550 1.47876 1.48989 1.55513 + Alpha virt. eigenvalues -- 1.65651 1.66967 1.68935 1.76430 1.94178 + Alpha virt. eigenvalues -- 2.04853 2.06425 2.20775 2.22578 2.29789 + Alpha virt. eigenvalues -- 2.36319 2.38567 2.40490 2.46328 2.54137 + Alpha virt. eigenvalues -- 2.71480 2.73032 2.80433 2.82020 2.87521 + Alpha virt. eigenvalues -- 3.04789 3.13071 3.20383 3.89677 4.13422 + Alpha virt. eigenvalues -- 4.27610 4.37377 4.55080 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.671111 0.473444 -0.036818 0.176127 -0.099273 0.003205 + 2 C 0.473444 4.796080 0.478682 -0.088744 -0.071261 0.003477 + 3 C -0.036818 0.478682 4.999519 -0.051660 0.606268 -0.033910 + 4 O 0.176127 -0.088744 -0.051660 8.084419 0.279082 -0.031354 + 5 C -0.099273 -0.071261 0.606268 0.279082 4.761021 0.376088 + 6 H 0.003205 0.003477 -0.033910 -0.031354 0.376088 0.476784 + 7 H 0.003653 -0.024484 0.365564 0.003095 -0.028387 0.000422 + 8 H -0.039470 0.379634 -0.037235 0.004278 0.004151 -0.000064 + 7 8 + 1 N 0.003653 -0.039470 + 2 C -0.024484 0.379634 + 3 C 0.365564 -0.037235 + 4 O 0.003095 0.004278 + 5 C -0.028387 0.004151 + 6 H 0.000422 -0.000064 + 7 H 0.490565 -0.000131 + 8 H -0.000131 0.491741 + Mulliken atomic charges: + 1 + 1 N -0.151980 + 2 C 0.053172 + 3 C -0.290410 + 4 O -0.375244 + 5 C 0.172310 + 6 H 0.205352 + 7 H 0.189703 + 8 H 0.197097 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.151980 + 2 C 0.250268 + 3 C -0.100707 + 4 O -0.375244 + 5 C 0.377662 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 N -0.106606 + 2 C 0.158476 + 3 C -0.174644 + 4 O -0.354614 + 5 C 0.217364 + 6 H 0.092671 + 7 H 0.091890 + 8 H 0.075463 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.106606 + 2 C 0.233939 + 3 C -0.082754 + 4 O -0.354614 + 5 C 0.310035 + 6 H 0.000000 + 7 H 0.000000 + 8 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 274.9558 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.9749 Y= 3.0475 Z= 0.0001 Tot= 3.1996 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -23.6536 YY= -29.2723 ZZ= -29.7895 + XY= -1.6390 XZ= -0.0003 YZ= 0.0006 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.9182 YY= -1.7005 ZZ= -2.2177 + XY= -1.6390 XZ= -0.0003 YZ= 0.0006 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 5.1856 YYY= 5.1638 ZZZ= 0.0007 XYY= 1.8111 + XXY= 3.6725 XXZ= 0.0008 XZZ= 0.6930 YZZ= -2.7339 + YYZ= 0.0015 XYZ= -0.0001 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -136.8678 YYYY= -147.3703 ZZZZ= -28.0156 XXXY= -8.2927 + XXXZ= -0.0015 YYYX= -3.2779 YYYZ= 0.0027 ZZZX= -0.0001 + ZZZY= 0.0002 XXYY= -56.7734 XXZZ= -34.3674 YYZZ= -32.8585 + XXYZ= 0.0008 YYXZ= -0.0001 ZZXY= -1.4051 + N-N= 1.615830535138D+02 E-N=-8.967362814394D+02 KE= 2.438673911898D+02 + Exact polarizability: 44.900 -0.682 39.652 -0.001 0.001 16.264 + Approx polarizability: 56.660 -2.650 55.484 -0.001 0.000 20.887 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -7.4463 -3.7979 -0.0006 0.0009 0.0010 9.6344 + Low frequencies --- 604.8516 643.0188 783.2107 + Diagonal vibrational polarizability: + 0.9566262 1.4786812 3.5566846 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 604.8515 643.0188 783.2107 + Red. masses -- 3.4282 6.2793 1.2193 + Frc consts -- 0.7389 1.5297 0.4407 + IR Inten -- 14.1970 2.0428 49.3907 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 -0.07 0.00 0.00 0.43 0.00 0.00 0.01 + 2 6 0.00 0.00 -0.10 0.00 0.00 -0.38 0.00 0.00 -0.02 + 3 6 0.00 0.00 0.27 0.00 0.00 0.19 0.00 0.00 -0.07 + 4 8 0.00 0.00 0.21 0.00 0.00 -0.25 0.00 0.00 0.05 + 5 6 0.00 0.00 -0.27 0.00 0.00 0.03 0.00 0.00 -0.11 + 6 1 0.00 0.00 -0.78 0.00 0.00 0.07 0.00 0.00 0.49 + 7 1 0.00 0.00 0.18 0.00 0.00 0.38 0.00 0.00 0.85 + 8 1 0.00 0.00 -0.40 0.00 0.00 -0.65 0.00 0.00 0.15 + 4 5 6 + A A A + Frequencies -- 852.7506 883.2958 892.8108 + Red. masses -- 1.2978 5.9439 1.2787 + Frc consts -- 0.5560 2.7323 0.6005 + IR Inten -- 0.1143 23.8715 6.1720 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.00 0.38 -0.06 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 -0.03 0.12 -0.10 0.00 0.00 0.00 0.15 + 3 6 0.00 0.00 -0.09 0.03 0.09 0.00 0.00 0.00 -0.05 + 4 8 0.00 0.00 0.00 -0.40 0.12 0.00 0.00 0.00 -0.02 + 5 6 0.00 0.00 0.13 -0.05 0.00 0.00 0.00 0.00 0.00 + 6 1 0.00 0.00 -0.81 -0.04 -0.67 0.00 0.00 0.00 -0.01 + 7 1 0.00 0.00 0.54 -0.07 0.10 0.00 0.00 0.00 0.19 + 8 1 0.00 0.00 0.14 0.03 -0.42 0.00 0.00 0.00 -0.97 + 7 8 9 + A A A + Frequencies -- 917.3814 932.6418 1060.5526 + Red. masses -- 4.9335 6.5617 1.5115 + Frc consts -- 2.4462 3.3627 1.0017 + IR Inten -- 0.9579 9.7332 5.5839 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.22 0.13 0.00 -0.25 -0.26 0.00 -0.05 -0.07 0.00 + 2 6 0.00 0.13 0.00 0.36 -0.13 0.00 -0.09 -0.05 0.00 + 3 6 -0.08 0.18 0.00 0.11 0.38 0.00 0.10 0.04 0.00 + 4 8 0.10 -0.27 0.00 0.01 -0.07 0.00 0.02 0.10 0.00 + 5 6 -0.32 -0.10 0.00 -0.19 0.10 0.00 -0.03 0.00 0.00 + 6 1 -0.34 0.27 0.00 -0.18 -0.09 0.00 -0.03 -0.02 0.00 + 7 1 0.56 0.11 0.00 -0.24 0.43 0.00 0.91 -0.04 0.00 + 8 1 -0.17 -0.38 0.00 0.46 0.15 0.00 -0.19 -0.31 0.00 + 10 11 12 + A A A + Frequencies -- 1137.4489 1170.3810 1258.3565 + Red. masses -- 2.7711 1.5747 1.7892 + Frc consts -- 2.1124 1.2709 1.6692 + IR Inten -- 6.3374 19.4402 5.6344 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.05 -0.05 0.00 -0.02 0.02 0.00 -0.08 0.12 0.00 + 2 6 0.14 0.04 0.00 -0.04 0.02 0.00 0.15 -0.05 0.00 + 3 6 -0.08 -0.16 0.00 -0.03 0.06 0.00 0.03 -0.08 0.00 + 4 8 0.05 0.18 0.00 0.11 0.08 0.00 0.00 0.08 0.00 + 5 6 -0.21 -0.12 0.00 -0.03 -0.13 0.00 -0.05 -0.07 0.00 + 6 1 -0.23 0.11 0.00 -0.01 -0.90 0.00 -0.07 0.40 0.00 + 7 1 0.27 -0.22 0.00 -0.30 0.10 0.00 -0.23 -0.06 0.00 + 8 1 0.39 0.72 0.00 -0.12 -0.19 0.00 -0.11 -0.84 0.00 + 13 14 15 + A A A + Frequencies -- 1418.3235 1480.1688 1611.4737 + Red. masses -- 2.4630 5.5440 4.4932 + Frc consts -- 2.9193 7.1564 6.8747 + IR Inten -- 4.6605 32.0519 7.4036 + Atom AN X Y Z X Y Z X Y Z + 1 7 -0.06 0.12 0.00 -0.03 -0.26 0.00 0.00 -0.16 0.00 + 2 6 0.15 -0.08 0.00 0.15 0.37 0.00 0.01 0.29 0.00 + 3 6 -0.20 -0.08 0.00 -0.31 0.07 0.00 0.20 -0.23 0.00 + 4 8 0.01 -0.06 0.00 -0.04 0.03 0.00 0.02 -0.04 0.00 + 5 6 0.04 0.18 0.00 0.22 -0.15 0.00 -0.18 0.28 0.00 + 6 1 0.06 -0.65 0.00 0.26 0.29 0.00 -0.22 -0.46 0.00 + 7 1 0.61 -0.19 0.00 0.29 0.01 0.00 -0.32 -0.24 0.00 + 8 1 0.16 -0.13 0.00 -0.17 -0.58 0.00 -0.26 -0.46 0.00 + 16 17 18 + A A A + Frequencies -- 3287.2645 3307.7847 3328.0862 + Red. masses -- 1.0949 1.0921 1.1097 + Frc consts -- 6.9712 7.0400 7.2415 + IR Inten -- 1.6520 0.0102 0.0613 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.08 -0.03 0.00 0.02 0.00 0.00 0.01 0.00 0.00 + 3 6 0.00 0.02 0.00 -0.01 -0.05 0.00 0.00 -0.07 0.00 + 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 + 6 1 0.05 0.00 0.00 -0.79 -0.02 0.00 0.61 0.01 0.00 + 7 1 -0.02 -0.21 0.00 0.07 0.59 0.00 0.08 0.77 0.00 + 8 1 -0.92 0.32 0.00 -0.16 0.05 0.00 -0.13 0.04 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 7 and mass 14.00307 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 8 and mass 15.99491 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Molecular mass: 69.02146 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 184.78460 188.71911 373.50372 + X 0.87324 -0.48730 -0.00001 + Y 0.48730 0.87324 0.00001 + Z 0.00000 -0.00001 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.46873 0.45896 0.23190 + Rotational constants (GHZ): 9.76673 9.56311 4.83192 + Zero-point vibrational energy 152941.4 (Joules/Mol) + 36.55387 (Kcal/Mol) + Warning -- explicit consideration of 1 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 870.25 925.16 1126.86 1226.92 1270.86 + (Kelvin) 1284.55 1319.91 1341.86 1525.90 1636.53 + 1683.92 1810.49 2040.65 2129.63 2318.55 + 4729.63 4759.16 4788.37 + + Zero-point correction= 0.058252 (Hartree/Particle) + Thermal correction to Energy= 0.061837 + Thermal correction to Enthalpy= 0.062781 + Thermal correction to Gibbs Free Energy= 0.032043 + Sum of electronic and zero-point Energies= -245.734165 + Sum of electronic and thermal Energies= -245.730581 + Sum of electronic and thermal Enthalpies= -245.729636 + Sum of electronic and thermal Free Energies= -245.760375 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 38.803 12.329 64.694 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 38.613 + Rotational 0.889 2.981 24.080 + Vibrational 37.026 6.367 2.001 + Vibration 1 0.963 1.022 0.441 + Q Log10(Q) Ln(Q) + Total Bot 0.182524D-14 -14.738681 -33.937067 + Total V=0 0.113621D+13 12.055457 27.758716 + Vib (Bot) 0.198222D-26 -26.702847 -61.485578 + Vib (Bot) 1 0.245637D+00 -0.609705 -1.403899 + Vib (V=0) 0.123393D+01 0.091291 0.210205 + Vib (V=0) 1 0.105708D+01 0.024108 0.055510 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.225388D+08 7.352931 16.930750 + Rotational 0.408540D+05 4.611235 10.617760 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000168983 0.000021843 -0.000003569 + 2 6 0.000154538 0.000079585 -0.000031325 + 3 6 0.000022208 -0.000075654 0.000016321 + 4 8 0.000066139 -0.000046148 0.000029985 + 5 6 -0.000020716 0.000039844 -0.000033340 + 6 1 -0.000010538 -0.000007684 0.000001736 + 7 1 -0.000006672 0.000012752 0.000008703 + 8 1 -0.000035976 -0.000024538 0.000011489 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000168983 RMS 0.000057641 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000140396 RMS 0.000049273 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- 0.01335 0.02176 0.03958 0.07830 0.09579 + Eigenvalues --- 0.11064 0.17397 0.21895 0.32181 0.33653 + Eigenvalues --- 0.38100 0.38507 0.38853 0.49812 0.53216 + Eigenvalues --- 0.56045 1.91661 9.074581000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + Angle between quadratic step and forces= 52.39 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00019066 RMS(Int)= 0.00000005 + Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.48807 -0.00010 0.00000 -0.00030 -0.00030 2.48777 + R2 2.64872 0.00006 0.00000 0.00027 0.00027 2.64899 + R3 2.68590 0.00003 0.00000 0.00015 0.00015 2.68605 + R4 2.04364 -0.00001 0.00000 -0.00002 -0.00002 2.04362 + R5 2.57200 -0.00005 0.00000 -0.00012 -0.00012 2.57188 + R6 2.03763 0.00000 0.00000 0.00001 0.00001 2.03764 + R7 2.03972 0.00001 0.00000 0.00002 0.00002 2.03975 + A1 1.83208 0.00014 0.00000 0.00008 0.00008 1.83216 + A2 1.96494 0.00006 0.00000 0.00001 0.00001 1.96494 + A3 2.07049 0.00001 0.00000 0.00036 0.00036 2.07084 + A4 2.24776 -0.00007 0.00000 -0.00036 -0.00036 2.24740 + A5 1.79885 0.00004 0.00000 0.00000 0.00000 1.79886 + A6 2.24440 -0.00004 0.00000 -0.00022 -0.00022 2.24418 + A7 2.23993 0.00000 0.00000 0.00022 0.00022 2.24015 + A8 2.33663 -0.00004 0.00000 -0.00019 -0.00019 2.33645 + D1 -0.00006 -0.00003 0.00000 0.00006 0.00006 0.00000 + D2 -3.14130 -0.00005 0.00000 -0.00030 -0.00030 -3.14159 + D3 0.00019 -0.00004 0.00000 -0.00019 -0.00019 0.00000 + D4 -3.14137 -0.00002 0.00000 -0.00022 -0.00022 3.14159 + D5 3.14138 -0.00002 0.00000 0.00021 0.00021 3.14159 + D6 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 + D7 -3.14152 0.00001 0.00000 -0.00007 -0.00007 3.14159 + D8 0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00000 + Item Value Threshold Converged? + Maximum Force 0.000140 0.000450 YES + RMS Force 0.000049 0.000300 YES + Maximum Displacement 0.000451 0.001800 YES + RMS Displacement 0.000191 0.001200 YES + Predicted change in Energy=-6.667254D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3166 -DE/DX = -0.0001 ! + ! R2 R(1,4) 1.4016 -DE/DX = 0.0001 ! + ! R3 R(2,3) 1.4213 -DE/DX = 0.0 ! + ! R4 R(2,8) 1.0814 -DE/DX = 0.0 ! + ! R5 R(3,5) 1.361 -DE/DX = -0.0001 ! + ! R6 R(3,7) 1.0783 -DE/DX = 0.0 ! + ! R7 R(5,6) 1.0794 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 104.9706 -DE/DX = 0.0001 ! + ! A2 A(1,2,3) 112.5827 -DE/DX = 0.0001 ! + ! A3 A(1,2,8) 118.6302 -DE/DX = 0.0 ! + ! A4 A(3,2,8) 128.7872 -DE/DX = -0.0001 ! + ! A5 A(2,3,5) 103.0667 -DE/DX = 0.0 ! + ! A6 A(2,3,7) 128.5949 -DE/DX = 0.0 ! + ! A7 A(5,3,7) 128.3384 -DE/DX = 0.0 ! + ! A8 A(3,5,6) 133.8793 -DE/DX = 0.0 ! + ! D1 D(4,1,2,3) -0.0035 -DE/DX = 0.0 ! + ! D2 D(4,1,2,8) -179.983 -DE/DX = 0.0 ! + ! D3 D(1,2,3,5) 0.0111 -DE/DX = 0.0 ! + ! D4 D(1,2,3,7) 180.0128 -DE/DX = 0.0 ! + ! D5 D(8,2,3,5) 179.9881 -DE/DX = 0.0 ! + ! D6 D(8,2,3,7) -0.0103 -DE/DX = 0.0 ! + ! D7 D(2,3,5,6) 180.004 -DE/DX = 0.0 ! + ! D8 D(7,3,5,6) 0.0023 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + 1\1\GINC-OC6\Freq\RB2PLYPD-FC\6-31G(d)\C3H3N1O1\HABERHAUER\17-Mar-2015 + \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB2PLYPD(FC)/6-31G + (d) Freq\\xxx\\0,1\N,1.3877422013,0.5507957193,0.0035463239\C,0.072726 + 6755,0.6157414427,-0.0019667553\C,-0.5371628172,-0.6680697796,-0.00043 + 02759\O,1.6825650391,-0.8194775593,0.0090877081\C,0.5283236271,-1.5149 + 028819,0.0067672709\H,0.6299335389,-2.5894781577,0.0105783467\H,-1.586 + 9997366,-0.91401342,-0.0040914659\H,-0.397982638,1.5893614966,-0.00723 + 95924\\Version=EM64L-G09RevA.02\State=1-A\HF=-245.5476083\MP2=-245.792 + 4176\RMSD=2.261e-09\RMSF=5.764e-05\ZeroPoint=0.0582523\Thermal=0.06183 + 71\Dipole=-1.0664048,-0.5139789,-0.0027628\DipoleDeriv=-0.0963801,-0.2 + 592565,0.0012046,-0.2561317,-0.0255978,-0.0015371,0.0012045,-0.0015872 + 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62,0.00092252,0.00000160,0.11670633,0.00003648,0.00169849,-0.00003129, + 0.11857642,-0.30999139,0.00142990,0.01285577,-0.00906809,0.00008602,-0 + .00218593,0.00368341,0.00001701,-0.00168022,-0.00366552,0.00001880,0.0 + 0106391,-0.00009249,0.00000635,-0.00025470,0.00030144,-0.00000633,-0.1 + 2841174,0.31713415,0.00000634,0.00009462,-0.00754477,-0.00074364,0.001 + 40797,-0.03232008,0.00001197,-0.00002767,0.00024782,-0.00006190,0.0000 + 4477,0.01095100,-0.00003424,0.00000062,0.00429686,-0.00000003,0.000001 + 08,0.00049579,0.00000572,-0.00000094,-0.00122606,0.00081576,-0.0015204 + 5,0.02509943\\0.00016898,-0.00002184,0.00000357,-0.00015454,-0.0000795 + 8,0.00003133,-0.00002221,0.00007565,-0.00001632,-0.00006614,0.00004615 + ,-0.00002999,0.00002072,-0.00003984,0.00003334,0.00001054,0.00000768,- + 0.00000174,0.00000667,-0.00001275,-0.00000870,0.00003598,0.00002454,-0 + .00001149\\\@ + + + EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, + WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. + + -- JOHN MUIR + Job cpu time: 0 days 0 hours 9 minutes 17.6 seconds. + File lengths (MBytes): RWF= 354 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 17 08:51:42 2015. diff --git a/gaussian/Me-CC-Me-CNO-zzz-2-b2opt631s.log b/gaussian/Me-CC-Me-CNO-zzz-2-b2opt631s.log new file mode 100644 index 0000000..220cbc7 --- /dev/null +++ b/gaussian/Me-CC-Me-CNO-zzz-2-b2opt631s.log @@ -0,0 +1,9722 @@ + Entering Gaussian System, Link 0=g09 + Input=Me-CC-Me-CNO-zzz-1-b2opt631s.gjf + Output=Me-CC-Me-CNO-zzz-1-b2opt631s.log + Initial command: + /opt/g09/l1.exe /scratch/g09/Gau-22511.inp -scrdir=/scratch/g09/ + Entering Link 1 = /opt/g09/l1.exe PID= 22513. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 17-Mar-2015 + ****************************************** + %mem=5000MB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ------------------------------- + # opt 6-31g(d) rb2plypd=fc freq + ------------------------------- + 1/18=20,19=15,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,74=-49,116=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,10=2/1; + 9/15=2,16=-3/6; + 10/5=1/2; + 6/7=2,8=2,9=2,10=2/1; + 7/12=2/1,2,3,16; + 1/18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,74=-49,116=1/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 8/6=4,10=2/1; + 9/15=2,16=-3/6; + 10/5=1/2; + 7/12=2/1,2,3,16; + 1/18=20,19=15/3(-8); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2/1; + 99//99; + --- + xxx + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N 1.25928 0.3079 0.00048 + C 0.07838 0.61742 0.00036 + C -0.54598 -0.79033 -0.00198 + O 1.99353 -0.68102 -0.00051 + C 0.4159 -1.56502 -0.00011 + C -0.28202 2.0498 -0.00119 + H -0.02398 2.51932 0.95316 + H 0.24851 2.57307 -0.80107 + H -1.35686 2.17784 -0.15824 + C -2.02124 -0.90621 0.00512 + H -2.46115 -0.42745 -0.87533 + H -2.32021 -1.95815 0.00682 + H -2.45258 -0.42733 0.88967 + H 0.66309 -2.60006 0.01905 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.2208 estimate D2E/DX2 ! + ! R2 R(1,4) 1.2317 estimate D2E/DX2 ! + ! R3 R(2,3) 1.54 estimate D2E/DX2 ! + ! R4 R(2,6) 1.477 estimate D2E/DX2 ! + ! R5 R(3,5) 1.235 estimate D2E/DX2 ! + ! R6 R(3,10) 1.4798 estimate D2E/DX2 ! + ! R7 R(5,14) 1.0643 estimate D2E/DX2 ! + ! R8 R(6,7) 1.0945 estimate D2E/DX2 ! + ! R9 R(6,8) 1.0932 estimate D2E/DX2 ! + ! R10 R(6,9) 1.0938 estimate D2E/DX2 ! + ! R11 R(10,11) 1.0945 estimate D2E/DX2 ! + ! R12 R(10,12) 1.0936 estimate D2E/DX2 ! + ! R13 R(10,13) 1.0944 estimate D2E/DX2 ! + ! A1 A(2,1,4) 141.2798 estimate D2E/DX2 ! + ! A2 A(1,2,3) 99.2306 estimate D2E/DX2 ! + ! A3 A(1,2,6) 118.81 estimate D2E/DX2 ! + ! A4 A(3,2,6) 141.9591 estimate D2E/DX2 ! + ! A5 A(2,3,5) 104.9296 estimate D2E/DX2 ! + ! A6 A(2,3,10) 118.408 estimate D2E/DX2 ! + ! A7 A(5,3,10) 136.66 estimate D2E/DX2 ! + ! A8 A(3,5,14) 142.27 estimate D2E/DX2 ! + ! A9 A(2,6,7) 110.9521 estimate D2E/DX2 ! + ! A10 A(2,6,8) 110.276 estimate D2E/DX2 ! + ! A11 A(2,6,9) 110.6986 estimate D2E/DX2 ! + ! A12 A(7,6,8) 108.5576 estimate D2E/DX2 ! + ! A13 A(7,6,9) 107.859 estimate D2E/DX2 ! + ! A14 A(8,6,9) 108.4101 estimate D2E/DX2 ! + ! A15 A(3,10,11) 111.2585 estimate D2E/DX2 ! + ! A16 A(3,10,12) 110.3568 estimate D2E/DX2 ! + ! A17 A(3,10,13) 111.2546 estimate D2E/DX2 ! + ! A18 A(11,10,12) 108.1883 estimate D2E/DX2 ! + ! A19 A(11,10,13) 107.4787 estimate D2E/DX2 ! + ! A20 A(12,10,13) 108.173 estimate D2E/DX2 ! + ! D1 D(4,1,2,3) -0.0067 estimate D2E/DX2 ! + ! D2 D(4,1,2,6) -179.8537 estimate D2E/DX2 ! + ! D3 D(1,2,3,5) 0.1215 estimate D2E/DX2 ! + ! D4 D(1,2,3,10) 179.6486 estimate D2E/DX2 ! + ! D5 D(6,2,3,5) 179.904 estimate D2E/DX2 ! + ! D6 D(6,2,3,10) -0.569 estimate D2E/DX2 ! + ! D7 D(1,2,6,7) -69.1152 estimate D2E/DX2 ! + ! D8 D(1,2,6,8) 51.2005 estimate D2E/DX2 ! + ! D9 D(1,2,6,9) 171.1672 estimate D2E/DX2 ! + ! D10 D(3,2,6,7) 111.1299 estimate D2E/DX2 ! + ! D11 D(3,2,6,8) -128.5545 estimate D2E/DX2 ! + ! D12 D(3,2,6,9) -8.5877 estimate D2E/DX2 ! + ! D13 D(2,3,5,14) 178.3129 estimate D2E/DX2 ! + ! D14 D(10,3,5,14) -1.0809 estimate D2E/DX2 ! + ! D15 D(2,3,10,11) 60.1355 estimate D2E/DX2 ! + ! D16 D(2,3,10,12) -179.7589 estimate D2E/DX2 ! + ! D17 D(2,3,10,13) -59.675 estimate D2E/DX2 ! + ! D18 D(5,3,10,11) -120.5303 estimate D2E/DX2 ! + ! D19 D(5,3,10,12) -0.4247 estimate D2E/DX2 ! + ! D20 D(5,3,10,13) 119.6592 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 63 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.259282 0.307901 0.000483 + 2 6 0 0.078376 0.617422 0.000360 + 3 6 0 -0.545977 -0.790334 -0.001984 + 4 8 0 1.993525 -0.681022 -0.000506 + 5 6 0 0.415899 -1.565015 -0.000111 + 6 6 0 -0.282021 2.049801 -0.001193 + 7 1 0 -0.023979 2.519322 0.953160 + 8 1 0 0.248514 2.573068 -0.801072 + 9 1 0 -1.356859 2.177838 -0.158241 + 10 6 0 -2.021242 -0.906211 0.005118 + 11 1 0 -2.461152 -0.427446 -0.875331 + 12 1 0 -2.320209 -1.958150 0.006823 + 13 1 0 -2.452575 -0.427328 0.889669 + 14 1 0 0.663094 -2.600060 0.019052 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.220796 0.000000 + 3 C 2.113075 1.540000 0.000000 + 4 O 1.231699 2.313818 2.541854 0.000000 + 5 C 2.054047 2.208383 1.235046 1.808411 0.000000 + 6 C 2.325905 1.477024 2.852375 3.554646 3.681575 + 7 H 2.728504 2.129678 3.484050 3.901539 4.217111 + 8 H 2.606746 2.120328 3.547144 3.778236 4.218209 + 9 H 3.219635 2.126018 3.080907 4.407157 4.144469 + 10 C 3.497989 2.594200 1.479826 4.021081 2.524620 + 11 H 3.892225 2.882323 2.135958 4.546841 3.215197 + 12 H 4.236483 3.519492 2.124093 4.498824 2.764216 + 13 H 3.887042 2.878904 2.135869 4.541429 3.211570 + 14 H 2.968505 3.270235 2.176557 2.335195 1.064326 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094452 0.000000 + 8 H 1.093198 1.776083 0.000000 + 9 H 1.093770 1.768726 1.773883 0.000000 + 10 C 3.429714 4.077023 4.231680 3.159026 0.000000 + 11 H 3.413133 4.238706 4.043623 2.919107 1.094499 + 12 H 4.496437 5.120154 5.270955 4.249904 1.093599 + 13 H 3.411907 3.819012 4.376855 3.014232 1.094445 + 14 H 4.744983 5.249067 5.254116 5.190371 3.174110 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.772319 0.000000 + 13 H 1.765021 1.772104 0.000000 + 14 H 3.909102 3.051605 3.896939 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.252544 0.203630 -0.000412 + 2 6 0 0.137476 0.700586 -0.000535 + 3 6 0 -0.706938 -0.587265 -0.002879 + 4 8 0 1.816669 -0.891288 -0.001401 + 5 6 0 0.116555 -1.507697 -0.001006 + 6 6 0 0.014171 2.172453 -0.002088 + 7 1 0 0.344949 2.593905 0.952265 + 8 1 0 0.622552 2.602743 -0.801966 + 9 1 0 -1.025668 2.473125 -0.159135 + 10 6 0 -2.181463 -0.462331 0.004223 + 11 1 0 -2.537896 0.081445 -0.876226 + 12 1 0 -2.647088 -1.451850 0.005929 + 13 1 0 -2.529414 0.080171 0.888775 + 14 1 0 0.192600 -2.569130 0.018157 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.5829381 3.1052178 1.6988265 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 291.8483647322 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 291.8430768513 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state of the initial guess is 1-A. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.823546470 A.U. after 17 cycles + Convg = 0.5821D-08 -V/T = 2.0044 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7588560604D-01 E2= -0.4524001343D-01 + alpha-beta T2 = 0.4194783284D+00 E2= -0.2489175509D+00 + beta-beta T2 = 0.7588560604D-01 E2= -0.4524001343D-01 + E2(B2PLYPD) = -0.3393975778D+00 E(B2PLYPD) = -0.32416294404762D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-03 Max=1.31D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.44D-03 Max=5.57D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=1.14D-03 Max=2.17D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=7.30D-04 Max=1.49D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=3.16D-04 Max=5.26D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=1.98D-04 Max=3.19D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=5.77D-05 Max=1.04D-03 + LinEq1: Iter= 7 NonCon= 1 RMS=2.77D-05 Max=4.64D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=9.88D-06 Max=1.04D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=4.79D-06 Max=4.62D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-06 Max=1.91D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=6.25D-07 Max=5.82D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=2.29D-07 Max=1.97D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=4.84D-08 Max=5.39D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=1.37D-08 Max=2.62D-07 + LinEq1: Iter= 15 NonCon= 1 RMS=6.51D-09 Max=1.62D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=1.94D-09 Max=4.37D-08 + LinEq1: Iter= 17 NonCon= 1 RMS=4.73D-10 Max=5.27D-09 + LinEq1: Iter= 18 NonCon= 1 RMS=1.01D-10 Max=1.10D-09 + LinEq1: Iter= 19 NonCon= 0 RMS=2.29D-11 Max=4.13D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.82175 -14.86931 -10.66391 -10.65574 -10.64438 + Alpha occ. eigenvalues -- -10.64351 -10.63033 -1.28991 -1.01541 -0.92116 + Alpha occ. eigenvalues -- -0.83688 -0.81014 -0.65411 -0.64201 -0.57506 + Alpha occ. eigenvalues -- -0.55087 -0.54676 -0.50084 -0.49952 -0.48076 + Alpha occ. eigenvalues -- -0.47977 -0.46411 -0.41282 -0.35033 -0.28433 + Alpha occ. eigenvalues -- -0.24834 + Alpha virt. eigenvalues -- 0.05244 0.07552 0.13644 0.15257 0.18405 + Alpha virt. eigenvalues -- 0.20092 0.20933 0.22047 0.23624 0.26694 + Alpha virt. eigenvalues -- 0.30291 0.30864 0.35284 0.42158 0.44635 + Alpha virt. eigenvalues -- 0.48346 0.55861 0.58377 0.58821 0.64703 + Alpha virt. eigenvalues -- 0.66848 0.69584 0.71343 0.74839 0.76704 + Alpha virt. eigenvalues -- 0.77263 0.82318 0.85661 0.86941 0.90504 + Alpha virt. eigenvalues -- 0.93536 0.94397 0.95939 0.96813 0.97277 + Alpha virt. eigenvalues -- 0.98800 1.00172 1.02101 1.04401 1.06079 + Alpha virt. eigenvalues -- 1.08828 1.09753 1.12881 1.21061 1.25345 + Alpha virt. eigenvalues -- 1.28723 1.40262 1.43312 1.50312 1.51548 + Alpha virt. eigenvalues -- 1.53567 1.54901 1.63488 1.64043 1.65542 + Alpha virt. eigenvalues -- 1.78294 1.79683 1.84221 1.86712 1.97163 + Alpha virt. eigenvalues -- 1.99426 2.01970 2.03907 2.10724 2.11426 + Alpha virt. eigenvalues -- 2.13253 2.27769 2.28216 2.31811 2.34546 + Alpha virt. eigenvalues -- 2.37797 2.43299 2.48222 2.48834 2.53619 + Alpha virt. eigenvalues -- 2.60396 2.65968 2.70018 2.77621 2.83968 + Alpha virt. eigenvalues -- 2.95367 2.96308 3.12925 3.20552 3.32873 + Alpha virt. eigenvalues -- 3.46789 4.16724 4.23881 4.33030 4.34319 + Alpha virt. eigenvalues -- 4.38464 4.55208 4.79016 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.678245 0.558109 -0.032364 0.165730 -0.254383 -0.082838 + 2 C 0.558109 4.720850 0.382638 -0.079437 -0.055371 0.368424 + 3 C -0.032364 0.382638 4.781733 -0.024047 0.674466 -0.056285 + 4 O 0.165730 -0.079437 -0.024047 8.176368 0.160744 0.003931 + 5 C -0.254383 -0.055371 0.674466 0.160744 5.317643 0.005250 + 6 C -0.082838 0.368424 -0.056285 0.003931 0.005250 5.147990 + 7 H -0.005944 -0.025801 0.002467 -0.000002 0.000087 0.376193 + 8 H -0.004203 -0.024301 0.002926 -0.000056 0.000134 0.376928 + 9 H 0.005169 -0.037374 -0.000135 -0.000070 0.000122 0.361153 + 10 C 0.009266 -0.046837 0.330130 0.001551 -0.058935 -0.001273 + 11 H 0.000303 -0.002719 -0.035347 -0.000018 0.000182 0.000923 + 12 H -0.000357 0.003334 -0.032455 -0.000026 -0.004448 -0.000061 + 13 H 0.000304 -0.002758 -0.035371 -0.000018 -0.000026 0.000934 + 14 H 0.006556 0.002129 -0.027699 -0.020593 0.357584 -0.000108 + 7 8 9 10 11 12 + 1 N -0.005944 -0.004203 0.005169 0.009266 0.000303 -0.000357 + 2 C -0.025801 -0.024301 -0.037374 -0.046837 -0.002719 0.003334 + 3 C 0.002467 0.002926 -0.000135 0.330130 -0.035347 -0.032455 + 4 O -0.000002 -0.000056 -0.000070 0.001551 -0.000018 -0.000026 + 5 C 0.000087 0.000134 0.000122 -0.058935 0.000182 -0.004448 + 6 C 0.376193 0.376928 0.361153 -0.001273 0.000923 -0.000061 + 7 H 0.517603 -0.025100 -0.027824 -0.000049 -0.000010 0.000002 + 8 H -0.025100 0.501803 -0.024118 -0.000087 -0.000038 0.000002 + 9 H -0.027824 -0.024118 0.568717 0.001290 0.000143 0.000014 + 10 C -0.000049 -0.000087 0.001290 5.131026 0.381354 0.377457 + 11 H -0.000010 -0.000038 0.000143 0.381354 0.530060 -0.026812 + 12 H 0.000002 0.000002 0.000014 0.377457 -0.026812 0.532717 + 13 H -0.000047 -0.000011 -0.000006 0.381827 -0.031356 -0.026687 + 14 H 0.000002 0.000002 -0.000006 0.001524 -0.000002 0.000924 + 13 14 + 1 N 0.000304 0.006556 + 2 C -0.002758 0.002129 + 3 C -0.035371 -0.027699 + 4 O -0.000018 -0.020593 + 5 C -0.000026 0.357584 + 6 C 0.000934 -0.000108 + 7 H -0.000047 0.000002 + 8 H -0.000011 0.000002 + 9 H -0.000006 -0.000006 + 10 C 0.381827 0.001524 + 11 H -0.031356 -0.000002 + 12 H -0.026687 0.000924 + 13 H 0.529655 -0.000001 + 14 H -0.000001 0.488813 + Mulliken atomic charges: + 1 + 1 N -0.043592 + 2 C 0.239115 + 3 C 0.069342 + 4 O -0.384056 + 5 C -0.143048 + 6 C -0.501160 + 7 H 0.188423 + 8 H 0.196119 + 9 H 0.152928 + 10 C -0.508242 + 11 H 0.183336 + 12 H 0.176397 + 13 H 0.183561 + 14 H 0.190877 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.043592 + 2 C 0.239115 + 3 C 0.069342 + 4 O -0.384056 + 5 C 0.047829 + 6 C 0.036310 + 10 C 0.035053 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 722.7298 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -3.4723 Y= 0.3050 Z= 0.0240 Tot= 3.4857 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -43.9751 YY= -36.5675 ZZ= -41.6484 + XY= 0.6253 XZ= -0.0366 YZ= -0.0668 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -3.2448 YY= 4.1628 ZZ= -0.9180 + XY= 0.6253 XZ= -0.0366 YZ= -0.0668 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -7.1342 YYY= -7.0788 ZZZ= 0.2844 XYY= 2.0047 + XXY= 0.0365 XXZ= -0.2361 XZZ= 2.4261 YZZ= 1.8863 + YYZ= 0.1074 XYZ= -0.1385 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -461.3149 YYYY= -398.7747 ZZZZ= -52.4758 XXXY= -3.1008 + XXXZ= 0.2260 YYYX= -2.1583 YYYZ= -0.3317 ZZZX= 0.1670 + ZZZY= 0.8107 XXYY= -148.8554 XXZZ= -82.0389 YYZZ= -81.2547 + XXYZ= -0.6976 YYXZ= -0.3093 ZZXY= -1.7551 + N-N= 2.918430768513D+02 E-N=-1.339153357003D+03 KE= 3.223916498185D+02 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.159047965 0.212735989 -0.000554915 + 2 6 -0.024460047 -0.055960149 -0.000890962 + 3 6 -0.088605096 0.096683062 0.000644767 + 4 8 -0.108173352 -0.086803289 0.000438000 + 5 6 0.106369700 -0.150580278 0.000754014 + 6 6 -0.024095336 0.010045297 -0.000071843 + 7 1 -0.000054665 -0.000910876 -0.000749213 + 8 1 -0.000234608 -0.001727344 0.001260900 + 9 1 -0.001070640 0.002204548 -0.000121485 + 10 6 -0.012153233 -0.017015321 -0.000088840 + 11 1 0.001521299 0.000476296 -0.000246664 + 12 1 -0.003886223 0.001126832 -0.000040898 + 13 1 0.001580090 0.000537301 0.000243125 + 14 1 -0.005785855 -0.010812070 -0.000575986 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.212735989 RMS 0.058961643 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.322590900 RMS 0.054915273 + Search for a local minimum. + Step number 1 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + Eigenvalues --- 0.00237 0.01033 0.01040 0.01070 0.01422 + Eigenvalues --- 0.04062 0.04271 0.07363 0.07434 0.07457 + Eigenvalues --- 0.07504 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.24999 0.25000 + Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.34298 + Eigenvalues --- 0.34303 0.34304 0.34381 0.34400 0.34446 + Eigenvalues --- 0.34590 0.34913 0.37956 0.89016 0.90382 + Eigenvalues --- 0.950321000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-2.71430376D-01 EMin= 2.36824182D-03 + Linear search not attempted -- first point. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.429 + Iteration 1 RMS(Cart)= 0.06971551 RMS(Int)= 0.01084017 + Iteration 2 RMS(Cart)= 0.02186836 RMS(Int)= 0.00077515 + Iteration 3 RMS(Cart)= 0.00075248 RMS(Int)= 0.00000412 + Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000411 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.30697 0.01728 0.00000 0.00606 0.00606 2.31303 + R2 2.32757 0.00521 0.00000 0.00190 0.00190 2.32947 + R3 2.91018 0.07314 0.00000 0.05632 0.05632 2.96650 + R4 2.79117 0.01553 0.00000 0.01073 0.01073 2.80190 + R5 2.33390 0.17957 0.00000 0.06626 0.06626 2.40016 + R6 2.79647 0.01406 0.00000 0.00976 0.00976 2.80623 + R7 2.01129 0.00916 0.00000 0.00603 0.00603 2.01732 + R8 2.06822 -0.00106 0.00000 -0.00074 -0.00074 2.06748 + R9 2.06584 -0.00186 0.00000 -0.00130 -0.00130 2.06455 + R10 2.06693 0.00133 0.00000 0.00093 0.00093 2.06785 + R11 2.06830 -0.00021 0.00000 -0.00014 -0.00014 2.06816 + R12 2.06660 -0.00002 0.00000 -0.00001 -0.00001 2.06659 + R13 2.06820 -0.00019 0.00000 -0.00013 -0.00013 2.06807 + A1 2.46580 -0.32259 0.00000 -0.26518 -0.26518 2.20062 + A2 1.73190 0.01089 0.00000 0.00895 0.00895 1.74085 + A3 2.07363 0.02269 0.00000 0.01865 0.01865 2.09227 + A4 2.47765 -0.03357 0.00000 -0.02760 -0.02760 2.45006 + A5 1.83137 0.09943 0.00000 0.08173 0.08173 1.91310 + A6 2.06661 -0.03639 0.00000 -0.02991 -0.02991 2.03670 + A7 2.38517 -0.06304 0.00000 -0.05182 -0.05182 2.33335 + A8 2.48308 -0.01633 0.00000 -0.01623 -0.01623 2.46685 + A9 1.93648 -0.00113 0.00000 -0.00117 -0.00117 1.93531 + A10 1.92468 -0.00202 0.00000 -0.00207 -0.00207 1.92261 + A11 1.93205 0.00366 0.00000 0.00374 0.00374 1.93579 + A12 1.89469 0.00065 0.00000 0.00045 0.00045 1.89514 + A13 1.88250 -0.00074 0.00000 -0.00062 -0.00062 1.88187 + A14 1.89211 -0.00042 0.00000 -0.00033 -0.00033 1.89178 + A15 1.94183 -0.00314 0.00000 -0.00322 -0.00323 1.93860 + A16 1.92609 0.00715 0.00000 0.00730 0.00731 1.93340 + A17 1.94176 -0.00324 0.00000 -0.00332 -0.00332 1.93844 + A18 1.88824 -0.00119 0.00000 -0.00100 -0.00099 1.88725 + A19 1.87586 0.00144 0.00000 0.00106 0.00105 1.87691 + A20 1.88797 -0.00110 0.00000 -0.00090 -0.00090 1.88708 + D1 -0.00012 -0.00046 0.00000 -0.00059 -0.00059 -0.00070 + D2 -3.13904 -0.00042 0.00000 -0.00062 -0.00062 -3.13966 + D3 0.00212 -0.00006 0.00000 -0.00027 -0.00028 0.00184 + D4 3.13546 -0.00022 0.00000 -0.00014 -0.00013 3.13533 + D5 3.13992 0.00010 0.00000 -0.00005 -0.00006 3.13985 + D6 -0.00993 -0.00006 0.00000 0.00007 0.00008 -0.00985 + D7 -1.20629 0.00063 0.00000 0.00077 0.00077 -1.20552 + D8 0.89362 -0.00063 0.00000 -0.00079 -0.00079 0.89283 + D9 2.98743 -0.00010 0.00000 -0.00014 -0.00014 2.98730 + D10 1.93958 0.00050 0.00000 0.00057 0.00056 1.94015 + D11 -2.24370 -0.00076 0.00000 -0.00100 -0.00099 -2.24469 + D12 -0.14988 -0.00024 0.00000 -0.00034 -0.00034 -0.15023 + D13 3.11215 0.00070 0.00000 0.00105 0.00104 3.11319 + D14 -0.01887 0.00041 0.00000 0.00048 0.00048 -0.01838 + D15 1.04956 -0.00165 0.00000 -0.00205 -0.00205 1.04752 + D16 -3.13738 -0.00045 0.00000 -0.00056 -0.00056 -3.13794 + D17 -1.04153 0.00080 0.00000 0.00099 0.00099 -1.04053 + D18 -2.10365 -0.00080 0.00000 -0.00099 -0.00099 -2.10464 + D19 -0.00741 0.00041 0.00000 0.00051 0.00050 -0.00691 + D20 2.08845 0.00166 0.00000 0.00206 0.00205 2.09050 + Item Value Threshold Converged? + Maximum Force 0.322591 0.000450 NO + RMS Force 0.054915 0.000300 NO + Maximum Displacement 0.374671 0.001800 NO + RMS Displacement 0.083639 0.001200 NO + Predicted change in Energy=-1.036237D-01 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.313688 0.377403 0.000730 + 2 6 0 0.121491 0.654627 0.000324 + 3 6 0 -0.487685 -0.792157 -0.001924 + 4 8 0 1.795258 -0.757344 0.000280 + 5 6 0 0.449539 -1.649357 -0.000222 + 6 6 0 -0.306759 2.074134 -0.001513 + 7 1 0 -0.069880 2.554223 0.952622 + 8 1 0 0.200382 2.619343 -0.800973 + 9 1 0 -1.386552 2.156149 -0.158758 + 10 6 0 -1.969288 -0.892156 0.005314 + 11 1 0 -2.400808 -0.406200 -0.875254 + 12 1 0 -2.287454 -1.938440 0.006794 + 13 1 0 -2.391975 -0.406588 0.890307 + 14 1 0 0.614719 -2.703851 0.018501 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.224004 0.000000 + 3 C 2.147748 1.569804 0.000000 + 4 O 1.232704 2.189784 2.283209 0.000000 + 5 C 2.203295 2.327220 1.270111 1.614511 0.000000 + 6 C 2.346221 1.482701 2.871996 3.526435 3.799523 + 7 H 2.749347 2.133533 3.504851 3.918185 4.341404 + 8 H 2.628398 2.123302 3.570749 3.819378 4.350296 + 9 H 3.237387 2.134027 3.086271 4.317134 4.228266 + 10 C 3.519905 2.600754 1.484992 3.766963 2.534583 + 11 H 3.896006 2.872975 2.138155 4.300794 3.230418 + 12 H 4.281518 3.539358 2.133825 4.250126 2.752226 + 13 H 3.890749 2.869801 2.138004 4.295125 3.226720 + 14 H 3.159589 3.394551 2.206873 2.276597 1.067518 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094062 0.000000 + 8 H 1.092511 1.775494 0.000000 + 9 H 1.094260 1.768404 1.773513 0.000000 + 10 C 3.400430 4.047551 4.205733 3.107839 0.000000 + 11 H 3.361625 4.187894 3.990691 2.847404 1.094423 + 12 H 4.474816 5.098651 5.255017 4.195794 1.093592 + 13 H 3.361168 3.763298 4.328626 2.946020 1.094374 + 14 H 4.866073 5.384107 5.401816 5.258908 3.155869 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.771614 0.000000 + 13 H 1.765583 1.771466 0.000000 + 14 H 3.895049 3.001433 3.882999 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.478872 -1.261385 0.001673 + 2 6 0 0.754194 -0.068748 0.000334 + 3 6 0 -0.693556 0.538115 -0.004379 + 4 8 0 -0.655103 -1.744765 0.000318 + 5 6 0 -1.549260 -0.400473 -0.002745 + 6 6 0 2.173018 0.361766 -0.000184 + 7 1 0 2.652287 0.126676 0.954805 + 8 1 0 2.720037 -0.145360 -0.798416 + 9 1 0 2.253507 1.441520 -0.158485 + 10 6 0 -0.795926 2.019564 0.001143 + 11 1 0 -0.309555 2.450916 -0.879277 + 12 1 0 -1.842718 2.336061 0.000972 + 13 1 0 -0.312143 2.443973 0.886290 + 14 1 0 -2.603513 -0.567317 0.014835 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.4092606 3.3652287 1.7301700 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 293.2801499206 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 293.2749280891 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611348. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.919537372 A.U. after 16 cycles + Convg = 0.5537D-08 -V/T = 2.0052 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7072639187D-01 E2= -0.4397607693D-01 + alpha-beta T2 = 0.3887170815D+00 E2= -0.2427348091D+00 + beta-beta T2 = 0.7072639187D-01 E2= -0.4397607693D-01 + E2(B2PLYPD) = -0.3306869629D+00 E(B2PLYPD) = -0.32425022433496D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320738. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.13D-03 Max=5.71D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.60D-03 Max=2.42D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.90D-04 Max=1.68D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.67D-04 Max=5.03D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.33D-04 Max=2.94D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.84D-05 Max=6.68D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=2.26D-05 Max=4.09D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=1.09D-05 Max=1.33D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=4.34D-06 Max=5.59D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=2.23D-06 Max=3.51D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=8.19D-07 Max=6.91D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=2.90D-07 Max=3.71D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=1.06D-07 Max=8.83D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=2.25D-08 Max=2.08D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=6.08D-09 Max=5.57D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=2.27D-09 Max=2.02D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.88D-10 Max=5.68D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=9.44D-11 Max=9.12D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.123327393 0.136557728 -0.000619559 + 2 6 -0.063164494 -0.069929573 -0.000856133 + 3 6 -0.078740085 0.093572240 0.000815646 + 4 8 -0.042715949 -0.118656909 0.000393465 + 5 6 0.092658220 -0.025045401 0.000667344 + 6 6 -0.020120054 0.003508323 0.000319779 + 7 1 0.000099278 -0.000526150 -0.000448716 + 8 1 0.000236360 -0.000917060 0.000673001 + 9 1 0.000003491 0.001289152 -0.000189796 + 10 6 -0.008436346 -0.014926494 -0.000137595 + 11 1 0.000466125 0.000168975 -0.000158078 + 12 1 -0.003738664 0.000507146 -0.000047205 + 13 1 0.000543726 0.000186516 0.000139060 + 14 1 -0.000419002 -0.005788492 -0.000551213 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.136557728 RMS 0.044608411 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.199583255 RMS 0.038643808 + Search for a local minimum. + Step number 2 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -8.73D-02 DEPred=-1.04D-01 R= 8.42D-01 + SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 + Trust test= 8.42D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00237 0.01033 0.01063 0.01070 0.01422 + Eigenvalues --- 0.04062 0.04271 0.07394 0.07398 0.07452 + Eigenvalues --- 0.07505 0.13146 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16016 0.16024 0.24999 + Eigenvalues --- 0.25000 0.25000 0.27818 0.34298 0.34303 + Eigenvalues --- 0.34304 0.34380 0.34400 0.34445 0.34568 + Eigenvalues --- 0.34894 0.37948 0.72314 0.81277 0.93623 + Eigenvalues --- 1.788481000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-1.63664505D-01 EMin= 2.36824082D-03 + Quartic linear search produced a step of 0.43914. + Maximum step size ( 0.505) exceeded in Quadratic search. + -- Step size scaled by 0.753 + Iteration 1 RMS(Cart)= 0.14365241 RMS(Int)= 0.05074761 + Iteration 2 RMS(Cart)= 0.08205455 RMS(Int)= 0.02289573 + Iteration 3 RMS(Cart)= 0.05099780 RMS(Int)= 0.00402421 + Iteration 4 RMS(Cart)= 0.00384627 RMS(Int)= 0.00001406 + Iteration 5 RMS(Cart)= 0.00000884 RMS(Int)= 0.00001351 + Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001351 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.31303 0.07446 0.00266 0.06058 0.06324 2.37627 + R2 2.32947 0.09254 0.00083 0.07560 0.07643 2.40591 + R3 2.96650 -0.04577 0.02473 -0.08762 -0.06289 2.90361 + R4 2.80190 0.00892 0.00471 0.01613 0.02084 2.82274 + R5 2.40016 0.08887 0.02910 0.10404 0.13313 2.53330 + R6 2.80623 0.01209 0.00429 0.02143 0.02572 2.83195 + R7 2.01732 0.00564 0.00265 0.00983 0.01248 2.02980 + R8 2.06748 -0.00060 -0.00032 -0.00109 -0.00142 2.06606 + R9 2.06455 -0.00084 -0.00057 -0.00155 -0.00212 2.06243 + R10 2.06785 0.00012 0.00041 0.00029 0.00070 2.06855 + R11 2.06816 0.00002 -0.00006 0.00002 -0.00004 2.06812 + R12 2.06659 0.00060 -0.00001 0.00102 0.00101 2.06760 + R13 2.06807 -0.00001 -0.00006 -0.00004 -0.00010 2.06797 + A1 2.20062 -0.19958 -0.11645 -0.39835 -0.51480 1.68582 + A2 1.74085 -0.06261 0.00393 -0.13099 -0.12706 1.61379 + A3 2.09227 0.05442 0.00819 0.11213 0.12032 2.21260 + A4 2.45006 0.00819 -0.01212 0.01886 0.00674 2.45680 + A5 1.91310 -0.07087 0.03589 -0.15297 -0.11707 1.79603 + A6 2.03670 0.04960 -0.01314 0.10527 0.09214 2.12884 + A7 2.33335 0.02127 -0.02276 0.04770 0.02494 2.35829 + A8 2.46685 -0.00262 -0.00713 -0.00191 -0.00904 2.45781 + A9 1.93531 -0.00071 -0.00051 -0.00154 -0.00206 1.93325 + A10 1.92261 -0.00140 -0.00091 -0.00316 -0.00407 1.91855 + A11 1.93579 0.00235 0.00164 0.00517 0.00682 1.94261 + A12 1.89514 0.00033 0.00020 0.00054 0.00073 1.89587 + A13 1.88187 -0.00034 -0.00027 -0.00054 -0.00082 1.88105 + A14 1.89178 -0.00022 -0.00015 -0.00047 -0.00061 1.89118 + A15 1.93860 -0.00169 -0.00142 -0.00356 -0.00499 1.93361 + A16 1.93340 0.00602 0.00321 0.01389 0.01710 1.95050 + A17 1.93844 -0.00179 -0.00146 -0.00378 -0.00525 1.93319 + A18 1.88725 -0.00163 -0.00044 -0.00391 -0.00434 1.88291 + A19 1.87691 0.00046 0.00046 0.00064 0.00107 1.87798 + A20 1.88708 -0.00154 -0.00039 -0.00370 -0.00408 1.88300 + D1 -0.00070 -0.00043 -0.00026 -0.00130 -0.00157 -0.00227 + D2 -3.13966 -0.00049 -0.00027 -0.00138 -0.00165 -3.14131 + D3 0.00184 -0.00039 -0.00012 -0.00091 -0.00100 0.00084 + D4 3.13533 0.00005 -0.00006 -0.00004 -0.00012 3.13521 + D5 3.13985 -0.00024 -0.00003 -0.00064 -0.00065 3.13920 + D6 -0.00985 0.00021 0.00004 0.00023 0.00024 -0.00961 + D7 -1.20552 0.00037 0.00034 0.00069 0.00103 -1.20449 + D8 0.89283 -0.00060 -0.00035 -0.00170 -0.00203 0.89080 + D9 2.98730 -0.00028 -0.00006 -0.00101 -0.00107 2.98622 + D10 1.94015 0.00037 0.00025 0.00075 0.00099 1.94113 + D11 -2.24469 -0.00060 -0.00044 -0.00164 -0.00208 -2.24677 + D12 -0.15023 -0.00028 -0.00015 -0.00096 -0.00111 -0.15134 + D13 3.11319 0.00073 0.00046 0.00162 0.00205 3.11524 + D14 -0.01838 0.00012 0.00021 0.00047 0.00071 -0.01767 + D15 1.04752 -0.00092 -0.00090 -0.00211 -0.00302 1.04450 + D16 -3.13794 -0.00008 -0.00024 -0.00014 -0.00041 -3.13835 + D17 -1.04053 0.00080 0.00044 0.00194 0.00234 -1.03819 + D18 -2.10464 -0.00082 -0.00043 -0.00203 -0.00243 -2.10707 + D19 -0.00691 0.00002 0.00022 -0.00006 0.00018 -0.00673 + D20 2.09050 0.00091 0.00090 0.00202 0.00293 2.09343 + Item Value Threshold Converged? + Maximum Force 0.199583 0.000450 NO + RMS Force 0.038644 0.000300 NO + Maximum Displacement 1.492682 0.001800 NO + RMS Displacement 0.246597 0.001200 NO + Predicted change in Energy=-1.325014D-01 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.320379 0.244915 0.000713 + 2 6 0 0.145768 0.693823 0.000296 + 3 6 0 -0.463940 -0.716554 -0.001474 + 4 8 0 1.005364 -0.988649 0.002191 + 5 6 0 0.616683 -1.509876 -0.000352 + 6 6 0 -0.262366 2.130712 -0.001689 + 7 1 0 -0.015881 2.605029 0.952039 + 8 1 0 0.256486 2.663623 -0.800393 + 9 1 0 -1.340268 2.237742 -0.159447 + 10 6 0 -1.945696 -0.940521 0.005366 + 11 1 0 -2.411093 -0.487301 -0.875377 + 12 1 0 -2.194802 -2.005913 0.006240 + 13 1 0 -2.402397 -0.487819 0.890820 + 14 1 0 0.886438 -2.549425 0.017294 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.257469 0.000000 + 3 C 2.026875 1.536525 0.000000 + 4 O 1.273151 1.889344 1.494291 0.000000 + 5 C 1.890629 2.253453 1.340563 0.650198 0.000000 + 6 C 2.461974 1.493729 2.854392 3.367130 3.745211 + 7 H 2.874152 2.141180 3.484660 3.854825 4.270788 + 8 H 2.761121 2.129195 3.547236 3.813666 4.264728 + 9 H 3.328071 2.148839 3.085574 3.992207 4.230793 + 10 C 3.474553 2.654303 1.498602 2.951454 2.624878 + 11 H 3.902250 2.949474 2.146548 3.562816 3.313421 + 12 H 4.174057 3.573077 2.158330 3.357962 2.854915 + 13 H 3.897210 2.946600 2.146188 3.557152 3.309627 + 14 H 2.827881 3.326791 2.276684 1.565373 1.074123 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.093311 0.000000 + 8 H 1.091389 1.774439 0.000000 + 9 H 1.094630 1.767570 1.772515 0.000000 + 10 C 3.502302 4.146239 4.299849 3.239608 0.000000 + 11 H 3.497763 4.317290 4.129155 3.014147 1.094400 + 12 H 4.565745 5.186812 5.335169 4.332007 1.094128 + 13 H 3.497571 3.907034 4.456618 3.108032 1.094323 + 14 H 4.819106 5.315668 5.314256 5.282653 3.257253 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769241 0.000000 + 13 H 1.766218 1.769233 0.000000 + 14 H 3.990355 3.128828 3.978655 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.417854 -1.331879 0.001320 + 2 6 0 0.820579 -0.140644 0.000337 + 3 6 0 -0.612514 0.413554 -0.004038 + 4 8 0 -0.827065 -1.065247 0.000742 + 5 6 0 -1.363060 -0.697207 -0.002930 + 6 6 0 2.240446 0.323257 -0.000045 + 7 1 0 2.722644 0.096390 0.954600 + 8 1 0 2.794354 -0.175171 -0.797469 + 9 1 0 2.305556 1.404362 -0.158750 + 10 6 0 -0.894148 1.885445 0.000978 + 11 1 0 -0.458165 2.367328 -0.879601 + 12 1 0 -1.968451 2.092782 0.000100 + 13 1 0 -0.460895 2.360319 0.886601 + 14 1 0 -2.391313 -1.007311 0.013530 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.3424536 3.3251069 1.9285200 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 327.4514421854 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 327.4462709286 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611355. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -321.324464732 A.U. after 16 cycles + Convg = 0.4582D-08 -V/T = 1.9720 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5929639529D-01 E2= -0.4040687550D-01 + alpha-beta T2 = 0.3314934658D+00 E2= -0.2227371464D+00 + beta-beta T2 = 0.5929639529D-01 E2= -0.4040687550D-01 + E2(B2PLYPD) = -0.3035508974D+00 E(B2PLYPD) = -0.32162801562967D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320745. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.52D-03 Max=5.75D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.34D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.88D-04 Max=1.28D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.82D-04 Max=3.81D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.31D-04 Max=2.78D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=4.68D-05 Max=6.83D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.92D-05 Max=2.99D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=6.89D-06 Max=1.04D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=2.21D-06 Max=2.55D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=7.43D-07 Max=8.68D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=2.02D-07 Max=1.53D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=4.65D-08 Max=5.19D-07 + LinEq1: Iter= 12 NonCon= 1 RMS=1.95D-08 Max=1.92D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=5.38D-09 Max=6.33D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=1.26D-09 Max=1.09D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=4.10D-10 Max=4.33D-09 + LinEq1: Iter= 16 NonCon= 1 RMS=1.47D-10 Max=1.72D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=3.26D-11 Max=5.30D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.174979627 0.079925313 0.000395627 + 2 6 -0.142036978 -0.075918195 -0.000286569 + 3 6 -0.445966778 0.112579327 -0.000695606 + 4 8 5.345920050 6.338001123 0.030137462 + 5 6 -4.904813572 -6.343119773 -0.029157049 + 6 6 -0.006901236 -0.009625299 -0.000186682 + 7 1 0.001932130 -0.000681530 0.000400901 + 8 1 0.002009451 0.000402415 -0.000515349 + 9 1 0.001720560 -0.002370257 -0.000002546 + 10 6 -0.010494498 0.009470228 -0.000277351 + 11 1 -0.007008276 -0.001427195 -0.001816553 + 12 1 0.000608777 -0.001224866 -0.000053296 + 13 1 -0.006782009 -0.001558884 0.001756890 + 14 1 -0.003167249 -0.104452405 0.000300123 + ------------------------------------------------------------------- + Cartesian Forces: Max 6.343119773 RMS 1.781713551 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 18.416711937 RMS 4.330452960 + Search for a local minimum. + Step number 3 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 3 2 + DE= 2.62D+00 DEPred=-1.33D-01 R=-1.98D+01 + Trust test=-1.98D+01 RLast= 5.93D-01 DXMaxT set to 2.52D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00237 0.01033 0.01070 0.01097 0.01370 + Eigenvalues --- 0.04062 0.04271 0.07303 0.07424 0.07436 + Eigenvalues --- 0.07528 0.15829 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16019 0.17124 0.24999 + Eigenvalues --- 0.25000 0.27567 0.34298 0.34303 0.34304 + Eigenvalues --- 0.34380 0.34399 0.34445 0.34521 0.34889 + Eigenvalues --- 0.37939 0.56739 0.74597 0.87491 1.32634 + Eigenvalues --- 88.516111000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-3.93183626D+00 EMin= 2.36822993D-03 + Quartic linear search produced a step of -0.73802. + Maximum step size ( 0.252) exceeded in Quadratic search. + -- Step size scaled by 0.274 + Iteration 1 RMS(Cart)= 0.16120023 RMS(Int)= 0.01537469 + Iteration 2 RMS(Cart)= 0.02446528 RMS(Int)= 0.00023977 + Iteration 3 RMS(Cart)= 0.00048542 RMS(Int)= 0.00000632 + Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000631 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.37627 2.86596 -0.04667 0.06231 0.01564 2.39191 + R2 2.40591 -7.46362 -0.05641 0.00323 -0.05318 2.35273 + R3 2.90361 7.94399 0.04641 0.01073 0.05714 2.96076 + R4 2.82274 -0.01147 -0.01538 0.01112 -0.00426 2.81848 + R5 2.53330 -0.14077 -0.09826 0.06553 -0.03273 2.50057 + R6 2.83195 0.02262 -0.01898 0.01478 -0.00420 2.82775 + R7 2.02980 0.10030 -0.00921 0.00754 -0.00167 2.02812 + R8 2.06606 0.00049 0.00105 -0.00076 0.00029 2.06635 + R9 2.06243 0.00153 0.00157 -0.00109 0.00048 2.06291 + R10 2.06855 -0.00192 -0.00052 0.00024 -0.00028 2.06827 + R11 2.06812 0.00385 0.00003 0.00003 0.00006 2.06818 + R12 2.06760 0.00106 -0.00075 0.00067 -0.00008 2.06753 + R13 2.06797 0.00361 0.00007 -0.00001 0.00007 2.06804 + A1 1.68582 8.68893 0.37993 -0.21341 0.16652 1.85234 + A2 1.61379 18.41671 0.09377 0.06239 0.15616 1.76995 + A3 2.21260 -9.20146 -0.08880 0.00104 -0.08776 2.12483 + A4 2.45680 -9.21530 -0.00497 -0.06343 -0.06840 2.38840 + A5 1.79603 13.72504 0.08640 0.01895 0.10535 1.90138 + A6 2.12884 -6.86702 -0.06800 0.01001 -0.05799 2.07085 + A7 2.35829 -6.85809 -0.01841 -0.02895 -0.04736 2.31093 + A8 2.45781 -0.05941 0.00667 -0.00397 0.00270 2.46052 + A9 1.93325 -0.00161 0.00152 -0.00115 0.00037 1.93362 + A10 1.91855 -0.00040 0.00300 -0.00228 0.00073 1.91927 + A11 1.94261 -0.00232 -0.00503 0.00376 -0.00128 1.94133 + A12 1.89587 0.00020 -0.00054 0.00038 -0.00016 1.89571 + A13 1.88105 0.00242 0.00060 -0.00040 0.00020 1.88126 + A14 1.89118 0.00188 0.00045 -0.00031 0.00014 1.89131 + A15 1.93361 0.00829 0.00368 -0.00264 0.00105 1.93466 + A16 1.95050 -0.00525 -0.01262 0.00970 -0.00292 1.94758 + A17 1.93319 0.00810 0.00388 -0.00279 0.00109 1.93428 + A18 1.88291 -0.00328 0.00320 -0.00259 0.00061 1.88352 + A19 1.87798 -0.00521 -0.00079 0.00044 -0.00033 1.87765 + A20 1.88300 -0.00322 0.00301 -0.00244 0.00057 1.88357 + D1 -0.00227 -0.05590 0.00116 -0.00137 -0.00021 -0.00248 + D2 -3.14131 -0.03511 0.00122 -0.00125 -0.00003 -3.14134 + D3 0.00084 0.01033 0.00074 -0.00052 0.00021 0.00105 + D4 3.13521 -0.01991 0.00009 -0.00022 -0.00011 3.13510 + D5 3.13920 -0.00177 0.00048 -0.00042 0.00005 3.13925 + D6 -0.00961 -0.03201 -0.00017 -0.00011 -0.00028 -0.00989 + D7 -1.20449 0.00839 -0.00076 0.00063 -0.00012 -1.20461 + D8 0.89080 0.00735 0.00150 -0.00111 0.00039 0.89119 + D9 2.98622 0.00795 0.00079 -0.00058 0.00022 2.98644 + D10 1.94113 -0.00742 -0.00073 0.00049 -0.00024 1.94090 + D11 -2.24677 -0.00846 0.00153 -0.00125 0.00028 -2.24649 + D12 -0.15134 -0.00785 0.00082 -0.00072 0.00010 -0.15124 + D13 3.11524 -0.00567 -0.00151 0.00113 -0.00037 3.11487 + D14 -0.01767 0.00810 -0.00053 0.00045 -0.00008 -0.01775 + D15 1.04450 -0.02715 0.00223 -0.00189 0.00034 1.04484 + D16 -3.13835 -0.02918 0.00030 -0.00044 -0.00014 -3.13848 + D17 -1.03819 -0.03126 -0.00173 0.00108 -0.00063 -1.03882 + D18 -2.10707 0.03116 0.00180 -0.00113 0.00065 -2.10643 + D19 -0.00673 0.02913 -0.00013 0.00031 0.00017 -0.00656 + D20 2.09343 0.02706 -0.00216 0.00183 -0.00033 2.09310 + Item Value Threshold Converged? + Maximum Force ******** 0.000450 NO + RMS Force 4.330453 0.000300 NO + Maximum Displacement 0.922944 0.001800 NO + RMS Displacement 0.178496 0.001200 NO + Predicted change in Energy=-2.737908D+00 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.412692 0.402286 0.000960 + 2 6 0 0.176462 0.674034 0.000375 + 3 6 0 -0.456005 -0.759400 -0.001732 + 4 8 0 1.493765 -0.840080 0.002558 + 5 6 0 0.515694 -1.657605 -0.000742 + 6 6 0 -0.317631 2.081288 -0.001828 + 7 1 0 -0.100962 2.570167 0.951962 + 8 1 0 0.167428 2.645412 -0.800682 + 9 1 0 -1.399938 2.121087 -0.159689 + 10 6 0 -1.947024 -0.885740 0.005572 + 11 1 0 -2.383087 -0.403649 -0.874896 + 12 1 0 -2.262236 -1.933437 0.006428 + 13 1 0 -2.373906 -0.404945 0.891138 + 14 1 0 0.669423 -2.719630 0.016805 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.265745 0.000000 + 3 C 2.200352 1.566764 0.000000 + 4 O 1.245010 2.006946 1.951443 0.000000 + 5 C 2.246722 2.356187 1.323243 1.274747 0.000000 + 6 C 2.411031 1.491475 2.844056 3.437378 3.830634 + 7 H 2.809851 2.139581 3.481610 3.882565 4.377438 + 8 H 2.687922 2.127935 3.552426 3.814842 4.390575 + 9 H 3.300147 2.145838 3.035319 4.143471 4.239507 + 10 C 3.598156 2.634790 1.496380 3.441094 2.580852 + 11 H 3.978013 2.911836 2.145371 3.998797 3.277115 + 12 H 4.354392 3.570180 2.154275 3.911904 2.791601 + 13 H 3.972702 2.908957 2.145040 3.992217 3.273285 + 14 H 3.209215 3.429319 2.260406 2.052425 1.073237 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.093464 0.000000 + 8 H 1.091643 1.774671 0.000000 + 9 H 1.094483 1.767704 1.772688 0.000000 + 10 C 3.385002 4.030744 4.194042 3.060658 0.000000 + 11 H 3.347129 4.170022 3.975852 2.802213 1.094434 + 12 H 4.460894 5.084052 5.246003 4.148531 1.094087 + 13 H 3.347687 3.744498 4.315704 2.904081 1.094358 + 14 H 4.901371 5.426782 5.450133 5.267442 3.195164 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769629 0.000000 + 13 H 1.766058 1.769595 0.000000 + 14 H 3.934046 3.035265 3.922254 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.490439 -1.379597 0.001501 + 2 6 0 0.774779 -0.146204 0.000257 + 3 6 0 -0.652126 0.500844 -0.004367 + 4 8 0 -0.752690 -1.447998 0.001445 + 5 6 0 -1.560194 -0.461645 -0.003808 + 6 6 0 2.187001 0.333513 -0.000409 + 7 1 0 2.672330 0.112684 0.954239 + 8 1 0 2.747248 -0.157953 -0.798074 + 9 1 0 2.238052 1.415223 -0.159122 + 10 6 0 -0.763265 1.993080 0.001512 + 11 1 0 -0.275540 2.423454 -0.878652 + 12 1 0 -1.807693 2.318959 0.000652 + 13 1 0 -0.279362 2.415791 0.887385 + 14 1 0 -2.623754 -0.604522 0.012396 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6848736 3.3316682 1.7887990 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 298.7336035224 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 298.7284422793 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611348. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.927795688 A.U. after 15 cycles + Convg = 0.6354D-08 -V/T = 2.0044 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6691240610D-01 E2= -0.4314101698D-01 + alpha-beta T2 = 0.3668853951D+00 E2= -0.2374903778D+00 + beta-beta T2 = 0.6691240610D-01 E2= -0.4314101698D-01 + E2(B2PLYPD) = -0.3237724117D+00 E(B2PLYPD) = -0.32425156809947D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320738. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.28D-03 Max=4.48D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.03D-03 Max=1.55D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=5.05D-04 Max=1.57D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.51D-04 Max=5.84D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=6.75D-05 Max=1.06D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=3.34D-05 Max=3.85D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=7.79D-06 Max=9.44D-05 + LinEq1: Iter= 7 NonCon= 1 RMS=1.74D-06 Max=2.02D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=9.85D-07 Max=2.63D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=3.83D-07 Max=3.43D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=1.76D-07 Max=3.18D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=4.87D-08 Max=4.92D-07 + LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=3.88D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=6.87D-09 Max=6.98D-08 + LinEq1: Iter= 14 NonCon= 1 RMS=2.44D-09 Max=4.15D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=8.27D-10 Max=7.44D-09 + LinEq1: Iter= 16 NonCon= 1 RMS=2.70D-10 Max=3.40D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=5.45D-11 Max=5.22D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.028824307 0.089491274 -0.000394247 + 2 6 -0.072859686 -0.055438249 -0.000821917 + 3 6 -0.107166218 0.075095657 0.000605249 + 4 8 0.220195501 -0.120308454 0.000473881 + 5 6 -0.054679745 0.021504408 0.000869410 + 6 6 -0.012549451 -0.003805652 0.000352037 + 7 1 0.000478628 0.000208221 0.000056159 + 8 1 0.000746985 0.000543339 -0.000011563 + 9 1 0.000825071 0.000020748 -0.000225119 + 10 6 -0.001869637 -0.005928888 -0.000231697 + 11 1 -0.001581094 -0.000178192 -0.000232042 + 12 1 -0.001282033 -0.000121410 -0.000053072 + 13 1 -0.001477966 -0.000239747 0.000205912 + 14 1 0.002395338 -0.000843056 -0.000592991 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.220195501 RMS 0.049034993 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.498526366 RMS 0.101844152 + Search for a local minimum. + Step number 4 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 3 2 4 + DE= -1.34D-03 DEPred=-2.74D+00 R= 4.91D-04 + Trust test= 4.91D-04 RLast= 3.83D-01 DXMaxT set to 1.26D-01 + Use linear search instead of GDIIS. + Linear search step of 0.168 exceeds DXMaxT= 0.126 but not scaled. + Quartic linear search produced a step of -0.43731. + Iteration 1 RMS(Cart)= 0.04038083 RMS(Int)= 0.00352499 + Iteration 2 RMS(Cart)= 0.00337453 RMS(Int)= 0.00000307 + Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000108 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.39191 0.24983 -0.03449 0.00000 -0.03449 2.35742 + R2 2.35273 0.13439 -0.01017 0.00000 -0.01017 2.34256 + R3 2.96076 -0.01482 0.00251 0.00000 0.00251 2.96327 + R4 2.81848 0.00061 -0.00725 0.00000 -0.00725 2.81123 + R5 2.50057 -0.05242 -0.04391 0.00000 -0.04391 2.45666 + R6 2.82775 0.00674 -0.00941 0.00000 -0.00941 2.81834 + R7 2.02812 0.00117 -0.00473 0.00000 -0.00473 2.02340 + R8 2.06635 0.00024 0.00049 0.00000 0.00049 2.06684 + R9 2.06291 0.00062 0.00072 0.00000 0.00072 2.06362 + R10 2.06827 -0.00078 -0.00018 0.00000 -0.00018 2.06809 + R11 2.06818 0.00074 -0.00001 0.00000 -0.00001 2.06817 + R12 2.06753 0.00048 -0.00041 0.00000 -0.00041 2.06712 + R13 2.06804 0.00064 0.00001 0.00000 0.00001 2.06805 + A1 1.85234 0.49853 0.15230 0.00000 0.15230 2.00464 + A2 1.76995 0.37959 -0.01273 0.00000 -0.01273 1.75723 + A3 2.12483 -0.17481 -0.01424 0.00000 -0.01424 2.11059 + A4 2.38840 -0.20477 0.02696 0.00000 0.02696 2.41536 + A5 1.90138 0.02504 0.00513 0.00000 0.00513 1.90650 + A6 2.07085 -0.00383 -0.01493 0.00000 -0.01493 2.05591 + A7 2.31093 -0.02121 0.00980 0.00000 0.00980 2.32073 + A8 2.46052 0.00458 0.00277 0.00000 0.00277 2.46329 + A9 1.93362 -0.00016 0.00074 0.00000 0.00074 1.93436 + A10 1.91927 -0.00006 0.00146 0.00000 0.00146 1.92073 + A11 1.94133 0.00026 -0.00242 0.00000 -0.00242 1.93891 + A12 1.89571 -0.00040 -0.00025 0.00000 -0.00025 1.89546 + A13 1.88126 0.00029 0.00027 0.00000 0.00027 1.88153 + A14 1.89131 0.00007 0.00021 0.00000 0.00021 1.89152 + A15 1.93466 0.00150 0.00172 0.00000 0.00172 1.93639 + A16 1.94758 0.00098 -0.00620 0.00000 -0.00620 1.94137 + A17 1.93428 0.00140 0.00182 0.00000 0.00182 1.93610 + A18 1.88352 -0.00143 0.00163 0.00000 0.00163 1.88515 + A19 1.87765 -0.00129 -0.00032 0.00000 -0.00032 1.87733 + A20 1.88357 -0.00137 0.00154 0.00000 0.00154 1.88510 + D1 -0.00248 -0.00058 0.00078 0.00000 0.00078 -0.00170 + D2 -3.14134 -0.00005 0.00074 0.00000 0.00074 -3.14061 + D3 0.00105 0.00029 0.00034 0.00000 0.00035 0.00140 + D4 3.13510 0.00038 0.00010 0.00000 0.00010 3.13519 + D5 3.13925 -0.00001 0.00026 0.00000 0.00027 3.13952 + D6 -0.00989 0.00008 0.00002 0.00000 0.00002 -0.00987 + D7 -1.20461 0.00037 -0.00040 0.00000 -0.00040 -1.20501 + D8 0.89119 -0.00028 0.00072 0.00000 0.00072 0.89191 + D9 2.98644 -0.00006 0.00037 0.00000 0.00037 2.98682 + D10 1.94090 -0.00002 -0.00033 0.00000 -0.00033 1.94057 + D11 -2.24649 -0.00066 0.00079 0.00000 0.00079 -2.24571 + D12 -0.15124 -0.00044 0.00044 0.00000 0.00044 -0.15079 + D13 3.11487 0.00049 -0.00073 0.00000 -0.00073 3.11414 + D14 -0.01775 0.00023 -0.00028 0.00000 -0.00028 -0.01803 + D15 1.04484 -0.00009 0.00117 0.00000 0.00117 1.04601 + D16 -3.13848 -0.00023 0.00024 0.00000 0.00024 -3.13825 + D17 -1.03882 -0.00036 -0.00075 0.00000 -0.00075 -1.03957 + D18 -2.10643 0.00030 0.00078 0.00000 0.00078 -2.10565 + D19 -0.00656 0.00016 -0.00015 0.00000 -0.00015 -0.00671 + D20 2.09310 0.00003 -0.00114 0.00000 -0.00113 2.09196 + Item Value Threshold Converged? + Maximum Force 0.498526 0.000450 NO + RMS Force 0.101844 0.000300 NO + Maximum Displacement 0.260179 0.001800 NO + RMS Displacement 0.040746 0.001200 NO + Predicted change in Energy=-3.858420D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.368594 0.395108 0.000919 + 2 6 0 0.151220 0.667572 0.000381 + 3 6 0 -0.468961 -0.772667 -0.001822 + 4 8 0 1.631446 -0.816333 0.001545 + 5 6 0 0.489016 -1.651473 -0.000493 + 6 6 0 -0.316195 2.079870 -0.001661 + 7 1 0 -0.091396 2.565333 0.952292 + 8 1 0 0.177808 2.636570 -0.800761 + 9 1 0 -1.397686 2.136540 -0.159286 + 10 6 0 -1.955748 -0.889649 0.005412 + 11 1 0 -2.390521 -0.406497 -0.875107 + 12 1 0 -2.270700 -1.937197 0.006520 + 13 1 0 -2.381542 -0.407405 0.890723 + 14 1 0 0.649340 -2.709984 0.017565 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.247492 0.000000 + 3 C 2.177226 1.568094 0.000000 + 4 O 1.239628 2.095958 2.100863 0.000000 + 5 C 2.227589 2.343518 1.300008 1.415136 0.000000 + 6 C 2.382634 1.487638 2.856625 3.490172 3.817236 + 7 H 2.783264 2.136936 3.492153 3.912514 4.361895 + 8 H 2.661732 2.125909 3.560830 3.831357 4.373168 + 9 H 3.272699 2.140671 3.057910 4.233316 4.234844 + 10 C 3.563968 2.619977 1.491400 3.587945 2.560719 + 11 H 3.942199 2.894918 2.142218 4.136750 3.256785 + 12 H 4.322515 3.556761 2.145335 4.059938 2.774476 + 13 H 3.936914 2.891914 2.141966 4.130609 3.253010 + 14 H 3.187350 3.414133 2.237000 2.133238 1.070736 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.093725 0.000000 + 8 H 1.092023 1.775032 0.000000 + 9 H 1.094385 1.768010 1.773048 0.000000 + 10 C 3.392083 4.038476 4.199547 3.081620 0.000000 + 11 H 3.353768 4.178174 3.982725 2.822262 1.094429 + 12 H 4.467323 5.090837 5.250355 4.169530 1.093870 + 13 H 3.353885 3.753096 4.321709 2.922696 1.094365 + 14 H 4.886239 5.408454 5.429332 5.264066 3.178090 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.770498 0.000000 + 13 H 1.765853 1.770414 0.000000 + 14 H 3.917100 3.020588 3.905191 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.441405 -1.343387 0.001599 + 2 6 0 0.764137 -0.138365 0.000304 + 3 6 0 -0.649131 0.541025 -0.004359 + 4 8 0 -0.779896 -1.555758 0.000874 + 5 6 0 -1.566922 -0.379670 -0.003306 + 6 6 0 2.194611 0.270060 -0.000312 + 7 1 0 2.669115 0.026241 0.954483 + 8 1 0 2.731356 -0.247386 -0.798227 + 9 1 0 2.296298 1.348116 -0.158853 + 10 6 0 -0.704343 2.031392 0.001360 + 11 1 0 -0.202450 2.444893 -0.878922 + 12 1 0 -1.737924 2.389528 0.000803 + 13 1 0 -0.205979 2.437672 0.886913 + 14 1 0 -2.631195 -0.495929 0.013508 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.5553409 3.3455350 1.7615664 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 295.9483482509 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 295.9431944511 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611348. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.953789212 A.U. after 13 cycles + Convg = 0.8891D-08 -V/T = 2.0051 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6774783547D-01 E2= -0.4327759121D-01 + alpha-beta T2 = 0.3727277415D+00 E2= -0.2390142138D+00 + beta-beta T2 = 0.6774783547D-01 E2= -0.4327759121D-01 + E2(B2PLYPD) = -0.3255693962D+00 E(B2PLYPD) = -0.32427935860842D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320738. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.54D-03 Max=6.01D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=1.96D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=5.61D-04 Max=1.69D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.82D-04 Max=7.11D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=8.93D-05 Max=1.37D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=4.31D-05 Max=5.02D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=9.81D-06 Max=1.03D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-06 Max=4.28D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-06 Max=2.41D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=4.77D-07 Max=1.16D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=1.83D-07 Max=1.53D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=8.10D-08 Max=2.01D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=4.09D-08 Max=6.02D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.31D-08 Max=2.14D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=3.72D-09 Max=5.72D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.34D-09 Max=1.23D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=3.41D-10 Max=4.40D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=6.34D-11 Max=8.24D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.068374014 0.112816535 -0.000551336 + 2 6 -0.064543536 -0.068185758 -0.000801721 + 3 6 -0.084967502 0.083494023 0.000793252 + 4 8 0.058164669 -0.138856815 0.000299625 + 5 6 0.043574957 0.024776731 0.000827336 + 6 6 -0.015202531 -0.000873773 0.000369740 + 7 1 0.000315894 -0.000130065 -0.000197026 + 8 1 0.000557663 -0.000100282 0.000320937 + 9 1 0.000530141 0.000459027 -0.000227908 + 10 6 -0.003955711 -0.010820964 -0.000185945 + 11 1 -0.000443459 -0.000023179 -0.000160738 + 12 1 -0.002481102 0.000117388 -0.000050307 + 13 1 -0.000354520 -0.000048980 0.000137165 + 14 1 0.000431024 -0.002623889 -0.000573074 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.138856815 RMS 0.039631542 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.148035544 RMS 0.034812898 + Search for a local minimum. + Step number 5 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 3 2 4 5 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00237 0.01033 0.01070 0.01089 0.01404 + Eigenvalues --- 0.04062 0.04271 0.07353 0.07413 0.07440 + Eigenvalues --- 0.07514 0.15969 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16028 0.21611 0.24999 + Eigenvalues --- 0.25237 0.28016 0.34298 0.34303 0.34304 + Eigenvalues --- 0.34381 0.34400 0.34444 0.34476 0.34875 + Eigenvalues --- 0.37928 0.64197 0.76939 0.92390 3.65967 + Eigenvalues --- 18.571711000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-7.65702609D-02 EMin= 2.36826155D-03 + Quartic linear search produced a step of -0.00116. + Maximum step size ( 0.126) exceeded in Quadratic search. + -- Step size scaled by 0.285 + Iteration 1 RMS(Cart)= 0.02748548 RMS(Int)= 0.00028487 + Iteration 2 RMS(Cart)= 0.00058788 RMS(Int)= 0.00000298 + Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000298 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.35742 0.12917 0.00004 0.04020 0.04024 2.39766 + R2 2.34256 0.14804 0.00001 0.04375 0.04376 2.38632 + R3 2.96327 -0.06808 0.00000 -0.02883 -0.02884 2.93443 + R4 2.81123 0.00372 0.00001 0.00660 0.00661 2.81784 + R5 2.45666 0.01745 0.00005 0.03250 0.03255 2.48921 + R6 2.81834 0.00806 0.00001 0.00917 0.00918 2.82752 + R7 2.02340 0.00265 0.00001 0.00402 0.00402 2.02742 + R8 2.06684 -0.00016 0.00000 -0.00040 -0.00040 2.06644 + R9 2.06362 -0.00003 0.00000 -0.00052 -0.00053 2.06310 + R10 2.06809 -0.00047 0.00000 0.00004 0.00004 2.06813 + R11 2.06817 0.00030 0.00000 0.00014 0.00014 2.06831 + R12 2.06712 0.00060 0.00000 0.00040 0.00040 2.06752 + R13 2.06805 0.00023 0.00000 0.00010 0.00010 2.06815 + A1 2.00464 0.06418 -0.00018 -0.04652 -0.04670 1.95795 + A2 1.75723 0.05805 0.00001 0.05571 0.05573 1.81295 + A3 2.11059 -0.01136 0.00002 -0.00429 -0.00427 2.10632 + A4 2.41536 -0.04669 -0.00003 -0.05142 -0.05145 2.36391 + A5 1.90650 -0.08363 -0.00001 -0.03539 -0.03540 1.87111 + A6 2.05591 0.05404 0.00002 0.03208 0.03209 2.08801 + A7 2.32073 0.02959 -0.00001 0.00332 0.00331 2.32404 + A8 2.46329 0.00008 0.00000 -0.00638 -0.00638 2.45690 + A9 1.93436 -0.00037 0.00000 -0.00091 -0.00091 1.93345 + A10 1.92073 -0.00063 0.00000 -0.00156 -0.00156 1.91917 + A11 1.93891 0.00102 0.00000 0.00268 0.00268 1.94159 + A12 1.89546 -0.00010 0.00000 -0.00022 -0.00022 1.89524 + A13 1.88153 0.00008 0.00000 0.00003 0.00003 1.88155 + A14 1.89152 0.00000 0.00000 -0.00002 -0.00002 1.89149 + A15 1.93639 -0.00020 0.00000 -0.00150 -0.00151 1.93488 + A16 1.94137 0.00348 0.00001 0.00671 0.00671 1.94809 + A17 1.93610 -0.00029 0.00000 -0.00164 -0.00164 1.93446 + A18 1.88515 -0.00146 0.00000 -0.00186 -0.00186 1.88329 + A19 1.87733 -0.00032 0.00000 -0.00021 -0.00021 1.87712 + A20 1.88510 -0.00139 0.00000 -0.00174 -0.00174 1.88336 + D1 -0.00170 -0.00029 0.00000 -0.00068 -0.00067 -0.00238 + D2 -3.14061 -0.00018 0.00000 -0.00067 -0.00067 -3.14128 + D3 0.00140 -0.00016 0.00000 -0.00028 -0.00027 0.00113 + D4 3.13519 0.00027 0.00000 0.00052 0.00052 3.13571 + D5 3.13952 -0.00015 0.00000 -0.00010 -0.00009 3.13942 + D6 -0.00987 0.00028 0.00000 0.00070 0.00069 -0.00918 + D7 -1.20501 0.00028 0.00000 0.00059 0.00059 -1.20441 + D8 0.89191 -0.00049 0.00000 -0.00128 -0.00128 0.89063 + D9 2.98682 -0.00024 0.00000 -0.00060 -0.00061 2.98621 + D10 1.94057 0.00019 0.00000 0.00034 0.00034 1.94091 + D11 -2.24571 -0.00057 0.00000 -0.00154 -0.00154 -2.24724 + D12 -0.15079 -0.00033 0.00000 -0.00086 -0.00086 -0.15166 + D13 3.11414 0.00065 0.00000 0.00167 0.00166 3.11580 + D14 -0.01803 0.00013 0.00000 0.00058 0.00059 -0.01744 + D15 1.04601 -0.00037 0.00000 -0.00165 -0.00166 1.04435 + D16 -3.13825 -0.00002 0.00000 -0.00052 -0.00053 -3.13877 + D17 -1.03957 0.00035 0.00000 0.00067 0.00066 -1.03891 + D18 -2.10565 -0.00039 0.00000 -0.00078 -0.00078 -2.10642 + D19 -0.00671 -0.00004 0.00000 0.00035 0.00035 -0.00636 + D20 2.09196 0.00033 0.00000 0.00154 0.00154 2.09350 + Item Value Threshold Converged? + Maximum Force 0.148036 0.000450 NO + RMS Force 0.034813 0.000300 NO + Maximum Displacement 0.099591 0.001800 NO + RMS Displacement 0.027477 0.001200 NO + Predicted change in Energy=-1.933128D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.421295 0.409473 0.000648 + 2 6 0 0.176280 0.653931 0.000403 + 3 6 0 -0.479560 -0.753606 -0.001338 + 4 8 0 1.663836 -0.829803 0.002227 + 5 6 0 0.496408 -1.638243 -0.000451 + 6 6 0 -0.323304 2.058887 -0.001777 + 7 1 0 -0.108068 2.548627 0.951954 + 8 1 0 0.159820 2.624989 -0.800542 + 9 1 0 -1.405686 2.094655 -0.159566 + 10 6 0 -1.970875 -0.874946 0.005585 + 11 1 0 -2.405359 -0.391227 -0.874858 + 12 1 0 -2.290128 -1.921414 0.006329 + 13 1 0 -2.396588 -0.392593 0.890940 + 14 1 0 0.656605 -2.698942 0.016671 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.268788 0.000000 + 3 C 2.228454 1.552833 0.000000 + 4 O 1.262787 2.101021 2.144753 0.000000 + 5 C 2.246899 2.314421 1.317231 1.420025 0.000000 + 6 C 2.400875 1.491137 2.816830 3.506176 3.786911 + 7 H 2.796411 2.139200 3.457097 3.931337 4.336167 + 8 H 2.672403 2.127641 3.530219 3.852544 4.350699 + 9 H 3.295046 2.145668 2.999223 4.242711 4.192589 + 10 C 3.627200 2.635862 1.496259 3.634993 2.582662 + 11 H 4.006359 2.919469 2.145473 4.185687 3.277176 + 12 H 4.382663 3.565896 2.154528 4.101886 2.800896 + 13 H 4.001520 2.916834 2.145107 4.179474 3.273476 + 14 H 3.201133 3.387142 2.252893 2.123301 1.072865 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.093515 0.000000 + 8 H 1.091745 1.774496 0.000000 + 9 H 1.094407 1.767874 1.772826 0.000000 + 10 C 3.364806 4.010801 4.176033 3.027416 0.000000 + 11 H 3.331708 4.154219 3.960205 2.773193 1.094504 + 12 H 4.439736 5.063286 5.227148 4.115650 1.094084 + 13 H 3.332447 3.727174 4.301411 2.876083 1.094417 + 14 H 4.857726 5.384836 5.409148 5.221367 3.198552 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769531 0.000000 + 13 H 1.765820 1.769509 0.000000 + 14 H 3.936495 3.047604 3.924993 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.334964 -1.419343 0.001264 + 2 6 0 0.733424 -0.214748 0.000280 + 3 6 0 -0.580889 0.612206 -0.004040 + 4 8 0 -0.924930 -1.504767 0.001288 + 5 6 0 -1.580792 -0.245286 -0.003562 + 6 6 0 2.189888 0.104946 -0.000333 + 7 1 0 2.647571 -0.168934 0.954283 + 8 1 0 2.692068 -0.446107 -0.797868 + 9 1 0 2.361138 1.174160 -0.159016 + 10 6 0 -0.514510 2.106982 0.001408 + 11 1 0 0.020964 2.476544 -0.878723 + 12 1 0 -1.512755 2.554781 0.000382 + 13 1 0 0.016205 2.469858 0.887077 + 14 1 0 -2.653224 -0.271362 0.012188 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.4645281 3.3745791 1.7467841 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 294.2108795711 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 294.2057148044 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611348. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.970571827 A.U. after 13 cycles + Convg = 0.5278D-08 -V/T = 2.0059 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6875030527D-01 E2= -0.4346961135D-01 + alpha-beta T2 = 0.3784922357D+00 E2= -0.2402955298D+00 + beta-beta T2 = 0.6875030527D-01 E2= -0.4346961135D-01 + E2(B2PLYPD) = -0.3272347525D+00 E(B2PLYPD) = -0.32429780657961D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320738. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.58D-03 Max=6.31D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-03 Max=2.08D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=5.93D-04 Max=1.78D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.00D-04 Max=7.75D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=9.83D-05 Max=1.49D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=4.78D-05 Max=5.54D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.10D-05 Max=1.01D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=4.76D-06 Max=7.64D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=2.23D-06 Max=6.03D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=7.86D-07 Max=8.95D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=3.67D-07 Max=7.24D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.13D-07 Max=1.03D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=5.79D-08 Max=1.02D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=1.52D-08 Max=2.53D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=3.97D-09 Max=5.75D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.38D-09 Max=1.17D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=3.74D-10 Max=4.86D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=7.16D-11 Max=8.99D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.035619352 0.084648160 -0.000500124 + 2 6 -0.047086890 -0.058582652 -0.000781117 + 3 6 -0.050918409 0.070229305 0.000753953 + 4 8 0.037535212 -0.116781397 0.000147993 + 5 6 0.038202467 0.031434904 0.000949836 + 6 6 -0.011869189 -0.001943469 0.000341934 + 7 1 0.000319536 0.000221492 -0.000095038 + 8 1 0.000517748 0.000477881 0.000256055 + 9 1 0.000714501 -0.000152623 -0.000258093 + 10 6 -0.000808353 -0.008111037 -0.000189687 + 11 1 -0.000241291 0.000049988 -0.000117113 + 12 1 -0.000965382 0.000274927 -0.000048494 + 13 1 -0.000183790 0.000019495 0.000102209 + 14 1 -0.000835513 -0.001784973 -0.000562315 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.116781397 RMS 0.030598247 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.121812415 RMS 0.027166961 + Search for a local minimum. + Step number 6 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 3 2 4 5 + 6 + DE= -1.84D-02 DEPred=-1.93D-02 R= 9.54D-01 + SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.1213D-01 3.7877D-01 + Trust test= 9.54D-01 RLast= 1.26D-01 DXMaxT set to 2.12D-01 + Use linear search instead of GDIIS. + Linear search step of 0.253 exceeds DXMaxT= 0.212 but not scaled. + Quartic linear search produced a step of 2.00000. + Iteration 1 RMS(Cart)= 0.05488547 RMS(Int)= 0.00113224 + Iteration 2 RMS(Cart)= 0.00235458 RMS(Int)= 0.00001706 + Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001703 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.39766 0.07797 0.08049 0.00000 0.08049 2.47815 + R2 2.38632 0.12181 0.08753 0.00000 0.08753 2.47385 + R3 2.93443 -0.07684 -0.05768 0.00000 -0.05768 2.87675 + R4 2.81784 0.00215 0.01322 0.00000 0.01322 2.83107 + R5 2.48921 0.00778 0.06509 0.00000 0.06509 2.55430 + R6 2.82752 0.00281 0.01836 0.00000 0.01836 2.84588 + R7 2.02742 0.00163 0.00805 0.00000 0.00805 2.03547 + R8 2.06644 0.00008 -0.00080 0.00000 -0.00080 2.06565 + R9 2.06310 0.00029 -0.00105 0.00000 -0.00105 2.06205 + R10 2.06813 -0.00067 0.00008 0.00000 0.00008 2.06821 + R11 2.06831 0.00021 0.00028 0.00000 0.00028 2.06859 + R12 2.06752 0.00002 0.00081 0.00000 0.00081 2.06832 + R13 2.06815 0.00016 0.00020 0.00000 0.00020 2.06835 + A1 1.95795 0.03438 -0.09339 0.00000 -0.09339 1.86456 + A2 1.81295 0.00464 0.11145 0.00000 0.11145 1.92440 + A3 2.10632 0.01204 -0.00854 0.00000 -0.00854 2.09778 + A4 2.36391 -0.01668 -0.10291 0.00000 -0.10291 2.26100 + A5 1.87111 -0.08321 -0.07079 0.00000 -0.07079 1.80032 + A6 2.08801 0.05146 0.06419 0.00000 0.06419 2.15219 + A7 2.32404 0.03176 0.00662 0.00000 0.00662 2.33066 + A8 2.45690 -0.00218 -0.01277 0.00000 -0.01277 2.44414 + A9 1.93345 0.00006 -0.00182 0.00000 -0.00183 1.93162 + A10 1.91917 0.00018 -0.00313 0.00000 -0.00313 1.91604 + A11 1.94159 -0.00012 0.00537 0.00000 0.00537 1.94697 + A12 1.89524 -0.00050 -0.00044 0.00000 -0.00045 1.89480 + A13 1.88155 0.00028 0.00005 0.00000 0.00005 1.88160 + A14 1.89149 0.00008 -0.00004 0.00000 -0.00004 1.89145 + A15 1.93488 -0.00006 -0.00301 0.00000 -0.00302 1.93186 + A16 1.94809 0.00144 0.01343 0.00000 0.01343 1.96152 + A17 1.93446 -0.00011 -0.00328 0.00000 -0.00329 1.93117 + A18 1.88329 -0.00062 -0.00373 0.00000 -0.00373 1.87956 + A19 1.87712 -0.00016 -0.00042 0.00000 -0.00044 1.87668 + A20 1.88336 -0.00057 -0.00348 0.00000 -0.00348 1.87988 + D1 -0.00238 -0.00002 -0.00135 0.00000 -0.00132 -0.00370 + D2 -3.14128 0.00002 -0.00135 0.00000 -0.00137 3.14054 + D3 0.00113 -0.00004 -0.00054 0.00000 -0.00051 0.00062 + D4 3.13571 0.00030 0.00103 0.00000 0.00102 3.13673 + D5 3.13942 0.00000 -0.00019 0.00000 -0.00017 3.13925 + D6 -0.00918 0.00034 0.00138 0.00000 0.00135 -0.00783 + D7 -1.20441 0.00007 0.00119 0.00000 0.00118 -1.20323 + D8 0.89063 -0.00040 -0.00256 0.00000 -0.00255 0.88807 + D9 2.98621 -0.00025 -0.00121 0.00000 -0.00122 2.98499 + D10 1.94091 0.00004 0.00067 0.00000 0.00067 1.94158 + D11 -2.24724 -0.00042 -0.00307 0.00000 -0.00306 -2.25031 + D12 -0.15166 -0.00027 -0.00173 0.00000 -0.00173 -0.15338 + D13 3.11580 0.00060 0.00332 0.00000 0.00327 3.11907 + D14 -0.01744 0.00019 0.00118 0.00000 0.00124 -0.01620 + D15 1.04435 -0.00015 -0.00331 0.00000 -0.00333 1.04102 + D16 -3.13877 0.00000 -0.00105 0.00000 -0.00108 -3.13985 + D17 -1.03891 0.00016 0.00133 0.00000 0.00129 -1.03761 + D18 -2.10642 -0.00020 -0.00155 0.00000 -0.00152 -2.10794 + D19 -0.00636 -0.00006 0.00070 0.00000 0.00073 -0.00563 + D20 2.09350 0.00011 0.00309 0.00000 0.00311 2.09661 + Item Value Threshold Converged? + Maximum Force 0.121812 0.000450 NO + RMS Force 0.027167 0.000300 NO + Maximum Displacement 0.192543 0.001800 NO + RMS Displacement 0.054931 0.001200 NO + Predicted change in Energy=-1.702587D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.523185 0.439599 0.000005 + 2 6 0 0.224982 0.625031 0.000376 + 3 6 0 -0.498814 -0.714206 -0.000397 + 4 8 0 1.721254 -0.854431 0.003725 + 5 6 0 0.512911 -1.610554 -0.000381 + 6 6 0 -0.337806 2.013438 -0.001997 + 7 1 0 -0.141651 2.510988 0.951325 + 8 1 0 0.123394 2.597488 -0.800040 + 9 1 0 -1.420757 2.008029 -0.160131 + 10 6 0 -1.999222 -0.843442 0.005924 + 11 1 0 -2.432854 -0.358390 -0.874390 + 12 1 0 -2.327689 -1.887502 0.006029 + 13 1 0 -2.424472 -0.360539 0.891331 + 14 1 0 0.672212 -2.675723 0.014849 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.311379 0.000000 + 3 C 2.328034 1.522313 0.000000 + 4 O 1.309105 2.104198 2.224496 0.000000 + 5 C 2.285559 2.254051 1.351676 1.425424 0.000000 + 6 C 2.437265 1.498136 2.732393 3.530500 3.722505 + 7 H 2.822648 2.143725 3.381599 3.961616 4.280339 + 8 H 2.693692 2.131097 3.463220 3.887794 4.301023 + 9 H 3.339522 2.155668 2.878552 4.253558 4.105939 + 10 C 3.748810 2.665244 1.505977 3.720493 2.626655 + 11 H 4.129357 2.965876 2.151971 4.274782 3.318033 + 12 H 4.499407 3.581757 2.172890 4.178658 2.854077 + 13 H 4.125370 2.963909 2.151376 4.268351 3.314500 + 14 H 3.229490 3.330946 2.284531 2.101837 1.077123 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.093094 0.000000 + 8 H 1.091189 1.773418 0.000000 + 9 H 1.094449 1.767601 1.772385 0.000000 + 10 C 3.304865 3.949247 4.122509 2.914289 0.000000 + 11 H 3.282661 4.100753 3.908599 2.671038 1.094653 + 12 H 4.379159 5.001905 5.174234 4.003161 1.094510 + 13 H 3.284505 3.668860 4.254678 2.779052 1.094522 + 14 H 4.796734 5.333041 5.363954 5.133096 3.239429 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.767592 0.000000 + 13 H 1.765742 1.767695 0.000000 + 14 H 3.975200 3.101738 3.964562 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.199682 0.973420 0.000516 + 2 6 0 -0.089494 0.733128 0.000167 + 3 6 0 -0.346036 -0.767408 -0.003421 + 4 8 0 1.801920 -0.188933 0.002228 + 5 6 0 0.899545 -1.292341 -0.004101 + 6 6 0 -1.067462 1.868024 -0.000329 + 7 1 0 -1.041270 2.400438 0.953979 + 8 1 0 -0.817536 2.570520 -0.797028 + 9 1 0 -2.091554 1.516211 -0.159332 + 10 6 0 -1.725939 -1.370577 0.001494 + 11 1 0 -2.291932 -1.048414 -0.878352 + 12 1 0 -1.702569 -2.464836 -0.000409 + 13 1 0 -2.283685 -1.051012 0.887369 + 14 1 0 1.391728 -2.250342 0.009473 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.5354590 3.2196687 1.7213028 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 291.2308481676 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 291.2256081249 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611348. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.985363182 A.U. after 15 cycles + Convg = 0.6519D-08 -V/T = 2.0071 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7107111545D-01 E2= -0.4395691059D-01 + alpha-beta T2 = 0.3914469690D+00 E2= -0.2431802533D+00 + beta-beta T2 = 0.7107111545D-01 E2= -0.4395691059D-01 + E2(B2PLYPD) = -0.3310940744D+00 E(B2PLYPD) = -0.32431645725690D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320738. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.67D-03 Max=6.29D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-03 Max=2.21D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.62D-04 Max=2.00D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.42D-04 Max=9.07D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.23D-04 Max=1.87D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.95D-05 Max=7.38D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.83D-05 Max=4.74D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=1.13D-05 Max=1.93D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=2.84D-06 Max=4.14D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=8.84D-07 Max=9.73D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=3.39D-07 Max=3.97D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-07 Max=1.36D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=1.97D-08 Max=3.19D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=6.45D-09 Max=1.68D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=2.47D-09 Max=2.55D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=8.52D-10 Max=1.43D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=2.82D-10 Max=2.81D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=8.73D-11 Max=8.79D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.022030414 0.035714523 -0.000245531 + 2 6 -0.022609090 -0.030184961 -0.000780316 + 3 6 0.006628310 0.041781405 0.000599320 + 4 8 0.009445824 -0.082060506 -0.000231910 + 5 6 0.027933021 0.038553493 0.001232017 + 6 6 -0.005139993 -0.002782008 0.000230382 + 7 1 0.000300684 0.000965298 0.000127194 + 8 1 0.000385626 0.001699566 0.000107937 + 9 1 0.001148444 -0.001172043 -0.000272646 + 10 6 0.004715216 -0.003076606 -0.000192963 + 11 1 0.000106802 0.000167722 -0.000008763 + 12 1 0.001947840 0.000434510 -0.000042839 + 13 1 0.000120792 0.000138237 0.000005201 + 14 1 -0.002953064 -0.000178630 -0.000527084 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.082060506 RMS 0.018355650 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.086766418 RMS 0.024971843 + Search for a local minimum. + Step number 7 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 3 2 4 5 6 + 7 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00237 0.01033 0.01070 0.01183 0.01343 + Eigenvalues --- 0.04063 0.04271 0.07233 0.07400 0.07453 + Eigenvalues --- 0.07550 0.15770 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16003 0.16045 0.21748 0.25014 + Eigenvalues --- 0.25756 0.31186 0.34298 0.34304 0.34304 + Eigenvalues --- 0.34381 0.34402 0.34447 0.34876 0.35258 + Eigenvalues --- 0.37937 0.63548 0.76311 0.94784 3.28904 + Eigenvalues --- 37.804911000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-9.71688504D-03 EMin= 2.36813942D-03 + Quartic linear search produced a step of 0.40893. + Iteration 1 RMS(Cart)= 0.07763218 RMS(Int)= 0.00202710 + Iteration 2 RMS(Cart)= 0.00266402 RMS(Int)= 0.00004223 + Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00004219 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004219 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.47815 -0.00590 0.03291 -0.01087 0.02205 2.50019 + R2 2.47385 0.08254 0.03579 0.03554 0.07134 2.54519 + R3 2.87675 -0.08677 -0.02358 -0.13975 -0.16333 2.71342 + R4 2.83107 0.00005 0.00541 0.00206 0.00747 2.83853 + R5 2.55430 -0.00675 0.02662 0.00729 0.03391 2.58821 + R6 2.84588 -0.00667 0.00751 -0.02335 -0.01584 2.83004 + R7 2.03547 -0.00027 0.00329 0.00180 0.00509 2.04056 + R8 2.06565 0.00060 -0.00033 0.00199 0.00167 2.06731 + R9 2.06205 0.00099 -0.00043 0.00316 0.00274 2.06478 + R10 2.06821 -0.00109 0.00003 -0.00348 -0.00345 2.06476 + R11 2.06859 0.00004 0.00012 -0.00003 0.00008 2.06868 + R12 2.06832 -0.00100 0.00033 -0.00369 -0.00336 2.06496 + R13 2.06835 0.00002 0.00008 -0.00008 0.00000 2.06835 + A1 1.86456 -0.00761 -0.03819 -0.02039 -0.05858 1.80598 + A2 1.92440 -0.07928 0.04558 0.01537 0.06095 1.98535 + A3 2.09778 0.04644 -0.00349 0.02200 0.01851 2.11629 + A4 2.26100 0.03285 -0.04208 -0.03736 -0.07945 2.18155 + A5 1.80032 -0.07694 -0.02895 0.04734 0.01839 1.81870 + A6 2.15219 0.04419 0.02625 0.00150 0.02774 2.17993 + A7 2.33066 0.03275 0.00271 -0.04881 -0.04611 2.28455 + A8 2.44414 -0.00598 -0.00522 -0.05288 -0.05811 2.38603 + A9 1.93162 0.00088 -0.00075 0.00626 0.00550 1.93712 + A10 1.91604 0.00178 -0.00128 0.01312 0.01184 1.92788 + A11 1.94697 -0.00210 0.00220 -0.01501 -0.01278 1.93418 + A12 1.89480 -0.00135 -0.00018 -0.00938 -0.00960 1.88520 + A13 1.88160 0.00059 0.00002 0.00360 0.00363 1.88523 + A14 1.89145 0.00015 -0.00002 0.00114 0.00116 1.89262 + A15 1.93186 0.00029 -0.00124 0.00152 0.00027 1.93213 + A16 1.96152 -0.00252 0.00549 -0.01960 -0.01413 1.94738 + A17 1.93117 0.00029 -0.00135 0.00160 0.00024 1.93141 + A18 1.87956 0.00099 -0.00152 0.00691 0.00537 1.88493 + A19 1.87668 0.00009 -0.00018 0.00364 0.00345 1.88013 + A20 1.87988 0.00100 -0.00142 0.00713 0.00569 1.88557 + D1 -0.00370 0.00062 -0.00054 0.00933 0.00891 0.00521 + D2 3.14054 0.00050 -0.00056 0.00657 0.00589 -3.13676 + D3 0.00062 0.00024 -0.00021 0.02883 0.02853 0.02915 + D4 3.13673 0.00040 0.00042 0.03322 0.03374 -3.11272 + D5 3.13925 0.00037 -0.00007 0.03206 0.03188 -3.11205 + D6 -0.00783 0.00053 0.00055 0.03645 0.03709 0.02926 + D7 -1.20323 -0.00026 0.00048 -0.01082 -0.01039 -1.21362 + D8 0.88807 -0.00023 -0.00104 -0.01011 -0.01116 0.87692 + D9 2.98499 -0.00020 -0.00050 -0.00963 -0.01016 2.97483 + D10 1.94158 -0.00022 0.00027 -0.01430 -0.01402 1.92756 + D11 -2.25031 -0.00019 -0.00125 -0.01359 -0.01478 -2.26509 + D12 -0.15338 -0.00017 -0.00071 -0.01310 -0.01379 -0.16717 + D13 3.11907 0.00046 0.00134 0.01124 0.01249 3.13156 + D14 -0.01620 0.00029 0.00051 0.00588 0.00647 -0.00973 + D15 1.04102 0.00030 -0.00136 -0.00083 -0.00217 1.03885 + D16 -3.13985 0.00005 -0.00044 -0.00427 -0.00468 3.13865 + D17 -1.03761 -0.00018 0.00053 -0.00736 -0.00680 -1.04442 + D18 -2.10794 0.00015 -0.00062 0.00549 0.00484 -2.10310 + D19 -0.00563 -0.00010 0.00030 0.00205 0.00233 -0.00330 + D20 2.09661 -0.00033 0.00127 -0.00104 0.00021 2.09682 + Item Value Threshold Converged? + Maximum Force 0.086766 0.000450 NO + RMS Force 0.024972 0.000300 NO + Maximum Displacement 0.240837 0.001800 NO + RMS Displacement 0.078576 0.001200 NO + Predicted change in Energy=-6.026921D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.570392 0.449127 -0.028345 + 2 6 0 0.255401 0.593024 -0.005035 + 3 6 0 -0.462354 -0.650535 0.006925 + 4 8 0 1.739765 -0.886994 -0.038928 + 5 6 0 0.519573 -1.605125 0.027739 + 6 6 0 -0.379531 1.954261 0.007441 + 7 1 0 -0.204728 2.459443 0.961913 + 8 1 0 0.038376 2.577906 -0.786457 + 9 1 0 -1.459218 1.880584 -0.143147 + 10 6 0 -1.954414 -0.778819 -0.002257 + 11 1 0 -2.377943 -0.306771 -0.894531 + 12 1 0 -2.267813 -1.825603 0.006955 + 13 1 0 -2.389719 -0.287047 0.873327 + 14 1 0 0.566889 -2.683664 0.050624 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.323046 0.000000 + 3 C 2.311398 1.435881 0.000000 + 4 O 1.346854 2.096410 2.215252 0.000000 + 5 C 2.308099 2.214209 1.369620 1.417401 0.000000 + 6 C 2.463517 1.502086 2.606113 3.544897 3.671244 + 7 H 2.858852 2.151797 3.263485 3.997671 4.232967 + 8 H 2.730111 2.144173 3.361996 3.931800 4.288615 + 9 H 3.352729 2.148676 2.724485 4.231293 4.011856 + 10 C 3.732666 2.601008 1.497593 3.695944 2.608504 + 11 H 4.112300 2.921530 2.144826 4.245496 3.306344 + 12 H 4.461778 3.495212 2.154174 4.116281 2.796169 + 13 H 4.127645 2.922791 2.144181 4.271391 3.303987 + 14 H 3.290537 3.291930 2.279225 2.147483 1.079818 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.093975 0.000000 + 8 H 1.092636 1.769161 0.000000 + 9 H 1.092625 1.769176 1.772822 0.000000 + 10 C 3.154374 3.804914 3.981682 2.708780 0.000000 + 11 H 3.149519 3.977586 3.764524 2.488605 1.094696 + 12 H 4.225279 4.850761 5.033776 3.796337 1.092731 + 13 H 3.132743 3.510733 4.105909 2.568594 1.094522 + 14 H 4.733701 5.279904 5.353891 4.997501 3.160411 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769649 0.000000 + 13 H 1.768007 1.769920 0.000000 + 14 H 3.900638 2.962044 3.893860 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.117662 1.113986 -0.009955 + 2 6 0 -0.137682 0.696354 0.002101 + 3 6 0 -0.271574 -0.733267 0.005576 + 4 8 0 1.828826 -0.029749 -0.021422 + 5 6 0 1.018787 -1.191588 0.033291 + 6 6 0 -1.282474 1.668789 0.011431 + 7 1 0 -1.341140 2.195819 0.968290 + 8 1 0 -1.156969 2.414052 -0.777673 + 9 1 0 -2.231973 1.152428 -0.148730 + 10 6 0 -1.574121 -1.471946 -0.016891 + 11 1 0 -2.149460 -1.214800 -0.912000 + 12 1 0 -1.422532 -2.554102 -0.012276 + 13 1 0 -2.181145 -1.211080 0.855720 + 14 1 0 1.511366 -2.152274 0.054679 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.7356782 3.1855131 1.7574323 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.7658233496 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.7602550727 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.989650461 A.U. after 14 cycles + Convg = 0.7343D-08 -V/T = 2.0070 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7201940906D-01 E2= -0.4429459127D-01 + alpha-beta T2 = 0.3948327205D+00 E2= -0.2441758388D+00 + beta-beta T2 = 0.7201940906D-01 E2= -0.4429459127D-01 + E2(B2PLYPD) = -0.3327650214D+00 E(B2PLYPD) = -0.32432241548243D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=7.34D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.38D-03 Max=2.30D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.73D-04 Max=2.00D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.47D-04 Max=9.46D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.20D-04 Max=1.77D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=6.13D-05 Max=8.59D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=2.11D-05 Max=5.79D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=1.37D-05 Max=2.96D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.29D-06 Max=4.22D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-06 Max=1.60D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.03D-07 Max=7.39D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.15D-07 Max=1.10D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=4.89D-08 Max=5.39D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.47D-08 Max=2.55D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=3.54D-09 Max=6.05D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=9.11D-10 Max=1.10D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=2.70D-10 Max=2.13D-09 + LinEq1: Iter= 17 NonCon= 1 RMS=9.32D-11 Max=1.23D-09 + LinEq1: Iter= 18 NonCon= 0 RMS=2.32D-11 Max=2.55D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.029504313 0.003807567 -0.001975132 + 2 6 -0.010945897 0.014168049 -0.001107564 + 3 6 0.006006653 -0.004215553 0.002657665 + 4 8 0.008343242 -0.063962174 0.007095886 + 5 6 0.019934581 0.048846367 -0.007290574 + 6 6 0.002067359 0.000406353 -0.000298004 + 7 1 -0.000050445 0.000382945 0.000060897 + 8 1 0.000073571 0.000956144 0.000329686 + 9 1 0.000622359 -0.000309043 -0.000232516 + 10 6 0.001029429 -0.001759689 0.001842551 + 11 1 -0.000386569 -0.000145880 0.000175413 + 12 1 0.000369221 -0.000109526 -0.000025708 + 13 1 -0.001141636 -0.000181761 -0.000256797 + 14 1 0.003582446 0.002116201 -0.000975802 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.063962174 RMS 0.014102544 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.105718317 RMS 0.027328229 + Search for a local minimum. + Step number 8 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 + DE= -5.96D-03 DEPred=-6.03D-03 R= 9.89D-01 + SS= 1.41D+00 RLast= 2.46D-01 DXNew= 3.5676D-01 7.3846D-01 + Trust test= 9.89D-01 RLast= 2.46D-01 DXMaxT set to 3.57D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00249 0.01033 0.01068 0.01237 0.01288 + Eigenvalues --- 0.03841 0.04274 0.07331 0.07438 0.07457 + Eigenvalues --- 0.07480 0.15820 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16017 0.16583 0.20708 0.25240 + Eigenvalues --- 0.28375 0.31927 0.34298 0.34304 0.34305 + Eigenvalues --- 0.34384 0.34403 0.34447 0.34903 0.35687 + Eigenvalues --- 0.37945 0.62555 0.76410 0.94080 3.21046 + Eigenvalues --- 68.711161000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-1.33361530D-02 EMin= 2.48954472D-03 + Quartic linear search produced a step of -0.08309. + Maximum step size ( 0.357) exceeded in Quadratic search. + -- Step size scaled by 0.471 + Iteration 1 RMS(Cart)= 0.12819140 RMS(Int)= 0.00412773 + Iteration 2 RMS(Cart)= 0.00652586 RMS(Int)= 0.00015071 + Iteration 3 RMS(Cart)= 0.00001651 RMS(Int)= 0.00015031 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015031 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.50019 -0.01458 -0.00183 0.01338 0.01155 2.51174 + R2 2.54519 0.06445 -0.00593 0.04418 0.03825 2.58344 + R3 2.71342 -0.05331 0.01357 -0.07053 -0.05696 2.65646 + R4 2.83853 0.00015 -0.00062 0.00528 0.00466 2.84319 + R5 2.58821 -0.01878 -0.00282 0.01588 0.01306 2.60127 + R6 2.83004 0.00031 0.00132 -0.00409 -0.00277 2.82727 + R7 2.04056 -0.00198 -0.00042 0.00203 0.00161 2.04217 + R8 2.06731 0.00022 -0.00014 0.00083 0.00070 2.06801 + R9 2.06478 0.00033 -0.00023 0.00136 0.00113 2.06592 + R10 2.06476 -0.00056 0.00029 -0.00210 -0.00181 2.06295 + R11 2.06868 -0.00006 -0.00001 -0.00004 -0.00004 2.06863 + R12 2.06496 0.00000 0.00028 -0.00136 -0.00108 2.06388 + R13 2.06835 0.00017 0.00000 0.00019 0.00019 2.06853 + A1 1.80598 0.00028 0.00487 -0.02014 -0.01527 1.79071 + A2 1.98535 -0.10572 -0.00506 0.03638 0.03128 2.01663 + A3 2.11629 0.04930 -0.00154 0.00328 0.00171 2.11800 + A4 2.18155 0.05642 0.00660 -0.03967 -0.03310 2.14845 + A5 1.81870 -0.09928 -0.00153 -0.00298 -0.00481 1.81389 + A6 2.17993 0.05399 -0.00230 0.02808 0.02546 2.20540 + A7 2.28455 0.04530 0.00383 -0.02509 -0.02153 2.26302 + A8 2.38603 0.00749 0.00483 -0.01057 -0.00575 2.38028 + A9 1.93712 0.00032 -0.00046 0.00265 0.00219 1.93931 + A10 1.92788 0.00113 -0.00098 0.00714 0.00616 1.93404 + A11 1.93418 -0.00075 0.00106 -0.00618 -0.00512 1.92907 + A12 1.88520 -0.00077 0.00080 -0.00589 -0.00510 1.88010 + A13 1.88523 0.00014 -0.00030 0.00174 0.00144 1.88667 + A14 1.89262 -0.00011 -0.00010 0.00039 0.00029 1.89291 + A15 1.93213 0.00046 -0.00002 0.00024 0.00021 1.93234 + A16 1.94738 -0.00104 0.00117 -0.00614 -0.00496 1.94242 + A17 1.93141 0.00179 -0.00002 0.00385 0.00383 1.93524 + A18 1.88493 -0.00007 -0.00045 0.00105 0.00061 1.88554 + A19 1.88013 -0.00082 -0.00029 -0.00005 -0.00033 1.87980 + A20 1.88557 -0.00039 -0.00047 0.00120 0.00073 1.88630 + D1 0.00521 -0.00900 -0.00074 -0.06671 -0.06725 -0.06205 + D2 -3.13676 -0.00983 -0.00049 -0.08170 -0.08238 3.06405 + D3 0.02915 -0.00743 -0.00237 -0.18312 -0.18583 -0.15667 + D4 -3.11272 -0.00508 -0.00280 -0.14151 -0.14403 3.02643 + D5 -3.11205 -0.00657 -0.00265 -0.16749 -0.17042 3.00072 + D6 0.02926 -0.00421 -0.00308 -0.12587 -0.12862 -0.09936 + D7 -1.21362 0.00020 0.00086 0.00084 0.00162 -1.21199 + D8 0.87692 0.00019 0.00093 -0.00014 0.00071 0.87763 + D9 2.97483 0.00030 0.00084 0.00100 0.00177 2.97660 + D10 1.92756 -0.00076 0.00116 -0.01589 -0.01465 1.91291 + D11 -2.26509 -0.00077 0.00123 -0.01687 -0.01557 -2.28066 + D12 -0.16717 -0.00066 0.00115 -0.01573 -0.01451 -0.18168 + D13 3.13156 0.00193 -0.00104 0.03142 0.02992 -3.12170 + D14 -0.00973 -0.00062 -0.00054 -0.01374 -0.01381 -0.02354 + D15 1.03885 -0.00119 0.00018 -0.02502 -0.02480 1.01405 + D16 3.13865 -0.00165 0.00039 -0.02763 -0.02720 3.11145 + D17 -1.04442 -0.00162 0.00057 -0.02760 -0.02700 -1.07142 + D18 -2.10310 0.00181 -0.00040 0.02835 0.02791 -2.07519 + D19 -0.00330 0.00134 -0.00019 0.02574 0.02552 0.02221 + D20 2.09682 0.00138 -0.00002 0.02577 0.02571 2.12253 + Item Value Threshold Converged? + Maximum Force 0.105718 0.000450 NO + RMS Force 0.027328 0.000300 NO + Maximum Displacement 0.491890 0.001800 NO + RMS Displacement 0.129161 0.001200 NO + Predicted change in Energy=-5.696937D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.588720 0.454272 0.085352 + 2 6 0 0.267978 0.580737 0.005960 + 3 6 0 -0.457223 -0.623496 0.003712 + 4 8 0 1.751348 -0.896285 0.221369 + 5 6 0 0.511729 -1.593569 -0.118483 + 6 6 0 -0.386555 1.934067 -0.055328 + 7 1 0 -0.291748 2.461400 0.898883 + 8 1 0 0.077058 2.555215 -0.826303 + 9 1 0 -1.449411 1.835236 -0.284036 + 10 6 0 -1.945719 -0.762626 0.062118 + 11 1 0 -2.416896 -0.236665 -0.774343 + 12 1 0 -2.248174 -1.811044 0.015720 + 13 1 0 -2.341410 -0.335672 0.989121 + 14 1 0 0.534978 -2.671781 -0.187515 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.329157 0.000000 + 3 C 2.313900 1.405738 0.000000 + 4 O 1.367097 2.104372 2.235972 0.000000 + 5 C 2.322739 2.191463 1.376532 1.462313 0.000000 + 6 C 2.472103 1.504550 2.559220 3.557819 3.640758 + 7 H 2.868197 2.155805 3.216410 3.988397 4.257156 + 8 H 2.744120 2.151203 3.328451 3.976646 4.231118 + 9 H 3.357641 2.146459 2.666946 4.238101 3.953502 + 10 C 3.738133 2.590025 1.496124 3.702908 2.600410 + 11 H 4.154689 2.913000 2.143672 4.335989 3.293658 + 12 H 4.456261 3.471560 2.148934 4.107949 2.771709 + 13 H 4.109347 2.935186 2.145701 4.201713 3.309001 + 14 H 3.310141 3.269188 2.283966 2.190691 1.080669 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094343 0.000000 + 8 H 1.093235 1.766659 0.000000 + 9 H 1.091668 1.769622 1.772719 0.000000 + 10 C 3.117201 3.718889 3.986099 2.667401 0.000000 + 11 H 3.057997 3.820405 3.743942 2.338633 1.094674 + 12 H 4.182885 4.781355 5.017960 3.744760 1.092159 + 13 H 3.172388 3.468842 4.183537 2.670099 1.094621 + 14 H 4.698992 5.311617 5.285756 4.925476 3.140230 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769558 0.000000 + 13 H 1.767854 1.770007 0.000000 + 14 H 3.871397 2.920292 3.887863 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.167554 1.083245 0.018893 + 2 6 0 -0.101772 0.690995 -0.021201 + 3 6 0 -0.306872 -0.699695 -0.017520 + 4 8 0 1.841974 -0.100371 0.133629 + 5 6 0 0.956662 -1.221400 -0.179224 + 6 6 0 -1.228632 1.687581 -0.047165 + 7 1 0 -1.314653 2.210413 0.910349 + 8 1 0 -1.064239 2.439663 -0.823382 + 9 1 0 -2.177967 1.186865 -0.246630 + 10 6 0 -1.624339 -1.401717 0.081647 + 11 1 0 -2.287494 -1.097689 -0.734504 + 12 1 0 -1.500919 -2.485700 0.031041 + 13 1 0 -2.124938 -1.160525 1.024739 + 14 1 0 1.391258 -2.207351 -0.262118 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.7791974 3.1489107 1.7662028 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.2114039333 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.2057166238 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611195. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.972244307 A.U. after 15 cycles + Convg = 0.6596D-08 -V/T = 2.0071 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7345972142D-01 E2= -0.4461820754D-01 + alpha-beta T2 = 0.4043388351D+00 E2= -0.2461823491D+00 + beta-beta T2 = 0.7345972142D-01 E2= -0.4461820754D-01 + E2(B2PLYPD) = -0.3354187641D+00 E(B2PLYPD) = -0.32430766307107D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.88D-03 Max=7.93D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.51D-03 Max=2.25D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=7.40D-04 Max=2.15D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.84D-04 Max=9.17D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.38D-04 Max=1.87D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=7.49D-05 Max=8.95D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=2.73D-05 Max=7.65D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=1.77D-05 Max=3.40D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=4.59D-06 Max=7.84D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-06 Max=1.98D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=6.93D-07 Max=8.81D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=2.10D-07 Max=3.52D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.80D-08 Max=6.29D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=2.72D-08 Max=3.90D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=6.62D-09 Max=5.73D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=2.01D-09 Max=2.24D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=5.78D-10 Max=4.50D-09 + LinEq1: Iter= 17 NonCon= 1 RMS=2.04D-10 Max=2.10D-09 + LinEq1: Iter= 18 NonCon= 0 RMS=7.07D-11 Max=9.17D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.033687386 -0.005622871 0.014006694 + 2 6 0.000628549 0.040474310 0.003752597 + 3 6 0.005435681 -0.030276125 -0.015877816 + 4 8 -0.006357624 -0.055802471 -0.043637218 + 5 6 0.026762519 0.047341660 0.044840685 + 6 6 0.004413553 0.001970720 0.000433279 + 7 1 -0.000076180 0.000247230 0.000036218 + 8 1 0.000123223 0.000292572 0.000283225 + 9 1 0.000248106 0.000398741 -0.000505875 + 10 6 -0.000326065 -0.000244379 -0.008273817 + 11 1 -0.002459218 -0.000242758 0.000546627 + 12 1 0.000239914 -0.000279649 0.000196727 + 13 1 0.001101221 0.000045490 -0.000040073 + 14 1 0.003953705 0.001697531 0.004238746 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.055802471 RMS 0.018501902 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.139664934 RMS 0.035129666 + Search for a local minimum. + Step number 9 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 3 4 5 6 7 + 9 8 + DE= 1.48D-02 DEPred=-5.70D-03 R=-2.59D+00 + Trust test=-2.59D+00 RLast= 3.56D-01 DXMaxT set to 1.78D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00785 0.01033 0.01068 0.01263 0.01749 + Eigenvalues --- 0.04268 0.07355 0.07432 0.07440 0.07460 + Eigenvalues --- 0.15425 0.15816 0.15974 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16013 0.20153 0.24245 0.25875 + Eigenvalues --- 0.29035 0.34294 0.34303 0.34304 0.34374 + Eigenvalues --- 0.34402 0.34445 0.34575 0.34898 0.37935 + Eigenvalues --- 0.45594 0.62350 0.76085 0.91905 1.75055 + Eigenvalues --- 61.961351000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-3.91847585D-03 EMin= 7.85005602D-03 + Quartic linear search produced a step of -0.84738. + Maximum step size ( 0.178) exceeded in Quadratic search. + -- Step size scaled by 0.793 + Iteration 1 RMS(Cart)= 0.14356050 RMS(Int)= 0.00520951 + Iteration 2 RMS(Cart)= 0.00951607 RMS(Int)= 0.00014157 + Iteration 3 RMS(Cart)= 0.00002463 RMS(Int)= 0.00014094 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014094 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.51174 -0.03572 -0.00979 -0.00593 -0.01572 2.49602 + R2 2.58344 0.05003 -0.03241 0.01470 -0.01771 2.56573 + R3 2.65646 -0.03340 0.04827 0.03293 0.08120 2.73766 + R4 2.84319 0.00056 -0.00394 0.00301 -0.00094 2.84225 + R5 2.60127 -0.01730 -0.01107 -0.01234 -0.02341 2.57786 + R6 2.82727 0.00121 0.00235 0.00692 0.00927 2.83654 + R7 2.04217 -0.00188 -0.00136 -0.00242 -0.00378 2.03839 + R8 2.06801 0.00014 -0.00059 0.00030 -0.00028 2.06772 + R9 2.06592 0.00002 -0.00096 0.00037 -0.00058 2.06533 + R10 2.06295 -0.00017 0.00153 -0.00142 0.00012 2.06307 + R11 2.06863 0.00053 0.00004 -0.00005 -0.00001 2.06862 + R12 2.06388 0.00019 0.00092 0.00056 0.00147 2.06536 + R13 2.06853 -0.00041 -0.00016 0.00034 0.00018 2.06871 + A1 1.79071 -0.03846 0.01294 0.03304 0.04598 1.83669 + A2 2.01663 -0.13966 -0.02650 0.00210 -0.02438 1.99224 + A3 2.11800 0.06236 -0.00145 -0.01455 -0.01598 2.10202 + A4 2.14845 0.07736 0.02805 0.01212 0.04018 2.18863 + A5 1.81389 -0.10294 0.00407 -0.02290 -0.01863 1.79526 + A6 2.20540 0.05325 -0.02158 0.03368 0.01231 2.21771 + A7 2.26302 0.05038 0.01825 -0.01153 0.00690 2.26992 + A8 2.38028 0.00761 0.00487 0.05122 0.05609 2.43637 + A9 1.93931 0.00021 -0.00185 0.00071 -0.00115 1.93817 + A10 1.93404 0.00005 -0.00522 0.00497 -0.00025 1.93379 + A11 1.92907 0.00050 0.00434 -0.00114 0.00319 1.93226 + A12 1.88010 -0.00036 0.00432 -0.00448 -0.00016 1.87994 + A13 1.88667 -0.00009 -0.00122 0.00036 -0.00086 1.88581 + A14 1.89291 -0.00035 -0.00025 -0.00062 -0.00088 1.89203 + A15 1.93234 0.00419 -0.00018 0.00425 0.00406 1.93640 + A16 1.94242 -0.00081 0.00420 -0.00136 0.00284 1.94526 + A17 1.93524 -0.00223 -0.00324 0.00871 0.00546 1.94070 + A18 1.88554 -0.00094 -0.00051 -0.00367 -0.00418 1.88135 + A19 1.87980 -0.00079 0.00028 -0.00475 -0.00447 1.87533 + A20 1.88630 0.00054 -0.00062 -0.00377 -0.00440 1.88190 + D1 -0.06205 0.05891 0.05699 -0.04199 0.01466 -0.04738 + D2 3.06405 0.06289 0.06981 -0.06463 0.00551 3.06956 + D3 -0.15667 0.04540 0.15747 0.03848 0.19617 0.03950 + D4 3.02643 0.02864 0.12205 0.05696 0.17880 -3.07795 + D5 3.00072 0.04154 0.14441 0.06182 0.20644 -3.07603 + D6 -0.09936 0.02478 0.10899 0.08030 0.18907 0.08971 + D7 -1.21199 -0.00125 -0.00138 -0.00197 -0.00324 -1.21523 + D8 0.87763 -0.00153 -0.00060 -0.00385 -0.00436 0.87327 + D9 2.97660 -0.00161 -0.00150 -0.00213 -0.00352 2.97308 + D10 1.91291 0.00108 0.01242 -0.02646 -0.01414 1.89877 + D11 -2.28066 0.00081 0.01319 -0.02834 -0.01526 -2.29592 + D12 -0.18168 0.00072 0.01230 -0.02662 -0.01442 -0.19611 + D13 -3.12170 -0.01179 -0.02536 0.01443 -0.01045 -3.13215 + D14 -0.02354 0.00564 0.01170 -0.00341 0.00781 -0.01573 + D15 1.01405 0.00852 0.02102 -0.00918 0.01186 1.02591 + D16 3.11145 0.00960 0.02305 -0.01186 0.01120 3.12265 + D17 -1.07142 0.00823 0.02288 -0.01166 0.01124 -1.06018 + D18 -2.07519 -0.00910 -0.02365 0.01393 -0.00974 -2.08493 + D19 0.02221 -0.00801 -0.02162 0.01124 -0.01040 0.01181 + D20 2.12253 -0.00938 -0.02179 0.01144 -0.01036 2.11217 + Item Value Threshold Converged? + Maximum Force 0.139665 0.000450 NO + RMS Force 0.035130 0.000300 NO + Maximum Displacement 0.471561 0.001800 NO + RMS Displacement 0.147215 0.001200 NO + Predicted change in Energy=-2.590487D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.561482 0.445112 -0.077825 + 2 6 0 0.250623 0.599717 -0.029205 + 3 6 0 -0.491652 -0.643700 0.011967 + 4 8 0 1.765378 -0.895491 -0.009795 + 5 6 0 0.494848 -1.585568 0.036393 + 6 6 0 -0.353195 1.976633 0.011790 + 7 1 0 -0.151749 2.465732 0.969631 + 8 1 0 0.063918 2.606950 -0.777642 + 9 1 0 -1.435592 1.927683 -0.121977 + 10 6 0 -1.983593 -0.807716 -0.005447 + 11 1 0 -2.415849 -0.361718 -0.906856 + 12 1 0 -2.270121 -1.862215 0.015804 + 13 1 0 -2.445740 -0.317436 0.857367 + 14 1 0 0.605918 -2.658196 0.062024 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.320839 0.000000 + 3 C 2.325711 1.448707 0.000000 + 4 O 1.357725 2.128498 2.271136 0.000000 + 5 C 2.296609 2.199868 1.364147 1.446577 0.000000 + 6 C 2.453482 1.504053 2.623988 3.569021 3.661838 + 7 H 2.848724 2.154436 3.271272 3.991550 4.207381 + 8 H 2.721394 2.150349 3.390998 3.968835 4.292501 + 9 H 3.344012 2.148354 2.742439 4.269556 4.011810 + 10 C 3.760635 2.640674 1.501031 3.750002 2.597976 + 11 H 4.142153 2.967272 2.150880 4.309559 3.295405 + 12 H 4.473668 3.523817 2.155863 4.149755 2.778851 + 13 H 4.184960 2.982877 2.153975 4.338160 3.305937 + 14 H 3.250105 3.278498 2.294637 2.111074 1.078667 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094193 0.000000 + 8 H 1.092926 1.766187 0.000000 + 9 H 1.091730 1.769000 1.771957 0.000000 + 10 C 3.226623 3.875809 4.055680 2.792185 0.000000 + 11 H 3.250591 4.079440 3.870263 2.611187 1.094668 + 12 H 4.290848 4.912068 5.103992 3.883137 1.092940 + 13 H 3.218151 3.608466 4.186129 2.649542 1.094715 + 14 H 4.733292 5.258560 5.359157 5.023137 3.183457 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.767492 0.000000 + 13 H 1.765032 1.767883 0.000000 + 14 H 3.917093 2.984514 3.927384 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.234400 0.973040 -0.052356 + 2 6 0 -0.060017 0.712788 -0.015373 + 3 6 0 -0.380008 -0.699919 0.009487 + 4 8 0 1.843811 -0.238739 0.007862 + 5 6 0 0.849897 -1.289404 0.036637 + 6 6 0 -1.061624 1.833912 0.029799 + 7 1 0 -1.028619 2.351806 0.993102 + 8 1 0 -0.855223 2.570376 -0.750910 + 9 1 0 -2.074419 1.452866 -0.114855 + 10 6 0 -1.747215 -1.318580 -0.023649 + 11 1 0 -2.290234 -1.019755 -0.925943 + 12 1 0 -1.692466 -2.410094 -0.012893 + 13 1 0 -2.344720 -1.004517 0.838182 + 14 1 0 1.288196 -2.274828 0.055511 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6647682 3.1510002 1.7317307 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 291.0556171417 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 291.0502170204 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.989353460 A.U. after 14 cycles + Convg = 0.6937D-08 -V/T = 2.0073 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7252047833D-01 E2= -0.4434824505D-01 + alpha-beta T2 = 0.3985656629D+00 E2= -0.2450124483D+00 + beta-beta T2 = 0.7252047833D-01 E2= -0.4434824505D-01 + E2(B2PLYPD) = -0.3337089384D+00 E(B2PLYPD) = -0.32432306239849D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.81D-03 Max=7.45D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=2.34D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=7.11D-04 Max=2.11D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.67D-04 Max=9.78D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.33D-04 Max=2.00D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=6.65D-05 Max=9.12D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=2.20D-05 Max=6.09D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=1.41D-05 Max=2.80D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.40D-06 Max=3.61D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-06 Max=1.40D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.08D-07 Max=6.99D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-07 Max=1.59D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=5.90D-08 Max=6.95D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=2.09D-08 Max=3.43D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.32D-09 Max=3.41D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.11D-09 Max=1.24D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=3.45D-10 Max=2.80D-09 + LinEq1: Iter= 17 NonCon= 1 RMS=1.09D-10 Max=1.10D-09 + LinEq1: Iter= 18 NonCon= 0 RMS=2.55D-11 Max=3.13D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.020712788 0.004247500 0.005989662 + 2 6 -0.010137565 0.009652060 -0.001750471 + 3 6 0.016292775 -0.001604312 0.000627939 + 4 8 -0.026466359 -0.046703897 -0.001299220 + 5 6 0.040143474 0.034146461 -0.002927204 + 6 6 0.001506946 -0.000206623 -0.002422611 + 7 1 0.000014901 -0.000601883 0.000175694 + 8 1 0.000177708 0.000336130 0.000139009 + 9 1 -0.000373358 -0.000312524 -0.000392522 + 10 6 0.001804681 0.000595275 0.001582109 + 11 1 0.000325033 0.000168601 -0.000087947 + 12 1 0.001120122 0.000002424 0.000059456 + 13 1 0.000033912 0.000052456 0.000037497 + 14 1 -0.003729481 0.000228333 0.000268610 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.046703897 RMS 0.012583529 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.136634860 RMS 0.031348305 + Search for a local minimum. + Step number 10 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 4 5 6 7 9 + 8 10 + DE= -6.47D-04 DEPred=-2.59D-03 R= 2.50D-01 + Trust test= 2.50D-01 RLast= 1.64D-01 DXMaxT set to 1.78D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00996 0.01033 0.01039 0.01216 0.02399 + Eigenvalues --- 0.04266 0.07314 0.07377 0.07436 0.07442 + Eigenvalues --- 0.15042 0.15968 0.16000 0.16000 0.16004 + Eigenvalues --- 0.16017 0.17298 0.18303 0.24957 0.27850 + Eigenvalues --- 0.32015 0.34294 0.34302 0.34304 0.34387 + Eigenvalues --- 0.34402 0.34446 0.34887 0.35779 0.37935 + Eigenvalues --- 0.43638 0.62362 0.74136 0.88424 2.34037 + Eigenvalues --- 41.798601000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-2.73981359D-03 EMin= 9.96277485D-03 + Quartic linear search produced a step of -0.40779. + Maximum step size ( 0.178) exceeded in Quadratic search. + -- Step size scaled by 0.721 + Iteration 1 RMS(Cart)= 0.04223957 RMS(Int)= 0.00144485 + Iteration 2 RMS(Cart)= 0.00183222 RMS(Int)= 0.00009337 + Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00009324 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009324 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.49602 -0.04203 0.00170 -0.00397 -0.00227 2.49375 + R2 2.56573 0.04208 -0.00838 0.02400 0.01562 2.58135 + R3 2.73766 -0.05753 -0.00988 -0.02361 -0.03350 2.70416 + R4 2.84225 -0.00132 -0.00152 0.00233 0.00081 2.84306 + R5 2.57786 0.00255 0.00422 -0.00140 0.00282 2.58068 + R6 2.83654 -0.00337 -0.00265 -0.00199 -0.00464 2.83190 + R7 2.03839 -0.00060 0.00089 -0.00040 0.00049 2.03888 + R8 2.06772 -0.00011 -0.00017 0.00050 0.00033 2.06806 + R9 2.06533 0.00016 -0.00022 0.00109 0.00086 2.06619 + R10 2.06307 0.00043 0.00069 -0.00136 -0.00067 2.06240 + R11 2.06862 0.00001 0.00002 0.00012 0.00014 2.06876 + R12 2.06536 -0.00030 -0.00016 -0.00066 -0.00082 2.06454 + R13 2.06871 0.00004 -0.00015 0.00027 0.00012 2.06883 + A1 1.83669 -0.08459 -0.01252 0.00065 -0.01187 1.82481 + A2 1.99224 -0.13663 -0.00281 0.01044 0.00735 1.99959 + A3 2.10202 0.06716 0.00582 -0.00462 0.00092 2.10294 + A4 2.18863 0.06944 -0.00289 -0.00711 -0.01026 2.17837 + A5 1.79526 -0.08119 0.00956 -0.00220 0.00738 1.80264 + A6 2.21771 0.04090 -0.01540 0.02547 0.01010 2.22780 + A7 2.26992 0.04029 0.00597 -0.02328 -0.01729 2.25263 + A8 2.43637 -0.00752 -0.02053 0.00488 -0.01565 2.42072 + A9 1.93817 -0.00081 -0.00042 -0.00015 -0.00058 1.93759 + A10 1.93379 0.00053 -0.00241 0.00719 0.00479 1.93857 + A11 1.93226 -0.00038 0.00078 -0.00436 -0.00358 1.92868 + A12 1.87994 0.00017 0.00214 -0.00498 -0.00284 1.87710 + A13 1.88581 0.00045 -0.00024 0.00189 0.00165 1.88747 + A14 1.89203 0.00007 0.00024 0.00030 0.00054 1.89257 + A15 1.93640 -0.00024 -0.00174 0.00363 0.00189 1.93829 + A16 1.94526 -0.00151 0.00087 -0.00771 -0.00685 1.93842 + A17 1.94070 0.00029 -0.00379 0.00612 0.00234 1.94304 + A18 1.88135 0.00078 0.00146 -0.00005 0.00141 1.88276 + A19 1.87533 0.00020 0.00196 -0.00175 0.00022 1.87555 + A20 1.88190 0.00058 0.00150 -0.00031 0.00119 1.88308 + D1 -0.04738 0.00649 0.02145 0.08620 0.10784 0.06046 + D2 3.06956 0.00620 0.03135 0.03213 0.06328 3.13284 + D3 0.03950 -0.00163 -0.00422 -0.07701 -0.08108 -0.04158 + D4 -3.07795 -0.00219 -0.01418 -0.07584 -0.09009 3.11514 + D5 -3.07603 -0.00106 -0.01469 -0.01988 -0.03450 -3.11052 + D6 0.08971 -0.00162 -0.02465 -0.01871 -0.04351 0.04620 + D7 -1.21523 0.00131 0.00066 0.00939 0.01001 -1.20523 + D8 0.87327 0.00135 0.00149 0.00777 0.00921 0.88248 + D9 2.97308 0.00153 0.00072 0.01000 0.01067 2.98375 + D10 1.89877 -0.00207 0.01174 -0.05087 -0.03909 1.85968 + D11 -2.29592 -0.00204 0.01257 -0.05249 -0.03988 -2.33580 + D12 -0.19611 -0.00185 0.01180 -0.05026 -0.03842 -0.23453 + D13 -3.13215 -0.00044 -0.00794 0.00274 -0.00500 -3.13714 + D14 -0.01573 0.00006 0.00245 0.00250 0.00475 -0.01098 + D15 1.02591 -0.00030 0.00528 0.00194 0.00721 1.03312 + D16 3.12265 -0.00049 0.00652 -0.00084 0.00568 3.12833 + D17 -1.06018 -0.00058 0.00643 -0.00230 0.00413 -1.05605 + D18 -2.08493 0.00061 -0.00741 0.00283 -0.00458 -2.08950 + D19 0.01181 0.00042 -0.00616 0.00005 -0.00611 0.00570 + D20 2.11217 0.00033 -0.00626 -0.00141 -0.00766 2.10451 + Item Value Threshold Converged? + Maximum Force 0.136635 0.000450 NO + RMS Force 0.031348 0.000300 NO + Maximum Displacement 0.147408 0.001800 NO + RMS Displacement 0.042132 0.001200 NO + Predicted change in Energy=-1.858405D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.566170 0.448263 0.000180 + 2 6 0 0.255273 0.596701 -0.030702 + 3 6 0 -0.483227 -0.628479 0.004757 + 4 8 0 1.759130 -0.903857 -0.021520 + 5 6 0 0.493043 -1.583391 0.006550 + 6 6 0 -0.358163 1.970257 -0.008069 + 7 1 0 -0.210402 2.450100 0.964330 + 8 1 0 0.094169 2.615350 -0.766183 + 9 1 0 -1.431138 1.912954 -0.199236 + 10 6 0 -1.971941 -0.799833 0.014830 + 11 1 0 -2.425807 -0.348637 -0.873365 + 12 1 0 -2.245341 -1.857458 0.030570 + 13 1 0 -2.421697 -0.323069 0.891729 + 14 1 0 0.574607 -2.659114 0.022357 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.319636 0.000000 + 3 C 2.315043 1.430981 0.000000 + 4 O 1.365991 2.124464 2.259356 0.000000 + 5 C 2.297664 2.193336 1.365636 1.437195 0.000000 + 6 C 2.453486 1.504483 2.601775 3.569824 3.654200 + 7 H 2.844846 2.154537 3.236180 4.012479 4.204905 + 8 H 2.729536 2.154490 3.383809 3.963766 4.287848 + 9 H 3.341997 2.145905 2.720116 4.259556 3.996154 + 10 C 3.751824 2.629232 1.498576 3.732697 2.586537 + 11 H 4.163413 2.965119 2.150122 4.306693 3.289156 + 12 H 4.454761 3.504244 2.148512 4.116778 2.752170 + 13 H 4.158473 2.977084 2.153523 4.318640 3.296614 + 14 H 3.261822 3.271869 2.289717 2.118005 1.078927 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094369 0.000000 + 8 H 1.093382 1.764864 0.000000 + 9 H 1.091377 1.769917 1.772386 0.000000 + 10 C 3.205964 3.816626 4.067218 2.774438 0.000000 + 11 H 3.225082 4.014731 3.891913 2.560978 1.094743 + 12 H 4.267826 4.854683 5.110200 3.864162 1.092505 + 13 H 3.213589 3.547614 4.208630 2.677912 1.094777 + 14 H 4.722506 5.254296 5.354680 4.997593 3.153076 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.768109 0.000000 + 13 H 1.765284 1.768346 0.000000 + 14 H 3.891415 2.931694 3.897532 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.202224 1.017313 0.016233 + 2 6 0 -0.080014 0.707850 -0.022983 + 3 6 0 -0.354180 -0.696403 0.001779 + 4 8 0 1.846896 -0.186691 -0.010338 + 5 6 0 0.890163 -1.259037 0.005908 + 6 6 0 -1.127053 1.787928 0.001727 + 7 1 0 -1.157407 2.282864 0.977309 + 8 1 0 -0.919435 2.553987 -0.750292 + 9 1 0 -2.114496 1.367762 -0.197075 + 10 6 0 -1.694094 -1.367490 0.000828 + 11 1 0 -2.270735 -1.093190 -0.888389 + 12 1 0 -1.588635 -2.454856 0.009838 + 13 1 0 -2.284266 -1.079524 0.876790 + 14 1 0 1.335297 -2.241793 0.017344 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6913025 3.1669898 1.7415810 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 291.7000333077 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 291.6945880357 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.990516653 A.U. after 13 cycles + Convg = 0.3422D-08 -V/T = 2.0071 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7246506272D-01 E2= -0.4436714447D-01 + alpha-beta T2 = 0.3978052215D+00 E2= -0.2448996921D+00 + beta-beta T2 = 0.7246506272D-01 E2= -0.4436714447D-01 + E2(B2PLYPD) = -0.3336339811D+00 E(B2PLYPD) = -0.32432415063411D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.80D-03 Max=7.64D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=2.34D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=7.03D-04 Max=2.08D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.62D-04 Max=9.71D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.27D-04 Max=1.95D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=6.43D-05 Max=9.16D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=2.05D-05 Max=5.33D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=1.38D-05 Max=3.17D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.46D-06 Max=4.53D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-06 Max=1.55D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.27D-07 Max=7.85D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-07 Max=1.15D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=4.99D-08 Max=3.73D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.41D-08 Max=1.78D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=3.66D-09 Max=5.81D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.11D-09 Max=1.16D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=3.74D-10 Max=3.06D-09 + LinEq1: Iter= 17 NonCon= 1 RMS=1.17D-10 Max=1.39D-09 + LinEq1: Iter= 18 NonCon= 0 RMS=3.26D-11 Max=3.58D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.018615420 -0.001923731 -0.007777326 + 2 6 -0.008927183 0.020200640 0.007231318 + 3 6 0.010881828 -0.011974304 -0.002446416 + 4 8 -0.022236729 -0.043394036 0.005923721 + 5 6 0.038056229 0.035552657 -0.001961798 + 6 6 0.002530223 0.000715216 -0.000522484 + 7 1 -0.000402556 -0.000313559 0.000193594 + 8 1 0.000202771 -0.000457089 0.000164076 + 9 1 -0.000514439 -0.000105066 -0.000293966 + 10 6 0.000593097 0.001103790 -0.000043088 + 11 1 -0.000105577 0.000033929 -0.000045835 + 12 1 0.000463149 -0.000130223 -0.000016848 + 13 1 0.000183314 0.000083111 0.000022818 + 14 1 -0.002108707 0.000608665 -0.000427766 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.043394036 RMS 0.012307819 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.132092420 RMS 0.029886372 + Search for a local minimum. + Step number 11 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 4 6 7 9 8 + 10 11 + DE= -1.09D-03 DEPred=-1.86D-03 R= 5.86D-01 + SS= 1.41D+00 RLast= 2.03D-01 DXNew= 3.0000D-01 6.0804D-01 + Trust test= 5.86D-01 RLast= 2.03D-01 DXMaxT set to 3.00D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00952 0.01033 0.01040 0.01349 0.04257 + Eigenvalues --- 0.06384 0.07330 0.07402 0.07436 0.07489 + Eigenvalues --- 0.13183 0.15990 0.15998 0.16001 0.16016 + Eigenvalues --- 0.16111 0.16648 0.18632 0.24621 0.26812 + Eigenvalues --- 0.32410 0.34298 0.34303 0.34306 0.34395 + Eigenvalues --- 0.34403 0.34450 0.34906 0.36065 0.37933 + Eigenvalues --- 0.48184 0.60591 0.71515 0.87283 2.51700 + Eigenvalues --- 28.403421000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-2.25110797D-03 EMin= 9.52468485D-03 + Quartic linear search produced a step of -0.22946. + Iteration 1 RMS(Cart)= 0.02136388 RMS(Int)= 0.00027478 + Iteration 2 RMS(Cart)= 0.00037289 RMS(Int)= 0.00002839 + Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002839 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.49375 -0.03553 0.00052 -0.00843 -0.00791 2.48584 + R2 2.58135 0.03972 -0.00358 0.01272 0.00913 2.59048 + R3 2.70416 -0.04652 0.00769 -0.01124 -0.00355 2.70061 + R4 2.84306 -0.00090 -0.00019 -0.00019 -0.00037 2.84269 + R5 2.58068 0.00041 -0.00065 -0.00209 -0.00273 2.57794 + R6 2.83190 -0.00125 0.00106 -0.00284 -0.00178 2.83012 + R7 2.03888 -0.00077 -0.00011 -0.00029 -0.00040 2.03848 + R8 2.06806 -0.00002 -0.00008 0.00020 0.00012 2.06818 + R9 2.06619 -0.00030 -0.00020 0.00034 0.00014 2.06634 + R10 2.06240 0.00056 0.00015 0.00014 0.00030 2.06270 + R11 2.06876 0.00010 -0.00003 0.00037 0.00034 2.06910 + R12 2.06454 0.00001 0.00019 -0.00039 -0.00021 2.06433 + R13 2.06883 -0.00002 -0.00003 0.00026 0.00023 2.06906 + A1 1.82481 -0.07215 0.00272 -0.00695 -0.00423 1.82059 + A2 1.99959 -0.13209 -0.00169 -0.00314 -0.00475 1.99484 + A3 2.10294 0.06349 -0.00021 -0.00293 -0.00307 2.09988 + A4 2.17837 0.06880 0.00236 0.00520 0.00763 2.18599 + A5 1.80264 -0.08434 -0.00169 0.00375 0.00205 1.80469 + A6 2.22780 0.04122 -0.00232 0.01393 0.01161 2.23941 + A7 2.25263 0.04312 0.00397 -0.01778 -0.01382 2.23880 + A8 2.42072 -0.00419 0.00359 -0.01575 -0.01216 2.40856 + A9 1.93759 -0.00003 0.00013 -0.00153 -0.00140 1.93619 + A10 1.93857 -0.00053 -0.00110 0.00336 0.00227 1.94084 + A11 1.92868 -0.00007 0.00082 -0.00287 -0.00204 1.92664 + A12 1.87710 0.00042 0.00065 -0.00149 -0.00083 1.87627 + A13 1.88747 0.00000 -0.00038 0.00160 0.00122 1.88869 + A14 1.89257 0.00024 -0.00012 0.00098 0.00085 1.89343 + A15 1.93829 0.00028 -0.00043 0.00410 0.00366 1.94195 + A16 1.93842 -0.00068 0.00157 -0.00821 -0.00664 1.93178 + A17 1.94304 -0.00019 -0.00054 0.00407 0.00353 1.94657 + A18 1.88276 0.00021 -0.00032 0.00062 0.00030 1.88306 + A19 1.87555 0.00005 -0.00005 -0.00099 -0.00105 1.87450 + A20 1.88308 0.00036 -0.00027 0.00045 0.00019 1.88327 + D1 0.06046 -0.01195 -0.02475 -0.01042 -0.03522 0.02524 + D2 3.13284 -0.00641 -0.01452 -0.02326 -0.03772 3.09511 + D3 -0.04158 0.00157 0.01860 0.00269 0.02123 -0.02035 + D4 3.11514 0.00170 0.02067 0.00951 0.03024 -3.13780 + D5 -3.11052 -0.00348 0.00792 0.01655 0.02441 -3.08612 + D6 0.04620 -0.00335 0.00998 0.02337 0.03341 0.07961 + D7 -1.20523 0.00075 -0.00230 -0.02182 -0.02410 -1.22932 + D8 0.88248 0.00090 -0.00211 -0.02248 -0.02458 0.85790 + D9 2.98375 0.00081 -0.00245 -0.02094 -0.02337 2.96038 + D10 1.85968 -0.00143 0.00897 -0.03643 -0.02748 1.83220 + D11 -2.33580 -0.00127 0.00915 -0.03709 -0.02796 -2.36375 + D12 -0.23453 -0.00137 0.00882 -0.03555 -0.02675 -0.26128 + D13 -3.13714 0.00039 0.00115 0.00628 0.00737 -3.12977 + D14 -0.01098 0.00021 -0.00109 -0.00029 -0.00132 -0.01231 + D15 1.03312 -0.00056 -0.00165 -0.00199 -0.00362 1.02950 + D16 3.12833 -0.00056 -0.00130 -0.00395 -0.00524 3.12309 + D17 -1.05605 -0.00068 -0.00095 -0.00619 -0.00713 -1.06318 + D18 -2.08950 0.00065 0.00105 0.00628 0.00732 -2.08218 + D19 0.00570 0.00065 0.00140 0.00432 0.00571 0.01141 + D20 2.10451 0.00052 0.00176 0.00208 0.00382 2.10832 + Item Value Threshold Converged? + Maximum Force 0.132092 0.000450 NO + RMS Force 0.029886 0.000300 NO + Maximum Displacement 0.071854 0.001800 NO + RMS Displacement 0.021410 0.001200 NO + Predicted change in Energy=-1.242620D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.558683 0.448843 -0.037844 + 2 6 0 0.252281 0.602796 -0.042467 + 3 6 0 -0.484177 -0.620933 0.006971 + 4 8 0 1.739715 -0.909825 -0.017648 + 5 6 0 0.489888 -1.575980 0.016766 + 6 6 0 -0.350008 1.980691 -0.003366 + 7 1 0 -0.199909 2.445439 0.976055 + 8 1 0 0.108200 2.633923 -0.751019 + 9 1 0 -1.423107 1.932277 -0.197173 + 10 6 0 -1.969707 -0.810912 0.011755 + 11 1 0 -2.428475 -0.376663 -0.882566 + 12 1 0 -2.222733 -1.873311 0.036569 + 13 1 0 -2.432966 -0.334169 0.881765 + 14 1 0 0.556989 -2.652388 0.038428 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.315450 0.000000 + 3 C 2.306449 1.429101 0.000000 + 4 O 1.370824 2.121579 2.242712 0.000000 + 5 C 2.290243 2.192494 1.364189 1.416691 0.000000 + 6 C 2.447621 1.504286 2.605103 3.566823 3.654551 + 7 H 2.847285 2.153415 3.228401 4.000922 4.191403 + 8 H 2.717921 2.155987 3.394046 3.969612 4.296331 + 9 H 3.334222 2.144383 2.728030 4.255962 4.001648 + 10 C 3.746863 2.634150 1.497637 3.710857 2.575842 + 11 H 4.158419 2.975158 2.152032 4.290239 3.280854 + 12 H 4.438135 3.501864 2.142873 4.078264 2.728939 + 13 H 4.170377 2.990428 2.155290 4.307155 3.291412 + 14 H 3.259884 3.270415 2.282942 2.106777 1.078716 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094434 0.000000 + 8 H 1.093458 1.764438 0.000000 + 9 H 1.091534 1.770879 1.773120 0.000000 + 10 C 3.227492 3.829606 4.094681 2.804908 0.000000 + 11 H 3.263455 4.047869 3.938992 2.609930 1.094921 + 12 H 4.285094 4.860664 5.135046 3.895707 1.092396 + 13 H 3.237399 3.566743 4.234747 2.705679 1.094902 + 14 H 4.721209 5.238309 5.363742 4.999544 3.126650 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.768359 0.000000 + 13 H 1.764849 1.768477 0.000000 + 14 H 3.865250 2.886836 3.876234 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.184404 1.032014 -0.011490 + 2 6 0 -0.091278 0.711457 -0.028473 + 3 6 0 -0.344723 -0.694611 0.004181 + 4 8 0 1.836638 -0.173643 0.000405 + 5 6 0 0.905214 -1.240971 0.016900 + 6 6 0 -1.144473 1.784672 0.014710 + 7 1 0 -1.176330 2.261935 0.999084 + 8 1 0 -0.943303 2.566078 -0.723251 + 9 1 0 -2.128817 1.359954 -0.190543 + 10 6 0 -1.665571 -1.400395 -0.007824 + 11 1 0 -2.242503 -1.148114 -0.903566 + 12 1 0 -1.524401 -2.483537 0.006416 + 13 1 0 -2.274172 -1.128832 0.860893 + 14 1 0 1.350579 -2.223352 0.031196 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6643514 3.2020434 1.7461178 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.1936941661 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.1882928987 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.993268136 A.U. after 12 cycles + Convg = 0.6833D-08 -V/T = 2.0070 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7201507572D-01 E2= -0.4427552578D-01 + alpha-beta T2 = 0.3951246860D+00 E2= -0.2443315433D+00 + beta-beta T2 = 0.7201507572D-01 E2= -0.4427552578D-01 + E2(B2PLYPD) = -0.3328825949D+00 E(B2PLYPD) = -0.32432615073037D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=7.72D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.41D-03 Max=2.33D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.83D-04 Max=2.00D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.52D-04 Max=9.56D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.20D-04 Max=1.79D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.99D-05 Max=8.47D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.71D-05 Max=3.56D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=1.21D-05 Max=3.33D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.33D-06 Max=4.86D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-06 Max=1.42D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.38D-07 Max=8.57D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.27D-07 Max=1.50D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=5.62D-08 Max=7.11D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.87D-08 Max=2.96D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.56D-09 Max=4.43D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.26D-09 Max=1.15D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.18D-10 Max=4.01D-09 + LinEq1: Iter= 17 NonCon= 1 RMS=1.19D-10 Max=8.64D-10 + LinEq1: Iter= 18 NonCon= 0 RMS=3.15D-11 Max=3.64D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.013765581 -0.004384894 -0.002797049 + 2 6 -0.011968761 0.020387549 0.005344590 + 3 6 0.006126790 -0.011739964 -0.002035012 + 4 8 -0.012887397 -0.039144649 0.002367903 + 5 6 0.033158557 0.033259913 -0.001662394 + 6 6 0.001695638 0.000404108 -0.001679045 + 7 1 -0.000470041 -0.000596745 0.000199360 + 8 1 0.000215312 -0.000624061 0.000125540 + 9 1 -0.000553904 0.000179732 -0.000271931 + 10 6 -0.000122897 0.001952616 0.000424780 + 11 1 0.000049047 0.000020763 -0.000058676 + 12 1 -0.000004449 -0.000148775 0.000000772 + 13 1 0.000166310 0.000030079 0.000062423 + 14 1 -0.001638624 0.000404327 -0.000021260 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.039144649 RMS 0.010812519 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.108556275 RMS 0.024520566 + Search for a local minimum. + Step number 12 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 4 6 7 9 8 + 10 11 12 + DE= -2.00D-03 DEPred=-1.24D-03 R= 1.61D+00 + SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1196D-01 + Trust test= 1.61D+00 RLast= 1.04D-01 DXMaxT set to 3.12D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00869 0.01020 0.01033 0.01351 0.04266 + Eigenvalues --- 0.07291 0.07319 0.07409 0.07458 0.08001 + Eigenvalues --- 0.14979 0.15991 0.15998 0.16001 0.16092 + Eigenvalues --- 0.16162 0.16879 0.22541 0.24896 0.27414 + Eigenvalues --- 0.32682 0.34297 0.34302 0.34308 0.34401 + Eigenvalues --- 0.34414 0.34468 0.34946 0.36637 0.37960 + Eigenvalues --- 0.48750 0.61468 0.69982 0.86431 2.85001 + Eigenvalues --- 9.365131000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-3.33292365D-03 EMin= 8.69023941D-03 + Quartic linear search produced a step of 1.55907. + Iteration 1 RMS(Cart)= 0.06093670 RMS(Int)= 0.00189255 + Iteration 2 RMS(Cart)= 0.00215951 RMS(Int)= 0.00007544 + Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00007540 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007540 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.48584 -0.02138 -0.01233 -0.00360 -0.01593 2.46991 + R2 2.59048 0.03713 0.01424 0.03156 0.04579 2.63628 + R3 2.70061 -0.03992 -0.00554 0.00455 -0.00099 2.69962 + R4 2.84269 -0.00098 -0.00058 -0.00107 -0.00165 2.84104 + R5 2.57794 -0.00108 -0.00426 -0.00095 -0.00521 2.57273 + R6 2.83012 -0.00032 -0.00277 0.00193 -0.00084 2.82929 + R7 2.03848 -0.00050 -0.00062 0.00134 0.00071 2.03919 + R8 2.06818 -0.00014 0.00019 -0.00055 -0.00035 2.06783 + R9 2.06634 -0.00037 0.00022 -0.00129 -0.00107 2.06527 + R10 2.06270 0.00058 0.00046 0.00187 0.00233 2.06503 + R11 2.06910 0.00004 0.00052 0.00049 0.00101 2.07011 + R12 2.06433 0.00014 -0.00032 0.00061 0.00029 2.06461 + R13 2.06906 -0.00001 0.00037 0.00055 0.00092 2.06998 + A1 1.82059 -0.04649 -0.00659 0.00982 0.00323 1.82382 + A2 1.99484 -0.10856 -0.00741 -0.01367 -0.02110 1.97374 + A3 2.09988 0.05294 -0.00478 0.00621 0.00141 2.10128 + A4 2.18599 0.05576 0.01189 0.00698 0.01884 2.20483 + A5 1.80469 -0.07530 0.00319 -0.00430 -0.00114 1.80355 + A6 2.23941 0.03500 0.01809 0.01640 0.03445 2.27386 + A7 2.23880 0.04031 -0.02155 -0.01201 -0.03359 2.20522 + A8 2.40856 -0.00329 -0.01896 -0.03632 -0.05529 2.35327 + A9 1.93619 -0.00037 -0.00218 -0.00733 -0.00952 1.92667 + A10 1.94084 -0.00073 0.00353 -0.00167 0.00186 1.94270 + A11 1.92664 0.00042 -0.00319 0.00272 -0.00048 1.92616 + A12 1.87627 0.00067 -0.00130 0.00400 0.00270 1.87896 + A13 1.88869 -0.00010 0.00190 0.00023 0.00211 1.89080 + A14 1.89343 0.00015 0.00133 0.00231 0.00364 1.89706 + A15 1.94195 -0.00005 0.00570 0.00342 0.00909 1.95104 + A16 1.93178 0.00002 -0.01035 -0.00375 -0.01406 1.91771 + A17 1.94657 -0.00024 0.00550 0.00503 0.01050 1.95707 + A18 1.88306 0.00005 0.00047 -0.00099 -0.00049 1.88257 + A19 1.87450 0.00014 -0.00163 -0.00251 -0.00424 1.87026 + A20 1.88327 0.00010 0.00029 -0.00147 -0.00114 1.88213 + D1 0.02524 -0.00433 -0.05491 0.03929 -0.01573 0.00952 + D2 3.09511 -0.00024 -0.05882 0.03252 -0.02619 3.06893 + D3 -0.02035 0.00174 0.03311 -0.02953 0.00342 -0.01693 + D4 -3.13780 0.00113 0.04715 -0.03307 0.01426 -3.12354 + D5 -3.08612 -0.00195 0.03805 -0.02227 0.01560 -3.07052 + D6 0.07961 -0.00256 0.05210 -0.02581 0.02644 0.10605 + D7 -1.22932 0.00089 -0.03757 -0.05999 -0.09751 -1.32683 + D8 0.85790 0.00100 -0.03832 -0.06092 -0.09919 0.75871 + D9 2.96038 0.00098 -0.03644 -0.05730 -0.09370 2.86668 + D10 1.83220 -0.00163 -0.04284 -0.06844 -0.11131 1.72089 + D11 -2.36375 -0.00152 -0.04358 -0.06937 -0.11300 -2.47675 + D12 -0.26128 -0.00154 -0.04170 -0.06575 -0.10750 -0.36878 + D13 -3.12977 -0.00023 0.01149 -0.00005 0.01120 -3.11857 + D14 -0.01231 0.00027 -0.00207 0.00403 0.00220 -0.01011 + D15 1.02950 -0.00039 -0.00564 0.00250 -0.00306 1.02644 + D16 3.12309 -0.00035 -0.00816 0.00101 -0.00712 3.11597 + D17 -1.06318 -0.00037 -0.01111 -0.00003 -0.01116 -1.07434 + D18 -2.08218 0.00034 0.01142 -0.00214 0.00929 -2.07289 + D19 0.01141 0.00039 0.00890 -0.00364 0.00523 0.01664 + D20 2.10832 0.00036 0.00595 -0.00468 0.00119 2.10951 + Item Value Threshold Converged? + Maximum Force 0.108556 0.000450 NO + RMS Force 0.024521 0.000300 NO + Maximum Displacement 0.165121 0.001800 NO + RMS Displacement 0.061149 0.001200 NO + Predicted change in Energy=-3.007722D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.540695 0.446472 -0.074812 + 2 6 0 0.245961 0.624693 -0.060851 + 3 6 0 -0.487261 -0.599312 0.010036 + 4 8 0 1.703177 -0.938184 -0.024678 + 5 6 0 0.487707 -1.549520 0.015859 + 6 6 0 -0.330354 2.012334 -0.010238 + 7 1 0 -0.241594 2.425430 0.999143 + 8 1 0 0.195579 2.685894 -0.691505 + 9 1 0 -1.388480 1.994736 -0.282642 + 10 6 0 -1.964342 -0.843339 0.026590 + 11 1 0 -2.453085 -0.440101 -0.867027 + 12 1 0 -2.163082 -1.917087 0.061602 + 13 1 0 -2.448798 -0.383934 0.894990 + 14 1 0 0.498555 -2.628294 0.039759 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.307018 0.000000 + 3 C 2.283303 1.428576 0.000000 + 4 O 1.395058 2.137142 2.216768 0.000000 + 5 C 2.258537 2.188956 1.361430 1.361155 0.000000 + 6 C 2.440680 1.503412 2.616434 3.583436 3.654683 + 7 H 2.871622 2.145682 3.191826 4.017990 4.159201 + 8 H 2.684150 2.156110 3.427975 3.981389 4.304003 + 9 H 3.319696 2.144203 2.761692 4.269299 4.021310 + 10 C 3.736199 2.654846 1.497195 3.669104 2.551735 + 11 H 4.167001 3.011405 2.158484 4.269913 3.264745 + 12 H 4.395792 3.504159 2.132502 3.989193 2.676543 + 13 H 4.188812 3.031945 2.162674 4.288576 3.279410 + 14 H 3.248595 3.264330 2.255988 2.076473 1.079093 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094247 0.000000 + 8 H 1.092892 1.765574 0.000000 + 9 H 1.092769 1.773081 1.775982 0.000000 + 10 C 3.290310 3.820808 4.199572 2.912372 0.000000 + 11 H 3.354775 4.072414 4.100985 2.720904 1.095455 + 12 H 4.336405 4.840305 5.226652 4.002608 1.092547 + 13 H 3.324055 3.574230 4.351269 2.858174 1.095386 + 14 H 4.714342 5.196957 5.372815 5.003723 3.041726 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.768599 0.000000 + 13 H 1.762917 1.768256 0.000000 + 14 H 3.784525 2.755105 3.802034 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.048736 -1.152796 -0.026079 + 2 6 0 0.182189 -0.713448 -0.035632 + 3 6 0 0.268575 0.711919 0.005560 + 4 8 0 -1.831282 0.001540 0.010168 + 5 6 0 -1.034730 1.105247 0.019008 + 6 6 0 1.334410 -1.677537 0.020659 + 7 1 0 1.458348 -2.064606 1.036628 + 8 1 0 1.170599 -2.531301 -0.641659 + 9 1 0 2.261665 -1.179376 -0.272900 + 10 6 0 1.466419 1.609979 -0.010237 + 11 1 0 2.075406 1.459725 -0.908335 + 12 1 0 1.147601 2.654822 0.007559 + 13 1 0 2.118526 1.443374 0.853979 + 14 1 0 -1.541916 2.057658 0.029794 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.5899581 3.2715169 1.7493268 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.9186085937 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.9133317284 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.998259992 A.U. after 16 cycles + Convg = 0.2862D-08 -V/T = 2.0067 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7113529643D-01 E2= -0.4407274099D-01 + alpha-beta T2 = 0.3900045942D+00 E2= -0.2432016843D+00 + beta-beta T2 = 0.7113529643D-01 E2= -0.4407274099D-01 + E2(B2PLYPD) = -0.3313471663D+00 E(B2PLYPD) = -0.32432960715815D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.69D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.25D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.75D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.39D-04 Max=9.16D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.12D-04 Max=2.05D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.34D-05 Max=5.75D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-05 Max=1.92D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=4.72D-06 Max=7.79D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=2.55D-06 Max=6.45D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-06 Max=1.02D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=6.03D-07 Max=9.55D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.62D-07 Max=2.02D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.63D-08 Max=5.72D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=2.10D-08 Max=1.88D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.74D-09 Max=3.95D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.42D-09 Max=1.30D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.78D-10 Max=5.10D-09 + LinEq1: Iter= 17 NonCon= 1 RMS=1.21D-10 Max=1.02D-09 + LinEq1: Iter= 18 NonCon= 0 RMS=3.05D-11 Max=3.48D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002822451 -0.008159588 -0.000293614 + 2 6 -0.017461118 0.012581311 0.005151937 + 3 6 -0.002714139 -0.009491810 -0.002404407 + 4 8 0.007222975 -0.014428483 -0.001418798 + 5 6 0.010877372 0.017053506 0.000036833 + 6 6 0.000630607 -0.000648744 -0.002027540 + 7 1 -0.000838971 -0.000217459 0.000193587 + 8 1 0.000425423 -0.000798765 0.000039046 + 9 1 0.000113630 0.000292139 -0.000077781 + 10 6 -0.001474119 0.004006809 0.000358599 + 11 1 0.000429274 -0.000043848 -0.000129766 + 12 1 -0.000757569 -0.000085269 -0.000022563 + 13 1 0.000656302 0.000016649 0.000169168 + 14 1 0.000067882 -0.000076448 0.000425299 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.017461118 RMS 0.005701998 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.029419821 RMS 0.007743202 + Search for a local minimum. + Step number 13 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 7 9 8 10 11 + 12 13 + DE= -3.46D-03 DEPred=-3.01D-03 R= 1.15D+00 + SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.2465D-01 8.2960D-01 + Trust test= 1.15D+00 RLast= 2.77D-01 DXMaxT set to 5.25D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00864 0.01033 0.01035 0.01365 0.04271 + Eigenvalues --- 0.07234 0.07337 0.07426 0.07522 0.08080 + Eigenvalues --- 0.15568 0.15990 0.15998 0.16004 0.16119 + Eigenvalues --- 0.16148 0.16803 0.22851 0.26045 0.27350 + Eigenvalues --- 0.32441 0.34298 0.34302 0.34308 0.34401 + Eigenvalues --- 0.34414 0.34470 0.34987 0.36045 0.37999 + Eigenvalues --- 0.48160 0.57987 0.72758 0.86031 2.82061 + Eigenvalues --- 7.689211000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-1.27726735D-03 EMin= 8.63637863D-03 + Quartic linear search produced a step of 0.17836. + Iteration 1 RMS(Cart)= 0.03139301 RMS(Int)= 0.00082042 + Iteration 2 RMS(Cart)= 0.00093509 RMS(Int)= 0.00013866 + Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013866 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.46991 0.01305 -0.00284 0.00478 0.00194 2.47184 + R2 2.63628 0.01511 0.00817 0.00962 0.01779 2.65406 + R3 2.69962 -0.01346 -0.00018 0.00193 0.00175 2.70137 + R4 2.84104 -0.00145 -0.00029 -0.00316 -0.00346 2.83758 + R5 2.57273 -0.00401 -0.00093 -0.00150 -0.00243 2.57030 + R6 2.82929 0.00050 -0.00015 -0.00016 -0.00031 2.82898 + R7 2.03919 0.00009 0.00013 0.00080 0.00093 2.04012 + R8 2.06783 0.00003 -0.00006 0.00032 0.00025 2.06808 + R9 2.06527 -0.00031 -0.00019 -0.00057 -0.00076 2.06451 + R10 2.06503 -0.00009 0.00042 -0.00062 -0.00021 2.06483 + R11 2.07011 -0.00010 0.00018 -0.00017 0.00001 2.07012 + R12 2.06461 0.00022 0.00005 0.00026 0.00031 2.06492 + R13 2.06998 -0.00015 0.00016 -0.00027 -0.00011 2.06987 + A1 1.82382 0.01459 0.00058 0.01153 0.01211 1.83593 + A2 1.97374 -0.02507 -0.00376 -0.00492 -0.00921 1.96453 + A3 2.10128 0.01230 0.00025 0.00145 0.00117 2.10246 + A4 2.20483 0.01289 0.00336 0.00819 0.01103 2.21586 + A5 1.80355 -0.02942 -0.00020 -0.00311 -0.00338 1.80016 + A6 2.27386 0.00788 0.00614 -0.00906 -0.00298 2.27088 + A7 2.20522 0.02157 -0.00599 0.01290 0.00684 2.21205 + A8 2.35327 0.00013 -0.00986 -0.00802 -0.01788 2.33539 + A9 1.92667 0.00036 -0.00170 0.00225 0.00055 1.92722 + A10 1.94270 -0.00127 0.00033 -0.00436 -0.00403 1.93867 + A11 1.92616 0.00048 -0.00009 -0.00035 -0.00044 1.92572 + A12 1.87896 0.00062 0.00048 0.00248 0.00296 1.88192 + A13 1.89080 -0.00044 0.00038 -0.00148 -0.00110 1.88970 + A14 1.89706 0.00027 0.00065 0.00158 0.00223 1.89929 + A15 1.95104 -0.00061 0.00162 -0.00203 -0.00042 1.95062 + A16 1.91771 0.00133 -0.00251 0.00365 0.00115 1.91886 + A17 1.95707 -0.00102 0.00187 -0.00336 -0.00149 1.95557 + A18 1.88257 -0.00023 -0.00009 -0.00003 -0.00011 1.88246 + A19 1.87026 0.00065 -0.00076 0.00166 0.00089 1.87115 + A20 1.88213 -0.00010 -0.00020 0.00022 0.00003 1.88215 + D1 0.00952 0.00140 -0.00281 -0.00969 -0.01227 -0.00276 + D2 3.06893 0.00333 -0.00467 0.04870 0.04381 3.11274 + D3 -0.01693 0.00214 0.00061 0.02097 0.02148 0.00455 + D4 -3.12354 0.00095 0.00254 -0.00199 0.00058 -3.12296 + D5 -3.07052 0.00027 0.00278 -0.04113 -0.03837 -3.10889 + D6 0.10605 -0.00092 0.00472 -0.06408 -0.05926 0.04679 + D7 -1.32683 -0.00059 -0.01739 -0.06878 -0.08627 -1.41310 + D8 0.75871 -0.00040 -0.01769 -0.06702 -0.08481 0.67391 + D9 2.86668 -0.00058 -0.01671 -0.06816 -0.08497 2.78172 + D10 1.72089 -0.00027 -0.01985 -0.00280 -0.02256 1.69833 + D11 -2.47675 -0.00009 -0.02015 -0.00104 -0.02110 -2.49785 + D12 -0.36878 -0.00026 -0.01917 -0.00218 -0.02126 -0.39004 + D13 -3.11857 -0.00072 0.00200 -0.01357 -0.01164 -3.13021 + D14 -0.01011 0.00011 0.00039 0.00760 0.00805 -0.00205 + D15 1.02644 0.00005 -0.00055 0.01179 0.01127 1.03771 + D16 3.11597 0.00026 -0.00127 0.01287 0.01162 3.12759 + D17 -1.07434 0.00036 -0.00199 0.01344 0.01146 -1.06288 + D18 -2.07289 -0.00042 0.00166 -0.01552 -0.01388 -2.08677 + D19 0.01664 -0.00022 0.00093 -0.01444 -0.01352 0.00312 + D20 2.10951 -0.00011 0.00021 -0.01387 -0.01369 2.09582 + Item Value Threshold Converged? + Maximum Force 0.029420 0.000450 NO + RMS Force 0.007743 0.000300 NO + Maximum Displacement 0.126911 0.001800 NO + RMS Displacement 0.031370 0.001200 NO + Predicted change in Energy=-7.834292D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.534722 0.443427 -0.072040 + 2 6 0 0.240239 0.628018 -0.037169 + 3 6 0 -0.487898 -0.601191 0.011210 + 4 8 0 1.708674 -0.949935 -0.043458 + 5 6 0 0.493878 -1.542516 0.008083 + 6 6 0 -0.330382 2.016796 -0.016208 + 7 1 0 -0.299910 2.426882 0.997977 + 8 1 0 0.240062 2.685778 -0.664741 + 9 1 0 -1.370806 2.004903 -0.349800 + 10 6 0 -1.964311 -0.847176 0.039489 + 11 1 0 -2.462319 -0.431381 -0.843200 + 12 1 0 -2.162808 -1.921485 0.061266 + 13 1 0 -2.438767 -0.400364 0.919825 + 14 1 0 0.494302 -2.621967 0.024993 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.308043 0.000000 + 3 C 2.277971 1.429504 0.000000 + 4 O 1.404469 2.155523 2.224756 0.000000 + 5 C 2.243601 2.185772 1.360142 1.352604 0.000000 + 6 C 2.440742 1.501583 2.622865 3.599998 3.653587 + 7 H 2.906012 2.144574 3.190341 4.064713 4.167266 + 8 H 2.656233 2.151330 3.433803 3.970041 4.289007 + 9 H 3.310204 2.142198 2.775172 4.278797 4.023593 + 10 C 3.731130 2.653699 1.497032 3.675358 2.554834 + 11 H 4.163690 3.012613 2.158053 4.278513 3.270842 + 12 H 4.391163 3.504896 2.133308 3.992900 2.684107 + 13 H 4.181435 3.024977 2.161435 4.293158 3.276613 + 14 H 3.238600 3.260493 2.246874 2.067625 1.079584 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094381 0.000000 + 8 H 1.092492 1.767266 0.000000 + 9 H 1.092661 1.772396 1.776985 0.000000 + 10 C 3.297751 3.795838 4.223383 2.939073 0.000000 + 11 H 3.350021 4.029344 4.129333 2.714834 1.095463 + 12 H 4.344404 4.822459 5.246689 4.026507 1.092710 + 13 H 3.341274 3.546003 4.383064 2.921951 1.095327 + 14 H 4.711679 5.202725 5.358407 5.002701 3.032305 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.768665 0.000000 + 13 H 1.763455 1.768357 0.000000 + 14 H 3.780746 2.748131 3.786705 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.983864 -1.200519 -0.016055 + 2 6 0 0.226074 -0.703517 -0.012041 + 3 6 0 0.231749 0.725885 0.004030 + 4 8 0 -1.839281 -0.086745 0.001323 + 5 6 0 -1.091511 1.040278 0.015316 + 6 6 0 1.421904 -1.611403 0.009969 + 7 1 0 1.619879 -1.957495 1.029133 + 8 1 0 1.258577 -2.491537 -0.616312 + 9 1 0 2.307309 -1.081941 -0.350081 + 10 6 0 1.380256 1.686036 -0.007998 + 11 1 0 2.005861 1.559811 -0.898348 + 12 1 0 1.007426 2.713164 -0.003317 + 13 1 0 2.029913 1.560892 0.864942 + 14 1 0 -1.638496 1.971022 0.020132 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.5872110 3.2633082 1.7460143 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.7824665858 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.7772175758 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.999328819 A.U. after 12 cycles + Convg = 0.7872D-08 -V/T = 2.0067 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7111379049D-01 E2= -0.4405947630D-01 + alpha-beta T2 = 0.3899258595D+00 E2= -0.2431901039D+00 + beta-beta T2 = 0.7111379049D-01 E2= -0.4405947630D-01 + E2(B2PLYPD) = -0.3313090565D+00 E(B2PLYPD) = -0.32433063787539D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.73D-03 Max=7.71D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.26D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.73D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.43D-04 Max=9.25D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=2.23D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.37D-05 Max=5.98D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.33D-05 Max=2.63D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=6.67D-06 Max=1.08D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.15D-06 Max=6.32D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-06 Max=1.38D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=6.07D-07 Max=8.73D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.64D-07 Max=2.05D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.69D-08 Max=5.92D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=2.08D-08 Max=1.91D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.62D-09 Max=3.79D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.44D-09 Max=1.30D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.84D-10 Max=5.31D-09 + LinEq1: Iter= 17 NonCon= 1 RMS=1.06D-10 Max=9.10D-10 + LinEq1: Iter= 18 NonCon= 0 RMS=2.27D-11 Max=2.90D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.007307696 -0.005873435 -0.000325398 + 2 6 -0.013053414 0.006350039 0.000152818 + 3 6 -0.002488723 -0.006470171 0.000415996 + 4 8 0.003041662 -0.003319562 0.000212109 + 5 6 0.005894613 0.007312197 -0.001125677 + 6 6 0.000653478 -0.000676292 -0.000032585 + 7 1 -0.000929495 0.000143547 0.000099338 + 8 1 0.000460368 -0.000718601 0.000172853 + 9 1 0.000006460 0.000214856 -0.000100339 + 10 6 -0.001108188 0.003294735 0.000450826 + 11 1 0.000412419 -0.000009858 -0.000136900 + 12 1 -0.000727326 -0.000028645 -0.000063526 + 13 1 0.000530963 0.000002607 0.000124422 + 14 1 -0.000000514 -0.000221417 0.000156061 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013053414 RMS 0.003354975 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.011901176 RMS 0.003386160 + Search for a local minimum. + Step number 14 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 8 10 11 12 13 + 14 + DE= -1.03D-03 DEPred=-7.83D-04 R= 1.32D+00 + SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.8235D-01 5.4541D-01 + Trust test= 1.32D+00 RLast= 1.82D-01 DXMaxT set to 5.45D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00787 0.01028 0.01035 0.01405 0.04270 + Eigenvalues --- 0.07243 0.07365 0.07440 0.07528 0.08129 + Eigenvalues --- 0.15803 0.15971 0.15999 0.16016 0.16067 + Eigenvalues --- 0.16157 0.17279 0.21324 0.25939 0.28278 + Eigenvalues --- 0.32380 0.34298 0.34302 0.34305 0.34400 + Eigenvalues --- 0.34413 0.34459 0.34878 0.36060 0.37937 + Eigenvalues --- 0.48440 0.55214 0.76370 0.90209 2.11763 + Eigenvalues --- 7.705081000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-5.13803023D-04 EMin= 7.86531576D-03 + Quartic linear search produced a step of 0.66077. + Iteration 1 RMS(Cart)= 0.03926704 RMS(Int)= 0.00130823 + Iteration 2 RMS(Cart)= 0.00135486 RMS(Int)= 0.00012126 + Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00012125 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012125 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.47184 0.01154 0.00128 0.00848 0.00976 2.48160 + R2 2.65406 0.00367 0.01175 -0.00193 0.00983 2.66389 + R3 2.70137 -0.00462 0.00116 0.00441 0.00557 2.70694 + R4 2.83758 -0.00103 -0.00228 -0.00208 -0.00436 2.83322 + R5 2.57030 -0.00065 -0.00161 0.00159 -0.00002 2.57027 + R6 2.82898 0.00035 -0.00020 0.00023 0.00003 2.82901 + R7 2.04012 0.00022 0.00061 0.00071 0.00133 2.04144 + R8 2.06808 0.00012 0.00017 0.00064 0.00080 2.06889 + R9 2.06451 -0.00030 -0.00050 -0.00078 -0.00128 2.06323 + R10 2.06483 0.00002 -0.00014 0.00006 -0.00007 2.06476 + R11 2.07012 -0.00008 0.00001 -0.00012 -0.00011 2.07001 + R12 2.06492 0.00016 0.00020 0.00024 0.00045 2.06537 + R13 2.06987 -0.00013 -0.00007 -0.00039 -0.00046 2.06941 + A1 1.83593 0.00690 0.00800 -0.00055 0.00745 1.84338 + A2 1.96453 -0.00816 -0.00609 -0.00181 -0.00826 1.95627 + A3 2.10246 0.00385 0.00078 -0.00213 -0.00172 2.10074 + A4 2.21586 0.00431 0.00729 0.00327 0.01020 2.22606 + A5 1.80016 -0.01190 -0.00224 -0.00382 -0.00615 1.79401 + A6 2.27088 0.00010 -0.00197 -0.01682 -0.01889 2.25199 + A7 2.21205 0.01180 0.00452 0.02071 0.02512 2.23717 + A8 2.33539 -0.00001 -0.01182 -0.00071 -0.01253 2.32286 + A9 1.92722 0.00088 0.00037 0.00850 0.00888 1.93609 + A10 1.93867 -0.00127 -0.00266 -0.00756 -0.01022 1.92845 + A11 1.92572 0.00030 -0.00029 -0.00007 -0.00037 1.92535 + A12 1.88192 0.00034 0.00195 0.00141 0.00338 1.88531 + A13 1.88970 -0.00056 -0.00073 -0.00332 -0.00405 1.88564 + A14 1.89929 0.00032 0.00147 0.00108 0.00253 1.90182 + A15 1.95062 -0.00065 -0.00027 -0.00310 -0.00338 1.94725 + A16 1.91886 0.00128 0.00076 0.00700 0.00776 1.92662 + A17 1.95557 -0.00082 -0.00099 -0.00500 -0.00599 1.94958 + A18 1.88246 -0.00023 -0.00007 -0.00070 -0.00077 1.88170 + A19 1.87115 0.00056 0.00059 0.00171 0.00229 1.87344 + A20 1.88215 -0.00013 0.00002 0.00017 0.00020 1.88235 + D1 -0.00276 -0.00033 -0.00811 0.00578 -0.00212 -0.00487 + D2 3.11274 -0.00024 0.02895 -0.02013 0.00861 3.12135 + D3 0.00455 -0.00062 0.01419 -0.01205 0.00193 0.00647 + D4 -3.12296 -0.00066 0.00039 -0.01778 -0.01723 -3.14019 + D5 -3.10889 -0.00069 -0.02535 0.01602 -0.00950 -3.11839 + D6 0.04679 -0.00074 -0.03916 0.01028 -0.02866 0.01813 + D7 -1.41310 -0.00038 -0.05700 -0.02428 -0.08135 -1.49444 + D8 0.67391 -0.00019 -0.05604 -0.02184 -0.07798 0.59593 + D9 2.78172 -0.00043 -0.05614 -0.02553 -0.08175 2.69997 + D10 1.69833 -0.00047 -0.01491 -0.05433 -0.06915 1.62918 + D11 -2.49785 -0.00029 -0.01394 -0.05190 -0.06578 -2.56363 + D12 -0.39004 -0.00052 -0.01405 -0.05558 -0.06955 -0.45959 + D13 -3.13021 -0.00007 -0.00769 -0.00425 -0.01213 3.14085 + D14 -0.00205 -0.00015 0.00532 0.00082 0.00633 0.00427 + D15 1.03771 -0.00025 0.00744 -0.00178 0.00573 1.04344 + D16 3.12759 -0.00011 0.00768 0.00002 0.00775 3.13535 + D17 -1.06288 0.00006 0.00757 0.00170 0.00931 -1.05357 + D18 -2.08677 -0.00011 -0.00917 -0.00847 -0.01768 -2.10445 + D19 0.00312 0.00004 -0.00894 -0.00667 -0.01566 -0.01254 + D20 2.09582 0.00020 -0.00904 -0.00499 -0.01410 2.08172 + Item Value Threshold Converged? + Maximum Force 0.011901 0.000450 NO + RMS Force 0.003386 0.000300 NO + Maximum Displacement 0.154179 0.001800 NO + RMS Displacement 0.039287 0.001200 NO + Predicted change in Energy=-4.514508D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.531379 0.440553 -0.077132 + 2 6 0 0.231829 0.625353 -0.038028 + 3 6 0 -0.487217 -0.612819 0.004648 + 4 8 0 1.716865 -0.956678 -0.054578 + 5 6 0 0.508274 -1.539573 -0.004391 + 6 6 0 -0.336203 2.012757 -0.021544 + 7 1 0 -0.381498 2.404709 0.999693 + 8 1 0 0.284598 2.687011 -0.614874 + 9 1 0 -1.349960 2.012454 -0.429118 + 10 6 0 -1.965594 -0.843203 0.054422 + 11 1 0 -2.469761 -0.413117 -0.817787 + 12 1 0 -2.183671 -1.914022 0.072364 + 13 1 0 -2.415644 -0.393987 0.945973 + 14 1 0 0.511278 -2.619650 0.016580 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.313206 0.000000 + 3 C 2.278379 1.432452 0.000000 + 4 O 1.409669 2.169891 2.231529 0.000000 + 5 C 2.230007 2.182763 1.360130 1.342750 0.000000 + 6 C 2.441880 1.499273 2.630046 3.610224 3.651366 + 7 H 2.945601 2.149219 3.179115 4.100432 4.166202 + 8 H 2.624920 2.141488 3.445052 3.954970 4.276299 + 9 H 3.301043 2.139874 2.797238 4.285026 4.031169 + 10 C 3.727487 2.644593 1.497048 3.685819 2.570682 + 11 H 4.157697 2.997504 2.155634 4.290196 3.286214 + 12 H 4.400906 3.506459 2.139082 4.018309 2.718947 + 13 H 4.161994 3.002737 2.157038 4.288981 3.280984 + 14 H 3.227108 3.257471 2.241540 2.055232 1.080285 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094807 0.000000 + 8 H 1.091812 1.769238 0.000000 + 9 H 1.092621 1.770109 1.778008 0.000000 + 10 C 3.288950 3.735215 4.239544 2.961013 0.000000 + 11 H 3.327301 3.950217 4.151922 2.699706 1.095402 + 12 H 4.340685 4.770661 5.266323 4.045216 1.092947 + 13 H 3.324543 3.460251 4.384074 2.969431 1.095082 + 14 H 4.709444 5.196898 5.348903 5.011910 3.048292 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.768313 0.000000 + 13 H 1.764694 1.768477 0.000000 + 14 H 3.801519 2.786355 3.792653 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.975183 -1.202670 -0.009016 + 2 6 0 0.236979 -0.697523 -0.008673 + 3 6 0 0.223553 0.734856 -0.003338 + 4 8 0 -1.847707 -0.095543 0.002813 + 5 6 0 -1.105557 1.023458 0.008000 + 6 6 0 1.434103 -1.600013 0.006350 + 7 1 0 1.694684 -1.887031 1.030226 + 8 1 0 1.232393 -2.511950 -0.559103 + 9 1 0 2.296700 -1.093274 -0.432925 + 10 6 0 1.377604 1.688438 -0.002883 + 11 1 0 2.012240 1.553002 -0.885380 + 12 1 0 1.018546 2.720721 -0.004507 + 13 1 0 2.012589 1.555280 0.879312 + 14 1 0 -1.659300 1.950991 0.016257 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6067559 3.2406784 1.7440389 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.6757339739 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.6705030300 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.999821622 A.U. after 12 cycles + Convg = 0.6709D-08 -V/T = 2.0067 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7115973144D-01 E2= -0.4406575039D-01 + alpha-beta T2 = 0.3901691544D+00 E2= -0.2432358105D+00 + beta-beta T2 = 0.7115973144D-01 E2= -0.4406575039D-01 + E2(B2PLYPD) = -0.3313673113D+00 E(B2PLYPD) = -0.32433118893293D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.73D-03 Max=7.67D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.28D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.73D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.41D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=2.16D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.33D-05 Max=6.09D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-05 Max=2.50D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=6.37D-06 Max=9.20D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=3.03D-06 Max=6.15D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.41D-06 Max=1.47D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.95D-07 Max=8.50D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.61D-07 Max=2.05D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.76D-08 Max=6.59D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=2.05D-08 Max=1.88D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.67D-09 Max=3.93D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.49D-09 Max=1.31D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.88D-10 Max=5.44D-09 + LinEq1: Iter= 17 NonCon= 1 RMS=1.07D-10 Max=9.40D-10 + LinEq1: Iter= 18 NonCon= 0 RMS=2.38D-11 Max=2.84D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.006094849 -0.002280119 -0.000509394 + 2 6 -0.005651967 -0.000438603 -0.000029819 + 3 6 -0.000578373 -0.001049926 0.001314855 + 4 8 0.002284043 0.005466317 -0.000080227 + 5 6 -0.001654795 -0.002565847 -0.000211925 + 6 6 0.000293751 -0.000489654 -0.000141471 + 7 1 -0.000466960 -0.000365232 0.000024353 + 8 1 0.000262874 0.000054186 0.000239347 + 9 1 -0.000092588 0.000274674 -0.000380945 + 10 6 -0.000217557 0.001546143 -0.000110188 + 11 1 0.000217278 0.000037228 -0.000041749 + 12 1 -0.000332269 0.000013707 -0.000040384 + 13 1 0.000285572 0.000017252 0.000084457 + 14 1 -0.000443858 -0.000220128 -0.000116909 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006094849 RMS 0.001734779 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.012520278 RMS 0.003143194 + Search for a local minimum. + Step number 15 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 12 13 14 15 + DE= -5.51D-04 DEPred=-4.51D-04 R= 1.22D+00 + SS= 1.41D+00 RLast= 1.94D-01 DXNew= 9.1726D-01 5.8273D-01 + Trust test= 1.22D+00 RLast= 1.94D-01 DXMaxT set to 5.83D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00600 0.01032 0.01061 0.01409 0.04274 + Eigenvalues --- 0.07273 0.07336 0.07481 0.07489 0.08107 + Eigenvalues --- 0.15228 0.15969 0.16004 0.16034 0.16047 + Eigenvalues --- 0.16212 0.17210 0.19184 0.25518 0.26916 + Eigenvalues --- 0.32286 0.34297 0.34303 0.34311 0.34401 + Eigenvalues --- 0.34421 0.34459 0.34860 0.35954 0.37947 + Eigenvalues --- 0.48910 0.58270 0.73518 0.88524 2.27692 + Eigenvalues --- 9.433731000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-2.39433891D-04 EMin= 5.99561139D-03 + Quartic linear search produced a step of 0.28090. + Iteration 1 RMS(Cart)= 0.02709314 RMS(Int)= 0.00053039 + Iteration 2 RMS(Cart)= 0.00055945 RMS(Int)= 0.00001432 + Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001431 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.48160 0.00786 0.00274 0.00466 0.00740 2.48900 + R2 2.66389 -0.00512 0.00276 -0.00422 -0.00146 2.66243 + R3 2.70694 0.00331 0.00157 -0.00329 -0.00172 2.70522 + R4 2.83322 -0.00049 -0.00123 -0.00109 -0.00232 2.83090 + R5 2.57027 0.00036 -0.00001 0.00040 0.00039 2.57067 + R6 2.82901 -0.00021 0.00001 -0.00085 -0.00084 2.82817 + R7 2.04144 0.00022 0.00037 0.00016 0.00053 2.04197 + R8 2.06889 -0.00009 0.00023 -0.00028 -0.00005 2.06883 + R9 2.06323 0.00005 -0.00036 0.00036 0.00000 2.06323 + R10 2.06476 0.00023 -0.00002 0.00053 0.00051 2.06526 + R11 2.07001 -0.00005 -0.00003 -0.00020 -0.00023 2.06978 + R12 2.06537 0.00005 0.00013 0.00009 0.00021 2.06558 + R13 2.06941 -0.00004 -0.00013 -0.00017 -0.00030 2.06910 + A1 1.84338 0.00794 0.00209 0.00083 0.00292 1.84630 + A2 1.95627 0.01252 -0.00232 -0.00017 -0.00252 1.95375 + A3 2.10074 -0.00617 -0.00048 -0.00024 -0.00074 2.09999 + A4 2.22606 -0.00635 0.00286 0.00054 0.00338 2.22944 + A5 1.79401 0.00841 -0.00173 0.00238 0.00064 1.79465 + A6 2.25199 -0.00704 -0.00531 -0.01260 -0.01793 2.23406 + A7 2.23717 -0.00137 0.00706 0.01026 0.01730 2.25448 + A8 2.32286 -0.00090 -0.00352 -0.00098 -0.00450 2.31836 + A9 1.93609 -0.00025 0.00249 -0.00197 0.00053 1.93663 + A10 1.92845 -0.00009 -0.00287 0.00066 -0.00221 1.92623 + A11 1.92535 0.00035 -0.00010 0.00214 0.00203 1.92738 + A12 1.88531 0.00018 0.00095 0.00051 0.00146 1.88677 + A13 1.88564 -0.00011 -0.00114 -0.00085 -0.00199 1.88365 + A14 1.90182 -0.00008 0.00071 -0.00054 0.00017 1.90199 + A15 1.94725 -0.00034 -0.00095 -0.00206 -0.00302 1.94423 + A16 1.92662 0.00062 0.00218 0.00423 0.00642 1.93304 + A17 1.94958 -0.00046 -0.00168 -0.00350 -0.00519 1.94439 + A18 1.88170 -0.00008 -0.00022 0.00009 -0.00012 1.88157 + A19 1.87344 0.00028 0.00064 0.00102 0.00164 1.87508 + A20 1.88235 -0.00003 0.00006 0.00031 0.00038 1.88273 + D1 -0.00487 -0.00009 -0.00059 -0.00031 -0.00088 -0.00575 + D2 3.12135 -0.00018 0.00242 0.00801 0.01040 3.13175 + D3 0.00647 -0.00046 0.00054 -0.00023 0.00029 0.00676 + D4 -3.14019 -0.00025 -0.00484 0.00819 0.00338 -3.13681 + D5 -3.11839 -0.00039 -0.00267 -0.00928 -0.01197 -3.13036 + D6 0.01813 -0.00018 -0.00805 -0.00086 -0.00888 0.00925 + D7 -1.49444 -0.00047 -0.02285 -0.03706 -0.05992 -1.55436 + D8 0.59593 -0.00048 -0.02190 -0.03727 -0.05919 0.53674 + D9 2.69997 -0.00040 -0.02296 -0.03613 -0.05910 2.64088 + D10 1.62918 -0.00040 -0.01942 -0.02734 -0.04675 1.58243 + D11 -2.56363 -0.00040 -0.01848 -0.02755 -0.04602 -2.60965 + D12 -0.45959 -0.00032 -0.01954 -0.02640 -0.04593 -0.50552 + D13 3.14085 0.00019 -0.00341 0.00638 0.00295 -3.13938 + D14 0.00427 0.00001 0.00178 -0.00185 -0.00005 0.00423 + D15 1.04344 -0.00027 0.00161 -0.00971 -0.00808 1.03535 + D16 3.13535 -0.00017 0.00218 -0.00812 -0.00593 3.12942 + D17 -1.05357 -0.00009 0.00262 -0.00718 -0.00457 -1.05814 + D18 -2.10445 0.00001 -0.00497 0.00069 -0.00428 -2.10873 + D19 -0.01254 0.00011 -0.00440 0.00228 -0.00213 -0.01467 + D20 2.08172 0.00019 -0.00396 0.00321 -0.00077 2.08096 + Item Value Threshold Converged? + Maximum Force 0.012520 0.000450 NO + RMS Force 0.003143 0.000300 NO + Maximum Displacement 0.108136 0.001800 NO + RMS Displacement 0.027113 0.001200 NO + Predicted change in Energy=-1.513579D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.531386 0.439462 -0.083939 + 2 6 0 0.227620 0.620094 -0.035233 + 3 6 0 -0.483149 -0.621725 0.009477 + 4 8 0 1.725983 -0.955802 -0.064867 + 5 6 0 0.517424 -1.543167 -0.008322 + 6 6 0 -0.344238 2.004668 -0.026254 + 7 1 0 -0.438721 2.382735 0.996819 + 8 1 0 0.302806 2.686604 -0.581552 + 9 1 0 -1.338523 2.009716 -0.479885 + 10 6 0 -1.963493 -0.834663 0.064802 + 11 1 0 -2.463754 -0.390511 -0.802437 + 12 1 0 -2.201160 -1.901495 0.077673 + 13 1 0 -2.398997 -0.382528 0.961888 + 14 1 0 0.521493 -2.623601 0.008057 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.317121 0.000000 + 3 C 2.278858 1.431540 0.000000 + 4 O 1.408898 2.174723 2.235486 0.000000 + 5 C 2.228151 2.182753 1.360337 1.344920 0.000000 + 6 C 2.443596 1.498048 2.630307 3.612712 3.651016 + 7 H 2.970803 2.148498 3.162847 4.118125 4.163800 + 8 H 2.608960 2.138826 3.451388 3.944555 4.273829 + 9 H 3.295277 2.140459 2.809915 4.284592 4.036074 + 10 C 3.722862 2.631977 1.496604 3.693741 2.581138 + 11 H 4.143216 2.975470 2.153013 4.291557 3.293427 + 12 H 4.408865 3.502875 2.143367 4.041918 2.743445 + 13 H 4.149377 2.983054 2.152853 4.289327 3.285407 + 14 H 3.226562 3.257269 2.239825 2.058560 1.080566 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094779 0.000000 + 8 H 1.091813 1.770156 0.000000 + 9 H 1.092890 1.769022 1.778334 0.000000 + 10 C 3.269875 3.680386 4.237122 2.962729 0.000000 + 11 H 3.291154 3.876722 4.143824 2.670445 1.095279 + 12 H 4.326323 4.722885 5.268308 4.043833 1.093060 + 13 H 3.301085 3.389775 4.370527 2.987665 1.094922 + 14 H 4.708667 5.192597 5.347312 5.016511 3.062463 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.768226 0.000000 + 13 H 1.765531 1.768682 0.000000 + 14 H 3.815141 2.817645 3.802824 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.983098 -1.194941 -0.006483 + 2 6 0 0.234740 -0.693277 -0.003133 + 3 6 0 0.223575 0.738217 -0.000825 + 4 8 0 -1.853870 -0.087381 0.001309 + 5 6 0 -1.105122 1.029832 0.005855 + 6 6 0 1.426524 -1.600888 0.003160 + 7 1 0 1.724188 -1.849323 1.026985 + 8 1 0 1.197762 -2.532023 -0.519058 + 9 1 0 2.276138 -1.118335 -0.486437 + 10 6 0 1.395654 1.668837 -0.002507 + 11 1 0 2.029758 1.511203 -0.881540 + 12 1 0 1.063451 2.710145 -0.012398 + 13 1 0 2.021918 1.524320 0.883925 + 14 1 0 -1.652791 1.961323 0.008134 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6339363 3.2216500 1.7447835 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.6363723027 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.6311269887 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.999831353 A.U. after 11 cycles + Convg = 0.7670D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7127585666D-01 E2= -0.4409603413D-01 + alpha-beta T2 = 0.3908031947D+00 E2= -0.2433830178D+00 + beta-beta T2 = 0.7127585666D-01 E2= -0.4409603413D-01 + E2(B2PLYPD) = -0.3315750860D+00 E(B2PLYPD) = -0.32433140643913D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.74D-03 Max=7.66D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.30D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.45D-04 Max=1.75D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.48D-04 Max=9.53D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.15D-04 Max=2.07D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.34D-05 Max=6.12D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-05 Max=2.06D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=5.12D-06 Max=6.97D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=2.70D-06 Max=6.50D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.31D-06 Max=1.27D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.97D-07 Max=8.86D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.60D-07 Max=2.03D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.80D-08 Max=6.69D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=2.05D-08 Max=1.86D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.63D-09 Max=3.95D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.48D-09 Max=1.29D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.85D-10 Max=5.41D-09 + LinEq1: Iter= 17 NonCon= 1 RMS=1.03D-10 Max=9.05D-10 + LinEq1: Iter= 18 NonCon= 0 RMS=2.12D-11 Max=2.71D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003430061 -0.000355165 -0.000407590 + 2 6 -0.000129598 -0.001943558 -0.000999744 + 3 6 -0.000161891 0.000533315 0.001077865 + 4 8 -0.001235871 0.005546080 0.000173559 + 5 6 -0.001855625 -0.003776198 -0.000163379 + 6 6 0.000201909 -0.000193318 0.000177382 + 7 1 -0.000444008 -0.000230962 0.000110318 + 8 1 0.000210609 0.000051928 0.000358982 + 9 1 0.000010826 0.000121113 -0.000414213 + 10 6 0.000037297 0.000178763 0.000113641 + 11 1 0.000122453 0.000084977 -0.000003008 + 12 1 -0.000090746 0.000030965 -0.000013682 + 13 1 -0.000035845 0.000000146 0.000033124 + 14 1 -0.000059573 -0.000048083 -0.000043256 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005546080 RMS 0.001283526 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.008312303 RMS 0.002131683 + Search for a local minimum. + Step number 16 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 13 14 15 16 + DE= -2.18D-04 DEPred=-1.51D-04 R= 1.44D+00 + SS= 1.41D+00 RLast= 1.35D-01 DXNew= 9.8003D-01 4.0612D-01 + Trust test= 1.44D+00 RLast= 1.35D-01 DXMaxT set to 5.83D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00321 0.01033 0.01070 0.01493 0.04276 + Eigenvalues --- 0.07295 0.07313 0.07479 0.07487 0.08084 + Eigenvalues --- 0.14568 0.15993 0.16004 0.16045 0.16071 + Eigenvalues --- 0.16234 0.16991 0.20686 0.24992 0.26482 + Eigenvalues --- 0.32898 0.34297 0.34305 0.34319 0.34402 + Eigenvalues --- 0.34414 0.34458 0.34848 0.36546 0.37980 + Eigenvalues --- 0.48893 0.60216 0.69971 0.86222 3.01274 + Eigenvalues --- 8.589371000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-1.83029542D-04 EMin= 3.20648817D-03 + Quartic linear search produced a step of 0.84727. + Iteration 1 RMS(Cart)= 0.04778885 RMS(Int)= 0.00192235 + Iteration 2 RMS(Cart)= 0.00199682 RMS(Int)= 0.00000901 + Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000872 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000872 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.48900 0.00147 0.00627 0.00208 0.00835 2.49734 + R2 2.66243 -0.00566 -0.00124 -0.00294 -0.00418 2.65825 + R3 2.70522 0.00365 -0.00146 -0.00029 -0.00175 2.70347 + R4 2.83090 -0.00022 -0.00196 -0.00127 -0.00323 2.82766 + R5 2.57067 0.00119 0.00033 0.00049 0.00083 2.57149 + R6 2.82817 -0.00007 -0.00071 -0.00009 -0.00080 2.82737 + R7 2.04197 0.00005 0.00045 -0.00019 0.00026 2.04224 + R8 2.06883 0.00006 -0.00005 0.00050 0.00045 2.06928 + R9 2.06323 -0.00003 0.00000 -0.00031 -0.00030 2.06292 + R10 2.06526 0.00016 0.00043 0.00041 0.00084 2.06610 + R11 2.06978 -0.00002 -0.00020 -0.00008 -0.00028 2.06949 + R12 2.06558 -0.00001 0.00018 -0.00002 0.00016 2.06574 + R13 2.06910 0.00004 -0.00026 0.00013 -0.00012 2.06898 + A1 1.84630 -0.00124 0.00248 -0.00330 -0.00082 1.84548 + A2 1.95375 0.00831 -0.00214 0.00144 -0.00071 1.95304 + A3 2.09999 -0.00400 -0.00063 -0.00063 -0.00128 2.09872 + A4 2.22944 -0.00431 0.00286 -0.00086 0.00198 2.23142 + A5 1.79465 0.00748 0.00054 -0.00147 -0.00093 1.79371 + A6 2.23406 -0.00431 -0.01519 -0.00466 -0.01985 2.21420 + A7 2.25448 -0.00317 0.01466 0.00613 0.02078 2.27526 + A8 2.31836 -0.00012 -0.00381 0.00309 -0.00072 2.31764 + A9 1.93663 -0.00012 0.00045 0.00051 0.00096 1.93759 + A10 1.92623 -0.00001 -0.00188 -0.00123 -0.00310 1.92313 + A11 1.92738 0.00009 0.00172 0.00024 0.00196 1.92934 + A12 1.88677 0.00007 0.00124 0.00105 0.00229 1.88906 + A13 1.88365 -0.00003 -0.00169 -0.00096 -0.00265 1.88100 + A14 1.90199 -0.00001 0.00014 0.00042 0.00056 1.90255 + A15 1.94423 -0.00024 -0.00256 -0.00235 -0.00492 1.93931 + A16 1.93304 0.00018 0.00544 0.00209 0.00754 1.94058 + A17 1.94439 0.00004 -0.00440 0.00003 -0.00437 1.94001 + A18 1.88157 0.00003 -0.00010 0.00030 0.00021 1.88178 + A19 1.87508 0.00004 0.00139 -0.00003 0.00134 1.87642 + A20 1.88273 -0.00006 0.00032 -0.00005 0.00028 1.88301 + D1 -0.00575 -0.00018 -0.00075 0.00359 0.00286 -0.00290 + D2 3.13175 -0.00041 0.00881 -0.00713 0.00167 3.13341 + D3 0.00676 -0.00046 0.00024 -0.00454 -0.00430 0.00246 + D4 -3.13681 -0.00034 0.00286 -0.00935 -0.00649 3.13988 + D5 -3.13036 -0.00021 -0.01014 0.00715 -0.00299 -3.13335 + D6 0.00925 -0.00009 -0.00752 0.00234 -0.00518 0.00407 + D7 -1.55436 -0.00033 -0.05076 -0.04982 -0.10059 -1.65495 + D8 0.53674 -0.00032 -0.05015 -0.04898 -0.09913 0.43761 + D9 2.64088 -0.00027 -0.05007 -0.04910 -0.09917 2.54170 + D10 1.58243 -0.00057 -0.03961 -0.06239 -0.10199 1.48044 + D11 -2.60965 -0.00055 -0.03900 -0.06154 -0.10053 -2.71019 + D12 -0.50552 -0.00051 -0.03892 -0.06167 -0.10058 -0.60610 + D13 -3.13938 0.00010 0.00250 -0.00326 -0.00076 -3.14014 + D14 0.00423 -0.00003 -0.00004 0.00164 0.00160 0.00583 + D15 1.03535 -0.00014 -0.00685 -0.00104 -0.00788 1.02748 + D16 3.12942 -0.00013 -0.00502 -0.00081 -0.00583 3.12358 + D17 -1.05814 -0.00006 -0.00387 0.00056 -0.00333 -1.06147 + D18 -2.10873 0.00002 -0.00363 -0.00711 -0.01072 -2.11945 + D19 -0.01467 0.00003 -0.00180 -0.00687 -0.00868 -0.02334 + D20 2.08096 0.00011 -0.00065 -0.00550 -0.00617 2.07479 + Item Value Threshold Converged? + Maximum Force 0.008312 0.000450 NO + RMS Force 0.002132 0.000300 NO + Maximum Displacement 0.187471 0.001800 NO + RMS Displacement 0.047818 0.001200 NO + Predicted change in Energy=-1.555575D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.532008 0.438513 -0.100377 + 2 6 0 0.223287 0.613106 -0.043565 + 3 6 0 -0.479319 -0.631925 0.010234 + 4 8 0 1.732393 -0.953699 -0.081386 + 5 6 0 0.527516 -1.546948 -0.016619 + 6 6 0 -0.353250 1.993882 -0.034392 + 7 1 0 -0.537927 2.335532 0.989440 + 8 1 0 0.337439 2.693674 -0.508676 + 9 1 0 -1.305952 2.015419 -0.570375 + 10 6 0 -1.961339 -0.823808 0.083396 + 11 1 0 -2.461427 -0.365155 -0.776171 + 12 1 0 -2.222184 -1.885312 0.094917 + 13 1 0 -2.374845 -0.366050 0.987929 + 14 1 0 0.538273 -2.627442 0.001872 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.321538 0.000000 + 3 C 2.281120 1.430612 0.000000 + 4 O 1.406687 2.175709 2.236874 0.000000 + 5 C 2.226673 2.181540 1.360774 1.344570 0.000000 + 6 C 2.444939 1.496336 2.629210 3.611142 3.648773 + 7 H 3.011812 2.147859 3.125393 4.137639 4.149816 + 8 H 2.584465 2.134976 3.463520 3.928334 4.273304 + 9 H 3.280480 2.140696 2.833524 4.276250 4.044590 + 10 C 3.718965 2.617906 1.496180 3.699687 2.593710 + 11 H 4.129178 2.949813 2.149035 4.291532 3.302626 + 12 H 4.419532 3.498799 2.148424 4.066653 2.772685 + 13 H 4.134639 2.961928 2.149325 4.284644 3.290492 + 14 H 3.224600 3.256138 2.240012 2.057735 1.080706 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.095017 0.000000 + 8 H 1.091653 1.771689 0.000000 + 9 H 1.093335 1.767868 1.778924 0.000000 + 10 C 3.246414 3.581682 4.243538 2.986329 0.000000 + 11 H 3.249570 3.756454 4.154713 2.654168 1.095129 + 12 H 4.307875 4.631676 5.280446 4.061748 1.093144 + 13 H 3.271280 3.266928 4.354105 3.040106 1.094856 + 14 H 4.706672 5.173452 5.349325 5.028398 3.083472 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.768307 0.000000 + 13 H 1.766224 1.768879 0.000000 + 14 H 3.836861 2.859989 3.817389 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.997246 -1.183594 -0.003184 + 2 6 0 0.228279 -0.689071 -0.003601 + 3 6 0 0.226425 0.741539 -0.002294 + 4 8 0 -1.857726 -0.070801 0.002362 + 5 6 0 -1.101060 1.040651 0.002183 + 6 6 0 1.410974 -1.605710 0.001553 + 7 1 0 1.772700 -1.774303 1.021256 + 8 1 0 1.140767 -2.571730 -0.429142 + 9 1 0 2.232627 -1.175121 -0.577120 + 10 6 0 1.422288 1.640684 -0.000274 + 11 1 0 2.055876 1.456427 -0.874302 + 12 1 0 1.125649 2.692661 -0.017964 + 13 1 0 2.036402 1.479385 0.891665 + 14 1 0 -1.642929 1.975692 0.003599 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6682085 3.2033252 1.7472059 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.7205108085 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.7152534872 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -323.999939099 A.U. after 12 cycles + Convg = 0.4329D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7134252596D-01 E2= -0.4411845573D-01 + alpha-beta T2 = 0.3910912072D+00 E2= -0.2434503966D+00 + beta-beta T2 = 0.7134252596D-01 E2= -0.4411845573D-01 + E2(B2PLYPD) = -0.3316873081D+00 E(B2PLYPD) = -0.32433162640705D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.73D-03 Max=7.61D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.32D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.46D-04 Max=1.77D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.48D-04 Max=9.66D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.89D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.31D-05 Max=6.26D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.17D-05 Max=1.28D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=3.97D-06 Max=6.92D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-06 Max=2.74D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=4.86D-07 Max=3.78D-06 + LinEq1: Iter= 10 NonCon= 1 RMS=2.38D-07 Max=6.77D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.13D-07 Max=1.17D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.58D-08 Max=9.69D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.86D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.62D-09 Max=4.10D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.48D-09 Max=1.23D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.81D-10 Max=5.14D-09 + LinEq1: Iter= 17 NonCon= 1 RMS=1.02D-10 Max=9.32D-10 + LinEq1: Iter= 18 NonCon= 0 RMS=2.12D-11 Max=2.72D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000655982 0.001277222 -0.000538196 + 2 6 0.005245587 -0.002549699 -0.000781768 + 3 6 0.000421465 0.002323670 0.000813505 + 4 8 -0.001525263 0.005172272 0.000000719 + 5 6 -0.003378057 -0.005255817 0.000407548 + 6 6 -0.000050354 0.000135797 0.000194416 + 7 1 -0.000362623 -0.000243178 0.000076625 + 8 1 0.000133751 0.000147410 0.000388995 + 9 1 0.000114839 0.000100897 -0.000432852 + 10 6 0.000250870 -0.001237960 -0.000097890 + 11 1 -0.000139199 0.000079925 0.000057793 + 12 1 0.000188716 0.000024027 -0.000005385 + 13 1 -0.000201180 0.000012347 -0.000019397 + 14 1 -0.000042571 0.000013087 -0.000064112 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005255817 RMS 0.001646589 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.009398067 RMS 0.002494817 + Search for a local minimum. + Step number 17 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 14 15 16 17 + DE= -2.20D-04 DEPred=-1.56D-04 R= 1.41D+00 + SS= 1.41D+00 RLast= 2.49D-01 DXNew= 9.8003D-01 7.4650D-01 + Trust test= 1.41D+00 RLast= 2.49D-01 DXMaxT set to 7.46D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00164 0.01033 0.01079 0.01504 0.04278 + Eigenvalues --- 0.07282 0.07365 0.07471 0.07499 0.08108 + Eigenvalues --- 0.15325 0.16004 0.16036 0.16068 0.16084 + Eigenvalues --- 0.16207 0.16904 0.22692 0.25495 0.28271 + Eigenvalues --- 0.33240 0.34297 0.34305 0.34324 0.34402 + Eigenvalues --- 0.34416 0.34463 0.34893 0.37206 0.38057 + Eigenvalues --- 0.49225 0.59043 0.73333 0.86505 3.22318 + Eigenvalues --- 8.253741000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-1.68940728D-04 EMin= 1.63821244D-03 + Quartic linear search produced a step of 0.70578. + Iteration 1 RMS(Cart)= 0.05635298 RMS(Int)= 0.00285461 + Iteration 2 RMS(Cart)= 0.00295983 RMS(Int)= 0.00000810 + Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000636 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.49734 -0.00299 0.00589 -0.00040 0.00549 2.50284 + R2 2.65825 -0.00534 -0.00295 -0.00257 -0.00552 2.65273 + R3 2.70347 0.00498 -0.00124 -0.00043 -0.00167 2.70180 + R4 2.82766 0.00020 -0.00228 -0.00031 -0.00259 2.82507 + R5 2.57149 0.00099 0.00058 -0.00026 0.00033 2.57182 + R6 2.82737 0.00004 -0.00057 0.00010 -0.00047 2.82690 + R7 2.04224 -0.00002 0.00019 -0.00014 0.00005 2.04228 + R8 2.06928 0.00006 0.00032 0.00011 0.00043 2.06971 + R9 2.06292 0.00001 -0.00021 0.00001 -0.00020 2.06272 + R10 2.06610 0.00011 0.00059 0.00052 0.00111 2.06721 + R11 2.06949 0.00005 -0.00020 0.00008 -0.00012 2.06938 + R12 2.06574 -0.00007 0.00011 -0.00009 0.00002 2.06576 + R13 2.06898 0.00006 -0.00009 0.00006 -0.00003 2.06895 + A1 1.84548 -0.00206 -0.00058 0.00000 -0.00058 1.84490 + A2 1.95304 0.00899 -0.00050 0.00011 -0.00039 1.95265 + A3 2.09872 -0.00424 -0.00090 0.00070 -0.00020 2.09851 + A4 2.23142 -0.00475 0.00140 -0.00080 0.00060 2.23202 + A5 1.79371 0.00940 -0.00066 0.00143 0.00077 1.79449 + A6 2.21420 -0.00281 -0.01401 -0.00034 -0.01436 2.19984 + A7 2.27526 -0.00659 0.01467 -0.00107 0.01360 2.28885 + A8 2.31764 -0.00008 -0.00051 0.00012 -0.00038 2.31725 + A9 1.93759 -0.00020 0.00068 -0.00116 -0.00048 1.93710 + A10 1.92313 0.00017 -0.00219 -0.00009 -0.00228 1.92085 + A11 1.92934 0.00002 0.00138 0.00130 0.00268 1.93202 + A12 1.88906 0.00001 0.00162 0.00089 0.00250 1.89157 + A13 1.88100 0.00006 -0.00187 -0.00072 -0.00259 1.87841 + A14 1.90255 -0.00005 0.00040 -0.00022 0.00018 1.90273 + A15 1.93931 0.00018 -0.00347 0.00031 -0.00317 1.93615 + A16 1.94058 -0.00033 0.00532 0.00027 0.00560 1.94618 + A17 1.94001 0.00028 -0.00309 -0.00026 -0.00336 1.93666 + A18 1.88178 0.00007 0.00015 0.00019 0.00034 1.88212 + A19 1.87642 -0.00021 0.00094 -0.00055 0.00037 1.87679 + A20 1.88301 0.00001 0.00020 0.00002 0.00023 1.88324 + D1 -0.00290 0.00001 0.00202 0.00008 0.00209 -0.00080 + D2 3.13341 -0.00010 0.00118 0.00246 0.00364 3.13705 + D3 0.00246 0.00002 -0.00304 -0.00035 -0.00338 -0.00092 + D4 3.13988 0.00004 -0.00458 0.00529 0.00070 3.14059 + D5 -3.13335 0.00014 -0.00211 -0.00296 -0.00506 -3.13842 + D6 0.00407 0.00016 -0.00365 0.00268 -0.00098 0.00309 + D7 -1.65495 -0.00039 -0.07099 -0.05682 -0.12782 -1.78276 + D8 0.43761 -0.00040 -0.06996 -0.05653 -0.12649 0.31113 + D9 2.54170 -0.00034 -0.06999 -0.05601 -0.12601 2.41569 + D10 1.48044 -0.00047 -0.07198 -0.05402 -0.12601 1.35443 + D11 -2.71019 -0.00048 -0.07095 -0.05372 -0.12468 -2.83486 + D12 -0.60610 -0.00043 -0.07099 -0.05321 -0.12420 -0.73030 + D13 -3.14014 0.00007 -0.00054 0.00444 0.00391 -3.13623 + D14 0.00583 0.00003 0.00113 -0.00149 -0.00037 0.00546 + D15 1.02748 -0.00003 -0.00556 -0.00708 -0.01263 1.01485 + D16 3.12358 -0.00005 -0.00412 -0.00646 -0.01058 3.11301 + D17 -1.06147 -0.00007 -0.00235 -0.00642 -0.00879 -1.07026 + D18 -2.11945 0.00004 -0.00756 0.00014 -0.00741 -2.12686 + D19 -0.02334 0.00001 -0.00612 0.00077 -0.00536 -0.02870 + D20 2.07479 -0.00001 -0.00435 0.00080 -0.00357 2.07122 + Item Value Threshold Converged? + Maximum Force 0.009398 0.000450 NO + RMS Force 0.002495 0.000300 NO + Maximum Displacement 0.218498 0.001800 NO + RMS Displacement 0.056371 0.001200 NO + Predicted change in Energy=-1.506072D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.532148 0.437786 -0.124112 + 2 6 0 0.220661 0.608048 -0.052240 + 3 6 0 -0.475547 -0.638884 0.015470 + 4 8 0 1.736698 -0.950854 -0.104133 + 5 6 0 0.533928 -1.550800 -0.023812 + 6 6 0 -0.360324 1.985476 -0.044337 + 7 1 0 -0.653551 2.281742 0.968481 + 8 1 0 0.373939 2.703591 -0.413987 + 9 1 0 -1.253183 2.032099 -0.674651 + 10 6 0 -1.958273 -0.815302 0.106100 + 11 1 0 -2.461070 -0.344297 -0.745088 + 12 1 0 -2.236227 -1.872483 0.116096 + 13 1 0 -2.352473 -0.355048 1.017941 + 14 1 0 0.547948 -2.631284 -0.005501 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.324444 0.000000 + 3 C 2.282441 1.429730 0.000000 + 4 O 1.403767 2.175141 2.237333 0.000000 + 5 C 2.227325 2.181644 1.360946 1.346493 0.000000 + 6 C 2.446049 1.494963 2.627569 3.608755 3.647651 + 7 H 3.061244 2.146479 3.077331 4.160946 4.133175 + 8 H 2.561123 2.132055 3.475370 3.912556 4.275241 + 9 H 3.256224 2.141853 2.866205 4.261794 4.056418 + 10 C 3.715678 2.607441 1.495932 3.703429 2.601711 + 11 H 4.116194 2.928939 2.146517 4.289522 3.308459 + 12 H 4.426701 3.495378 2.152181 4.084364 2.792277 + 13 H 4.125912 2.948535 2.146709 4.281981 3.293385 + 14 H 3.225199 3.256159 2.240009 2.060753 1.080730 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.095243 0.000000 + 8 H 1.091546 1.773390 0.000000 + 9 H 1.093923 1.766851 1.779431 0.000000 + 10 C 3.228069 3.469536 4.253506 3.035526 0.000000 + 11 H 3.214348 3.619327 4.175707 2.666685 1.095068 + 12 H 4.292854 4.526478 5.294753 4.103341 1.093155 + 13 H 3.251945 3.137107 4.340393 3.125984 1.094843 + 14 H 4.705416 5.150734 5.353320 5.043707 3.096996 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.768486 0.000000 + 13 H 1.766403 1.769024 0.000000 + 14 H 3.851167 2.888285 3.826372 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.005713 -1.177002 -0.001385 + 2 6 0 0.224280 -0.685811 -0.002289 + 3 6 0 0.227013 0.743915 -0.000508 + 4 8 0 -1.859766 -0.062937 0.002142 + 5 6 0 -1.099447 1.048349 0.000291 + 6 6 0 1.402405 -1.606099 -0.000062 + 7 1 0 1.843832 -1.675822 0.999857 + 8 1 0 1.096569 -2.606485 -0.311773 + 9 1 0 2.178330 -1.242468 -0.680047 + 10 6 0 1.438285 1.621771 0.000310 + 11 1 0 2.071638 1.415384 -0.868852 + 12 1 0 1.166214 2.680165 -0.027377 + 13 1 0 2.043563 1.453228 0.896923 + 14 1 0 -1.637245 1.985761 -0.002626 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6940041 3.1911389 1.7493704 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.7909946957 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.7857322895 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -324.000063332 A.U. after 11 cycles + Convg = 0.9153D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7138997193D-01 E2= -0.4413472107D-01 + alpha-beta T2 = 0.3913153023D+00 E2= -0.2435024536D+00 + beta-beta T2 = 0.7138997193D-01 E2= -0.4413472107D-01 + E2(B2PLYPD) = -0.3317718958D+00 E(B2PLYPD) = -0.32433183522786D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.57D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.35D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.46D-04 Max=1.78D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.48D-04 Max=9.78D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.75D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.30D-05 Max=6.36D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.17D-05 Max=1.10D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=4.95D-06 Max=1.08D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=2.29D-06 Max=2.38D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.41D-06 Max=3.60D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.60D-07 Max=7.59D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.56D-07 Max=2.42D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.67D-08 Max=6.86D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=2.00D-08 Max=1.60D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.58D-09 Max=4.36D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-09 Max=9.85D-09 + LinEq1: Iter= 16 NonCon= 1 RMS=4.76D-10 Max=4.01D-09 + LinEq1: Iter= 17 NonCon= 1 RMS=1.00D-10 Max=8.13D-10 + LinEq1: Iter= 18 NonCon= 0 RMS=2.00D-11 Max=2.67D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.003679173 0.002452779 -0.000368533 + 2 6 0.008676295 -0.002557511 -0.000801651 + 3 6 0.000430370 0.003203587 0.000181265 + 4 8 -0.002270590 0.003264910 -0.000036154 + 5 6 -0.003312721 -0.004780174 0.000600903 + 6 6 -0.000227288 0.000385975 0.000401669 + 7 1 -0.000276299 -0.000193118 0.000005671 + 8 1 0.000056557 0.000144269 0.000309119 + 9 1 0.000250659 0.000017261 -0.000373780 + 10 6 0.000316293 -0.002103042 -0.000035475 + 11 1 -0.000238381 0.000061677 0.000094478 + 12 1 0.000381624 -0.000008560 0.000011195 + 13 1 -0.000361781 0.000018577 -0.000028270 + 14 1 0.000254435 0.000093369 0.000039563 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008676295 RMS 0.002002244 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.006912456 RMS 0.002115682 + Search for a local minimum. + Step number 18 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 16 17 18 + DE= -2.09D-04 DEPred=-1.51D-04 R= 1.39D+00 + SS= 1.41D+00 RLast= 3.10D-01 DXNew= 1.2555D+00 9.3010D-01 + Trust test= 1.39D+00 RLast= 3.10D-01 DXMaxT set to 9.30D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00104 0.01033 0.01089 0.01505 0.04281 + Eigenvalues --- 0.07258 0.07416 0.07464 0.07507 0.08120 + Eigenvalues --- 0.15554 0.16004 0.16039 0.16081 0.16123 + Eigenvalues --- 0.16227 0.16837 0.23170 0.25828 0.30350 + Eigenvalues --- 0.34055 0.34298 0.34313 0.34328 0.34400 + Eigenvalues --- 0.34436 0.34491 0.34936 0.37893 0.39540 + Eigenvalues --- 0.49579 0.56458 0.78568 0.91647 3.01363 + Eigenvalues --- 7.899041000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-1.51138413D-04 EMin= 1.04079085D-03 + Quartic linear search produced a step of 0.76443. + Iteration 1 RMS(Cart)= 0.06132218 RMS(Int)= 0.00349415 + Iteration 2 RMS(Cart)= 0.00362162 RMS(Int)= 0.00000936 + Iteration 3 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000553 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.50284 -0.00660 0.00420 -0.00210 0.00210 2.50493 + R2 2.65273 -0.00356 -0.00422 -0.00120 -0.00542 2.64732 + R3 2.70180 0.00434 -0.00127 0.00027 -0.00100 2.70079 + R4 2.82507 0.00041 -0.00198 -0.00008 -0.00207 2.82300 + R5 2.57182 0.00085 0.00025 -0.00006 0.00019 2.57200 + R6 2.82690 0.00014 -0.00036 0.00015 -0.00021 2.82669 + R7 2.04228 -0.00009 0.00004 -0.00019 -0.00015 2.04213 + R8 2.06971 0.00003 0.00033 -0.00008 0.00025 2.06996 + R9 2.06272 0.00003 -0.00015 0.00007 -0.00008 2.06264 + R10 2.06721 0.00001 0.00085 0.00024 0.00109 2.06830 + R11 2.06938 0.00006 -0.00009 0.00002 -0.00007 2.06931 + R12 2.06576 -0.00009 0.00002 -0.00009 -0.00008 2.06569 + R13 2.06895 0.00011 -0.00002 0.00027 0.00025 2.06920 + A1 1.84490 -0.00469 -0.00044 -0.00143 -0.00187 1.84303 + A2 1.95265 0.00528 -0.00030 0.00148 0.00118 1.95383 + A3 2.09851 -0.00236 -0.00016 0.00039 0.00023 2.09874 + A4 2.23202 -0.00291 0.00046 -0.00186 -0.00141 2.23061 + A5 1.79449 0.00685 0.00059 -0.00029 0.00030 1.79479 + A6 2.19984 0.00006 -0.01098 0.00473 -0.00625 2.19359 + A7 2.28885 -0.00691 0.01039 -0.00444 0.00595 2.29481 + A8 2.31725 0.00052 -0.00029 0.00315 0.00286 2.32011 + A9 1.93710 -0.00012 -0.00037 -0.00053 -0.00090 1.93621 + A10 1.92085 0.00020 -0.00174 -0.00006 -0.00180 1.91905 + A11 1.93202 -0.00015 0.00205 -0.00013 0.00193 1.93395 + A12 1.89157 -0.00001 0.00191 0.00125 0.00317 1.89473 + A13 1.87841 0.00013 -0.00198 0.00000 -0.00198 1.87643 + A14 1.90273 -0.00005 0.00014 -0.00051 -0.00037 1.90237 + A15 1.93615 0.00035 -0.00242 0.00045 -0.00198 1.93417 + A16 1.94618 -0.00069 0.00428 -0.00169 0.00260 1.94877 + A17 1.93666 0.00053 -0.00256 0.00156 -0.00101 1.93565 + A18 1.88212 0.00012 0.00026 0.00035 0.00061 1.88273 + A19 1.87679 -0.00035 0.00028 -0.00060 -0.00033 1.87646 + A20 1.88324 0.00003 0.00017 -0.00008 0.00009 1.88333 + D1 -0.00080 0.00015 0.00160 0.00042 0.00202 0.00122 + D2 3.13705 0.00009 0.00278 -0.00052 0.00227 3.13932 + D3 -0.00092 0.00029 -0.00258 -0.00001 -0.00258 -0.00350 + D4 3.14059 0.00018 0.00054 -0.00421 -0.00368 3.13690 + D5 -3.13842 0.00036 -0.00387 0.00100 -0.00286 -3.14128 + D6 0.00309 0.00025 -0.00075 -0.00320 -0.00396 -0.00087 + D7 -1.78276 -0.00034 -0.09771 -0.04154 -0.13924 -1.92201 + D8 0.31113 -0.00030 -0.09669 -0.04035 -0.13704 0.17408 + D9 2.41569 -0.00033 -0.09633 -0.04111 -0.13744 2.27825 + D10 1.35443 -0.00040 -0.09632 -0.04262 -0.13895 1.21549 + D11 -2.83486 -0.00036 -0.09531 -0.04144 -0.13675 -2.97161 + D12 -0.73030 -0.00038 -0.09494 -0.04220 -0.13714 -0.86744 + D13 -3.13623 -0.00010 0.00299 -0.00368 -0.00068 -3.13690 + D14 0.00546 0.00002 -0.00028 0.00082 0.00052 0.00598 + D15 1.01485 0.00014 -0.00965 0.00210 -0.00755 1.00730 + D16 3.11301 0.00007 -0.00808 0.00171 -0.00638 3.10663 + D17 -1.07026 0.00000 -0.00672 0.00153 -0.00519 -1.07545 + D18 -2.12686 0.00000 -0.00566 -0.00333 -0.00899 -2.13584 + D19 -0.02870 -0.00007 -0.00409 -0.00372 -0.00781 -0.03651 + D20 2.07122 -0.00014 -0.00273 -0.00390 -0.00663 2.06459 + Item Value Threshold Converged? + Maximum Force 0.006912 0.000450 NO + RMS Force 0.002116 0.000300 NO + Maximum Displacement 0.227720 0.001800 NO + RMS Displacement 0.061349 0.001200 NO + Predicted change in Energy=-1.558723D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.531961 0.437460 -0.150003 + 2 6 0 0.219915 0.605188 -0.063420 + 3 6 0 -0.473763 -0.641736 0.017831 + 4 8 0 1.736759 -0.948233 -0.129054 + 5 6 0 0.535790 -1.553163 -0.032668 + 6 6 0 -0.364045 1.980165 -0.054903 + 7 1 0 -0.774055 2.225183 0.930849 + 8 1 0 0.405602 2.713268 -0.303061 + 9 1 0 -1.179801 2.060610 -0.780162 + 10 6 0 -1.955791 -0.809972 0.130847 + 11 1 0 -2.467125 -0.331602 -0.711050 + 12 1 0 -2.242368 -1.864796 0.141894 + 13 1 0 -2.332351 -0.349143 1.049983 + 14 1 0 0.553947 -2.633441 -0.010856 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.325554 0.000000 + 3 C 2.283804 1.429199 0.000000 + 4 O 1.400901 2.172150 2.236497 0.000000 + 5 C 2.229059 2.181560 1.361046 1.348168 0.000000 + 6 C 2.446186 1.493869 2.625204 3.604773 3.646177 + 7 H 3.111576 2.144978 3.023739 4.183078 4.113388 + 8 H 2.543898 2.129768 3.483146 3.899852 4.276973 + 9 H 3.222634 2.142704 2.904816 4.240683 4.069565 + 10 C 3.714751 2.602713 1.495822 3.704266 2.605196 + 11 H 4.110830 2.918422 2.144982 4.288542 3.312087 + 12 H 4.430704 3.493681 2.153887 4.092303 2.801026 + 13 H 4.122088 2.943548 2.145996 4.278631 3.293635 + 14 H 3.225880 3.256233 2.241405 2.062266 1.080650 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.095376 0.000000 + 8 H 1.091504 1.775487 0.000000 + 9 H 1.094499 1.766145 1.779632 0.000000 + 10 C 3.217611 3.353903 4.263529 3.110038 0.000000 + 11 H 3.193390 3.478428 4.205978 2.717472 1.095031 + 12 H 4.283754 4.416595 5.307391 4.169897 1.093115 + 13 H 3.243559 3.011583 4.324983 3.238010 1.094976 + 14 H 4.704254 5.124121 5.356742 5.062788 3.105463 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.768817 0.000000 + 13 H 1.766270 1.769160 0.000000 + 14 H 3.862074 2.904054 3.830681 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.015585 -1.169889 0.001035 + 2 6 0 0.218211 -0.685295 -0.002005 + 3 6 0 0.230754 0.743849 -0.001211 + 4 8 0 -1.859469 -0.051685 0.002314 + 5 6 0 -1.093587 1.057802 -0.002108 + 6 6 0 1.390441 -1.611319 -0.001192 + 7 1 0 1.917118 -1.575199 0.958576 + 8 1 0 1.056101 -2.635599 -0.175688 + 9 1 0 2.106597 -1.332641 -0.780543 + 10 6 0 1.453345 1.605676 0.001697 + 11 1 0 2.088181 1.383535 -0.862439 + 12 1 0 1.198144 2.667992 -0.033753 + 13 1 0 2.051022 1.432887 0.902751 + 14 1 0 -1.627297 1.997454 -0.005733 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.7084706 3.1868029 1.7512934 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.8782680843 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.8730084516 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -324.000261331 A.U. after 11 cycles + Convg = 0.7342D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7138740718D-01 E2= -0.4413815727D-01 + alpha-beta T2 = 0.3912745027D+00 E2= -0.2434942640D+00 + beta-beta T2 = 0.7138740718D-01 E2= -0.4413815727D-01 + E2(B2PLYPD) = -0.3317705785D+00 E(B2PLYPD) = -0.32433203190947D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.53D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.38D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.46D-04 Max=1.79D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.48D-04 Max=9.84D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.65D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.30D-05 Max=6.46D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=1.13D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=6.31D-06 Max=1.72D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=2.75D-06 Max=3.30D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.50D-06 Max=3.12D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.70D-07 Max=8.15D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-07 Max=2.34D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.61D-08 Max=6.83D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.97D-08 Max=1.53D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.56D-09 Max=4.76D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.45D-09 Max=1.02D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.73D-10 Max=5.04D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=9.85D-11 Max=7.73D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.005628990 0.002825705 -0.000145868 + 2 6 0.009665096 -0.001902265 -0.000588669 + 3 6 0.000456965 0.003223122 -0.000125853 + 4 8 -0.001884256 0.001033785 -0.000133841 + 5 6 -0.002681919 -0.003617349 0.000745306 + 6 6 -0.000445437 0.000608649 0.000470559 + 7 1 -0.000083898 -0.000127260 -0.000077332 + 8 1 -0.000062357 0.000168616 0.000151388 + 9 1 0.000293099 -0.000006304 -0.000260849 + 10 6 0.000302830 -0.002317013 -0.000154556 + 11 1 -0.000328015 0.000010900 0.000112664 + 12 1 0.000457136 -0.000036634 0.000010905 + 13 1 -0.000342658 0.000018069 -0.000048900 + 14 1 0.000282406 0.000117978 0.000045046 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009665096 RMS 0.002071426 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.007906774 RMS 0.001761103 + Search for a local minimum. + Step number 19 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 18 19 + DE= -1.97D-04 DEPred=-1.56D-04 R= 1.26D+00 + SS= 1.41D+00 RLast= 3.38D-01 DXNew= 1.5642D+00 1.0147D+00 + Trust test= 1.26D+00 RLast= 3.38D-01 DXMaxT set to 1.01D+00 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00109 0.01033 0.01091 0.01514 0.04281 + Eigenvalues --- 0.07245 0.07434 0.07463 0.07512 0.08138 + Eigenvalues --- 0.15666 0.16003 0.16034 0.16069 0.16127 + Eigenvalues --- 0.16186 0.16832 0.22347 0.25817 0.30377 + Eigenvalues --- 0.33471 0.34299 0.34305 0.34326 0.34399 + Eigenvalues --- 0.34435 0.34470 0.34989 0.37049 0.37973 + Eigenvalues --- 0.49026 0.54471 0.77532 0.93235 2.21266 + Eigenvalues --- 7.921601000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-1.74858902D-04 EMin= 1.08657510D-03 + Quartic linear search produced a step of 0.65692. + Iteration 1 RMS(Cart)= 0.04581542 RMS(Int)= 0.00196260 + Iteration 2 RMS(Cart)= 0.00203167 RMS(Int)= 0.00000382 + Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000299 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.50493 -0.00791 0.00138 -0.00498 -0.00360 2.50133 + R2 2.64732 -0.00130 -0.00356 0.00027 -0.00329 2.64403 + R3 2.70079 0.00320 -0.00066 0.00115 0.00049 2.70128 + R4 2.82300 0.00071 -0.00136 0.00182 0.00046 2.82347 + R5 2.57200 0.00053 0.00012 -0.00023 -0.00010 2.57190 + R6 2.82669 0.00017 -0.00014 0.00037 0.00023 2.82693 + R7 2.04213 -0.00011 -0.00010 -0.00025 -0.00035 2.04178 + R8 2.06996 -0.00007 0.00016 -0.00052 -0.00036 2.06960 + R9 2.06264 0.00003 -0.00005 0.00014 0.00008 2.06273 + R10 2.06830 -0.00005 0.00072 0.00009 0.00081 2.06911 + R11 2.06931 0.00007 -0.00005 0.00013 0.00008 2.06939 + R12 2.06569 -0.00008 -0.00005 -0.00012 -0.00017 2.06552 + R13 2.06920 0.00008 0.00017 0.00018 0.00034 2.06955 + A1 1.84303 -0.00450 -0.00123 -0.00048 -0.00171 1.84132 + A2 1.95383 0.00203 0.00077 0.00107 0.00184 1.95567 + A3 2.09874 -0.00073 0.00015 0.00146 0.00161 2.10035 + A4 2.23061 -0.00130 -0.00092 -0.00252 -0.00345 2.22717 + A5 1.79479 0.00422 0.00020 0.00068 0.00087 1.79566 + A6 2.19359 0.00191 -0.00411 0.01098 0.00687 2.20046 + A7 2.29481 -0.00614 0.00391 -0.01165 -0.00774 2.28707 + A8 2.32011 0.00057 0.00188 0.00223 0.00411 2.32422 + A9 1.93621 -0.00008 -0.00059 -0.00096 -0.00155 1.93465 + A10 1.91905 0.00028 -0.00118 0.00159 0.00041 1.91946 + A11 1.93395 -0.00020 0.00126 -0.00057 0.00070 1.93464 + A12 1.89473 -0.00006 0.00208 0.00048 0.00256 1.89729 + A13 1.87643 0.00017 -0.00130 0.00102 -0.00027 1.87616 + A14 1.90237 -0.00011 -0.00024 -0.00158 -0.00182 1.90054 + A15 1.93417 0.00053 -0.00130 0.00278 0.00148 1.93565 + A16 1.94877 -0.00084 0.00171 -0.00419 -0.00248 1.94629 + A17 1.93565 0.00051 -0.00066 0.00235 0.00169 1.93734 + A18 1.88273 0.00010 0.00040 0.00014 0.00055 1.88328 + A19 1.87646 -0.00038 -0.00021 -0.00096 -0.00118 1.87528 + A20 1.88333 0.00007 0.00006 -0.00014 -0.00008 1.88326 + D1 0.00122 0.00028 0.00133 -0.00061 0.00071 0.00193 + D2 3.13932 0.00032 0.00149 0.00080 0.00229 -3.14158 + D3 -0.00350 0.00054 -0.00170 0.00131 -0.00040 -0.00390 + D4 3.13690 0.00039 -0.00242 0.00415 0.00173 3.13863 + D5 -3.14128 0.00049 -0.00188 -0.00024 -0.00213 3.13978 + D6 -0.00087 0.00034 -0.00260 0.00260 0.00000 -0.00087 + D7 -1.92201 -0.00026 -0.09147 -0.01554 -0.10701 -2.02902 + D8 0.17408 -0.00019 -0.09003 -0.01453 -0.10455 0.06953 + D9 2.27825 -0.00028 -0.09029 -0.01583 -0.10611 2.17214 + D10 1.21549 -0.00020 -0.09128 -0.01388 -0.10516 1.11033 + D11 -2.97161 -0.00014 -0.08983 -0.01287 -0.10270 -3.07431 + D12 -0.86744 -0.00022 -0.09009 -0.01416 -0.10426 -0.97170 + D13 -3.13690 -0.00013 -0.00044 0.00111 0.00065 -3.13625 + D14 0.00598 0.00003 0.00034 -0.00199 -0.00164 0.00434 + D15 1.00730 0.00020 -0.00496 0.00079 -0.00416 1.00314 + D16 3.10663 0.00013 -0.00419 0.00006 -0.00413 3.10250 + D17 -1.07545 0.00000 -0.00341 -0.00134 -0.00475 -1.08020 + D18 -2.13584 0.00001 -0.00590 0.00450 -0.00140 -2.13724 + D19 -0.03651 -0.00006 -0.00513 0.00377 -0.00137 -0.03788 + D20 2.06459 -0.00019 -0.00435 0.00237 -0.00199 2.06261 + Item Value Threshold Converged? + Maximum Force 0.007907 0.000450 NO + RMS Force 0.001761 0.000300 NO + Maximum Displacement 0.162124 0.001800 NO + RMS Displacement 0.045824 0.001200 NO + Predicted change in Energy=-1.379642D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.531482 0.437413 -0.171598 + 2 6 0 0.222564 0.606858 -0.071285 + 3 6 0 -0.474180 -0.637852 0.021413 + 4 8 0 1.732054 -0.947121 -0.149586 + 5 6 0 0.531049 -1.553449 -0.037692 + 6 6 0 -0.361984 1.981849 -0.062259 + 7 1 0 -0.856200 2.188997 0.892871 + 8 1 0 0.424683 2.722529 -0.217269 + 9 1 0 -1.112602 2.091334 -0.851846 + 10 6 0 -1.954523 -0.811364 0.149204 + 11 1 0 -2.477405 -0.334639 -0.686568 + 12 1 0 -2.234654 -1.867801 0.162140 + 13 1 0 -2.325121 -0.353476 1.072440 + 14 1 0 0.549511 -2.633489 -0.013738 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.323647 0.000000 + 3 C 2.283884 1.429456 0.000000 + 4 O 1.399160 2.167843 2.234358 0.000000 + 5 C 2.232113 2.182480 1.360991 1.350025 0.000000 + 6 C 2.445905 1.494114 2.623436 3.601595 3.646429 + 7 H 3.146771 2.143943 2.982692 4.197739 4.098330 + 8 H 2.539458 2.130311 3.486700 3.896169 4.281069 + 9 H 3.192080 2.143738 2.935748 4.221072 4.080304 + 10 C 3.716798 2.607618 1.495945 3.701156 2.600709 + 11 H 4.114904 2.924862 2.146179 4.287543 3.310186 + 12 H 4.428225 3.495189 2.152174 4.084066 2.790674 + 13 H 4.128744 2.953142 2.147443 4.278601 3.290902 + 14 H 3.227945 3.257308 2.243156 2.064146 1.080464 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.095186 0.000000 + 8 H 1.091549 1.776999 0.000000 + 9 H 1.094925 1.766158 1.778859 0.000000 + 10 C 3.222256 3.280475 4.275899 3.183800 0.000000 + 11 H 3.198575 3.389936 4.241300 2.788431 1.095073 + 12 H 4.286847 4.346460 5.318567 4.238151 1.093024 + 13 H 3.255026 2.941793 4.322797 3.339188 1.095158 + 14 H 4.704734 5.104345 5.361337 5.078287 3.101109 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769130 0.000000 + 13 H 1.765688 1.769184 0.000000 + 14 H 3.860004 2.892885 3.826454 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.021287 -1.166498 0.001557 + 2 6 0 0.213112 -0.688694 -0.000822 + 3 6 0 0.235351 0.740589 -0.000044 + 4 8 0 -1.856682 -0.044107 0.001398 + 5 6 0 -1.086493 1.064659 -0.002186 + 6 6 0 1.382437 -1.618777 -0.001404 + 7 1 0 1.970641 -1.505962 0.915504 + 8 1 0 1.037130 -2.651933 -0.070920 + 9 1 0 2.046520 -1.409298 -0.846374 + 10 6 0 1.457973 1.602592 0.001401 + 11 1 0 2.094952 1.378676 -0.860750 + 12 1 0 1.200116 2.664034 -0.037985 + 13 1 0 2.055596 1.434580 0.903614 + 14 1 0 -1.616770 2.006033 -0.006836 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.7001876 3.1939328 1.7515834 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.9062979695 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.9010510087 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -324.000546342 A.U. after 11 cycles + Convg = 0.8098D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7132930011D-01 E2= -0.4412350851D-01 + alpha-beta T2 = 0.3909874021D+00 E2= -0.2434267335D+00 + beta-beta T2 = 0.7132930011D-01 E2= -0.4412350851D-01 + E2(B2PLYPD) = -0.3316737505D+00 E(B2PLYPD) = -0.32433222009224D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=7.51D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.39D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.44D-04 Max=1.78D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.81D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.67D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.29D-05 Max=6.50D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=1.11D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=6.17D-06 Max=1.68D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=2.71D-06 Max=3.29D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.49D-06 Max=3.13D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.71D-07 Max=8.37D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-07 Max=2.32D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.57D-08 Max=6.68D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.97D-08 Max=1.47D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.54D-09 Max=4.96D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.43D-09 Max=1.07D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.71D-10 Max=5.15D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=9.77D-11 Max=7.62D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.005081385 0.002176488 0.000076619 + 2 6 0.006857756 -0.000745393 -0.000317800 + 3 6 0.000193981 0.002040947 -0.000392156 + 4 8 -0.000929316 -0.001194871 -0.000102051 + 5 6 -0.001218724 -0.001211807 0.000459272 + 6 6 -0.000422692 0.000490741 0.000291200 + 7 1 0.000036625 -0.000015992 -0.000049530 + 8 1 -0.000075676 0.000092269 0.000050966 + 9 1 0.000258846 -0.000051983 -0.000084066 + 10 6 0.000229140 -0.001587022 -0.000052216 + 11 1 -0.000231534 -0.000041881 0.000069912 + 12 1 0.000355142 -0.000048641 0.000011252 + 13 1 -0.000235231 -0.000002541 -0.000046317 + 14 1 0.000263069 0.000099687 0.000084916 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006857756 RMS 0.001476649 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.006067561 RMS 0.001151362 + Search for a local minimum. + Step number 20 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 18 19 20 + DE= -1.88D-04 DEPred=-1.38D-04 R= 1.36D+00 + SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.7065D+00 7.7302D-01 + Trust test= 1.36D+00 RLast= 2.58D-01 DXMaxT set to 1.01D+00 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00127 0.01032 0.01091 0.01512 0.04279 + Eigenvalues --- 0.07254 0.07405 0.07467 0.07508 0.08144 + Eigenvalues --- 0.15460 0.15816 0.16005 0.16041 0.16101 + Eigenvalues --- 0.16186 0.16933 0.19645 0.25726 0.27355 + Eigenvalues --- 0.32354 0.34298 0.34302 0.34327 0.34402 + Eigenvalues --- 0.34430 0.34459 0.34864 0.35928 0.37949 + Eigenvalues --- 0.48575 0.55343 0.74838 0.90111 2.06110 + Eigenvalues --- 8.155571000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-7.17557509D-05 EMin= 1.27096762D-03 + Quartic linear search produced a step of 0.92231. + Iteration 1 RMS(Cart)= 0.03783954 RMS(Int)= 0.00125424 + Iteration 2 RMS(Cart)= 0.00130032 RMS(Int)= 0.00000356 + Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000343 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.50133 -0.00607 -0.00332 -0.00345 -0.00677 2.49456 + R2 2.64403 0.00105 -0.00304 0.00398 0.00095 2.64498 + R3 2.70128 0.00098 0.00045 0.00075 0.00120 2.70248 + R4 2.82347 0.00055 0.00043 0.00105 0.00147 2.82494 + R5 2.57190 0.00002 -0.00010 -0.00039 -0.00049 2.57141 + R6 2.82693 0.00008 0.00021 -0.00010 0.00012 2.82705 + R7 2.04178 -0.00009 -0.00033 0.00002 -0.00031 2.04147 + R8 2.06960 -0.00006 -0.00033 -0.00023 -0.00056 2.06904 + R9 2.06273 0.00000 0.00008 -0.00008 0.00000 2.06273 + R10 2.06911 -0.00012 0.00074 -0.00046 0.00028 2.06939 + R11 2.06939 0.00004 0.00007 0.00004 0.00012 2.06951 + R12 2.06552 -0.00004 -0.00016 0.00002 -0.00014 2.06537 + R13 2.06955 0.00004 0.00032 0.00002 0.00033 2.06988 + A1 1.84132 -0.00285 -0.00157 0.00107 -0.00051 1.84082 + A2 1.95567 -0.00145 0.00170 -0.00018 0.00151 1.95718 + A3 2.10035 0.00085 0.00148 0.00021 0.00169 2.10204 + A4 2.22717 0.00060 -0.00318 -0.00003 -0.00321 2.22396 + A5 1.79566 0.00025 0.00080 -0.00039 0.00041 1.79607 + A6 2.20046 0.00284 0.00633 0.00838 0.01472 2.21517 + A7 2.28707 -0.00309 -0.00714 -0.00799 -0.01513 2.27194 + A8 2.32422 0.00052 0.00379 -0.00091 0.00288 2.32709 + A9 1.93465 0.00002 -0.00143 0.00021 -0.00122 1.93344 + A10 1.91946 0.00018 0.00038 0.00056 0.00093 1.92040 + A11 1.93464 -0.00020 0.00064 -0.00110 -0.00046 1.93418 + A12 1.89729 -0.00007 0.00236 -0.00060 0.00176 1.89905 + A13 1.87616 0.00014 -0.00025 0.00124 0.00098 1.87714 + A14 1.90054 -0.00007 -0.00168 -0.00030 -0.00198 1.89856 + A15 1.93565 0.00040 0.00137 0.00178 0.00315 1.93880 + A16 1.94629 -0.00066 -0.00229 -0.00345 -0.00574 1.94056 + A17 1.93734 0.00038 0.00155 0.00203 0.00358 1.94092 + A18 1.88328 0.00007 0.00050 -0.00016 0.00035 1.88363 + A19 1.87528 -0.00026 -0.00109 -0.00008 -0.00118 1.87411 + A20 1.88326 0.00006 -0.00007 -0.00011 -0.00017 1.88308 + D1 0.00193 0.00023 0.00066 -0.00112 -0.00047 0.00147 + D2 -3.14158 0.00030 0.00211 -0.00138 0.00073 -3.14084 + D3 -0.00390 0.00047 -0.00037 0.00187 0.00151 -0.00239 + D4 3.13863 0.00031 0.00160 -0.00212 -0.00052 3.13811 + D5 3.13978 0.00040 -0.00196 0.00215 0.00020 3.13998 + D6 -0.00087 0.00024 0.00000 -0.00183 -0.00183 -0.00270 + D7 -2.02902 -0.00011 -0.09870 0.01430 -0.08440 -2.11342 + D8 0.06953 -0.00008 -0.09643 0.01406 -0.08237 -0.01285 + D9 2.17214 -0.00017 -0.09787 0.01333 -0.08454 2.08760 + D10 1.11033 -0.00004 -0.09699 0.01399 -0.08299 1.02734 + D11 -3.07431 0.00000 -0.09472 0.01375 -0.08097 3.12791 + D12 -0.97170 -0.00010 -0.09616 0.01302 -0.08313 -1.05483 + D13 -3.13625 -0.00017 0.00060 -0.00374 -0.00313 -3.13938 + D14 0.00434 0.00001 -0.00152 0.00054 -0.00098 0.00335 + D15 1.00314 0.00022 -0.00384 0.00756 0.00372 1.00686 + D16 3.10250 0.00014 -0.00381 0.00624 0.00243 3.10493 + D17 -1.08020 0.00003 -0.00439 0.00516 0.00077 -1.07944 + D18 -2.13724 0.00001 -0.00129 0.00240 0.00111 -2.13613 + D19 -0.03788 -0.00007 -0.00126 0.00109 -0.00017 -0.03805 + D20 2.06261 -0.00018 -0.00183 0.00000 -0.00184 2.06077 + Item Value Threshold Converged? + Maximum Force 0.006068 0.000450 NO + RMS Force 0.001151 0.000300 NO + Maximum Displacement 0.132476 0.001800 NO + RMS Displacement 0.037844 0.001200 NO + Predicted change in Energy=-9.134675D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.529746 0.437518 -0.189184 + 2 6 0 0.225892 0.611448 -0.078378 + 3 6 0 -0.476808 -0.630040 0.021992 + 4 8 0 1.724823 -0.948294 -0.166348 + 5 6 0 0.522742 -1.551115 -0.042156 + 6 6 0 -0.356257 1.988290 -0.067531 + 7 1 0 -0.914504 2.166676 0.857305 + 8 1 0 0.439423 2.731279 -0.147166 + 9 1 0 -1.050308 2.124030 -0.903627 + 10 6 0 -1.954268 -0.817514 0.163443 + 11 1 0 -2.492130 -0.349924 -0.668052 + 12 1 0 -2.217992 -1.878028 0.180664 + 13 1 0 -2.324434 -0.363614 1.089029 + 14 1 0 0.538750 -2.630923 -0.013766 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.320062 0.000000 + 3 C 2.282659 1.430089 0.000000 + 4 O 1.399661 2.165024 2.232473 0.000000 + 5 C 2.233905 2.183142 1.360733 1.350486 0.000000 + 6 C 2.444729 1.494893 2.622631 3.600581 3.647008 + 7 H 3.171669 2.143534 2.951431 4.209151 4.086156 + 8 H 2.540061 2.131668 3.488059 3.897676 4.284491 + 9 H 3.164085 2.144208 2.961515 4.205248 4.089414 + 10 C 3.719919 2.617920 1.496008 3.696156 2.591528 + 11 H 4.126120 2.942719 2.148522 4.288641 3.305157 + 12 H 4.420868 3.498166 2.148109 4.065785 2.769142 + 13 H 4.138882 2.969469 2.150179 4.279521 3.285749 + 14 H 3.229268 3.258071 2.244142 2.064289 1.080300 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094890 0.000000 + 8 H 1.091550 1.777880 0.000000 + 9 H 1.095075 1.766676 1.777719 0.000000 + 10 C 3.237209 3.235420 4.291872 3.257064 0.000000 + 11 H 3.223325 3.338995 4.284756 2.873116 1.095135 + 12 H 4.298380 4.303086 5.330576 4.307626 1.092948 + 13 H 3.277622 2.905850 4.329601 3.432558 1.095335 + 14 H 4.705428 5.087993 5.364780 5.091811 3.087878 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769343 0.000000 + 13 H 1.765119 1.769154 0.000000 + 14 H 3.849322 2.864312 3.815059 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.021853 -1.166508 0.001750 + 2 6 0 0.210701 -0.693887 -0.000304 + 3 6 0 0.239627 0.735910 -0.000723 + 4 8 0 -1.853427 -0.040659 0.000780 + 5 6 0 -1.080304 1.066629 -0.001915 + 6 6 0 1.379273 -1.626166 -0.000965 + 7 1 0 2.013706 -1.454353 0.874682 + 8 1 0 1.032049 -2.660915 0.013626 + 9 1 0 1.997781 -1.474392 -0.891808 + 10 6 0 1.453576 1.610189 0.001312 + 11 1 0 2.094118 1.396943 -0.860984 + 12 1 0 1.179003 2.667395 -0.036916 + 13 1 0 2.054934 1.451068 0.902870 + 14 1 0 -1.608431 2.009033 -0.004382 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6780978 3.2076920 1.7507240 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.8994219590 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.8941958559 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -324.000804330 A.U. after 11 cycles + Convg = 0.6986D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7124105892D-01 E2= -0.4409888932D-01 + alpha-beta T2 = 0.3905594515D+00 E2= -0.2433283327D+00 + beta-beta T2 = 0.7124105892D-01 E2= -0.4409888932D-01 + E2(B2PLYPD) = -0.3315261114D+00 E(B2PLYPD) = -0.32433233044170D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=7.53D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.38D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.76D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.45D-04 Max=9.71D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.13D-04 Max=1.80D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.27D-05 Max=6.50D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=4.85D-06 Max=1.07D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=2.25D-06 Max=2.53D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-06 Max=3.54D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.61D-07 Max=8.08D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.56D-07 Max=2.37D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.54D-08 Max=6.48D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.97D-08 Max=1.46D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.55D-09 Max=5.00D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.42D-09 Max=1.07D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.73D-10 Max=5.12D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=9.81D-11 Max=7.85D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.002377963 0.000992543 0.000102278 + 2 6 0.002286269 0.000218765 0.000089054 + 3 6 -0.000049493 0.000425429 -0.000211503 + 4 8 0.000071236 -0.001744757 -0.000094037 + 5 6 -0.000006780 0.000407099 0.000138489 + 6 6 -0.000206248 0.000225161 0.000012939 + 7 1 0.000084512 0.000030355 -0.000000162 + 8 1 -0.000030782 0.000039623 -0.000031733 + 9 1 0.000111108 -0.000033919 0.000041484 + 10 6 0.000022623 -0.000489916 -0.000075287 + 11 1 -0.000113324 -0.000077719 0.000020048 + 12 1 0.000121925 -0.000031724 0.000014863 + 13 1 -0.000034614 0.000008541 -0.000041939 + 14 1 0.000121534 0.000030519 0.000035506 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002377963 RMS 0.000613850 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.002179971 RMS 0.000624437 + Search for a local minimum. + Step number 21 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 19 20 21 + DE= -1.10D-04 DEPred=-9.13D-05 R= 1.21D+00 + SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.7065D+00 6.1512D-01 + Trust test= 1.21D+00 RLast= 2.05D-01 DXMaxT set to 1.01D+00 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00145 0.01026 0.01085 0.01511 0.04277 + Eigenvalues --- 0.07277 0.07328 0.07474 0.07507 0.08122 + Eigenvalues --- 0.14156 0.15819 0.16005 0.16040 0.16104 + Eigenvalues --- 0.16177 0.17044 0.17932 0.25179 0.26344 + Eigenvalues --- 0.32282 0.34298 0.34303 0.34327 0.34403 + Eigenvalues --- 0.34420 0.34459 0.34830 0.35891 0.37955 + Eigenvalues --- 0.48549 0.56390 0.71669 0.87086 2.15282 + Eigenvalues --- 8.161051000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + RFO step: Lambda=-1.86184831D-05 EMin= 1.45300697D-03 + Quartic linear search produced a step of 0.25213. + Iteration 1 RMS(Cart)= 0.00591249 RMS(Int)= 0.00001539 + Iteration 2 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000130 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.49456 -0.00218 -0.00171 -0.00114 -0.00285 2.49171 + R2 2.64498 0.00174 0.00024 0.00232 0.00256 2.64754 + R3 2.70248 -0.00028 0.00030 0.00075 0.00105 2.70353 + R4 2.82494 0.00026 0.00037 0.00058 0.00095 2.82589 + R5 2.57141 -0.00022 -0.00012 -0.00012 -0.00024 2.57117 + R6 2.82705 0.00007 0.00003 0.00017 0.00020 2.82724 + R7 2.04147 -0.00003 -0.00008 0.00007 -0.00001 2.04147 + R8 2.06904 -0.00004 -0.00014 -0.00008 -0.00022 2.06882 + R9 2.06273 0.00001 0.00000 0.00003 0.00003 2.06277 + R10 2.06939 -0.00011 0.00007 -0.00034 -0.00027 2.06913 + R11 2.06951 0.00001 0.00003 0.00001 0.00004 2.06955 + R12 2.06537 0.00000 -0.00004 0.00004 0.00001 2.06538 + R13 2.06988 -0.00002 0.00008 -0.00010 -0.00001 2.06987 + A1 1.84082 -0.00042 -0.00013 0.00072 0.00059 1.84140 + A2 1.95718 -0.00206 0.00038 -0.00030 0.00008 1.95726 + A3 2.10204 0.00097 0.00043 -0.00033 0.00010 2.10214 + A4 2.22396 0.00109 -0.00081 0.00063 -0.00018 2.22378 + A5 1.79607 -0.00152 0.00010 -0.00031 -0.00021 1.79587 + A6 2.21517 0.00181 0.00371 0.00313 0.00684 2.22201 + A7 2.27194 -0.00029 -0.00381 -0.00282 -0.00663 2.26530 + A8 2.32709 0.00024 0.00073 -0.00087 -0.00014 2.32695 + A9 1.93344 0.00003 -0.00031 0.00007 -0.00024 1.93319 + A10 1.92040 0.00006 0.00024 0.00036 0.00059 1.92099 + A11 1.93418 -0.00007 -0.00012 -0.00037 -0.00049 1.93369 + A12 1.89905 -0.00005 0.00044 -0.00064 -0.00020 1.89885 + A13 1.87714 0.00006 0.00025 0.00062 0.00087 1.87801 + A14 1.89856 -0.00003 -0.00050 -0.00004 -0.00054 1.89802 + A15 1.93880 0.00022 0.00079 0.00115 0.00195 1.94074 + A16 1.94056 -0.00024 -0.00145 -0.00117 -0.00262 1.93794 + A17 1.94092 0.00006 0.00090 0.00025 0.00115 1.94207 + A18 1.88363 -0.00001 0.00009 -0.00030 -0.00021 1.88342 + A19 1.87411 -0.00008 -0.00030 0.00006 -0.00024 1.87387 + A20 1.88308 0.00004 -0.00004 -0.00001 -0.00005 1.88304 + D1 0.00147 0.00014 -0.00012 -0.00073 -0.00085 0.00062 + D2 -3.14084 0.00021 0.00018 -0.00006 0.00012 -3.14072 + D3 -0.00239 0.00027 0.00038 0.00106 0.00144 -0.00095 + D4 3.13811 0.00020 -0.00013 0.00190 0.00176 3.13987 + D5 3.13998 0.00020 0.00005 0.00033 0.00038 3.14036 + D6 -0.00270 0.00012 -0.00046 0.00117 0.00070 -0.00200 + D7 -2.11342 0.00000 -0.02128 0.02070 -0.00057 -2.11400 + D8 -0.01285 0.00000 -0.02077 0.02018 -0.00059 -0.01343 + D9 2.08760 -0.00005 -0.02131 0.02012 -0.00119 2.08641 + D10 1.02734 0.00008 -0.02092 0.02149 0.00056 1.02790 + D11 3.12791 0.00008 -0.02041 0.02096 0.00055 3.12846 + D12 -1.05483 0.00003 -0.02096 0.02091 -0.00006 -1.05489 + D13 -3.13938 -0.00008 -0.00079 0.00040 -0.00039 -3.13977 + D14 0.00335 0.00001 -0.00025 -0.00048 -0.00073 0.00262 + D15 1.00686 0.00013 0.00094 0.00384 0.00478 1.01164 + D16 3.10493 0.00010 0.00061 0.00345 0.00406 3.10900 + D17 -1.07944 0.00003 0.00019 0.00282 0.00302 -1.07642 + D18 -2.13613 0.00002 0.00028 0.00491 0.00520 -2.13093 + D19 -0.03805 0.00000 -0.00004 0.00453 0.00448 -0.03357 + D20 2.06077 -0.00007 -0.00046 0.00390 0.00343 2.06420 + Item Value Threshold Converged? + Maximum Force 0.002180 0.000450 NO + RMS Force 0.000624 0.000300 NO + Maximum Displacement 0.020857 0.001800 NO + RMS Displacement 0.005910 0.001200 NO + Predicted change in Energy=-1.403040D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.528834 0.437782 -0.190273 + 2 6 0 0.226925 0.613954 -0.078111 + 3 6 0 -0.478445 -0.626672 0.022139 + 4 8 0 1.722354 -0.949620 -0.167557 + 5 6 0 0.519451 -1.549365 -0.041827 + 6 6 0 -0.352989 1.992279 -0.066892 + 7 1 0 -0.910207 2.171387 0.858286 + 8 1 0 0.443520 2.734356 -0.147006 + 9 1 0 -1.046681 2.128920 -0.902955 + 10 6 0 -1.955108 -0.821491 0.163075 + 11 1 0 -2.496571 -0.360961 -0.670053 + 12 1 0 -2.210459 -1.883998 0.183569 + 13 1 0 -2.329433 -0.367594 1.086981 + 14 1 0 0.533484 -2.629190 -0.013149 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.318554 0.000000 + 3 C 2.281962 1.430646 0.000000 + 4 O 1.401018 2.165426 2.232441 0.000000 + 5 C 2.233751 2.183308 1.360607 1.349991 0.000000 + 6 C 2.443960 1.495395 2.623465 3.601660 3.647605 + 7 H 3.170770 2.143713 2.952066 4.209919 4.086333 + 8 H 2.540478 2.132549 3.489288 3.899681 4.285684 + 9 H 3.162458 2.144193 2.961752 4.205445 4.089509 + 10 C 3.721355 2.622964 1.496112 3.694518 2.587514 + 11 H 4.131836 2.952674 2.150015 4.289329 3.302024 + 12 H 4.417322 3.499868 2.146346 4.057507 2.759563 + 13 H 4.143215 2.975876 2.151085 4.281307 3.284345 + 14 H 3.229305 3.258247 2.243953 2.063542 1.080297 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094772 0.000000 + 8 H 1.091568 1.777673 0.000000 + 9 H 1.094935 1.767031 1.777276 0.000000 + 10 C 3.246071 3.245374 4.300420 3.265973 0.000000 + 11 H 3.239828 3.356360 4.301011 2.890662 1.095158 + 12 H 4.305630 4.311849 5.336860 4.317224 1.092952 + 13 H 3.287363 2.917692 4.339825 3.440622 1.095328 + 14 H 4.706028 5.088141 5.365969 5.091982 3.080896 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769229 0.000000 + 13 H 1.764978 1.769121 0.000000 + 14 H 3.841564 2.850128 3.810694 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.018795 -1.168733 0.001015 + 2 6 0 0.212011 -0.695764 0.000129 + 3 6 0 0.240031 0.734607 -0.000357 + 4 8 0 -1.852647 -0.042883 0.000309 + 5 6 0 -1.080057 1.064176 -0.000945 + 6 6 0 1.381740 -1.627399 -0.000590 + 7 1 0 2.015568 -1.455238 0.875279 + 8 1 0 1.035969 -2.662660 0.013514 + 9 1 0 1.999605 -1.474830 -0.891571 + 10 6 0 1.447491 1.618006 0.000685 + 11 1 0 2.087865 1.414354 -0.864079 + 12 1 0 1.162135 2.672503 -0.033262 + 13 1 0 2.053157 1.462108 0.899911 + 14 1 0 -1.608849 2.006204 -0.002897 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6656408 3.2136331 1.7496625 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.8578636649 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.8526499930 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -324.000870109 A.U. after 10 cycles + Convg = 0.4333D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7121332748D-01 E2= -0.4408895545D-01 + alpha-beta T2 = 0.3904453461D+00 E2= -0.2433006439D+00 + beta-beta T2 = 0.7121332748D-01 E2= -0.4408895545D-01 + E2(B2PLYPD) = -0.3314785548D+00 E(B2PLYPD) = -0.32433234866401D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=7.54D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.41D-04 Max=1.75D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.45D-04 Max=9.67D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.87D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.27D-05 Max=6.47D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.16D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=4.22D-06 Max=7.59D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=1.84D-06 Max=1.86D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-06 Max=3.33D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=5.29D-07 Max=7.02D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.58D-07 Max=2.51D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.53D-08 Max=6.40D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.98D-08 Max=1.47D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.57D-09 Max=4.98D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.43D-09 Max=1.13D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.76D-10 Max=5.06D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=9.86D-11 Max=8.07D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000806479 0.000429621 0.000045594 + 2 6 0.000510677 0.000266956 0.000097021 + 3 6 -0.000057107 -0.000018033 -0.000128213 + 4 8 0.000190189 -0.000966612 -0.000033231 + 5 6 0.000123329 0.000393593 -0.000019577 + 6 6 -0.000029352 0.000042964 -0.000021259 + 7 1 0.000011634 0.000031291 0.000017077 + 8 1 0.000020751 -0.000027608 -0.000012726 + 9 1 0.000005552 -0.000031522 0.000032422 + 10 6 -0.000010551 -0.000091312 0.000000775 + 11 1 -0.000020399 -0.000041855 -0.000012383 + 12 1 0.000031402 -0.000013101 0.000025170 + 13 1 -0.000007470 0.000021154 -0.000024075 + 14 1 0.000037823 0.000004465 0.000033406 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000966612 RMS 0.000237291 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000982534 RMS 0.000277331 + Search for a local minimum. + Step number 22 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 19 20 21 22 + DE= -1.82D-05 DEPred=-1.40D-05 R= 1.30D+00 + SS= 1.41D+00 RLast= 1.55D-02 DXNew= 1.7065D+00 4.6404D-02 + Trust test= 1.30D+00 RLast= 1.55D-02 DXMaxT set to 1.01D+00 + Eigenvalues --- 0.00152 0.00964 0.01081 0.01510 0.04268 + Eigenvalues --- 0.07251 0.07295 0.07477 0.07507 0.08045 + Eigenvalues --- 0.13280 0.15807 0.16005 0.16051 0.16127 + Eigenvalues --- 0.16143 0.16803 0.17881 0.24445 0.26377 + Eigenvalues --- 0.32318 0.34298 0.34303 0.34335 0.34398 + Eigenvalues --- 0.34409 0.34461 0.34919 0.35940 0.37955 + Eigenvalues --- 0.48673 0.54757 0.67682 0.84907 2.15240 + Eigenvalues --- 7.958521000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 + RFO step: Lambda=-3.46583006D-06. + DIIS coeffs: 1.43379 -0.43379 + Iteration 1 RMS(Cart)= 0.00621605 RMS(Int)= 0.00002675 + Iteration 2 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000035 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.49171 -0.00054 -0.00124 0.00013 -0.00111 2.49060 + R2 2.64754 0.00098 0.00111 0.00095 0.00206 2.64960 + R3 2.70353 -0.00028 0.00046 0.00003 0.00049 2.70402 + R4 2.82589 0.00001 0.00041 -0.00021 0.00020 2.82609 + R5 2.57117 -0.00015 -0.00010 -0.00003 -0.00013 2.57104 + R6 2.82724 0.00002 0.00009 0.00000 0.00009 2.82733 + R7 2.04147 0.00000 0.00000 0.00005 0.00005 2.04152 + R8 2.06882 0.00001 -0.00010 0.00013 0.00003 2.06885 + R9 2.06277 0.00000 0.00002 -0.00001 0.00000 2.06277 + R10 2.06913 -0.00003 -0.00012 -0.00007 -0.00018 2.06894 + R11 2.06955 0.00000 0.00002 0.00001 0.00002 2.06957 + R12 2.06538 0.00001 0.00000 0.00002 0.00003 2.06541 + R13 2.06987 -0.00001 -0.00001 -0.00003 -0.00003 2.06984 + A1 1.84140 0.00016 0.00025 0.00026 0.00052 1.84192 + A2 1.95726 -0.00095 0.00003 -0.00015 -0.00011 1.95715 + A3 2.10214 0.00042 0.00004 -0.00029 -0.00024 2.10189 + A4 2.22378 0.00052 -0.00008 0.00044 0.00036 2.22414 + A5 1.79587 -0.00089 -0.00009 -0.00012 -0.00021 1.79566 + A6 2.22201 0.00067 0.00297 -0.00024 0.00273 2.22474 + A7 2.26530 0.00021 -0.00288 0.00036 -0.00252 2.26279 + A8 2.32695 0.00007 -0.00006 -0.00061 -0.00067 2.32628 + A9 1.93319 0.00004 -0.00010 0.00036 0.00025 1.93345 + A10 1.92099 -0.00005 0.00026 -0.00050 -0.00024 1.92075 + A11 1.93369 -0.00003 -0.00021 -0.00017 -0.00038 1.93331 + A12 1.89885 0.00000 -0.00009 -0.00016 -0.00025 1.89860 + A13 1.87801 0.00000 0.00038 -0.00005 0.00033 1.87834 + A14 1.89802 0.00003 -0.00023 0.00053 0.00030 1.89832 + A15 1.94074 0.00005 0.00084 -0.00018 0.00066 1.94140 + A16 1.93794 -0.00006 -0.00113 0.00009 -0.00104 1.93690 + A17 1.94207 0.00001 0.00050 0.00000 0.00050 1.94257 + A18 1.88342 0.00000 -0.00009 -0.00004 -0.00013 1.88329 + A19 1.87387 -0.00001 -0.00010 0.00009 -0.00001 1.87386 + A20 1.88304 0.00001 -0.00002 0.00004 0.00002 1.88305 + D1 0.00062 0.00004 -0.00037 -0.00020 -0.00057 0.00005 + D2 -3.14072 0.00007 0.00005 -0.00074 -0.00068 -3.14140 + D3 -0.00095 0.00010 0.00062 0.00031 0.00093 -0.00002 + D4 3.13987 0.00006 0.00076 -0.00069 0.00008 3.13995 + D5 3.14036 0.00007 0.00017 0.00089 0.00106 3.14142 + D6 -0.00200 0.00003 0.00031 -0.00010 0.00020 -0.00180 + D7 -2.11400 0.00001 -0.00025 0.01234 0.01209 -2.10191 + D8 -0.01343 0.00001 -0.00026 0.01204 0.01179 -0.00165 + D9 2.08641 0.00000 -0.00052 0.01228 0.01176 2.09817 + D10 1.02790 0.00004 0.00024 0.01171 0.01196 1.03985 + D11 3.12846 0.00004 0.00024 0.01142 0.01165 3.14011 + D12 -1.05489 0.00003 -0.00002 0.01165 0.01163 -1.04326 + D13 -3.13977 -0.00005 -0.00017 -0.00088 -0.00104 -3.14081 + D14 0.00262 -0.00001 -0.00032 0.00015 -0.00017 0.00246 + D15 1.01164 0.00007 0.00207 0.00374 0.00581 1.01745 + D16 3.10900 0.00006 0.00176 0.00363 0.00539 3.11439 + D17 -1.07642 0.00004 0.00131 0.00374 0.00505 -1.07137 + D18 -2.13093 0.00002 0.00225 0.00248 0.00473 -2.12620 + D19 -0.03357 0.00001 0.00194 0.00237 0.00431 -0.02926 + D20 2.06420 -0.00001 0.00149 0.00248 0.00397 2.06817 + Item Value Threshold Converged? + Maximum Force 0.000983 0.000450 NO + RMS Force 0.000277 0.000300 YES + Maximum Displacement 0.020990 0.001800 NO + RMS Displacement 0.006216 0.001200 NO + Predicted change in Energy=-3.509567D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.528353 0.438133 -0.188548 + 2 6 0 0.227061 0.615114 -0.077383 + 3 6 0 -0.479319 -0.625369 0.021177 + 4 8 0 1.721737 -0.950394 -0.166182 + 5 6 0 0.518289 -1.548356 -0.041560 + 6 6 0 -0.351509 1.994113 -0.065319 + 7 1 0 -0.899100 2.177422 0.864790 + 8 1 0 0.445004 2.734959 -0.156065 + 9 1 0 -1.053249 2.128012 -0.894959 + 10 6 0 -1.955737 -0.823415 0.160666 + 11 1 0 -2.497697 -0.368385 -0.675172 + 12 1 0 -2.207275 -1.886761 0.185146 + 13 1 0 -2.333109 -0.367073 1.082104 + 14 1 0 0.531227 -2.628211 -0.012469 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.317969 0.000000 + 3 C 2.281615 1.430903 0.000000 + 4 O 1.402108 2.166277 2.232799 0.000000 + 5 C 2.233378 2.183278 1.360538 1.349584 0.000000 + 6 C 2.443387 1.495502 2.624024 3.602588 3.647766 + 7 H 3.166571 2.144000 2.956947 4.208910 4.088018 + 8 H 2.539706 2.132471 3.489640 3.900253 4.285472 + 9 H 3.165340 2.143941 2.958007 4.208117 4.088240 + 10 C 3.721873 2.625003 1.496158 3.694153 2.585970 + 11 H 4.134774 2.957859 2.150533 4.289689 3.299995 + 12 H 4.415846 3.500613 2.145654 4.054301 2.755833 + 13 H 4.144128 2.977175 2.151469 4.282553 3.284588 + 14 H 3.229200 3.258204 2.243594 2.063011 1.080324 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094788 0.000000 + 8 H 1.091569 1.777529 0.000000 + 9 H 1.094838 1.767179 1.777389 0.000000 + 10 C 3.250089 3.258420 4.304172 3.261863 0.000000 + 11 H 3.249529 3.377593 4.308098 2.892530 1.095171 + 12 H 4.309035 4.323289 5.339598 4.314719 1.092966 + 13 H 3.289151 2.928833 4.344373 3.431074 1.095311 + 14 H 4.706155 5.090141 5.365785 5.090286 3.077703 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769168 0.000000 + 13 H 1.764968 1.769130 0.000000 + 14 H 3.836713 2.843975 3.809889 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.016733 -1.170093 0.000545 + 2 6 0 0.213164 -0.696390 -0.000065 + 3 6 0 0.239927 0.734262 -0.000689 + 4 8 0 -1.852682 -0.044440 0.000273 + 5 6 0 -1.080454 1.062375 -0.000420 + 6 6 0 1.383462 -1.627480 -0.000233 + 7 1 0 2.010497 -1.463321 0.882060 + 8 1 0 1.037920 -2.662911 0.001897 + 9 1 0 2.007707 -1.466318 -0.885115 + 10 6 0 1.444227 1.622041 0.000483 + 11 1 0 2.082971 1.425177 -0.867071 + 12 1 0 1.153865 2.675343 -0.028141 + 13 1 0 2.053326 1.465160 0.897195 + 14 1 0 -1.609656 2.004205 -0.001277 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6602015 3.2158579 1.7490833 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.8306466565 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.8254388424 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -324.000882183 A.U. after 10 cycles + Convg = 0.5335D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7120861918D-01 E2= -0.4408605387D-01 + alpha-beta T2 = 0.3904377158D+00 E2= -0.2432984976D+00 + beta-beta T2 = 0.7120861918D-01 E2= -0.4408605387D-01 + E2(B2PLYPD) = -0.3314706053D+00 E(B2PLYPD) = -0.32433235278793D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.55D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.41D-04 Max=1.75D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.45D-04 Max=9.66D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.91D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.47D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=4.01D-06 Max=7.43D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-06 Max=1.49D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=8.20D-07 Max=2.46D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=4.55D-07 Max=5.00D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=2.78D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.51D-08 Max=6.32D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.98D-08 Max=1.48D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.59D-09 Max=4.98D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.44D-09 Max=1.12D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.78D-10 Max=5.02D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=9.91D-11 Max=8.21D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000019909 0.000139951 -0.000013392 + 2 6 -0.000080821 0.000092469 0.000077741 + 3 6 -0.000011841 -0.000123793 0.000017056 + 4 8 0.000048148 -0.000231022 -0.000000655 + 5 6 0.000056158 0.000104490 -0.000052623 + 6 6 0.000031724 -0.000008502 -0.000028992 + 7 1 -0.000009936 0.000004817 0.000004381 + 8 1 0.000014514 -0.000017035 0.000000380 + 9 1 -0.000020954 -0.000003357 0.000013665 + 10 6 -0.000013275 0.000041102 -0.000014736 + 11 1 -0.000002787 -0.000021046 -0.000019401 + 12 1 -0.000004310 0.000000784 0.000025361 + 13 1 0.000011918 0.000025617 -0.000016176 + 14 1 0.000001371 -0.000004474 0.000007392 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000231022 RMS 0.000057213 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000235024 RMS 0.000051701 + Search for a local minimum. + Step number 23 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 19 20 21 22 23 + DE= -4.12D-06 DEPred=-3.51D-06 R= 1.18D+00 + SS= 1.41D+00 RLast= 3.18D-02 DXNew= 1.7065D+00 9.5308D-02 + Trust test= 1.18D+00 RLast= 3.18D-02 DXMaxT set to 1.01D+00 + Eigenvalues --- 0.00129 0.00818 0.01081 0.01515 0.04271 + Eigenvalues --- 0.07283 0.07309 0.07486 0.07506 0.08040 + Eigenvalues --- 0.14410 0.15683 0.15996 0.16029 0.16065 + Eigenvalues --- 0.16146 0.16792 0.18165 0.24615 0.26558 + Eigenvalues --- 0.32281 0.34295 0.34300 0.34332 0.34400 + Eigenvalues --- 0.34412 0.34460 0.34911 0.35905 0.37944 + Eigenvalues --- 0.48605 0.51974 0.67798 0.85177 2.07496 + Eigenvalues --- 7.946011000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 + RFO step: Lambda=-2.03147112D-07. + DIIS coeffs: 1.48393 -0.65987 0.17594 + Iteration 1 RMS(Cart)= 0.00333884 RMS(Int)= 0.00000803 + Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000016 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.49060 0.00004 -0.00003 -0.00001 -0.00005 2.49055 + R2 2.64960 0.00024 0.00055 0.00013 0.00068 2.65028 + R3 2.70402 -0.00004 0.00005 0.00009 0.00014 2.70416 + R4 2.82609 -0.00003 -0.00007 0.00001 -0.00006 2.82602 + R5 2.57104 -0.00002 -0.00002 0.00000 -0.00002 2.57102 + R6 2.82733 0.00000 0.00001 -0.00001 0.00000 2.82733 + R7 2.04152 0.00000 0.00003 0.00000 0.00003 2.04155 + R8 2.06885 0.00001 0.00005 0.00000 0.00005 2.06890 + R9 2.06277 0.00000 -0.00001 0.00000 0.00000 2.06276 + R10 2.06894 0.00000 -0.00004 0.00000 -0.00004 2.06891 + R11 2.06957 0.00001 0.00000 0.00003 0.00004 2.06961 + R12 2.06541 0.00000 0.00001 -0.00001 0.00001 2.06541 + R13 2.06984 -0.00001 -0.00001 -0.00002 -0.00004 2.06980 + A1 1.84192 0.00004 0.00015 -0.00010 0.00005 1.84197 + A2 1.95715 -0.00013 -0.00007 0.00003 -0.00004 1.95711 + A3 2.10189 0.00004 -0.00014 -0.00008 -0.00021 2.10168 + A4 2.22414 0.00009 0.00021 0.00005 0.00025 2.22440 + A5 1.79566 -0.00015 -0.00006 -0.00001 -0.00008 1.79558 + A6 2.22474 0.00000 0.00012 -0.00017 -0.00005 2.22469 + A7 2.26279 0.00015 -0.00005 0.00018 0.00013 2.26292 + A8 2.32628 0.00000 -0.00030 0.00007 -0.00023 2.32605 + A9 1.93345 0.00001 0.00016 -0.00009 0.00008 1.93352 + A10 1.92075 -0.00003 -0.00022 0.00003 -0.00019 1.92056 + A11 1.93331 0.00001 -0.00010 0.00011 0.00001 1.93332 + A12 1.89860 0.00001 -0.00009 0.00001 -0.00008 1.89852 + A13 1.87834 -0.00001 0.00001 -0.00011 -0.00010 1.87824 + A14 1.89832 0.00002 0.00024 0.00006 0.00030 1.89862 + A15 1.94140 0.00000 -0.00002 0.00013 0.00011 1.94151 + A16 1.93690 0.00001 -0.00005 0.00005 0.00000 1.93690 + A17 1.94257 -0.00002 0.00004 -0.00019 -0.00015 1.94242 + A18 1.88329 0.00000 -0.00003 -0.00001 -0.00003 1.88326 + A19 1.87386 0.00001 0.00004 0.00000 0.00003 1.87389 + A20 1.88305 0.00001 0.00002 0.00003 0.00004 1.88310 + D1 0.00005 0.00000 -0.00013 -0.00012 -0.00024 -0.00020 + D2 -3.14140 0.00001 -0.00035 0.00034 -0.00001 -3.14141 + D3 -0.00002 0.00002 0.00020 0.00006 0.00026 0.00024 + D4 3.13995 0.00002 -0.00027 0.00111 0.00084 3.14079 + D5 3.14142 0.00001 0.00044 -0.00044 0.00001 3.14143 + D6 -0.00180 0.00001 -0.00003 0.00061 0.00058 -0.00121 + D7 -2.10191 0.00000 0.00595 0.00003 0.00599 -2.09592 + D8 -0.00165 0.00000 0.00581 0.00000 0.00581 0.00416 + D9 2.09817 0.00001 0.00590 0.00016 0.00606 2.10423 + D10 1.03985 0.00001 0.00569 0.00057 0.00626 1.04611 + D11 3.14011 0.00001 0.00554 0.00054 0.00608 -3.13699 + D12 -1.04326 0.00002 0.00564 0.00070 0.00633 -1.03693 + D13 -3.14081 0.00000 -0.00044 0.00059 0.00015 -3.14066 + D14 0.00246 -0.00001 0.00005 -0.00049 -0.00044 0.00201 + D15 1.01745 0.00002 0.00197 0.00172 0.00369 1.02114 + D16 3.11439 0.00003 0.00189 0.00183 0.00372 3.11811 + D17 -1.07137 0.00003 0.00191 0.00176 0.00368 -1.06770 + D18 -2.12620 0.00002 0.00138 0.00304 0.00442 -2.12178 + D19 -0.02926 0.00003 0.00130 0.00315 0.00445 -0.02481 + D20 2.06817 0.00003 0.00132 0.00309 0.00441 2.07257 + Item Value Threshold Converged? + Maximum Force 0.000235 0.000450 YES + RMS Force 0.000052 0.000300 YES + Maximum Displacement 0.009776 0.001800 NO + RMS Displacement 0.003339 0.001200 NO + Predicted change in Energy=-4.723578D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.528253 0.438308 -0.187702 + 2 6 0 0.226965 0.615200 -0.076638 + 3 6 0 -0.479390 -0.625441 0.021173 + 4 8 0 1.721810 -0.950562 -0.165704 + 5 6 0 0.518374 -1.548242 -0.041564 + 6 6 0 -0.351354 1.994265 -0.064273 + 7 1 0 -0.893926 2.179629 0.868399 + 8 1 0 0.444907 2.734669 -0.160662 + 9 1 0 -1.057592 2.126540 -0.890323 + 10 6 0 -1.955918 -0.823597 0.159352 + 11 1 0 -2.497035 -0.371774 -0.678795 + 12 1 0 -2.207059 -1.886955 0.187279 + 13 1 0 -2.334569 -0.364124 1.078683 + 14 1 0 0.531209 -2.628129 -0.012997 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.317943 0.000000 + 3 C 2.281627 1.430978 0.000000 + 4 O 1.402465 2.166589 2.232915 0.000000 + 5 C 2.233292 2.183262 1.360525 1.349404 0.000000 + 6 C 2.443186 1.495468 2.624224 3.602819 3.647779 + 7 H 3.164570 2.144046 2.959401 4.208271 4.088967 + 8 H 2.539221 2.132300 3.489660 3.900184 4.285196 + 9 H 3.167080 2.143902 2.956103 4.209359 4.087552 + 10 C 3.721867 2.625035 1.496160 3.694248 2.586039 + 11 H 4.135256 2.959204 2.150626 4.289162 3.298913 + 12 H 4.415881 3.500701 2.145657 4.054311 2.755917 + 13 H 4.143551 2.975785 2.151348 4.283295 3.285783 + 14 H 3.229188 3.258189 2.243487 2.062785 1.080341 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094816 0.000000 + 8 H 1.091568 1.777501 0.000000 + 9 H 1.094819 1.767119 1.777562 0.000000 + 10 C 3.250381 3.263425 4.304372 3.257624 0.000000 + 11 H 3.252649 3.387245 4.309695 2.891075 1.095190 + 12 H 4.309383 4.327279 5.339793 4.311686 1.092969 + 13 H 3.286561 2.930930 4.343268 3.422143 1.095290 + 14 H 4.706173 5.091405 5.365524 5.089289 3.077635 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769164 0.000000 + 13 H 1.764988 1.769144 0.000000 + 14 H 3.834668 2.843863 3.811845 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.016093 -1.170539 0.000238 + 2 6 0 0.213572 -0.696303 0.000059 + 3 6 0 0.239650 0.734437 -0.000391 + 4 8 0 -1.852807 -0.045008 0.000171 + 5 6 0 -1.080901 1.061813 -0.000140 + 6 6 0 1.384054 -1.627108 -0.000162 + 7 1 0 2.007631 -1.467302 0.885408 + 8 1 0 1.038547 -2.662544 -0.004413 + 9 1 0 2.011782 -1.461330 -0.881696 + 10 6 0 1.443574 1.622728 0.000256 + 11 1 0 2.080123 1.428912 -0.869618 + 12 1 0 1.152688 2.675992 -0.024279 + 13 1 0 2.055054 1.463229 0.894858 + 14 1 0 -1.610417 2.003486 -0.001024 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6598102 3.2158539 1.7489918 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.8243340449 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.8191268698 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + SCF Done: E(RB2PLYPD) = -324.000878763 A.U. after 8 cycles + Convg = 0.6361D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7121124359D-01 E2= -0.4408629276D-01 + alpha-beta T2 = 0.3904543402D+00 E2= -0.2433021937D+00 + beta-beta T2 = 0.7121124359D-01 E2= -0.4408629276D-01 + E2(B2PLYPD) = -0.3314747792D+00 E(B2PLYPD) = -0.32433235354231D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.55D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.74D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.45D-04 Max=9.66D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.92D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.46D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=3.98D-06 Max=7.38D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-06 Max=1.41D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=7.44D-07 Max=2.18D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=4.20D-07 Max=4.21D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=2.91D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.49D-08 Max=6.29D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.48D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.59D-09 Max=4.98D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.44D-09 Max=1.10D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.79D-10 Max=5.01D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=9.92D-11 Max=8.26D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000071334 0.000047120 -0.000003428 + 2 6 -0.000064116 -0.000014042 0.000017903 + 3 6 0.000006049 -0.000049764 0.000016299 + 4 8 0.000031635 0.000023910 0.000003350 + 5 6 -0.000036845 -0.000037374 -0.000055002 + 6 6 0.000012807 -0.000004392 0.000004439 + 7 1 -0.000006781 0.000000794 -0.000000024 + 8 1 0.000000042 -0.000002945 0.000002672 + 9 1 -0.000003948 0.000001160 -0.000000973 + 10 6 -0.000002148 0.000031640 0.000004516 + 11 1 0.000005710 -0.000016217 -0.000014346 + 12 1 -0.000004708 0.000002120 0.000022917 + 13 1 -0.000000642 0.000020557 -0.000010996 + 14 1 -0.000008388 -0.000002567 0.000012673 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000071334 RMS 0.000024512 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000202627 RMS 0.000049315 + Search for a local minimum. + Step number 24 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 19 20 21 22 23 + 24 + DE= -7.54D-07 DEPred=-4.72D-07 R= 1.60D+00 + Trust test= 1.60D+00 RLast= 1.80D-02 DXMaxT set to 1.01D+00 + Eigenvalues --- 0.00128 0.00427 0.01084 0.01561 0.04271 + Eigenvalues --- 0.07289 0.07295 0.07479 0.07514 0.08121 + Eigenvalues --- 0.13720 0.15791 0.16007 0.16059 0.16157 + Eigenvalues --- 0.16178 0.17034 0.17684 0.25086 0.26286 + Eigenvalues --- 0.32303 0.34295 0.34302 0.34333 0.34403 + Eigenvalues --- 0.34414 0.34459 0.34933 0.35891 0.37956 + Eigenvalues --- 0.48459 0.54307 0.68392 0.85745 2.21016 + Eigenvalues --- 8.446971000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 + RFO step: Lambda=-1.03549092D-07. + DIIS coeffs: 1.45201 -0.33662 -0.16510 0.04971 + Iteration 1 RMS(Cart)= 0.00275856 RMS(Int)= 0.00000578 + Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000004 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.49055 0.00009 -0.00001 -0.00005 -0.00006 2.49049 + R2 2.65028 -0.00002 0.00042 0.00011 0.00052 2.65080 + R3 2.70416 0.00006 0.00007 0.00002 0.00009 2.70424 + R4 2.82602 -0.00001 -0.00005 0.00003 -0.00002 2.82601 + R5 2.57102 0.00000 -0.00001 -0.00002 -0.00003 2.57099 + R6 2.82733 0.00000 0.00000 0.00000 0.00000 2.82733 + R7 2.04155 0.00000 0.00002 0.00000 0.00002 2.04157 + R8 2.06890 0.00000 0.00004 0.00000 0.00004 2.06894 + R9 2.06276 0.00000 0.00000 -0.00001 -0.00001 2.06276 + R10 2.06891 0.00000 -0.00002 0.00000 -0.00002 2.06888 + R11 2.06961 0.00000 0.00002 0.00001 0.00003 2.06964 + R12 2.06541 0.00000 0.00001 0.00000 0.00000 2.06541 + R13 2.06980 0.00000 -0.00002 -0.00001 -0.00003 2.06977 + A1 1.84197 0.00009 0.00005 -0.00002 0.00003 1.84200 + A2 1.95711 0.00020 -0.00004 0.00005 0.00001 1.95712 + A3 2.10168 -0.00010 -0.00013 -0.00001 -0.00014 2.10154 + A4 2.22440 -0.00010 0.00017 -0.00004 0.00013 2.22452 + A5 1.79558 0.00015 -0.00005 0.00004 -0.00001 1.79557 + A6 2.22469 -0.00014 -0.00005 -0.00008 -0.00013 2.22455 + A7 2.26292 -0.00001 0.00010 0.00004 0.00014 2.26306 + A8 2.32605 -0.00002 -0.00017 0.00000 -0.00017 2.32588 + A9 1.93352 0.00000 0.00008 0.00000 0.00008 1.93360 + A10 1.92056 0.00000 -0.00015 0.00004 -0.00011 1.92045 + A11 1.93332 0.00000 -0.00002 0.00000 -0.00001 1.93331 + A12 1.89852 0.00000 -0.00005 0.00001 -0.00004 1.89848 + A13 1.87824 0.00000 -0.00005 -0.00003 -0.00009 1.87815 + A14 1.89862 0.00000 0.00020 -0.00002 0.00017 1.89879 + A15 1.94151 -0.00001 0.00003 0.00002 0.00005 1.94156 + A16 1.93690 0.00001 0.00001 0.00001 0.00002 1.93692 + A17 1.94242 0.00000 -0.00007 -0.00003 -0.00009 1.94233 + A18 1.88326 0.00000 -0.00002 0.00000 -0.00002 1.88323 + A19 1.87389 0.00000 0.00003 -0.00001 0.00002 1.87391 + A20 1.88310 0.00000 0.00002 0.00001 0.00003 1.88313 + D1 -0.00020 -0.00001 -0.00013 0.00004 -0.00009 -0.00029 + D2 -3.14141 -0.00001 -0.00009 -0.00024 -0.00033 3.14144 + D3 0.00024 -0.00001 0.00015 -0.00004 0.00012 0.00036 + D4 3.14079 -0.00001 0.00030 -0.00018 0.00012 3.14090 + D5 3.14143 0.00000 0.00011 0.00027 0.00038 -3.14138 + D6 -0.00121 0.00000 0.00025 0.00013 0.00038 -0.00084 + D7 -2.09592 0.00000 0.00413 -0.00095 0.00318 -2.09274 + D8 0.00416 0.00000 0.00402 -0.00091 0.00310 0.00727 + D9 2.10423 0.00000 0.00416 -0.00091 0.00324 2.10747 + D10 1.04611 -0.00001 0.00418 -0.00129 0.00290 1.04901 + D11 -3.13699 -0.00001 0.00407 -0.00125 0.00282 -3.13417 + D12 -1.03693 0.00000 0.00421 -0.00124 0.00296 -1.03396 + D13 -3.14066 -0.00001 -0.00003 -0.00038 -0.00041 -3.14107 + D14 0.00201 -0.00001 -0.00018 -0.00023 -0.00041 0.00160 + D15 1.02114 0.00002 0.00210 0.00322 0.00532 1.02646 + D16 3.11811 0.00002 0.00210 0.00324 0.00534 3.12345 + D17 -1.06770 0.00002 0.00209 0.00324 0.00533 -1.06237 + D18 -2.12178 0.00002 0.00229 0.00303 0.00532 -2.11646 + D19 -0.02481 0.00002 0.00229 0.00305 0.00534 -0.01947 + D20 2.07257 0.00002 0.00228 0.00305 0.00533 2.07790 + Item Value Threshold Converged? + Maximum Force 0.000203 0.000450 YES + RMS Force 0.000049 0.000300 YES + Maximum Displacement 0.008241 0.001800 NO + RMS Displacement 0.002759 0.001200 NO + Predicted change in Energy=-3.603339D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.528189 0.438451 -0.187392 + 2 6 0 0.226907 0.615212 -0.076419 + 3 6 0 -0.479424 -0.625548 0.020744 + 4 8 0 1.721916 -0.950683 -0.165878 + 5 6 0 0.518400 -1.548249 -0.042129 + 6 6 0 -0.351276 1.994315 -0.063214 + 7 1 0 -0.891286 2.180311 0.870844 + 8 1 0 0.444849 2.734523 -0.162140 + 9 1 0 -1.059826 2.126150 -0.887337 + 10 6 0 -1.955999 -0.823640 0.158501 + 11 1 0 -2.496563 -0.376135 -0.682333 + 12 1 0 -2.206754 -1.886949 0.191390 + 13 1 0 -2.335603 -0.359821 1.075235 + 14 1 0 0.531142 -2.628150 -0.013646 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.317913 0.000000 + 3 C 2.281650 1.431025 0.000000 + 4 O 1.402743 2.166814 2.233034 0.000000 + 5 C 2.233328 2.183280 1.360509 1.349389 0.000000 + 6 C 2.443056 1.495458 2.624339 3.603009 3.647813 + 7 H 3.163510 2.144107 2.960599 4.207938 4.089364 + 8 H 2.538938 2.132211 3.489671 3.900212 4.285084 + 9 H 3.167976 2.143875 2.955219 4.210165 4.087344 + 10 C 3.721839 2.624988 1.496158 3.694377 2.586109 + 11 H 4.136079 2.960945 2.150668 4.288636 3.297532 + 12 H 4.415966 3.500748 2.145674 4.054464 2.756032 + 13 H 4.142506 2.973795 2.151270 4.284033 3.287279 + 14 H 3.229293 3.258205 2.243399 2.062768 1.080351 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094838 0.000000 + 8 H 1.091563 1.777488 0.000000 + 9 H 1.094807 1.767071 1.777660 0.000000 + 10 C 3.250410 3.265696 4.304348 3.255482 0.000000 + 11 H 3.256470 3.394804 4.312621 2.892693 1.095204 + 12 H 4.309504 4.328362 5.339848 4.310923 1.092970 + 13 H 3.282617 2.929180 4.340158 3.414579 1.095276 + 14 H 4.706198 5.091849 5.365422 5.088996 3.077622 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769163 0.000000 + 13 H 1.764998 1.769154 0.000000 + 14 H 3.832194 2.843852 3.814342 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.015628 -1.170890 0.000058 + 2 6 0 0.213836 -0.696219 -0.000070 + 3 6 0 0.239411 0.734577 -0.000416 + 4 8 0 -1.852949 -0.045465 0.000181 + 5 6 0 -1.081241 1.061475 -0.000007 + 6 6 0 1.384520 -1.626753 -0.000032 + 7 1 0 2.006285 -1.468932 0.887194 + 8 1 0 1.039150 -2.662212 -0.007342 + 9 1 0 2.014062 -1.458723 -0.879830 + 10 6 0 1.443142 1.623128 0.000174 + 11 1 0 2.076932 1.433278 -0.872602 + 12 1 0 1.151979 2.676432 -0.018807 + 13 1 0 2.057502 1.459797 0.892090 + 14 1 0 -1.610940 2.003057 -0.000442 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6596934 3.2157163 1.7489235 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.8177500321 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.8125430187 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + SCF Done: E(RB2PLYPD) = -324.000872849 A.U. after 7 cycles + Convg = 0.8794D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7121494626D-01 E2= -0.4408681972D-01 + alpha-beta T2 = 0.3904778615D+00 E2= -0.2433075501D+00 + beta-beta T2 = 0.7121494626D-01 E2= -0.4408681972D-01 + E2(B2PLYPD) = -0.3314811896D+00 E(B2PLYPD) = -0.32433235403898D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.56D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.74D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.66D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.93D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.47D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=3.96D-06 Max=7.35D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=1.62D-06 Max=1.36D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=6.85D-07 Max=1.94D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=3.85D-07 Max=3.66D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=3.04D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.47D-08 Max=6.24D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.48D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.60D-09 Max=4.98D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.45D-09 Max=1.10D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.79D-10 Max=5.00D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=9.93D-11 Max=8.29D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000136755 -0.000044995 -0.000006863 + 2 6 -0.000055530 -0.000068823 0.000006726 + 3 6 0.000016522 0.000001283 0.000042639 + 4 8 -0.000046030 0.000173035 0.000004182 + 5 6 -0.000039489 -0.000087089 -0.000042575 + 6 6 -0.000004366 -0.000006117 0.000007550 + 7 1 0.000000055 -0.000008118 -0.000002956 + 8 1 -0.000006393 0.000006699 0.000003185 + 9 1 0.000005499 0.000007543 -0.000010290 + 10 6 0.000001570 0.000021048 -0.000005036 + 11 1 0.000002156 -0.000012647 -0.000009572 + 12 1 -0.000004718 0.000002487 0.000017605 + 13 1 0.000000871 0.000015909 -0.000007766 + 14 1 -0.000006902 -0.000000214 0.000003170 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000173035 RMS 0.000042449 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000204796 RMS 0.000057386 + Search for a local minimum. + Step number 25 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 19 20 21 22 23 + 24 25 + DE= -4.97D-07 DEPred=-3.60D-07 R= 1.38D+00 + Trust test= 1.38D+00 RLast= 1.51D-02 DXMaxT set to 1.01D+00 + Eigenvalues --- 0.00128 0.00235 0.01088 0.01581 0.04286 + Eigenvalues --- 0.07239 0.07306 0.07486 0.07521 0.08102 + Eigenvalues --- 0.12873 0.15863 0.16008 0.16064 0.16152 + Eigenvalues --- 0.16430 0.17128 0.17614 0.24925 0.26275 + Eigenvalues --- 0.32314 0.34296 0.34303 0.34353 0.34401 + Eigenvalues --- 0.34416 0.34460 0.35015 0.35929 0.37968 + Eigenvalues --- 0.48659 0.58091 0.69544 0.86135 2.28461 + Eigenvalues --- 8.115351000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 + RFO step: Lambda=-1.45369708D-07. + DIIS coeffs: 3.91415 -3.01786 -0.88953 1.34413 -0.35088 + Iteration 1 RMS(Cart)= 0.00618128 RMS(Int)= 0.00003336 + Iteration 2 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000025 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.49049 0.00007 -0.00006 0.00005 -0.00002 2.49048 + R2 2.65080 -0.00018 0.00031 -0.00009 0.00022 2.65102 + R3 2.70424 0.00007 0.00013 -0.00016 -0.00003 2.70421 + R4 2.82601 0.00000 0.00008 -0.00009 -0.00001 2.82600 + R5 2.57099 0.00003 -0.00004 0.00001 -0.00003 2.57096 + R6 2.82733 0.00000 -0.00002 -0.00001 -0.00003 2.82730 + R7 2.04157 0.00000 0.00000 0.00000 -0.00001 2.04156 + R8 2.06894 0.00000 0.00000 0.00000 0.00001 2.06895 + R9 2.06276 0.00000 -0.00001 0.00000 -0.00002 2.06274 + R10 2.06888 0.00001 0.00003 0.00001 0.00003 2.06892 + R11 2.06964 0.00000 0.00007 -0.00001 0.00005 2.06969 + R12 2.06541 0.00000 -0.00002 0.00001 0.00000 2.06541 + R13 2.06977 0.00000 -0.00004 0.00000 -0.00004 2.06973 + A1 1.84200 -0.00006 -0.00023 -0.00005 -0.00028 1.84172 + A2 1.95712 0.00020 0.00018 0.00003 0.00020 1.95732 + A3 2.10154 -0.00008 -0.00010 0.00009 0.00000 2.10154 + A4 2.22452 -0.00012 -0.00008 -0.00012 -0.00020 2.22432 + A5 1.79557 0.00020 0.00012 -0.00009 0.00004 1.79561 + A6 2.22455 -0.00014 -0.00070 0.00009 -0.00060 2.22395 + A7 2.26306 -0.00005 0.00058 -0.00001 0.00057 2.26363 + A8 2.32588 -0.00001 0.00014 -0.00001 0.00013 2.32602 + A9 1.93360 -0.00001 -0.00012 -0.00001 -0.00014 1.93346 + A10 1.92045 0.00001 0.00015 -0.00012 0.00003 1.92048 + A11 1.93331 0.00000 0.00017 -0.00004 0.00013 1.93344 + A12 1.89848 0.00000 0.00006 0.00002 0.00009 1.89857 + A13 1.87815 0.00000 -0.00026 0.00020 -0.00007 1.87809 + A14 1.89879 -0.00001 -0.00001 -0.00004 -0.00005 1.89874 + A15 1.94156 0.00000 0.00015 0.00001 0.00016 1.94172 + A16 1.93692 0.00001 0.00019 -0.00001 0.00018 1.93710 + A17 1.94233 -0.00001 -0.00035 -0.00001 -0.00036 1.94196 + A18 1.88323 0.00000 0.00000 -0.00002 -0.00003 1.88321 + A19 1.87391 0.00000 -0.00003 0.00004 0.00001 1.87392 + A20 1.88313 0.00000 0.00005 0.00000 0.00005 1.88318 + D1 -0.00029 0.00000 0.00003 0.00004 0.00007 -0.00021 + D2 3.14144 -0.00001 -0.00024 0.00032 0.00008 3.14153 + D3 0.00036 -0.00002 -0.00011 -0.00001 -0.00012 0.00024 + D4 3.14090 -0.00001 0.00079 -0.00021 0.00059 3.14149 + D5 -3.14138 -0.00001 0.00018 -0.00031 -0.00013 -3.14151 + D6 -0.00084 -0.00001 0.00108 -0.00051 0.00058 -0.00026 + D7 -2.09274 0.00000 -0.00358 -0.00118 -0.00476 -2.09750 + D8 0.00727 0.00000 -0.00347 -0.00124 -0.00471 0.00255 + D9 2.10747 0.00000 -0.00328 -0.00139 -0.00467 2.10280 + D10 1.04901 -0.00001 -0.00389 -0.00086 -0.00475 1.04426 + D11 -3.13417 -0.00001 -0.00379 -0.00092 -0.00470 -3.13887 + D12 -1.03396 -0.00001 -0.00359 -0.00107 -0.00466 -1.03862 + D13 -3.14107 0.00000 -0.00032 -0.00017 -0.00049 -3.14157 + D14 0.00160 -0.00001 -0.00125 0.00003 -0.00122 0.00038 + D15 1.02646 0.00001 0.01102 0.00166 0.01268 1.03914 + D16 3.12345 0.00001 0.01124 0.00163 0.01287 3.13632 + D17 -1.06237 0.00001 0.01120 0.00162 0.01281 -1.04955 + D18 -2.11646 0.00002 0.01216 0.00141 0.01358 -2.10288 + D19 -0.01947 0.00002 0.01239 0.00138 0.01377 -0.00570 + D20 2.07790 0.00002 0.01234 0.00136 0.01371 2.09161 + Item Value Threshold Converged? + Maximum Force 0.000205 0.000450 YES + RMS Force 0.000057 0.000300 YES + Maximum Displacement 0.024106 0.001800 NO + RMS Displacement 0.006181 0.001200 NO + Predicted change in Energy=-3.102242D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.528202 0.438548 -0.188690 + 2 6 0 0.226998 0.614961 -0.076372 + 3 6 0 -0.479251 -0.625858 0.020377 + 4 8 0 1.721835 -0.950738 -0.168624 + 5 6 0 0.518447 -1.548546 -0.044345 + 6 6 0 -0.351431 1.993939 -0.061449 + 7 1 0 -0.894673 2.177202 0.871279 + 8 1 0 0.444887 2.734541 -0.155656 + 9 1 0 -1.057239 2.128010 -0.887586 + 10 6 0 -1.955870 -0.823170 0.158603 + 11 1 0 -2.495773 -0.386158 -0.688191 + 12 1 0 -2.206214 -1.886106 0.204146 + 13 1 0 -2.336577 -0.348379 1.069215 + 14 1 0 0.531336 -2.628458 -0.016480 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.317903 0.000000 + 3 C 2.281784 1.431006 0.000000 + 4 O 1.402858 2.166670 2.232946 0.000000 + 5 C 2.233603 2.183284 1.360493 1.349431 0.000000 + 6 C 2.443042 1.495455 2.624190 3.602921 3.647764 + 7 H 3.164929 2.144011 2.958674 4.208505 4.088578 + 8 H 2.538946 2.132225 3.489599 3.900262 4.285165 + 9 H 3.166582 2.143980 2.956730 4.209376 4.087897 + 10 C 3.721734 2.624566 1.496143 3.694438 2.586427 + 11 H 4.137876 2.964801 2.150787 4.286831 3.294117 + 12 H 4.416356 3.500650 2.145786 4.055052 2.756714 + 13 H 4.139818 2.968553 2.150980 4.285532 3.291136 + 14 H 3.229539 3.258216 2.243446 2.062809 1.080348 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094841 0.000000 + 8 H 1.091553 1.777538 0.000000 + 9 H 1.094825 1.767047 1.777634 0.000000 + 10 C 3.249423 3.261331 4.303452 3.257531 0.000000 + 11 H 3.264333 3.400924 4.320861 2.903477 1.095232 + 12 H 4.308772 4.321537 5.339305 4.315687 1.092968 + 13 H 3.271950 2.914931 4.329116 3.405624 1.095253 + 14 H 4.706151 5.090774 5.365501 5.089831 3.078297 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769168 0.000000 + 13 H 1.765006 1.769165 0.000000 + 14 H 3.826551 2.844985 3.821311 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.015669 -1.171012 -0.000056 + 2 6 0 0.213679 -0.696067 0.000007 + 3 6 0 0.239223 0.734712 -0.000125 + 4 8 0 -1.852999 -0.045451 0.000050 + 5 6 0 -1.081410 1.061624 0.000043 + 6 6 0 1.384567 -1.626338 0.000012 + 7 1 0 2.008744 -1.465111 0.884934 + 8 1 0 1.039450 -2.661894 -0.002658 + 9 1 0 2.011695 -1.461354 -0.882106 + 10 6 0 1.443459 1.622551 0.000019 + 11 1 0 2.070245 1.441531 -0.879699 + 12 1 0 1.152998 2.676203 -0.005516 + 13 1 0 2.064643 1.449284 0.885280 + 14 1 0 -1.611220 2.003140 0.000018 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6608296 3.2152331 1.7490395 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.8203311139 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.8151227569 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -324.000869645 A.U. after 9 cycles + Convg = 0.8998D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7121743032D-01 E2= -0.4408740280D-01 + alpha-beta T2 = 0.3904901165D+00 E2= -0.2433105686D+00 + beta-beta T2 = 0.7121743032D-01 E2= -0.4408740280D-01 + E2(B2PLYPD) = -0.3314853742D+00 E(B2PLYPD) = -0.32433235501908D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.56D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.74D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.66D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.93D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.47D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=3.96D-06 Max=7.35D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=1.62D-06 Max=1.41D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=6.66D-07 Max=1.85D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=3.71D-07 Max=3.50D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=3.10D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.46D-08 Max=6.22D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.48D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.60D-09 Max=4.99D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.45D-09 Max=1.21D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.80D-10 Max=5.00D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=9.94D-11 Max=8.30D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000074844 -0.000171583 0.000010307 + 2 6 -0.000057129 -0.000002441 -0.000017851 + 3 6 -0.000004134 0.000046023 0.000024202 + 4 8 0.000008298 0.000156364 -0.000005358 + 5 6 -0.000010528 -0.000025430 -0.000013471 + 6 6 -0.000020737 -0.000002604 0.000015578 + 7 1 0.000006967 -0.000002352 -0.000003647 + 8 1 -0.000003385 0.000011414 -0.000001862 + 9 1 0.000012172 0.000001153 -0.000006069 + 10 6 0.000001292 -0.000009322 -0.000000104 + 11 1 -0.000001334 -0.000005221 -0.000001366 + 12 1 -0.000000200 0.000000265 0.000004869 + 13 1 -0.000001085 0.000003288 -0.000003084 + 14 1 -0.000005043 0.000000448 -0.000002145 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000171583 RMS 0.000040302 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000154160 RMS 0.000029741 + Search for a local minimum. + Step number 26 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 19 20 21 22 23 + 24 25 26 + DE= -9.80D-07 DEPred=-3.10D-07 R= 3.16D+00 + Trust test= 3.16D+00 RLast= 3.45D-02 DXMaxT set to 1.01D+00 + Eigenvalues --- 0.00090 0.00157 0.01089 0.01585 0.04282 + Eigenvalues --- 0.07224 0.07312 0.07494 0.07530 0.08090 + Eigenvalues --- 0.12707 0.15803 0.16009 0.16061 0.16170 + Eigenvalues --- 0.16386 0.16815 0.17643 0.24308 0.26541 + Eigenvalues --- 0.32349 0.34298 0.34302 0.34360 0.34397 + Eigenvalues --- 0.34409 0.34468 0.35033 0.35931 0.37957 + Eigenvalues --- 0.48784 0.58004 0.70503 0.85145 2.09320 + Eigenvalues --- 8.036201000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 + RFO step: Lambda=-4.90570655D-08. + DIIS coeffs: 1.33910 -0.31060 -0.24128 0.23539 -0.02260 + Iteration 1 RMS(Cart)= 0.00225183 RMS(Int)= 0.00000407 + Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.49048 0.00008 -0.00002 0.00006 0.00003 2.49051 + R2 2.65102 -0.00015 -0.00001 -0.00019 -0.00020 2.65081 + R3 2.70421 0.00000 -0.00003 0.00006 0.00003 2.70424 + R4 2.82600 0.00001 0.00002 0.00002 0.00003 2.82603 + R5 2.57096 0.00001 -0.00001 0.00001 0.00000 2.57096 + R6 2.82730 0.00000 -0.00001 0.00002 0.00001 2.82731 + R7 2.04156 0.00000 -0.00001 0.00000 -0.00001 2.04156 + R8 2.06895 -0.00001 -0.00001 -0.00002 -0.00002 2.06893 + R9 2.06274 0.00001 -0.00001 0.00002 0.00001 2.06275 + R10 2.06892 0.00000 0.00001 -0.00001 0.00000 2.06892 + R11 2.06969 0.00000 0.00001 0.00000 0.00002 2.06970 + R12 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 + R13 2.06973 0.00000 -0.00001 -0.00001 -0.00002 2.06971 + A1 1.84172 0.00008 -0.00009 0.00011 0.00002 1.84174 + A2 1.95732 0.00006 0.00008 -0.00009 -0.00002 1.95731 + A3 2.10154 -0.00001 0.00003 0.00007 0.00011 2.10165 + A4 2.22432 -0.00004 -0.00011 0.00002 -0.00009 2.22423 + A5 1.79561 0.00004 0.00002 0.00000 0.00002 1.79563 + A6 2.22395 0.00000 -0.00014 0.00009 -0.00005 2.22390 + A7 2.26363 -0.00004 0.00011 -0.00009 0.00002 2.26365 + A8 2.32602 -0.00001 0.00007 -0.00003 0.00005 2.32606 + A9 1.93346 0.00000 -0.00005 0.00001 -0.00004 1.93342 + A10 1.92048 0.00002 0.00004 0.00004 0.00009 1.92057 + A11 1.93344 -0.00001 0.00003 -0.00004 0.00000 1.93343 + A12 1.89857 0.00000 0.00004 -0.00001 0.00003 1.89859 + A13 1.87809 0.00001 0.00000 0.00005 0.00005 1.87814 + A14 1.89874 -0.00001 -0.00007 -0.00005 -0.00012 1.89862 + A15 1.94172 0.00000 0.00005 0.00005 0.00010 1.94181 + A16 1.93710 0.00000 0.00004 -0.00001 0.00003 1.93713 + A17 1.94196 0.00000 -0.00008 -0.00003 -0.00012 1.94185 + A18 1.88321 0.00000 -0.00001 -0.00001 -0.00002 1.88319 + A19 1.87392 0.00000 0.00000 0.00000 0.00000 1.87391 + A20 1.88318 0.00000 0.00001 0.00000 0.00001 1.88319 + D1 -0.00021 0.00000 0.00006 0.00009 0.00016 -0.00005 + D2 3.14153 0.00000 0.00001 -0.00004 -0.00004 3.14149 + D3 0.00024 -0.00001 -0.00007 -0.00012 -0.00019 0.00005 + D4 3.14149 -0.00001 0.00003 0.00014 0.00017 -3.14153 + D5 -3.14151 -0.00001 -0.00001 0.00003 0.00002 -3.14149 + D6 -0.00026 0.00000 0.00009 0.00029 0.00038 0.00012 + D7 -2.09750 0.00000 -0.00252 0.00025 -0.00228 -2.09978 + D8 0.00255 0.00000 -0.00248 0.00026 -0.00222 0.00033 + D9 2.10280 0.00000 -0.00251 0.00020 -0.00231 2.10049 + D10 1.04426 -0.00001 -0.00259 0.00009 -0.00250 1.04176 + D11 -3.13887 0.00000 -0.00255 0.00010 -0.00244 -3.14132 + D12 -1.03862 -0.00001 -0.00258 0.00004 -0.00254 -1.04116 + D13 -3.14157 0.00000 -0.00023 0.00020 -0.00004 3.14158 + D14 0.00038 0.00000 -0.00034 -0.00007 -0.00040 -0.00003 + D15 1.03914 0.00000 0.00380 0.00048 0.00428 1.04342 + D16 3.13632 0.00000 0.00385 0.00049 0.00434 3.14066 + D17 -1.04955 0.00000 0.00383 0.00046 0.00429 -1.04526 + D18 -2.10288 0.00001 0.00392 0.00081 0.00473 -2.09815 + D19 -0.00570 0.00001 0.00397 0.00082 0.00479 -0.00091 + D20 2.09161 0.00001 0.00395 0.00079 0.00474 2.09635 + Item Value Threshold Converged? + Maximum Force 0.000154 0.000450 YES + RMS Force 0.000030 0.000300 YES + Maximum Displacement 0.008613 0.001800 NO + RMS Displacement 0.002252 0.001200 NO + Predicted change in Energy=-9.660912D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.528225 0.438470 -0.189253 + 2 6 0 0.227050 0.614938 -0.076482 + 3 6 0 -0.479221 -0.625882 0.020301 + 4 8 0 1.721786 -0.950724 -0.169683 + 5 6 0 0.518378 -1.548628 -0.045139 + 6 6 0 -0.351431 1.993906 -0.060891 + 7 1 0 -0.896333 2.175960 0.871090 + 8 1 0 0.444982 2.734704 -0.152806 + 9 1 0 -1.055726 2.128999 -0.888153 + 10 6 0 -1.955834 -0.823096 0.158779 + 11 1 0 -2.495649 -0.389806 -0.689991 + 12 1 0 -2.205880 -1.885906 0.208704 + 13 1 0 -2.336925 -0.344604 1.067279 + 14 1 0 0.531254 -2.628543 -0.017525 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.317921 0.000000 + 3 C 2.281797 1.431021 0.000000 + 4 O 1.402751 2.166615 2.232946 0.000000 + 5 C 2.233633 2.183317 1.360494 1.349515 0.000000 + 6 C 2.443147 1.495472 2.624160 3.602903 3.647789 + 7 H 3.165704 2.143985 2.957726 4.208790 4.088207 + 8 H 2.539180 2.132306 3.489650 3.900372 4.285314 + 9 H 3.165936 2.143993 2.957536 4.208975 4.088204 + 10 C 3.721739 2.624551 1.496147 3.694464 2.586446 + 11 H 4.138640 2.966310 2.150867 4.286270 3.292881 + 12 H 4.416405 3.500671 2.145811 4.055158 2.756769 + 13 H 4.139017 2.966964 2.150894 4.286093 3.292401 + 14 H 3.229553 3.258249 2.243466 2.062910 1.080345 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094829 0.000000 + 8 H 1.091560 1.777550 0.000000 + 9 H 1.094826 1.767073 1.777565 0.000000 + 10 C 3.249287 3.259488 4.303364 3.259006 0.000000 + 11 H 3.267342 3.402637 4.324170 2.908096 1.095240 + 12 H 4.308666 4.318845 5.339269 4.318033 1.092969 + 13 H 3.268576 2.909818 4.325477 3.403512 1.095243 + 14 H 4.706172 5.090274 5.365647 5.090256 3.078365 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769162 0.000000 + 13 H 1.765003 1.769162 0.000000 + 14 H 3.824434 2.845100 3.823562 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.015837 -1.170905 -0.000067 + 2 6 0 0.213581 -0.696094 -0.000030 + 3 6 0 0.239265 0.734696 0.000003 + 4 8 0 -1.853000 -0.045353 0.000014 + 5 6 0 -1.081329 1.061767 0.000046 + 6 6 0 1.384476 -1.626386 0.000039 + 7 1 0 2.009866 -1.463496 0.883783 + 8 1 0 1.039434 -2.661977 -0.000292 + 9 1 0 2.010335 -1.463058 -0.883289 + 10 6 0 1.443634 1.622362 -0.000027 + 11 1 0 2.068026 1.444465 -0.882092 + 12 1 0 1.153348 2.676076 -0.000938 + 13 1 0 2.067163 1.445757 0.882911 + 14 1 0 -1.611068 2.003321 0.000093 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6609881 3.2151159 1.7490415 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.8199970202 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.8147884267 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + SCF Done: E(RB2PLYPD) = -324.000869696 A.U. after 7 cycles + Convg = 0.6204D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7121738232D-01 E2= -0.4408740674D-01 + alpha-beta T2 = 0.3904907929D+00 E2= -0.2433106286D+00 + beta-beta T2 = 0.7121738232D-01 E2= -0.4408740674D-01 + E2(B2PLYPD) = -0.3314854421D+00 E(B2PLYPD) = -0.32433235513776D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.56D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.74D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.66D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.93D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.47D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=3.97D-06 Max=7.37D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=1.63D-06 Max=1.36D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=6.94D-07 Max=1.98D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=3.91D-07 Max=3.73D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=3.02D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.48D-08 Max=6.25D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.48D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.60D-09 Max=4.99D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.45D-09 Max=1.40D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.80D-10 Max=5.00D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=9.93D-11 Max=8.28D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000040932 -0.000132485 0.000006361 + 2 6 -0.000054783 0.000001271 0.000005111 + 3 6 -0.000000929 0.000047845 -0.000002314 + 4 8 -0.000017589 0.000078858 -0.000003748 + 5 6 0.000027305 0.000018858 -0.000004547 + 6 6 -0.000004908 -0.000005847 -0.000000295 + 7 1 0.000003347 -0.000000833 -0.000000499 + 8 1 0.000000210 0.000002092 -0.000000860 + 9 1 0.000003451 0.000000181 -0.000001710 + 10 6 0.000002757 -0.000010759 0.000003090 + 11 1 -0.000000139 -0.000000956 0.000000182 + 12 1 0.000001747 -0.000000070 0.000000843 + 13 1 -0.000001812 0.000000484 -0.000000536 + 14 1 0.000000411 0.000001360 -0.000001077 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000132485 RMS 0.000027814 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000090732 RMS 0.000025289 + Search for a local minimum. + Step number 27 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 19 20 21 22 23 + 24 25 26 27 + DE= -1.19D-07 DEPred=-9.66D-08 R= 1.23D+00 + Trust test= 1.23D+00 RLast= 1.26D-02 DXMaxT set to 1.01D+00 + Eigenvalues --- 0.00085 0.00133 0.01101 0.01600 0.04283 + Eigenvalues --- 0.07223 0.07314 0.07483 0.07512 0.07969 + Eigenvalues --- 0.13503 0.15658 0.16008 0.16045 0.16110 + Eigenvalues --- 0.16223 0.16769 0.17754 0.24276 0.26400 + Eigenvalues --- 0.32297 0.34292 0.34300 0.34328 0.34402 + Eigenvalues --- 0.34410 0.34459 0.35080 0.35919 0.37938 + Eigenvalues --- 0.47143 0.49526 0.66103 0.84771 2.10008 + Eigenvalues --- 8.366951000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 + RFO step: Lambda=-2.64052691D-08. + DIIS coeffs: 1.47541 -0.54628 -0.09681 0.26443 -0.09675 + Iteration 1 RMS(Cart)= 0.00050269 RMS(Int)= 0.00000018 + Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.49051 0.00003 0.00002 0.00004 0.00006 2.49057 + R2 2.65081 -0.00008 -0.00013 -0.00011 -0.00025 2.65057 + R3 2.70424 -0.00006 0.00001 -0.00008 -0.00007 2.70417 + R4 2.82603 0.00000 0.00001 -0.00003 -0.00001 2.82602 + R5 2.57096 0.00001 0.00001 0.00001 0.00002 2.57098 + R6 2.82731 0.00000 0.00001 -0.00001 0.00000 2.82731 + R7 2.04156 0.00000 0.00000 0.00000 0.00000 2.04155 + R8 2.06893 0.00000 -0.00001 0.00000 -0.00001 2.06892 + R9 2.06275 0.00000 0.00001 0.00000 0.00001 2.06275 + R10 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 + R11 2.06970 0.00000 0.00000 0.00000 0.00000 2.06970 + R12 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 + R13 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 + A1 1.84174 -0.00002 0.00003 0.00001 0.00004 1.84178 + A2 1.95731 -0.00009 -0.00003 -0.00002 -0.00005 1.95726 + A3 2.10165 0.00005 0.00005 0.00000 0.00006 2.10170 + A4 2.22423 0.00004 -0.00003 0.00002 -0.00001 2.22423 + A5 1.79563 -0.00008 0.00000 -0.00001 0.00000 1.79563 + A6 2.22390 0.00006 0.00004 0.00004 0.00008 2.22398 + A7 2.26365 0.00002 -0.00004 -0.00003 -0.00007 2.26358 + A8 2.32606 0.00000 0.00002 0.00000 0.00002 2.32608 + A9 1.93342 0.00000 -0.00002 0.00000 -0.00001 1.93341 + A10 1.92057 0.00000 0.00004 -0.00002 0.00002 1.92058 + A11 1.93343 0.00000 -0.00001 0.00001 0.00000 1.93343 + A12 1.89859 0.00000 0.00001 0.00000 0.00000 1.89860 + A13 1.87814 0.00000 0.00004 0.00000 0.00004 1.87818 + A14 1.89862 0.00000 -0.00005 0.00001 -0.00004 1.89858 + A15 1.94181 0.00000 0.00004 -0.00002 0.00002 1.94183 + A16 1.93713 0.00000 0.00000 -0.00001 -0.00002 1.93711 + A17 1.94185 0.00000 -0.00003 0.00002 0.00000 1.94185 + A18 1.88319 0.00000 -0.00001 0.00001 0.00000 1.88319 + A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87392 + A20 1.88319 0.00000 0.00000 0.00000 0.00000 1.88319 + D1 -0.00005 0.00000 0.00006 -0.00001 0.00005 -0.00001 + D2 3.14149 0.00000 0.00003 0.00010 0.00013 -3.14157 + D3 0.00005 0.00000 -0.00008 0.00003 -0.00004 0.00001 + D4 -3.14153 0.00000 0.00010 -0.00018 -0.00008 3.14157 + D5 -3.14149 0.00000 -0.00004 -0.00009 -0.00013 3.14157 + D6 0.00012 0.00000 0.00013 -0.00030 -0.00017 -0.00005 + D7 -2.09978 0.00000 -0.00070 0.00009 -0.00061 -2.10039 + D8 0.00033 0.00000 -0.00068 0.00007 -0.00060 -0.00027 + D9 2.10049 0.00000 -0.00073 0.00008 -0.00065 2.09984 + D10 1.04176 0.00000 -0.00073 0.00022 -0.00052 1.04124 + D11 -3.14132 0.00000 -0.00071 0.00020 -0.00051 3.14136 + D12 -1.04116 0.00000 -0.00076 0.00021 -0.00055 -1.04172 + D13 3.14158 0.00000 0.00010 -0.00015 -0.00005 3.14153 + D14 -0.00003 0.00000 -0.00008 0.00007 0.00000 -0.00003 + D15 1.04342 0.00000 0.00060 0.00042 0.00102 1.04444 + D16 3.14066 0.00000 0.00062 0.00040 0.00102 -3.14151 + D17 -1.04526 0.00000 0.00059 0.00041 0.00100 -1.04426 + D18 -2.09815 0.00000 0.00082 0.00014 0.00096 -2.09719 + D19 -0.00091 0.00000 0.00084 0.00013 0.00096 0.00005 + D20 2.09635 0.00000 0.00082 0.00013 0.00095 2.09730 + Item Value Threshold Converged? + Maximum Force 0.000091 0.000450 YES + RMS Force 0.000025 0.000300 YES + Maximum Displacement 0.001872 0.001800 NO + RMS Displacement 0.000503 0.001200 YES + Predicted change in Energy=-1.745956D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.528238 0.438385 -0.189276 + 2 6 0 0.227049 0.614952 -0.076440 + 3 6 0 -0.479242 -0.625824 0.020248 + 4 8 0 1.721718 -0.950690 -0.169909 + 5 6 0 0.518331 -1.548599 -0.045368 + 6 6 0 -0.351404 1.993923 -0.060802 + 7 1 0 -0.896778 2.175741 0.870942 + 8 1 0 0.445063 2.734740 -0.152126 + 9 1 0 -1.055241 2.129251 -0.888417 + 10 6 0 -1.955831 -0.823116 0.158861 + 11 1 0 -2.495704 -0.390637 -0.690286 + 12 1 0 -2.205717 -1.885920 0.209695 + 13 1 0 -2.337002 -0.343904 1.066947 + 14 1 0 0.531198 -2.628515 -0.017843 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.317953 0.000000 + 3 C 2.281757 1.430986 0.000000 + 4 O 1.402619 2.166567 2.232918 0.000000 + 5 C 2.233546 2.183293 1.360504 1.349499 0.000000 + 6 C 2.443207 1.495464 2.624116 3.602845 3.647759 + 7 H 3.165939 2.143964 2.957496 4.208856 4.088138 + 8 H 2.539271 2.132313 3.489619 3.900329 4.285296 + 9 H 3.165783 2.143985 2.957682 4.208776 4.088207 + 10 C 3.721736 2.624571 1.496146 3.694419 2.586409 + 11 H 4.138888 2.966715 2.150881 4.286153 3.292598 + 12 H 4.416333 3.500655 2.145798 4.055059 2.756679 + 13 H 4.138858 2.966664 2.150890 4.286165 3.292637 + 14 H 3.229451 3.258224 2.243482 2.062901 1.080343 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094823 0.000000 + 8 H 1.091563 1.777550 0.000000 + 9 H 1.094827 1.767093 1.777541 0.000000 + 10 C 3.249330 3.259110 4.303411 3.259497 0.000000 + 11 H 3.268088 3.402983 4.325010 2.909300 1.095240 + 12 H 4.308693 4.318294 5.339293 4.318685 1.092969 + 13 H 3.268004 2.908827 4.324821 3.403359 1.095242 + 14 H 4.706142 5.090180 5.365628 5.090287 3.078312 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769161 0.000000 + 13 H 1.765003 1.769161 0.000000 + 14 H 3.823927 2.844982 3.823975 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.016014 -1.170739 -0.000011 + 2 6 0 -0.213515 -0.696124 -0.000012 + 3 6 0 -0.239370 0.734629 0.000011 + 4 8 0 1.852953 -0.045184 0.000003 + 5 6 0 1.081196 1.061856 0.000013 + 6 6 0 -1.384299 -1.626541 0.000006 + 7 1 0 -2.010071 -1.463322 -0.883401 + 8 1 0 -1.039157 -2.662103 -0.000260 + 9 1 0 -2.009780 -1.463698 0.883692 + 10 6 0 -1.443775 1.622244 -0.000006 + 11 1 0 -2.067702 1.445025 0.882524 + 12 1 0 -1.153514 2.675966 -0.000071 + 13 1 0 -2.067759 1.444933 -0.882479 + 14 1 0 1.610841 2.003460 -0.000021 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6610208 3.2151814 1.7490688 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.8232903596 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.8180818151 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + SCF Done: E(RB2PLYPD) = -324.000872719 A.U. after 16 cycles + Convg = 0.2752D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7121564014D-01 E2= -0.4408719850D-01 + alpha-beta T2 = 0.3904793278D+00 E2= -0.2433080573D+00 + beta-beta T2 = 0.7121564014D-01 E2= -0.4408719850D-01 + E2(B2PLYPD) = -0.3314824543D+00 E(B2PLYPD) = -0.32433235517317D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.56D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.74D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.66D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.92D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.47D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=3.98D-06 Max=7.38D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=1.63D-06 Max=1.39D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=7.25D-07 Max=2.10D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=4.10D-07 Max=4.00D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=2.95D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.49D-08 Max=6.27D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.48D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.60D-09 Max=4.99D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.45D-09 Max=1.41D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.79D-10 Max=5.01D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=9.93D-11 Max=8.27D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000014384 -0.000064541 0.000000788 + 2 6 -0.000030920 0.000008342 -0.000001405 + 3 6 -0.000002899 0.000020884 0.000002356 + 4 8 0.000003564 0.000030891 -0.000000876 + 5 6 0.000010732 0.000011186 0.000000681 + 6 6 0.000004066 -0.000001260 -0.000000012 + 7 1 -0.000000312 0.000001685 0.000000429 + 8 1 0.000000764 -0.000000158 0.000000166 + 9 1 0.000000310 -0.000000895 0.000000867 + 10 6 0.000001216 -0.000007457 -0.000000872 + 11 1 -0.000001785 0.000000316 0.000000160 + 12 1 0.000001047 0.000000097 -0.000000239 + 13 1 -0.000000125 0.000000271 -0.000000448 + 14 1 -0.000000042 0.000000639 -0.000001594 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000064541 RMS 0.000013046 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000038896 RMS 0.000011914 + Search for a local minimum. + Step number 28 out of a maximum of 63 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 19 20 21 22 23 + 24 25 26 27 28 + DE= -3.54D-08 DEPred=-1.75D-08 R= 2.03D+00 + Trust test= 2.03D+00 RLast= 2.83D-03 DXMaxT set to 1.01D+00 + Eigenvalues --- 0.00093 0.00141 0.01132 0.01610 0.04264 + Eigenvalues --- 0.07240 0.07251 0.07454 0.07510 0.07965 + Eigenvalues --- 0.12780 0.15740 0.16011 0.16074 0.16129 + Eigenvalues --- 0.16219 0.16790 0.17293 0.21859 0.25238 + Eigenvalues --- 0.30794 0.33439 0.34302 0.34305 0.34402 + Eigenvalues --- 0.34403 0.34416 0.34578 0.35097 0.35918 + Eigenvalues --- 0.37989 0.49178 0.63953 0.84826 2.01950 + Eigenvalues --- 8.284831000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 + RFO step: Lambda= 0.00000000D+00. + DIIS coeffs: 1.58051 -0.38472 -0.34374 0.22986 -0.08191 + Iteration 1 RMS(Cart)= 0.00014138 RMS(Int)= 0.00000002 + Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.49057 0.00002 0.00004 0.00001 0.00005 2.49062 + R2 2.65057 -0.00003 -0.00017 -0.00002 -0.00019 2.65037 + R3 2.70417 -0.00003 -0.00002 -0.00001 -0.00003 2.70414 + R4 2.82602 0.00000 0.00000 -0.00001 -0.00001 2.82600 + R5 2.57098 0.00000 0.00001 0.00000 0.00002 2.57100 + R6 2.82731 0.00000 0.00000 0.00000 0.00000 2.82731 + R7 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 + R8 2.06892 0.00000 -0.00001 0.00001 0.00000 2.06892 + R9 2.06275 0.00000 0.00001 -0.00001 0.00000 2.06276 + R10 2.06892 0.00000 -0.00001 0.00000 0.00000 2.06892 + R11 2.06970 0.00000 0.00000 0.00000 0.00000 2.06971 + R12 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 + R13 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 + A1 1.84178 0.00002 0.00007 0.00000 0.00007 1.84186 + A2 1.95726 -0.00004 -0.00006 0.00000 -0.00006 1.95719 + A3 2.10170 0.00002 0.00004 -0.00003 0.00001 2.10172 + A4 2.22423 0.00002 0.00002 0.00003 0.00005 2.22428 + A5 1.79563 -0.00004 0.00000 -0.00001 -0.00001 1.79562 + A6 2.22398 0.00003 0.00011 0.00001 0.00012 2.22410 + A7 2.26358 0.00001 -0.00011 0.00000 -0.00011 2.26347 + A8 2.32608 0.00000 -0.00001 0.00001 -0.00001 2.32607 + A9 1.93341 0.00000 0.00001 0.00001 0.00002 1.93343 + A10 1.92058 0.00000 0.00001 -0.00001 0.00000 1.92058 + A11 1.93343 0.00000 -0.00002 0.00001 -0.00001 1.93342 + A12 1.89860 0.00000 -0.00001 0.00000 -0.00001 1.89859 + A13 1.87818 0.00000 0.00004 -0.00003 0.00001 1.87819 + A14 1.89858 0.00000 -0.00003 0.00002 0.00000 1.89858 + A15 1.94183 0.00000 0.00001 0.00002 0.00003 1.94186 + A16 1.93711 0.00000 -0.00003 0.00000 -0.00003 1.93708 + A17 1.94185 0.00000 0.00002 -0.00001 0.00001 1.94185 + A18 1.88319 0.00000 0.00000 0.00000 0.00000 1.88319 + A19 1.87392 0.00000 0.00000 0.00000 0.00000 1.87391 + A20 1.88319 0.00000 0.00000 0.00000 0.00000 1.88319 + D1 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00002 + D2 -3.14157 0.00000 0.00003 -0.00003 0.00000 -3.14157 + D3 0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00002 + D4 3.14157 0.00000 -0.00009 0.00013 0.00003 -3.14158 + D5 3.14157 0.00000 -0.00002 0.00002 0.00000 3.14157 + D6 -0.00005 0.00000 -0.00008 0.00015 0.00007 0.00001 + D7 -2.10039 0.00000 0.00016 0.00003 0.00019 -2.10020 + D8 -0.00027 0.00000 0.00017 0.00003 0.00019 -0.00008 + D9 2.09984 0.00000 0.00013 0.00005 0.00018 2.10002 + D10 1.04124 0.00000 0.00015 0.00001 0.00016 1.04140 + D11 3.14136 0.00000 0.00015 0.00001 0.00016 3.14152 + D12 -1.04172 0.00000 0.00011 0.00003 0.00015 -1.04157 + D13 3.14153 0.00000 0.00000 0.00009 0.00009 -3.14156 + D14 -0.00003 0.00000 0.00007 -0.00004 0.00003 -0.00001 + D15 1.04444 0.00000 -0.00001 -0.00003 -0.00005 1.04439 + D16 -3.14151 0.00000 -0.00003 -0.00002 -0.00005 -3.14155 + D17 -1.04426 0.00000 -0.00004 -0.00003 -0.00006 -1.04432 + D18 -2.09719 0.00000 -0.00009 0.00012 0.00003 -2.09716 + D19 0.00005 0.00000 -0.00010 0.00013 0.00003 0.00008 + D20 2.09730 0.00000 -0.00011 0.00013 0.00002 2.09732 + Item Value Threshold Converged? + Maximum Force 0.000039 0.000450 YES + RMS Force 0.000012 0.000300 YES + Maximum Displacement 0.000409 0.001800 YES + RMS Displacement 0.000141 0.001200 YES + Predicted change in Energy=-7.282022D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.318 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.4026 -DE/DX = 0.0 ! + ! R3 R(2,3) 1.431 -DE/DX = 0.0 ! + ! R4 R(2,6) 1.4955 -DE/DX = 0.0 ! + ! R5 R(3,5) 1.3605 -DE/DX = 0.0 ! + ! R6 R(3,10) 1.4961 -DE/DX = 0.0 ! + ! R7 R(5,14) 1.0803 -DE/DX = 0.0 ! + ! R8 R(6,7) 1.0948 -DE/DX = 0.0 ! + ! R9 R(6,8) 1.0916 -DE/DX = 0.0 ! + ! R10 R(6,9) 1.0948 -DE/DX = 0.0 ! + ! R11 R(10,11) 1.0952 -DE/DX = 0.0 ! + ! R12 R(10,12) 1.093 -DE/DX = 0.0 ! + ! R13 R(10,13) 1.0952 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 105.5264 -DE/DX = 0.0 ! + ! A2 A(1,2,3) 112.1426 -DE/DX = 0.0 ! + ! A3 A(1,2,6) 120.4187 -DE/DX = 0.0 ! + ! A4 A(3,2,6) 127.4387 -DE/DX = 0.0 ! + ! A5 A(2,3,5) 102.8819 -DE/DX = 0.0 ! + ! A6 A(2,3,10) 127.4246 -DE/DX = 0.0 ! + ! A7 A(5,3,10) 129.6936 -DE/DX = 0.0 ! + ! A8 A(3,5,14) 133.2746 -DE/DX = 0.0 ! + ! A9 A(2,6,7) 110.7761 -DE/DX = 0.0 ! + ! A10 A(2,6,8) 110.0413 -DE/DX = 0.0 ! + ! A11 A(2,6,9) 110.7775 -DE/DX = 0.0 ! + ! A12 A(7,6,8) 108.7817 -DE/DX = 0.0 ! + ! A13 A(7,6,9) 107.6117 -DE/DX = 0.0 ! + ! A14 A(8,6,9) 108.7806 -DE/DX = 0.0 ! + ! A15 A(3,10,11) 111.2589 -DE/DX = 0.0 ! + ! A16 A(3,10,12) 110.9884 -DE/DX = 0.0 ! + ! A17 A(3,10,13) 111.2595 -DE/DX = 0.0 ! + ! A18 A(11,10,12) 107.8987 -DE/DX = 0.0 ! + ! A19 A(11,10,13) 107.3675 -DE/DX = 0.0 ! + ! A20 A(12,10,13) 107.8986 -DE/DX = 0.0 ! + ! D1 D(4,1,2,3) -0.0004 -DE/DX = 0.0 ! + ! D2 D(4,1,2,6) -179.9986 -DE/DX = 0.0 ! + ! D3 D(1,2,3,5) 0.0005 -DE/DX = 0.0 ! + ! D4 D(1,2,3,10) -180.0011 -DE/DX = 0.0 ! + ! D5 D(6,2,3,5) 179.9986 -DE/DX = 0.0 ! + ! D6 D(6,2,3,10) -0.003 -DE/DX = 0.0 ! + ! D7 D(1,2,6,7) -120.3434 -DE/DX = 0.0 ! + ! D8 D(1,2,6,8) -0.0155 -DE/DX = 0.0 ! + ! D9 D(1,2,6,9) 120.3119 -DE/DX = 0.0 ! + ! D10 D(3,2,6,7) 59.6587 -DE/DX = 0.0 ! + ! D11 D(3,2,6,8) 179.9866 -DE/DX = 0.0 ! + ! D12 D(3,2,6,9) -59.686 -DE/DX = 0.0 ! + ! D13 D(2,3,5,14) -180.0035 -DE/DX = 0.0 ! + ! D14 D(10,3,5,14) -0.0019 -DE/DX = 0.0 ! + ! D15 D(2,3,10,11) 59.8418 -DE/DX = 0.0 ! + ! D16 D(2,3,10,12) -179.995 -DE/DX = 0.0 ! + ! D17 D(2,3,10,13) -59.8315 -DE/DX = 0.0 ! + ! D18 D(5,3,10,11) -120.1602 -DE/DX = 0.0 ! + ! D19 D(5,3,10,12) 0.003 -DE/DX = 0.0 ! + ! D20 D(5,3,10,13) 120.1665 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.528238 0.438385 -0.189276 + 2 6 0 0.227049 0.614952 -0.076440 + 3 6 0 -0.479242 -0.625824 0.020248 + 4 8 0 1.721718 -0.950690 -0.169909 + 5 6 0 0.518331 -1.548599 -0.045368 + 6 6 0 -0.351404 1.993923 -0.060802 + 7 1 0 -0.896778 2.175741 0.870942 + 8 1 0 0.445063 2.734740 -0.152126 + 9 1 0 -1.055241 2.129251 -0.888417 + 10 6 0 -1.955831 -0.823116 0.158861 + 11 1 0 -2.495704 -0.390637 -0.690286 + 12 1 0 -2.205717 -1.885920 0.209695 + 13 1 0 -2.337002 -0.343904 1.066947 + 14 1 0 0.531198 -2.628515 -0.017843 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.317953 0.000000 + 3 C 2.281757 1.430986 0.000000 + 4 O 1.402619 2.166567 2.232918 0.000000 + 5 C 2.233546 2.183293 1.360504 1.349499 0.000000 + 6 C 2.443207 1.495464 2.624116 3.602845 3.647759 + 7 H 3.165939 2.143964 2.957496 4.208856 4.088138 + 8 H 2.539271 2.132313 3.489619 3.900329 4.285296 + 9 H 3.165783 2.143985 2.957682 4.208776 4.088207 + 10 C 3.721736 2.624571 1.496146 3.694419 2.586409 + 11 H 4.138888 2.966715 2.150881 4.286153 3.292598 + 12 H 4.416333 3.500655 2.145798 4.055059 2.756679 + 13 H 4.138858 2.966664 2.150890 4.286165 3.292637 + 14 H 3.229451 3.258224 2.243482 2.062901 1.080343 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094823 0.000000 + 8 H 1.091563 1.777550 0.000000 + 9 H 1.094827 1.767093 1.777541 0.000000 + 10 C 3.249330 3.259110 4.303411 3.259497 0.000000 + 11 H 3.268088 3.402983 4.325010 2.909300 1.095240 + 12 H 4.308693 4.318294 5.339293 4.318685 1.092969 + 13 H 3.268004 2.908827 4.324821 3.403359 1.095242 + 14 H 4.706142 5.090180 5.365628 5.090287 3.078312 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769161 0.000000 + 13 H 1.765003 1.769161 0.000000 + 14 H 3.823927 2.844982 3.823975 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.016014 -1.170739 -0.000011 + 2 6 0 -0.213515 -0.696124 -0.000012 + 3 6 0 -0.239370 0.734629 0.000011 + 4 8 0 1.852953 -0.045184 0.000003 + 5 6 0 1.081196 1.061856 0.000013 + 6 6 0 -1.384299 -1.626541 0.000006 + 7 1 0 -2.010071 -1.463322 -0.883401 + 8 1 0 -1.039157 -2.662103 -0.000260 + 9 1 0 -2.009780 -1.463698 0.883692 + 10 6 0 -1.443775 1.622244 -0.000006 + 11 1 0 -2.067702 1.445025 0.882524 + 12 1 0 -1.153514 2.675966 -0.000071 + 13 1 0 -2.067759 1.444933 -0.882479 + 14 1 0 1.610841 2.003460 -0.000021 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6610208 3.2151814 1.7490688 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.81831 -14.89174 -10.69050 -10.66594 -10.63629 + Alpha occ. eigenvalues -- -10.63583 -10.63169 -1.27275 -0.99202 -0.92372 + Alpha occ. eigenvalues -- -0.83596 -0.81029 -0.68464 -0.65117 -0.58327 + Alpha occ. eigenvalues -- -0.54223 -0.51631 -0.48984 -0.48744 -0.48383 + Alpha occ. eigenvalues -- -0.46576 -0.44548 -0.43570 -0.36623 -0.32714 + Alpha occ. eigenvalues -- -0.29266 + Alpha virt. eigenvalues -- 0.05792 0.12901 0.13772 0.18215 0.19425 + Alpha virt. eigenvalues -- 0.19437 0.19709 0.22573 0.23001 0.28835 + Alpha virt. eigenvalues -- 0.29068 0.30651 0.32549 0.41642 0.47467 + Alpha virt. eigenvalues -- 0.51633 0.57657 0.58175 0.59076 0.64052 + Alpha virt. eigenvalues -- 0.64498 0.67179 0.69964 0.74885 0.75140 + Alpha virt. eigenvalues -- 0.77199 0.79693 0.80449 0.85880 0.87303 + Alpha virt. eigenvalues -- 0.88734 0.91169 0.91592 0.94194 0.95129 + Alpha virt. eigenvalues -- 0.99115 1.00050 1.01449 1.03358 1.07983 + Alpha virt. eigenvalues -- 1.08952 1.10639 1.13377 1.18144 1.20850 + Alpha virt. eigenvalues -- 1.26079 1.41519 1.42174 1.47060 1.49336 + Alpha virt. eigenvalues -- 1.52504 1.58730 1.60897 1.64051 1.64314 + Alpha virt. eigenvalues -- 1.73798 1.82079 1.84732 1.95848 1.98233 + Alpha virt. eigenvalues -- 1.98381 2.06152 2.08100 2.09884 2.15447 + Alpha virt. eigenvalues -- 2.22715 2.23757 2.32828 2.36515 2.38516 + Alpha virt. eigenvalues -- 2.39457 2.40316 2.45138 2.45648 2.56929 + Alpha virt. eigenvalues -- 2.57724 2.62368 2.66619 2.74015 2.79431 + Alpha virt. eigenvalues -- 2.86785 2.89857 2.99849 3.13310 3.26511 + Alpha virt. eigenvalues -- 3.27888 3.95940 4.20829 4.27859 4.35004 + Alpha virt. eigenvalues -- 4.41961 4.50441 4.76284 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.766745 0.468093 -0.023688 0.173532 -0.117912 -0.064692 + 2 C 0.468093 4.676186 0.488834 -0.093160 -0.052219 0.358791 + 3 C -0.023688 0.488834 4.858545 -0.035430 0.602017 -0.059715 + 4 O 0.173532 -0.093160 -0.035430 8.113009 0.256193 0.004952 + 5 C -0.117912 -0.052219 0.602017 0.256193 4.856718 0.006031 + 6 C -0.064692 0.358791 -0.059715 0.004952 0.006031 5.156649 + 7 H 0.000644 -0.032117 -0.002098 -0.000058 -0.000062 0.374994 + 8 H 0.001959 -0.030135 0.003857 -0.000132 0.000033 0.376326 + 9 H 0.000641 -0.032116 -0.002095 -0.000058 -0.000063 0.374996 + 10 C 0.006251 -0.047049 0.338484 0.003805 -0.053831 -0.003876 + 11 H -0.000014 -0.003488 -0.034151 -0.000025 0.000520 0.001177 + 12 H -0.000079 0.003482 -0.029730 -0.000025 -0.003751 -0.000032 + 13 H -0.000014 -0.003488 -0.034151 -0.000025 0.000520 0.001177 + 14 H 0.003278 0.003485 -0.032994 -0.031935 0.372403 -0.000103 + 7 8 9 10 11 12 + 1 N 0.000644 0.001959 0.000641 0.006251 -0.000014 -0.000079 + 2 C -0.032117 -0.030135 -0.032116 -0.047049 -0.003488 0.003482 + 3 C -0.002098 0.003857 -0.002095 0.338484 -0.034151 -0.029730 + 4 O -0.000058 -0.000132 -0.000058 0.003805 -0.000025 -0.000025 + 5 C -0.000062 0.000033 -0.000063 -0.053831 0.000520 -0.003751 + 6 C 0.374994 0.376326 0.374996 -0.003876 0.001177 -0.000032 + 7 H 0.536670 -0.023065 -0.032215 0.000767 -0.000258 -0.000005 + 8 H -0.023065 0.496897 -0.023064 -0.000074 -0.000013 0.000001 + 9 H -0.032215 -0.023064 0.536657 0.000766 0.001089 -0.000005 + 10 C 0.000767 -0.000074 0.000766 5.139500 0.378214 0.379695 + 11 H -0.000258 -0.000013 0.001089 0.378214 0.543579 -0.026338 + 12 H -0.000005 0.000001 -0.000005 0.379695 -0.026338 0.530016 + 13 H 0.001090 -0.000013 -0.000258 0.378215 -0.034132 -0.026337 + 14 H -0.000002 0.000003 -0.000002 0.000824 -0.000052 0.001863 + 13 14 + 1 N -0.000014 0.003278 + 2 C -0.003488 0.003485 + 3 C -0.034151 -0.032994 + 4 O -0.000025 -0.031935 + 5 C 0.000520 0.372403 + 6 C 0.001177 -0.000103 + 7 H 0.001090 -0.000002 + 8 H -0.000013 0.000003 + 9 H -0.000258 -0.000002 + 10 C 0.378215 0.000824 + 11 H -0.034132 -0.000052 + 12 H -0.026337 0.001863 + 13 H 0.543577 -0.000052 + 14 H -0.000052 0.488045 + Mulliken atomic charges: + 1 + 1 N -0.214744 + 2 C 0.294903 + 3 C -0.037685 + 4 O -0.390641 + 5 C 0.133402 + 6 C -0.526675 + 7 H 0.175715 + 8 H 0.197420 + 9 H 0.175726 + 10 C -0.521691 + 11 H 0.173892 + 12 H 0.171246 + 13 H 0.173891 + 14 H 0.195241 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.214744 + 2 C 0.294903 + 3 C -0.037685 + 4 O -0.390641 + 5 C 0.328642 + 6 C 0.022187 + 10 C -0.002662 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 706.1686 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -2.7679 Y= 2.2388 Z= 0.0000 Tot= 3.5600 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -42.5632 YY= -38.9994 ZZ= -42.1520 + XY= 4.9788 XZ= -0.0001 YZ= -0.0001 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.3250 YY= 2.2388 ZZ= -0.9138 + XY= 4.9788 XZ= -0.0001 YZ= -0.0001 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -1.0705 YYY= 7.6324 ZZZ= 0.0006 XYY= 0.8096 + XXY= 6.3687 XXZ= -0.0001 XZZ= 0.2857 YZZ= -0.9501 + YYZ= -0.0004 XYZ= 0.0002 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -451.8283 YYYY= -407.8442 ZZZZ= -53.6661 XXXY= 11.2092 + XXXZ= 0.0007 YYYX= 18.6238 YYYZ= 0.0009 ZZZX= -0.0012 + ZZZY= -0.0009 XXYY= -141.5385 XXZZ= -78.4479 YYZZ= -83.8825 + XXYZ= -0.0009 YYXZ= -0.0007 ZZXY= 0.2593 + N-N= 2.928180818151D+02 E-N=-1.340741474204D+03 KE= 3.218205035687D+02 + 1\1\GINC-OC6\FOpt\RB2PLYPD-FC\6-31G(d)\C5H7N1O1\HABERHAUER\17-Mar-2015 + \0\\# opt 6-31g(d) rb2plypd=fc freq\\xxx\\0,1\N,1.528237662,0.43838512 + 16,-0.1892761103\C,0.2270485105,0.6149524466,-0.0764404956\C,-0.479242 + 2139,-0.6258237657,0.0202484861\O,1.7217181516,-0.9506904299,-0.169908 + 7109\C,0.5183307722,-1.5485994664,-0.0453683553\C,-0.3514044921,1.9939 + 234984,-0.0608017942\H,-0.8967781299,2.1757413407,0.8709424504\H,0.445 + 0626701,2.7347403272,-0.1521257339\H,-1.0552406129,2.1292507551,-0.888 + 4166986\C,-1.9558311752,-0.8231158769,0.1588611648\H,-2.4957043122,-0. + 3906366202,-0.6902855339\H,-2.2057174905,-1.8859203351,0.2096945665\H, + -2.3370018127,-0.3439044153,1.0669468805\H,0.5311975631,-2.6285151,-0. + 0178429355\\Version=EM64L-G09RevA.02\State=1-A\HF=-324.0008727\MP2=-32 + 4.3323552\RMSD=2.752e-09\RMSF=1.305e-05\Dipole=-1.2959633,-0.2500157,0 + .1236771\PG=C01 [X(C5H7N1O1)]\\@ + + + HE THAT FOLLOWS NATURE IS NEVER LOST. + + -- BACON + Job cpu time: 0 days 1 hours 50 minutes 23.0 seconds. + File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Mar 17 09:11:57 2015. + Link1: Proceeding to internal job step number 2. + ---------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB2PLYPD(FC)/6-31G(d) + Freq + ---------------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,74=-49,116=1/1,2,3; + 4/5=101/1; + 5/5=2,98=1/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + --- + xxx + --- + Redundant internal coordinates taken from checkpoint file: + /scratch/g09/Gau-22513.chk + Charge = 0 Multiplicity = 1 + N,0,1.528237662,0.4383851216,-0.1892761103 + C,0,0.2270485105,0.6149524466,-0.0764404956 + C,0,-0.4792422139,-0.6258237657,0.0202484861 + O,0,1.7217181516,-0.9506904299,-0.1699087109 + C,0,0.5183307722,-1.5485994664,-0.0453683553 + C,0,-0.3514044921,1.9939234984,-0.0608017942 + H,0,-0.8967781299,2.1757413407,0.8709424504 + H,0,0.4450626701,2.7347403272,-0.1521257339 + H,0,-1.0552406129,2.1292507551,-0.8884166986 + C,0,-1.9558311752,-0.8231158769,0.1588611648 + H,0,-2.4957043122,-0.3906366202,-0.6902855339 + H,0,-2.2057174905,-1.8859203351,0.2096945665 + H,0,-2.3370018127,-0.3439044153,1.0669468805 + H,0,0.5311975631,-2.6285151,-0.0178429355 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.318 calculate D2E/DX2 analytically ! + ! R2 R(1,4) 1.4026 calculate D2E/DX2 analytically ! + ! R3 R(2,3) 1.431 calculate D2E/DX2 analytically ! + ! R4 R(2,6) 1.4955 calculate D2E/DX2 analytically ! + ! R5 R(3,5) 1.3605 calculate D2E/DX2 analytically ! + ! R6 R(3,10) 1.4961 calculate D2E/DX2 analytically ! + ! R7 R(5,14) 1.0803 calculate D2E/DX2 analytically ! + ! R8 R(6,7) 1.0948 calculate D2E/DX2 analytically ! + ! R9 R(6,8) 1.0916 calculate D2E/DX2 analytically ! + ! R10 R(6,9) 1.0948 calculate D2E/DX2 analytically ! + ! R11 R(10,11) 1.0952 calculate D2E/DX2 analytically ! + ! R12 R(10,12) 1.093 calculate D2E/DX2 analytically ! + ! R13 R(10,13) 1.0952 calculate D2E/DX2 analytically ! + ! A1 A(2,1,4) 105.5264 calculate D2E/DX2 analytically ! + ! A2 A(1,2,3) 112.1426 calculate D2E/DX2 analytically ! + ! A3 A(1,2,6) 120.4187 calculate D2E/DX2 analytically ! + ! A4 A(3,2,6) 127.4387 calculate D2E/DX2 analytically ! + ! A5 A(2,3,5) 102.8819 calculate D2E/DX2 analytically ! + ! A6 A(2,3,10) 127.4246 calculate D2E/DX2 analytically ! + ! A7 A(5,3,10) 129.6936 calculate D2E/DX2 analytically ! + ! A8 A(3,5,14) 133.2746 calculate D2E/DX2 analytically ! + ! A9 A(2,6,7) 110.7761 calculate D2E/DX2 analytically ! + ! A10 A(2,6,8) 110.0413 calculate D2E/DX2 analytically ! + ! A11 A(2,6,9) 110.7775 calculate D2E/DX2 analytically ! + ! A12 A(7,6,8) 108.7817 calculate D2E/DX2 analytically ! + ! A13 A(7,6,9) 107.6117 calculate D2E/DX2 analytically ! + ! A14 A(8,6,9) 108.7806 calculate D2E/DX2 analytically ! + ! A15 A(3,10,11) 111.2589 calculate D2E/DX2 analytically ! + ! A16 A(3,10,12) 110.9884 calculate D2E/DX2 analytically ! + ! A17 A(3,10,13) 111.2595 calculate D2E/DX2 analytically ! + ! A18 A(11,10,12) 107.8987 calculate D2E/DX2 analytically ! + ! A19 A(11,10,13) 107.3675 calculate D2E/DX2 analytically ! + ! A20 A(12,10,13) 107.8986 calculate D2E/DX2 analytically ! + ! D1 D(4,1,2,3) -0.0004 calculate D2E/DX2 analytically ! + ! D2 D(4,1,2,6) -179.9986 calculate D2E/DX2 analytically ! + ! D3 D(1,2,3,5) 0.0005 calculate D2E/DX2 analytically ! + ! D4 D(1,2,3,10) 179.9989 calculate D2E/DX2 analytically ! + ! D5 D(6,2,3,5) 179.9986 calculate D2E/DX2 analytically ! + ! D6 D(6,2,3,10) -0.003 calculate D2E/DX2 analytically ! + ! D7 D(1,2,6,7) -120.3434 calculate D2E/DX2 analytically ! + ! D8 D(1,2,6,8) -0.0155 calculate D2E/DX2 analytically ! + ! D9 D(1,2,6,9) 120.3119 calculate D2E/DX2 analytically ! + ! D10 D(3,2,6,7) 59.6587 calculate D2E/DX2 analytically ! + ! D11 D(3,2,6,8) 179.9866 calculate D2E/DX2 analytically ! + ! D12 D(3,2,6,9) -59.686 calculate D2E/DX2 analytically ! + ! D13 D(2,3,5,14) 179.9965 calculate D2E/DX2 analytically ! + ! D14 D(10,3,5,14) -0.0019 calculate D2E/DX2 analytically ! + ! D15 D(2,3,10,11) 59.8418 calculate D2E/DX2 analytically ! + ! D16 D(2,3,10,12) -179.995 calculate D2E/DX2 analytically ! + ! D17 D(2,3,10,13) -59.8315 calculate D2E/DX2 analytically ! + ! D18 D(5,3,10,11) -120.1602 calculate D2E/DX2 analytically ! + ! D19 D(5,3,10,12) 0.003 calculate D2E/DX2 analytically ! + ! D20 D(5,3,10,13) 120.1665 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.528238 0.438385 -0.189276 + 2 6 0 0.227049 0.614952 -0.076440 + 3 6 0 -0.479242 -0.625824 0.020248 + 4 8 0 1.721718 -0.950690 -0.169909 + 5 6 0 0.518331 -1.548599 -0.045368 + 6 6 0 -0.351404 1.993923 -0.060802 + 7 1 0 -0.896778 2.175741 0.870942 + 8 1 0 0.445063 2.734740 -0.152126 + 9 1 0 -1.055241 2.129251 -0.888417 + 10 6 0 -1.955831 -0.823116 0.158861 + 11 1 0 -2.495704 -0.390637 -0.690286 + 12 1 0 -2.205717 -1.885920 0.209695 + 13 1 0 -2.337002 -0.343904 1.066947 + 14 1 0 0.531198 -2.628515 -0.017843 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.317953 0.000000 + 3 C 2.281757 1.430986 0.000000 + 4 O 1.402619 2.166567 2.232918 0.000000 + 5 C 2.233546 2.183293 1.360504 1.349499 0.000000 + 6 C 2.443207 1.495464 2.624116 3.602845 3.647759 + 7 H 3.165939 2.143964 2.957496 4.208856 4.088138 + 8 H 2.539271 2.132313 3.489619 3.900329 4.285296 + 9 H 3.165783 2.143985 2.957682 4.208776 4.088207 + 10 C 3.721736 2.624571 1.496146 3.694419 2.586409 + 11 H 4.138888 2.966715 2.150881 4.286153 3.292598 + 12 H 4.416333 3.500655 2.145798 4.055059 2.756679 + 13 H 4.138858 2.966664 2.150890 4.286165 3.292637 + 14 H 3.229451 3.258224 2.243482 2.062901 1.080343 + 6 7 8 9 10 + 6 C 0.000000 + 7 H 1.094823 0.000000 + 8 H 1.091563 1.777550 0.000000 + 9 H 1.094827 1.767093 1.777541 0.000000 + 10 C 3.249330 3.259110 4.303411 3.259497 0.000000 + 11 H 3.268088 3.402983 4.325010 2.909300 1.095240 + 12 H 4.308693 4.318294 5.339293 4.318685 1.092969 + 13 H 3.268004 2.908827 4.324821 3.403359 1.095242 + 14 H 4.706142 5.090180 5.365628 5.090287 3.078312 + 11 12 13 14 + 11 H 0.000000 + 12 H 1.769161 0.000000 + 13 H 1.765003 1.769161 0.000000 + 14 H 3.823927 2.844982 3.823975 0.000000 + Stoichiometry C5H7NO + Framework group C1[X(C5H7NO)] + Deg. of freedom 36 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.016014 -1.170739 -0.000011 + 2 6 0 -0.213515 -0.696124 -0.000012 + 3 6 0 -0.239370 0.734629 0.000011 + 4 8 0 1.852953 -0.045184 0.000003 + 5 6 0 1.081196 1.061856 0.000013 + 6 6 0 -1.384299 -1.626541 0.000006 + 7 1 0 -2.010071 -1.463322 -0.883401 + 8 1 0 -1.039157 -2.662103 -0.000260 + 9 1 0 -2.009780 -1.463698 0.883692 + 10 6 0 -1.443775 1.622244 -0.000006 + 11 1 0 -2.067702 1.445025 0.882524 + 12 1 0 -1.153514 2.675966 -0.000071 + 13 1 0 -2.067759 1.444933 -0.882479 + 14 1 0 1.610841 2.003460 -0.000021 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.6610208 3.2151814 1.7490688 + Standard basis: 6-31G(d) (6D, 7F) + There are 119 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions + 26 alpha electrons 26 beta electrons + nuclear repulsion energy 292.8232903596 Hartrees. + NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 292.8180818151 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T NBF= 119 + NBsUse= 119 1.00D-06 NBFU= 119 + Initial guess read from the checkpoint file: /scratch/g09/Gau-22513.chk + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Keep R1 ints in memory in canonical form, NReq=26611341. + SCF Done: E(RB2PLYPD) = -324.000872719 A.U. after 1 cycles + Convg = 0.8861D-09 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 8 119 + NBasis= 119 NAE= 26 NBE= 26 NFC= 7 NFV= 0 + NROrb= 112 NOA= 19 NOB= 19 NVA= 93 NVB= 93 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Disk-based method using ON**2 memory for 19 occupieds at a time. + Permanent disk used for amplitudes= 7237074 words. + Estimated scratch disk usage= 64046049 words. + Actual scratch disk usage= 57840609 words. + JobTyp=1 Pass 1: I= 8 to 26 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7121563991D-01 E2= -0.4408719842D-01 + alpha-beta T2 = 0.3904793264D+00 E2= -0.2433080567D+00 + beta-beta T2 = 0.7121563991D-01 E2= -0.4408719842D-01 + E2(B2PLYPD) = -0.3314824536D+00 E(B2PLYPD) = -0.32433235517246D+03 + G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26317476. + There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 42 vectors produced by pass 0 Test12= 5.37D-15 2.22D-09 XBig12= 3.85D+01 3.29D+00. + AX will form 42 AO Fock derivatives at one time. + 42 vectors produced by pass 1 Test12= 5.37D-15 2.22D-09 XBig12= 6.48D+00 6.75D-01. + 42 vectors produced by pass 2 Test12= 5.37D-15 2.22D-09 XBig12= 6.91D-02 4.94D-02. + 42 vectors produced by pass 3 Test12= 5.37D-15 2.22D-09 XBig12= 4.62D-04 5.45D-03. + 42 vectors produced by pass 4 Test12= 5.37D-15 2.22D-09 XBig12= 1.92D-06 2.88D-04. + 42 vectors produced by pass 5 Test12= 5.37D-15 2.22D-09 XBig12= 3.97D-09 9.45D-06. + 18 vectors produced by pass 6 Test12= 5.37D-15 2.22D-09 XBig12= 7.06D-12 4.43D-07. + 3 vectors produced by pass 7 Test12= 5.37D-15 2.22D-09 XBig12= 1.52D-14 1.58D-08. + Inverted reduced A of dimension 273 with in-core refinement. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + Discarding MO integrals. + Reordered first order wavefunction length = 11693448 + In DefCFB: NBatch= 1 ICI= 26 ICA= 93 LFMax= 31 + Large arrays: LIAPS= 136965192 LIARS= 30212910 words. + Semi-Direct transformation. + ModeAB= 2 MOrb= 26 LenV= 654902734 + LASXX= 18420103 LTotXX= 18420103 LenRXX= 18420103 + LTotAB= 18921942 MaxLAS= 22091160 LenRXY= 22091160 + NonZer= 36840206 LenScr= 56033280 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 96544543 + MaxDsk= -1 SrtSym= F ITran= 4 + JobTyp=0 Pass 1: I= 1 to 26. + (rs|ai) integrals will be sorted in core. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7121563991D-01 E2= -0.4408719842D-01 + alpha-beta T2 = 0.3904793264D+00 E2= -0.2433080567D+00 + beta-beta T2 = 0.7121563991D-01 E2= -0.4408719842D-01 + E2(B2PLYPD) = -0.3314824536D+00 E(B2PLYPD) = -0.32433235517246D+03 + IDoAtm=11111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=26320731. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=7.56D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.37D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.42D-04 Max=1.74D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=9.66D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.92D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.28D-05 Max=6.47D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.15D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=3.98D-06 Max=7.38D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=1.63D-06 Max=1.39D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=7.25D-07 Max=2.10D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=4.10D-07 Max=4.00D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-07 Max=2.95D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.49D-08 Max=6.27D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=1.99D-08 Max=1.48D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=4.60D-09 Max=4.99D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=1.45D-09 Max=1.41D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=4.79D-10 Max=5.01D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=9.93D-11 Max=8.27D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + R2 and R3 integrals will be kept in memory, NReq= 51850680. + DD1Dir will call FoFMem 1 times, MxPair= 1678 + NAB= 676 NAA= 325 NBB= 0. + Discarding MO integrals. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.81831 -14.89174 -10.69050 -10.66594 -10.63629 + Alpha occ. eigenvalues -- -10.63583 -10.63169 -1.27275 -0.99202 -0.92372 + Alpha occ. eigenvalues -- -0.83596 -0.81029 -0.68464 -0.65117 -0.58327 + Alpha occ. eigenvalues -- -0.54223 -0.51631 -0.48984 -0.48744 -0.48383 + Alpha occ. eigenvalues -- -0.46576 -0.44548 -0.43570 -0.36623 -0.32714 + Alpha occ. eigenvalues -- -0.29266 + Alpha virt. eigenvalues -- 0.05792 0.12901 0.13772 0.18215 0.19425 + Alpha virt. eigenvalues -- 0.19437 0.19709 0.22573 0.23001 0.28835 + Alpha virt. eigenvalues -- 0.29068 0.30651 0.32549 0.41642 0.47467 + Alpha virt. eigenvalues -- 0.51633 0.57657 0.58175 0.59076 0.64052 + Alpha virt. eigenvalues -- 0.64498 0.67179 0.69964 0.74885 0.75140 + Alpha virt. eigenvalues -- 0.77199 0.79693 0.80449 0.85880 0.87303 + Alpha virt. eigenvalues -- 0.88734 0.91169 0.91592 0.94194 0.95129 + Alpha virt. eigenvalues -- 0.99115 1.00050 1.01449 1.03358 1.07983 + Alpha virt. eigenvalues -- 1.08952 1.10639 1.13377 1.18144 1.20850 + Alpha virt. eigenvalues -- 1.26079 1.41519 1.42174 1.47060 1.49336 + Alpha virt. eigenvalues -- 1.52504 1.58730 1.60897 1.64051 1.64314 + Alpha virt. eigenvalues -- 1.73798 1.82079 1.84732 1.95848 1.98233 + Alpha virt. eigenvalues -- 1.98381 2.06152 2.08100 2.09884 2.15447 + Alpha virt. eigenvalues -- 2.22715 2.23757 2.32828 2.36515 2.38516 + Alpha virt. eigenvalues -- 2.39457 2.40316 2.45138 2.45648 2.56929 + Alpha virt. eigenvalues -- 2.57724 2.62368 2.66619 2.74015 2.79431 + Alpha virt. eigenvalues -- 2.86785 2.89857 2.99849 3.13310 3.26511 + Alpha virt. eigenvalues -- 3.27888 3.95940 4.20829 4.27859 4.35004 + Alpha virt. eigenvalues -- 4.41961 4.50441 4.76284 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.766746 0.468093 -0.023688 0.173532 -0.117912 -0.064692 + 2 C 0.468093 4.676186 0.488834 -0.093160 -0.052219 0.358791 + 3 C -0.023688 0.488834 4.858545 -0.035430 0.602017 -0.059715 + 4 O 0.173532 -0.093160 -0.035430 8.113009 0.256193 0.004952 + 5 C -0.117912 -0.052219 0.602017 0.256193 4.856718 0.006031 + 6 C -0.064692 0.358791 -0.059715 0.004952 0.006031 5.156649 + 7 H 0.000644 -0.032117 -0.002098 -0.000058 -0.000062 0.374994 + 8 H 0.001959 -0.030135 0.003857 -0.000132 0.000033 0.376326 + 9 H 0.000641 -0.032116 -0.002095 -0.000058 -0.000063 0.374996 + 10 C 0.006251 -0.047049 0.338484 0.003805 -0.053831 -0.003876 + 11 H -0.000014 -0.003488 -0.034151 -0.000025 0.000520 0.001177 + 12 H -0.000079 0.003482 -0.029730 -0.000025 -0.003751 -0.000032 + 13 H -0.000014 -0.003488 -0.034151 -0.000025 0.000520 0.001177 + 14 H 0.003278 0.003485 -0.032994 -0.031935 0.372403 -0.000103 + 7 8 9 10 11 12 + 1 N 0.000644 0.001959 0.000641 0.006251 -0.000014 -0.000079 + 2 C -0.032117 -0.030135 -0.032116 -0.047049 -0.003488 0.003482 + 3 C -0.002098 0.003857 -0.002095 0.338484 -0.034151 -0.029730 + 4 O -0.000058 -0.000132 -0.000058 0.003805 -0.000025 -0.000025 + 5 C -0.000062 0.000033 -0.000063 -0.053831 0.000520 -0.003751 + 6 C 0.374994 0.376326 0.374996 -0.003876 0.001177 -0.000032 + 7 H 0.536670 -0.023065 -0.032215 0.000767 -0.000258 -0.000005 + 8 H -0.023065 0.496897 -0.023064 -0.000074 -0.000013 0.000001 + 9 H -0.032215 -0.023064 0.536657 0.000766 0.001089 -0.000005 + 10 C 0.000767 -0.000074 0.000766 5.139500 0.378214 0.379695 + 11 H -0.000258 -0.000013 0.001089 0.378214 0.543579 -0.026338 + 12 H -0.000005 0.000001 -0.000005 0.379695 -0.026338 0.530016 + 13 H 0.001090 -0.000013 -0.000258 0.378215 -0.034132 -0.026337 + 14 H -0.000002 0.000003 -0.000002 0.000824 -0.000052 0.001863 + 13 14 + 1 N -0.000014 0.003278 + 2 C -0.003488 0.003485 + 3 C -0.034151 -0.032994 + 4 O -0.000025 -0.031935 + 5 C 0.000520 0.372403 + 6 C 0.001177 -0.000103 + 7 H 0.001090 -0.000002 + 8 H -0.000013 0.000003 + 9 H -0.000258 -0.000002 + 10 C 0.378215 0.000824 + 11 H -0.034132 -0.000052 + 12 H -0.026337 0.001863 + 13 H 0.543577 -0.000052 + 14 H -0.000052 0.488045 + Mulliken atomic charges: + 1 + 1 N -0.214744 + 2 C 0.294903 + 3 C -0.037686 + 4 O -0.390641 + 5 C 0.133402 + 6 C -0.526675 + 7 H 0.175715 + 8 H 0.197420 + 9 H 0.175726 + 10 C -0.521691 + 11 H 0.173892 + 12 H 0.171246 + 13 H 0.173891 + 14 H 0.195241 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.214744 + 2 C 0.294903 + 3 C -0.037686 + 4 O -0.390641 + 5 C 0.328642 + 6 C 0.022187 + 10 C -0.002662 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 N -0.131163 + 2 C 0.219255 + 3 C -0.106272 + 4 O -0.423557 + 5 C 0.203672 + 6 C 0.065216 + 7 H -0.006031 + 8 H 0.021879 + 9 H -0.006036 + 10 C 0.121334 + 11 H -0.015854 + 12 H -0.005144 + 13 H -0.015851 + 14 H 0.078552 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.131163 + 2 C 0.219255 + 3 C -0.106272 + 4 O -0.423557 + 5 C 0.282224 + 6 C 0.075028 + 7 H 0.000000 + 8 H 0.000000 + 9 H 0.000000 + 10 C 0.084485 + 11 H 0.000000 + 12 H 0.000000 + 13 H 0.000000 + 14 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 706.1686 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -2.7679 Y= 2.2388 Z= 0.0000 Tot= 3.5600 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -42.5632 YY= -38.9994 ZZ= -42.1520 + XY= 4.9788 XZ= -0.0001 YZ= -0.0001 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.3250 YY= 2.2388 ZZ= -0.9138 + XY= 4.9788 XZ= -0.0001 YZ= -0.0001 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -1.0705 YYY= 7.6324 ZZZ= 0.0006 XYY= 0.8096 + XXY= 6.3687 XXZ= -0.0001 XZZ= 0.2857 YZZ= -0.9501 + YYZ= -0.0004 XYZ= 0.0002 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -451.8284 YYYY= -407.8442 ZZZZ= -53.6661 XXXY= 11.2092 + XXXZ= 0.0007 YYYX= 18.6238 YYYZ= 0.0009 ZZZX= -0.0012 + ZZZY= -0.0009 XXYY= -141.5385 XXZZ= -78.4479 YYZZ= -83.8825 + XXYZ= -0.0009 YYXZ= -0.0007 ZZXY= 0.2593 + N-N= 2.928180818151D+02 E-N=-1.340741474553D+03 KE= 3.218205038087D+02 + Exact polarizability: 67.183 3.064 64.685 0.000 0.000 35.006 + Approx polarizability: 84.880 2.059 74.351 0.000 0.000 43.409 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -9.6233 -8.7670 0.0006 0.0010 0.0012 3.6847 + Low frequencies --- 111.4240 129.2897 219.2442 + Diagonal vibrational polarizability: + 3.1645541 1.2048167 3.6670014 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 111.4208 129.2893 219.2441 + Red. masses -- 1.0249 1.0512 2.4960 + Frc consts -- 0.0075 0.0104 0.0707 + IR Inten -- 0.0067 0.1024 0.8349 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 -0.01 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.02 0.00 + 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.06 0.00 0.00 + 4 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.05 -0.01 0.00 + 5 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.06 0.01 0.00 + 6 6 0.00 0.00 0.03 0.00 0.00 0.03 -0.10 0.22 0.00 + 7 1 0.09 -0.14 -0.06 -0.31 0.35 0.32 -0.07 0.36 0.00 + 8 1 0.00 0.00 0.23 0.00 0.00 -0.49 -0.33 0.15 0.00 + 9 1 -0.09 0.14 -0.06 0.31 -0.35 0.32 -0.07 0.36 0.00 + 10 6 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.10 -0.23 0.00 + 11 1 -0.28 -0.38 -0.28 -0.12 -0.11 -0.15 -0.06 -0.39 0.00 + 12 1 0.00 0.00 0.54 0.00 0.00 0.12 -0.36 -0.16 0.00 + 13 1 0.28 0.38 -0.28 0.12 0.11 -0.15 -0.06 -0.39 0.00 + 14 1 0.00 0.00 0.00 0.00 0.00 0.03 0.08 0.00 0.00 + 4 5 6 + A A A + Frequencies -- 245.4464 290.9184 406.1972 + Red. masses -- 3.0798 3.4742 2.8657 + Frc consts -- 0.1093 0.1732 0.2786 + IR Inten -- 3.0651 1.9535 3.0719 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.24 0.00 0.00 0.02 -0.15 0.02 0.00 + 2 6 0.00 0.00 0.09 0.00 0.00 0.27 -0.08 0.17 0.00 + 3 6 0.00 0.00 -0.12 0.00 0.00 0.30 0.08 0.17 0.00 + 4 8 0.00 0.00 0.02 0.00 0.00 -0.17 -0.01 -0.13 0.00 + 5 6 0.00 0.00 -0.23 0.00 0.00 -0.01 0.14 0.00 0.00 + 6 6 0.00 0.00 -0.15 0.00 0.00 -0.11 0.11 -0.06 0.00 + 7 1 0.06 0.24 -0.15 0.23 0.21 -0.23 0.06 -0.30 -0.01 + 8 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.48 0.06 0.00 + 9 1 -0.06 -0.24 -0.15 -0.23 -0.21 -0.23 0.06 -0.30 0.01 + 10 6 0.00 0.00 0.14 0.00 0.00 -0.10 -0.10 -0.04 0.00 + 11 1 0.11 -0.21 0.18 -0.25 0.18 -0.24 -0.05 -0.25 0.00 + 12 1 0.00 0.00 0.37 0.00 0.00 -0.25 -0.43 0.05 0.00 + 13 1 -0.11 0.21 0.18 0.25 -0.18 -0.24 -0.05 -0.25 0.00 + 14 1 0.00 0.00 -0.42 0.00 0.00 -0.20 0.32 -0.10 0.00 + 7 8 9 + A A A + Frequencies -- 607.0492 624.4694 660.6255 + Red. masses -- 4.6338 4.4243 4.6548 + Frc consts -- 1.0061 1.0165 1.1969 + IR Inten -- 3.4507 5.3017 3.5111 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 -0.24 -0.08 0.13 0.00 0.00 0.00 -0.26 + 2 6 0.00 0.00 -0.01 -0.15 0.00 0.00 0.00 0.00 0.39 + 3 6 0.00 0.00 0.21 0.14 -0.02 0.00 0.00 0.00 -0.28 + 4 8 0.00 0.00 0.31 -0.01 0.13 0.00 0.00 0.00 0.09 + 5 6 0.00 0.00 -0.29 0.07 0.15 0.00 0.00 0.00 0.05 + 6 6 0.00 0.00 0.00 -0.23 -0.16 0.00 0.00 0.00 0.05 + 7 1 -0.05 -0.06 0.03 -0.25 -0.27 -0.01 0.33 0.26 -0.14 + 8 1 0.00 0.00 0.06 -0.08 -0.12 0.00 0.00 0.00 -0.16 + 9 1 0.05 0.06 0.03 -0.25 -0.27 0.01 -0.33 -0.26 -0.14 + 10 6 0.00 0.00 0.02 0.27 -0.19 0.00 0.00 0.00 -0.04 + 11 1 -0.12 0.08 -0.05 0.28 -0.28 0.00 0.23 -0.17 0.09 + 12 1 0.00 0.00 -0.03 0.14 -0.16 0.00 0.00 0.00 0.11 + 13 1 0.12 -0.08 -0.05 0.28 -0.28 0.00 -0.23 0.17 0.09 + 14 1 0.00 0.00 -0.81 -0.02 0.20 0.00 0.00 0.00 0.26 + 10 11 12 + A A A + Frequencies -- 716.2759 816.4971 904.6383 + Red. masses -- 4.3618 1.3481 4.5192 + Frc consts -- 1.3185 0.5295 2.1790 + IR Inten -- 8.8562 16.9921 19.6433 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.10 -0.03 0.00 0.00 0.00 -0.01 -0.20 -0.12 0.00 + 2 6 0.01 -0.09 0.00 0.00 0.00 -0.01 -0.11 0.12 0.00 + 3 6 0.03 0.10 0.00 0.00 0.00 -0.04 -0.07 -0.07 0.00 + 4 8 0.23 0.03 0.00 0.00 0.00 -0.02 0.34 0.14 0.00 + 5 6 0.14 0.02 0.00 0.00 0.00 0.17 -0.05 -0.14 0.00 + 6 6 -0.25 -0.20 0.00 0.00 0.00 0.00 0.01 0.09 0.00 + 7 1 -0.24 -0.13 0.00 -0.01 -0.01 0.00 -0.01 -0.15 -0.03 + 8 1 -0.41 -0.26 0.00 0.00 0.00 0.01 0.42 0.22 0.00 + 9 1 -0.24 -0.13 0.00 0.01 0.01 0.00 -0.01 -0.15 0.03 + 10 6 -0.22 0.17 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 + 11 1 -0.20 0.07 0.00 0.06 -0.04 0.02 -0.02 0.08 0.01 + 12 1 -0.41 0.23 0.00 0.00 0.00 0.04 0.21 -0.11 0.00 + 13 1 -0.20 0.07 0.00 -0.06 0.04 0.02 -0.02 0.08 -0.01 + 14 1 0.17 0.00 0.00 0.00 0.00 -0.98 -0.60 0.18 0.00 + 13 14 15 + A A A + Frequencies -- 938.5128 1029.3514 1049.6280 + Red. masses -- 9.3346 1.4563 1.6653 + Frc consts -- 4.8443 0.9091 1.0810 + IR Inten -- 4.1443 11.3516 1.4039 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.16 0.62 0.00 -0.02 0.04 0.00 0.13 -0.06 0.00 + 2 6 -0.10 0.12 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 + 3 6 -0.13 -0.16 0.00 -0.01 0.04 0.00 -0.01 0.01 0.00 + 4 8 0.13 -0.22 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 + 5 6 -0.01 -0.32 0.00 -0.08 -0.09 0.00 -0.06 -0.04 0.00 + 6 6 -0.08 0.03 0.00 0.05 -0.04 0.00 -0.11 0.10 0.00 + 7 1 -0.11 -0.10 -0.01 0.07 0.19 0.03 -0.16 -0.42 -0.06 + 8 1 0.11 0.09 0.00 -0.25 -0.14 0.00 0.52 0.30 0.00 + 9 1 -0.11 -0.10 0.01 0.07 0.19 -0.03 -0.16 -0.42 0.06 + 10 6 -0.05 -0.05 0.00 0.10 0.09 0.00 0.04 0.05 0.00 + 11 1 -0.08 0.15 0.02 0.15 -0.39 -0.05 0.07 -0.19 -0.03 + 12 1 0.29 -0.15 0.00 -0.54 0.25 0.00 -0.26 0.13 0.00 + 13 1 -0.08 0.15 -0.02 0.15 -0.39 0.05 0.07 -0.19 0.03 + 14 1 -0.03 -0.33 0.00 -0.30 0.02 0.00 -0.07 -0.04 0.00 + 16 17 18 + A A A + Frequencies -- 1076.2921 1095.1050 1159.3264 + Red. masses -- 1.3904 1.5014 2.8731 + Frc consts -- 0.9490 1.0609 2.2752 + IR Inten -- 2.5338 0.0310 18.0440 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 + 2 6 0.00 0.00 0.09 0.00 0.00 -0.10 -0.02 0.04 0.00 + 3 6 0.00 0.00 0.06 0.00 0.00 0.11 -0.02 0.00 0.00 + 4 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.09 0.24 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.26 0.00 + 6 6 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 -0.02 0.00 + 7 1 -0.41 -0.25 0.14 0.35 0.21 -0.12 0.01 0.04 0.01 + 8 1 0.00 0.00 0.23 0.00 0.00 -0.20 -0.06 -0.04 0.00 + 9 1 0.41 0.25 0.14 -0.35 -0.21 -0.12 0.01 0.04 -0.01 + 10 6 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 -0.01 0.00 + 11 1 0.37 -0.20 0.13 0.42 -0.23 0.15 0.00 -0.01 0.00 + 12 1 0.00 0.00 0.20 0.00 0.00 0.24 -0.01 -0.01 0.00 + 13 1 -0.37 0.20 0.13 -0.42 0.23 0.15 0.00 -0.01 0.00 + 14 1 0.00 0.00 0.05 0.00 0.00 0.02 0.69 -0.61 0.00 + 19 20 21 + A A A + Frequencies -- 1221.9779 1309.0936 1439.5764 + Red. masses -- 4.2371 1.8949 1.7671 + Frc consts -- 3.7278 1.9133 2.1576 + IR Inten -- 8.3122 4.3302 6.0706 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.09 -0.09 0.00 0.03 0.00 0.00 0.02 -0.04 0.00 + 2 6 0.14 0.23 0.00 0.04 0.07 0.00 -0.01 0.15 0.00 + 3 6 -0.13 0.32 0.00 0.14 0.02 0.00 -0.05 -0.15 0.00 + 4 8 0.03 -0.06 0.00 -0.11 0.03 0.00 0.00 -0.01 0.00 + 5 6 -0.18 -0.06 0.00 0.10 -0.14 0.00 0.04 0.05 0.00 + 6 6 -0.05 -0.12 0.00 -0.01 -0.02 0.00 0.10 0.04 0.00 + 7 1 -0.13 -0.02 0.06 -0.05 -0.03 0.02 -0.35 -0.28 0.24 + 8 1 -0.40 -0.24 0.00 -0.10 -0.06 0.00 -0.56 -0.19 0.00 + 9 1 -0.13 -0.02 -0.06 -0.05 -0.03 -0.02 -0.35 -0.28 -0.24 + 10 6 0.06 -0.15 0.00 -0.06 -0.01 0.00 0.00 0.05 0.00 + 11 1 0.15 0.04 0.08 -0.07 0.17 0.03 -0.04 -0.14 -0.06 + 12 1 0.54 -0.28 0.00 0.00 -0.02 0.00 -0.01 0.04 0.00 + 13 1 0.15 0.04 -0.08 -0.07 0.17 -0.03 -0.04 -0.14 0.06 + 14 1 -0.05 -0.14 0.00 -0.83 0.38 0.00 0.08 0.05 0.00 + 22 23 24 + A A A + Frequencies -- 1462.9116 1466.7497 1512.5548 + Red. masses -- 1.4608 1.7920 1.9236 + Frc consts -- 1.8420 2.2714 2.5929 + IR Inten -- 10.0496 15.2500 6.0794 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.04 -0.03 0.00 0.09 -0.06 0.00 -0.10 0.02 0.00 + 2 6 -0.02 0.10 0.00 -0.08 0.13 0.00 0.19 0.10 0.00 + 3 6 -0.04 -0.05 0.00 -0.05 -0.09 0.00 0.01 -0.10 0.00 + 4 8 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 + 5 6 0.00 0.03 0.00 0.06 0.03 0.00 -0.02 0.01 0.00 + 6 6 -0.03 -0.06 0.00 -0.05 -0.10 0.00 -0.10 -0.02 0.00 + 7 1 0.03 0.21 0.01 0.10 0.42 -0.01 0.41 -0.17 -0.38 + 8 1 0.17 0.01 0.00 0.39 0.06 0.00 -0.19 -0.06 0.00 + 9 1 0.03 0.21 -0.01 0.10 0.42 0.01 0.41 -0.17 0.38 + 10 6 0.12 -0.06 0.00 -0.06 0.07 0.00 0.00 0.05 0.00 + 11 1 -0.35 0.32 -0.23 0.17 -0.32 0.07 -0.18 -0.18 -0.17 + 12 1 -0.52 0.12 0.00 0.34 -0.05 0.00 0.13 0.01 0.00 + 13 1 -0.35 0.32 0.23 0.17 -0.32 -0.07 -0.18 -0.18 0.17 + 14 1 0.05 0.01 0.00 -0.04 0.11 0.00 0.05 -0.03 0.00 + 25 26 27 + A A A + Frequencies -- 1521.9150 1529.0751 1542.6895 + Red. masses -- 1.0454 1.0435 1.4948 + Frc consts -- 1.4266 1.4375 2.0960 + IR Inten -- 1.1647 16.1166 13.7731 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 + 2 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.12 0.07 0.00 + 3 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.05 -0.10 0.00 + 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.00 + 6 6 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.03 -0.04 0.00 + 7 1 0.00 0.41 0.04 0.00 0.26 0.03 -0.12 0.08 0.09 + 8 1 0.00 0.00 0.61 0.00 0.00 0.39 0.13 0.01 0.00 + 9 1 0.00 -0.41 0.04 0.00 -0.26 0.03 -0.12 0.08 -0.09 + 10 6 0.00 0.00 0.03 0.00 0.00 -0.05 -0.05 -0.01 0.00 + 11 1 0.01 -0.26 -0.03 -0.02 0.41 0.04 0.41 0.24 0.36 + 12 1 0.00 0.00 -0.38 0.00 0.00 0.61 -0.38 0.10 0.00 + 13 1 -0.01 0.26 -0.03 0.02 -0.41 0.04 0.41 0.24 -0.36 + 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.12 -0.10 0.00 + 28 29 30 + A A A + Frequencies -- 1549.3029 1677.9089 3064.1450 + Red. masses -- 1.3640 5.9981 1.0368 + Frc consts -- 1.9290 9.9494 5.7357 + IR Inten -- 1.9523 8.5049 22.5697 + Atom AN X Y Z X Y Z X Y Z + 1 7 -0.07 0.03 0.00 0.11 -0.04 0.00 0.00 0.00 0.00 + 2 6 0.12 -0.03 0.00 -0.24 0.12 0.00 0.00 0.00 0.00 + 3 6 0.06 0.00 0.00 0.47 -0.05 0.00 0.00 0.00 0.00 + 4 8 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 + 5 6 -0.05 -0.02 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 -0.04 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 + 7 1 -0.37 0.18 0.29 0.17 0.00 -0.09 0.01 -0.01 0.02 + 8 1 0.35 0.08 0.00 -0.24 -0.10 0.00 -0.01 0.02 0.00 + 9 1 -0.37 0.18 -0.29 0.17 0.00 0.09 0.01 -0.01 -0.02 + 10 6 0.00 0.04 0.00 -0.09 0.04 0.00 0.05 -0.02 0.00 + 11 1 -0.25 -0.17 -0.21 -0.21 0.01 -0.09 -0.34 -0.11 0.51 + 12 1 0.24 -0.04 0.00 0.20 -0.04 0.00 0.13 0.45 0.00 + 13 1 -0.25 -0.17 0.21 -0.21 0.01 0.09 -0.34 -0.11 -0.51 + 14 1 0.02 -0.06 0.00 0.26 -0.44 0.00 0.00 0.00 0.00 + 31 32 33 + A A A + Frequencies -- 3071.1183 3128.3865 3137.5163 + Red. masses -- 1.0371 1.1026 1.1023 + Frc consts -- 5.7629 6.3578 6.3934 + IR Inten -- 15.3520 18.4844 12.2103 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.09 + 7 1 0.35 -0.10 0.52 -0.02 0.00 -0.03 -0.41 0.11 -0.56 + 8 1 -0.14 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.02 + 9 1 0.35 -0.10 -0.52 0.02 0.00 -0.03 0.41 -0.11 -0.56 + 10 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 + 11 1 0.01 0.00 -0.02 0.40 0.12 -0.56 -0.02 -0.01 0.03 + 12 1 -0.01 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 + 13 1 0.01 0.00 0.02 -0.40 -0.12 -0.56 0.02 0.01 0.03 + 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 34 35 36 + A A A + Frequencies -- 3156.2134 3178.5675 3300.4126 + Red. masses -- 1.1022 1.1022 1.0993 + Frc consts -- 6.4694 6.5613 7.0550 + IR Inten -- 15.5962 6.4585 0.8139 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 + 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.08 0.00 + 6 6 0.00 0.00 0.00 0.05 -0.08 0.00 0.00 0.00 0.00 + 7 1 0.00 0.00 0.00 -0.16 0.04 -0.25 0.00 0.00 0.00 + 8 1 0.00 -0.01 0.00 -0.28 0.86 0.00 0.00 0.00 0.00 + 9 1 0.00 0.00 0.00 -0.16 0.03 0.25 0.00 0.00 0.00 + 10 6 0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 11 1 -0.17 -0.04 0.27 0.00 0.00 0.00 0.00 0.00 0.00 + 12 1 -0.24 -0.85 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 + 13 1 -0.17 -0.04 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 + 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.87 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 7 and mass 14.00307 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 8 and mass 15.99491 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 6 and mass 12.00000 + Atom 11 has atomic number 1 and mass 1.00783 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Molecular mass: 97.05276 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 492.96120 561.318631031.82975 + X 0.99041 0.13819 0.00000 + Y -0.13819 0.99041 0.00000 + Z 0.00000 0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.17570 0.15430 0.08394 + Rotational constants (GHZ): 3.66102 3.21518 1.74907 + Zero-point vibrational energy 301162.3 (Joules/Mol) + 71.97951 (Kcal/Mol) + Warning -- explicit consideration of 7 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 160.31 186.02 315.44 353.14 418.57 + (Kelvin) 584.43 873.41 898.47 950.49 1030.56 + 1174.76 1301.57 1350.31 1481.01 1510.18 + 1548.54 1575.61 1668.01 1758.15 1883.49 + 2071.23 2104.80 2110.32 2176.23 2189.69 + 2200.00 2219.58 2229.10 2414.13 4408.62 + 4418.65 4501.04 4514.18 4541.08 4573.24 + 4748.55 + + Zero-point correction= 0.114707 (Hartree/Particle) + Thermal correction to Energy= 0.121607 + Thermal correction to Enthalpy= 0.122552 + Thermal correction to Gibbs Free Energy= 0.083799 + Sum of electronic and zero-point Energies= -324.217649 + Sum of electronic and thermal Energies= -324.210748 + Sum of electronic and thermal Enthalpies= -324.209804 + Sum of electronic and thermal Free Energies= -324.248556 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 76.310 24.288 81.561 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 39.629 + Rotational 0.889 2.981 27.148 + Vibrational 74.532 18.326 14.784 + Vibration 1 0.607 1.940 3.244 + Vibration 2 0.612 1.924 2.957 + Vibration 3 0.647 1.812 1.965 + Vibration 4 0.660 1.770 1.763 + Vibration 5 0.687 1.691 1.469 + Vibration 6 0.771 1.457 0.940 + Vibration 7 0.966 1.017 0.438 + Q Log10(Q) Ln(Q) + Total Bot 0.285224D-38 -38.544814 -88.752715 + Total V=0 0.164616D+15 14.216472 32.734637 + Vib (Bot) 0.396787D-51 -51.401443 -118.356197 + Vib (Bot) 1 0.183763D+01 0.264257 0.608474 + Vib (Bot) 2 0.157710D+01 0.197858 0.455585 + Vib (Bot) 3 0.902494D+00 -0.044556 -0.102594 + Vib (Bot) 4 0.796873D+00 -0.098611 -0.227060 + Vib (Bot) 5 0.657014D+00 -0.182425 -0.420050 + Vib (Bot) 6 0.436793D+00 -0.359724 -0.828295 + Vib (Bot) 7 0.244191D+00 -0.612270 -1.409803 + Vib (V=0) 0.229004D+02 1.359844 3.131156 + Vib (V=0) 1 0.240443D+01 0.381013 0.877314 + Vib (V=0) 2 0.215446D+01 0.333338 0.767539 + Vib (V=0) 3 0.153174D+01 0.185186 0.426407 + Vib (V=0) 4 0.144075D+01 0.158588 0.365162 + Vib (V=0) 5 0.132563D+01 0.122423 0.281889 + Vib (V=0) 6 0.116392D+01 0.065923 0.151793 + Vib (V=0) 7 0.105644D+01 0.023846 0.054908 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.375809D+08 7.574967 17.442006 + Rotational 0.191276D+06 5.281662 12.161475 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000014367 -0.000064528 0.000000789 + 2 6 -0.000030912 0.000008331 -0.000001405 + 3 6 -0.000002892 0.000020898 0.000002355 + 4 8 0.000003567 0.000030886 -0.000000876 + 5 6 0.000010728 0.000011177 0.000000681 + 6 6 0.000004069 -0.000001271 -0.000000012 + 7 1 -0.000000313 0.000001687 0.000000429 + 8 1 0.000000764 -0.000000156 0.000000165 + 9 1 0.000000310 -0.000000894 0.000000867 + 10 6 0.000001209 -0.000007458 -0.000000871 + 11 1 -0.000001782 0.000000315 0.000000162 + 12 1 0.000001048 0.000000100 -0.000000240 + 13 1 -0.000000122 0.000000269 -0.000000450 + 14 1 -0.000000040 0.000000642 -0.000001594 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000064528 RMS 0.000013043 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000038887 RMS 0.000011911 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- 0.00086 0.00126 0.01058 0.01616 0.02618 + Eigenvalues --- 0.05481 0.06020 0.06107 0.06114 0.06206 + Eigenvalues --- 0.11227 0.12470 0.12996 0.13166 0.15224 + Eigenvalues --- 0.15432 0.16859 0.17164 0.18641 0.21993 + Eigenvalues --- 0.29952 0.31911 0.33552 0.33976 0.34202 + Eigenvalues --- 0.34455 0.34790 0.35160 0.35586 0.37000 + Eigenvalues --- 0.38207 0.43573 0.52804 0.55338 1.88878 + Eigenvalues --- 9.071721000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.00000 + Angle between quadratic step and forces= 72.14 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00018783 RMS(Int)= 0.00000002 + Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.49057 0.00002 0.00000 0.00006 0.00006 2.49063 + R2 2.65057 -0.00003 0.00000 -0.00020 -0.00020 2.65036 + R3 2.70417 -0.00003 0.00000 -0.00003 -0.00003 2.70414 + R4 2.82602 0.00000 0.00000 -0.00001 -0.00001 2.82600 + R5 2.57098 0.00000 0.00000 0.00002 0.00002 2.57100 + R6 2.82731 0.00000 0.00000 0.00000 0.00000 2.82731 + R7 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 + R8 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 + R9 2.06275 0.00000 0.00000 0.00000 0.00000 2.06276 + R10 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 + R11 2.06970 0.00000 0.00000 0.00000 0.00000 2.06971 + R12 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 + R13 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 + A1 1.84178 0.00002 0.00000 0.00008 0.00008 1.84186 + A2 1.95726 -0.00004 0.00000 -0.00007 -0.00007 1.95719 + A3 2.10170 0.00002 0.00000 -0.00002 -0.00002 2.10169 + A4 2.22423 0.00002 0.00000 0.00009 0.00009 2.22431 + A5 1.79563 -0.00004 0.00000 -0.00001 -0.00001 1.79562 + A6 2.22398 0.00003 0.00000 0.00014 0.00014 2.22411 + A7 2.26358 0.00001 0.00000 -0.00013 -0.00013 2.26345 + A8 2.32608 0.00000 0.00000 -0.00001 -0.00001 2.32607 + A9 1.93341 0.00000 0.00000 0.00002 0.00002 1.93343 + A10 1.92058 0.00000 0.00000 -0.00001 -0.00001 1.92057 + A11 1.93343 0.00000 0.00000 0.00000 0.00000 1.93343 + A12 1.89860 0.00000 0.00000 -0.00001 -0.00001 1.89859 + A13 1.87818 0.00000 0.00000 -0.00001 -0.00001 1.87817 + A14 1.89858 0.00000 0.00000 0.00001 0.00001 1.89859 + A15 1.94183 0.00000 0.00000 0.00002 0.00002 1.94186 + A16 1.93711 0.00000 0.00000 -0.00004 -0.00004 1.93708 + A17 1.94185 0.00000 0.00000 0.00001 0.00001 1.94186 + A18 1.88319 0.00000 0.00000 0.00000 0.00000 1.88319 + A19 1.87392 0.00000 0.00000 0.00000 0.00000 1.87391 + A20 1.88319 0.00000 0.00000 0.00000 0.00000 1.88319 + D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 + D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 + D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 + D4 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 + D5 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 + D6 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 + D7 -2.10039 0.00000 0.00000 0.00028 0.00028 -2.10011 + D8 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 + D9 2.09984 0.00000 0.00000 0.00027 0.00027 2.10011 + D10 1.04124 0.00000 0.00000 0.00024 0.00024 1.04148 + D11 3.14136 0.00000 0.00000 0.00023 0.00023 3.14159 + D12 -1.04172 0.00000 0.00000 0.00024 0.00024 -1.04148 + D13 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 + D14 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 + D15 1.04444 0.00000 0.00000 -0.00008 -0.00008 1.04436 + D16 -3.14151 0.00000 0.00000 -0.00009 -0.00009 -3.14159 + D17 -1.04426 0.00000 0.00000 -0.00010 -0.00010 -1.04436 + D18 -2.09719 0.00000 0.00000 -0.00004 -0.00004 -2.09724 + D19 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 + D20 2.09730 0.00000 0.00000 -0.00006 -0.00006 2.09724 + Item Value Threshold Converged? + Maximum Force 0.000039 0.000450 YES + RMS Force 0.000012 0.000300 YES + Maximum Displacement 0.000567 0.001800 YES + RMS Displacement 0.000188 0.001200 YES + Predicted change in Energy=-9.750321D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.318 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.4026 -DE/DX = 0.0 ! + ! R3 R(2,3) 1.431 -DE/DX = 0.0 ! + ! R4 R(2,6) 1.4955 -DE/DX = 0.0 ! + ! R5 R(3,5) 1.3605 -DE/DX = 0.0 ! + ! R6 R(3,10) 1.4961 -DE/DX = 0.0 ! + ! R7 R(5,14) 1.0803 -DE/DX = 0.0 ! + ! R8 R(6,7) 1.0948 -DE/DX = 0.0 ! + ! R9 R(6,8) 1.0916 -DE/DX = 0.0 ! + ! R10 R(6,9) 1.0948 -DE/DX = 0.0 ! + ! R11 R(10,11) 1.0952 -DE/DX = 0.0 ! + ! R12 R(10,12) 1.093 -DE/DX = 0.0 ! + ! R13 R(10,13) 1.0952 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 105.5264 -DE/DX = 0.0 ! + ! A2 A(1,2,3) 112.1426 -DE/DX = 0.0 ! + ! A3 A(1,2,6) 120.4187 -DE/DX = 0.0 ! + ! A4 A(3,2,6) 127.4387 -DE/DX = 0.0 ! + ! A5 A(2,3,5) 102.8819 -DE/DX = 0.0 ! + ! A6 A(2,3,10) 127.4246 -DE/DX = 0.0 ! + ! A7 A(5,3,10) 129.6936 -DE/DX = 0.0 ! + ! A8 A(3,5,14) 133.2746 -DE/DX = 0.0 ! + ! A9 A(2,6,7) 110.7761 -DE/DX = 0.0 ! + ! A10 A(2,6,8) 110.0413 -DE/DX = 0.0 ! + ! A11 A(2,6,9) 110.7775 -DE/DX = 0.0 ! + ! A12 A(7,6,8) 108.7817 -DE/DX = 0.0 ! + ! A13 A(7,6,9) 107.6117 -DE/DX = 0.0 ! + ! A14 A(8,6,9) 108.7806 -DE/DX = 0.0 ! + ! A15 A(3,10,11) 111.2589 -DE/DX = 0.0 ! + ! A16 A(3,10,12) 110.9884 -DE/DX = 0.0 ! + ! A17 A(3,10,13) 111.2595 -DE/DX = 0.0 ! + ! A18 A(11,10,12) 107.8987 -DE/DX = 0.0 ! + ! A19 A(11,10,13) 107.3675 -DE/DX = 0.0 ! + ! A20 A(12,10,13) 107.8986 -DE/DX = 0.0 ! + ! D1 D(4,1,2,3) -0.0004 -DE/DX = 0.0 ! + ! D2 D(4,1,2,6) 180.0014 -DE/DX = 0.0 ! + ! D3 D(1,2,3,5) 0.0005 -DE/DX = 0.0 ! + ! D4 D(1,2,3,10) 179.9989 -DE/DX = 0.0 ! + ! D5 D(6,2,3,5) -180.0014 -DE/DX = 0.0 ! + ! D6 D(6,2,3,10) -0.003 -DE/DX = 0.0 ! + ! D7 D(1,2,6,7) -120.3434 -DE/DX = 0.0 ! + ! D8 D(1,2,6,8) -0.0155 -DE/DX = 0.0 ! + ! D9 D(1,2,6,9) 120.3119 -DE/DX = 0.0 ! + ! D10 D(3,2,6,7) 59.6587 -DE/DX = 0.0 ! + ! D11 D(3,2,6,8) 179.9866 -DE/DX = 0.0 ! + ! D12 D(3,2,6,9) -59.686 -DE/DX = 0.0 ! + ! D13 D(2,3,5,14) 179.9965 -DE/DX = 0.0 ! + ! D14 D(10,3,5,14) -0.0019 -DE/DX = 0.0 ! + ! D15 D(2,3,10,11) 59.8418 -DE/DX = 0.0 ! + ! D16 D(2,3,10,12) -179.995 -DE/DX = 0.0 ! + ! D17 D(2,3,10,13) -59.8315 -DE/DX = 0.0 ! + ! D18 D(5,3,10,11) -120.1602 -DE/DX = 0.0 ! + ! D19 D(5,3,10,12) 0.003 -DE/DX = 0.0 ! + ! 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09 at Tue Mar 17 09:17:11 2015. diff --git a/gaussian/Ph-CC-Ph-CNO-a-yyy-1-b2opt631s.log b/gaussian/Ph-CC-Ph-CNO-a-yyy-1-b2opt631s.log new file mode 100644 index 0000000..6b67cc0 --- /dev/null +++ b/gaussian/Ph-CC-Ph-CNO-a-yyy-1-b2opt631s.log @@ -0,0 +1,6419 @@ + Entering Gaussian System, Link 0=g09 + Input=Ph-CC-Ph-CNO-a-yyy-1-b2opt631s.gjf + Output=Ph-CC-Ph-CNO-a-yyy-1-b2opt631s.log + Initial command: + /opt/g09/l1.exe /scratch/g09/Gau-12559.inp -scrdir=/scratch/g09/ + Entering Link 1 = /opt/g09/l1.exe PID= 12561. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 20-Mar-2015 + ****************************************** + %mem=5000MB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ------------------------------------------- + # opt=(calcfc,ts) 6-31g(d) rb2plypd=fc freq + ------------------------------------------- + 1/5=1,10=4,18=20,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/10=1,12=2,25=1,44=2/1,2,3,16; + 1/5=1,10=4,18=20/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,74=-49,116=1/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 8/6=4,10=2/1; + 9/15=2,16=-3/6; + 10/5=1/2; + 7/12=2/1,2,3,16; + 1/5=1,18=20/3(-8); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2/1; + 99//99; + --- + xxx + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.77443 -1.67069 0.01486 + C -0.36812 -2.17465 -0.04749 + C -1.92834 -1.09203 -0.10774 + C 1.95568 -0.90045 0.07123 + C 2.679 -0.61193 -1.1083 + C 2.43378 -0.40982 1.3068 + C 3.84048 0.15163 -1.04724 + H 2.31772 -0.99569 -2.05687 + C 3.59775 0.35044 1.35301 + H 1.87809 -0.62912 2.21214 + C 4.30475 0.6353 0.18017 + H 4.38804 0.36889 -1.95887 + H 3.9554 0.72531 2.30672 + H -0.89044 -3.13257 -0.04066 + H 5.21188 1.22937 0.22267 + C -1.8805 0.35903 -0.10988 + C -2.92318 1.09904 0.47972 + C -0.79708 1.03509 -0.69019 + C -2.87663 2.48957 0.48136 + H -3.75726 0.57135 0.93014 + C -0.75572 2.42905 -0.67547 + H -0.00013 0.47271 -1.1577 + C -1.79089 3.1603 -0.09117 + H -3.68567 3.05169 0.9369 + H 0.08734 2.94211 -1.12692 + H -1.75493 4.24492 -0.08166 + N -2.88702 -1.88812 -0.0507 + O -3.14167 -3.09143 0.01387 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.2503 calculate D2E/DX2 analytically ! + ! R2 R(1,4) 1.4113 calculate D2E/DX2 analytically ! + ! R3 R(2,3) 1.9 calculate D2E/DX2 analytically ! + ! R4 R(2,14) 1.0911 calculate D2E/DX2 analytically ! + ! R5 R(3,14) 2.2903 calculate D2E/DX2 analytically ! + ! R6 R(3,16) 1.4518 calculate D2E/DX2 analytically ! + ! R7 R(3,27) 1.2474 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.4134 calculate D2E/DX2 analytically ! + ! R9 R(4,6) 1.4128 calculate D2E/DX2 analytically ! + ! R10 R(5,7) 1.3913 calculate D2E/DX2 analytically ! + ! R11 R(5,8) 1.0852 calculate D2E/DX2 analytically ! + ! R12 R(6,9) 1.391 calculate D2E/DX2 analytically ! + ! R13 R(6,10) 1.0847 calculate D2E/DX2 analytically ! + ! R14 R(7,11) 1.3986 calculate D2E/DX2 analytically ! + ! R15 R(7,12) 1.0854 calculate D2E/DX2 analytically ! + ! R16 R(9,11) 1.3988 calculate D2E/DX2 analytically ! + ! R17 R(9,13) 1.0854 calculate D2E/DX2 analytically ! + ! R18 R(11,15) 1.0852 calculate D2E/DX2 analytically ! + ! R19 R(14,27) 2.3527 calculate D2E/DX2 analytically ! + ! R20 R(14,28) 2.2523 calculate D2E/DX2 analytically ! + ! R21 R(16,17) 1.408 calculate D2E/DX2 analytically ! + ! R22 R(16,18) 1.4027 calculate D2E/DX2 analytically ! + ! R23 R(17,19) 1.3913 calculate D2E/DX2 analytically ! + ! R24 R(17,20) 1.0849 calculate D2E/DX2 analytically ! + ! R25 R(18,21) 1.3947 calculate D2E/DX2 analytically ! + ! R26 R(18,22) 1.0817 calculate D2E/DX2 analytically ! + ! R27 R(19,23) 1.3988 calculate D2E/DX2 analytically ! + ! R28 R(19,24) 1.0854 calculate D2E/DX2 analytically ! + ! R29 R(21,23) 1.3956 calculate D2E/DX2 analytically ! + ! R30 R(21,25) 1.0853 calculate D2E/DX2 analytically ! + ! R31 R(23,26) 1.0853 calculate D2E/DX2 analytically ! + ! R32 R(27,28) 1.2316 calculate D2E/DX2 analytically ! + ! A1 A(2,1,4) 170.6869 calculate D2E/DX2 analytically ! + ! A2 A(1,2,3) 121.4872 calculate D2E/DX2 analytically ! + ! A3 A(1,2,14) 142.2805 calculate D2E/DX2 analytically ! + ! A4 A(2,3,16) 122.8525 calculate D2E/DX2 analytically ! + ! A5 A(2,3,27) 105.4262 calculate D2E/DX2 analytically ! + ! A6 A(14,3,16) 151.1124 calculate D2E/DX2 analytically ! + ! A7 A(16,3,27) 131.5469 calculate D2E/DX2 analytically ! + ! A8 A(1,4,5) 120.4246 calculate D2E/DX2 analytically ! + ! A9 A(1,4,6) 120.5114 calculate D2E/DX2 analytically ! + ! A10 A(5,4,6) 119.0638 calculate D2E/DX2 analytically ! + ! A11 A(4,5,7) 120.1733 calculate D2E/DX2 analytically ! + ! A12 A(4,5,8) 119.1386 calculate D2E/DX2 analytically ! + ! A13 A(7,5,8) 120.6879 calculate D2E/DX2 analytically ! + ! A14 A(4,6,9) 120.1343 calculate D2E/DX2 analytically ! + ! A15 A(4,6,10) 119.1036 calculate D2E/DX2 analytically ! + ! A16 A(9,6,10) 120.761 calculate D2E/DX2 analytically ! + ! A17 A(5,7,11) 120.3592 calculate D2E/DX2 analytically ! + ! A18 A(5,7,12) 119.6126 calculate D2E/DX2 analytically ! + ! A19 A(11,7,12) 120.028 calculate D2E/DX2 analytically ! + ! A20 A(6,9,11) 120.4237 calculate D2E/DX2 analytically ! + ! A21 A(6,9,13) 119.5835 calculate D2E/DX2 analytically ! + ! A22 A(11,9,13) 119.9926 calculate D2E/DX2 analytically ! + ! A23 A(7,11,9) 119.8449 calculate D2E/DX2 analytically ! + ! A24 A(7,11,15) 120.0779 calculate D2E/DX2 analytically ! + ! A25 A(9,11,15) 120.0772 calculate D2E/DX2 analytically ! + ! A26 A(2,14,27) 86.6658 calculate D2E/DX2 analytically ! + ! A27 A(2,14,28) 117.5556 calculate D2E/DX2 analytically ! + ! A28 A(3,14,28) 62.0613 calculate D2E/DX2 analytically ! + ! A29 A(3,16,17) 120.0184 calculate D2E/DX2 analytically ! + ! A30 A(3,16,18) 120.5147 calculate D2E/DX2 analytically ! + ! A31 A(17,16,18) 119.4661 calculate D2E/DX2 analytically ! + ! A32 A(16,17,19) 120.0666 calculate D2E/DX2 analytically ! + ! A33 A(16,17,20) 119.1799 calculate D2E/DX2 analytically ! + ! A34 A(19,17,20) 120.7536 calculate D2E/DX2 analytically ! + ! A35 A(16,18,21) 120.0176 calculate D2E/DX2 analytically ! + ! A36 A(16,18,22) 119.8215 calculate D2E/DX2 analytically ! + ! A37 A(21,18,22) 120.1578 calculate D2E/DX2 analytically ! + ! A38 A(17,19,23) 120.3138 calculate D2E/DX2 analytically ! + ! A39 A(17,19,24) 119.5494 calculate D2E/DX2 analytically ! + ! A40 A(23,19,24) 120.1352 calculate D2E/DX2 analytically ! + ! A41 A(18,21,23) 120.406 calculate D2E/DX2 analytically ! + ! A42 A(18,21,25) 119.4173 calculate D2E/DX2 analytically ! + ! A43 A(23,21,25) 120.1761 calculate D2E/DX2 analytically ! + ! A44 A(19,23,21) 119.7273 calculate D2E/DX2 analytically ! + ! A45 A(19,23,26) 120.0906 calculate D2E/DX2 analytically ! + ! A46 A(21,23,26) 120.182 calculate D2E/DX2 analytically ! + ! A47 A(3,27,28) 141.7019 calculate D2E/DX2 analytically ! + ! D1 D(4,1,2,3) -2.9072 calculate D2E/DX2 analytically ! + ! D2 D(4,1,2,14) -178.9979 calculate D2E/DX2 analytically ! + ! D3 D(2,1,4,5) -93.5239 calculate D2E/DX2 analytically ! + ! D4 D(2,1,4,6) 86.6353 calculate D2E/DX2 analytically ! + ! D5 D(1,2,3,16) 1.166 calculate D2E/DX2 analytically ! + ! D6 D(1,2,3,27) -174.538 calculate D2E/DX2 analytically ! + ! D7 D(1,2,14,27) 175.0827 calculate D2E/DX2 analytically ! + ! D8 D(1,2,14,28) 173.4813 calculate D2E/DX2 analytically ! + ! D9 D(16,3,14,28) 174.6686 calculate D2E/DX2 analytically ! + ! D10 D(2,3,16,17) -148.9131 calculate D2E/DX2 analytically ! + ! D11 D(2,3,16,18) 30.752 calculate D2E/DX2 analytically ! + ! D12 D(14,3,16,17) -147.6989 calculate D2E/DX2 analytically ! + ! D13 D(14,3,16,18) 31.9661 calculate D2E/DX2 analytically ! + ! D14 D(27,3,16,17) 25.5501 calculate D2E/DX2 analytically ! + ! D15 D(27,3,16,18) -154.7848 calculate D2E/DX2 analytically ! + ! D16 D(2,3,27,28) -1.0808 calculate D2E/DX2 analytically ! + ! D17 D(16,3,27,28) -176.2575 calculate D2E/DX2 analytically ! + ! D18 D(1,4,5,7) 179.7872 calculate D2E/DX2 analytically ! + ! D19 D(1,4,5,8) -0.3876 calculate D2E/DX2 analytically ! + ! D20 D(6,4,5,7) -0.3697 calculate D2E/DX2 analytically ! + ! D21 D(6,4,5,8) 179.4555 calculate D2E/DX2 analytically ! + ! D22 D(1,4,6,9) -179.8949 calculate D2E/DX2 analytically ! + ! D23 D(1,4,6,10) -0.2817 calculate D2E/DX2 analytically ! + ! D24 D(5,4,6,9) 0.2622 calculate D2E/DX2 analytically ! + ! D25 D(5,4,6,10) 179.8754 calculate D2E/DX2 analytically ! + ! D26 D(4,5,7,11) 0.2489 calculate D2E/DX2 analytically ! + ! D27 D(4,5,7,12) -179.9127 calculate D2E/DX2 analytically ! + ! D28 D(8,5,7,11) -179.5736 calculate D2E/DX2 analytically ! + ! D29 D(8,5,7,12) 0.2649 calculate D2E/DX2 analytically ! + ! D30 D(4,6,9,11) -0.0333 calculate D2E/DX2 analytically ! + ! D31 D(4,6,9,13) 179.8208 calculate D2E/DX2 analytically ! + ! D32 D(10,6,9,11) -179.64 calculate D2E/DX2 analytically ! + ! D33 D(10,6,9,13) 0.2141 calculate D2E/DX2 analytically ! + ! D34 D(5,7,11,9) -0.0161 calculate D2E/DX2 analytically ! + ! D35 D(5,7,11,15) 179.9233 calculate D2E/DX2 analytically ! + ! D36 D(12,7,11,9) -179.8539 calculate D2E/DX2 analytically ! + ! D37 D(12,7,11,15) 0.0855 calculate D2E/DX2 analytically ! + ! D38 D(6,9,11,7) -0.0923 calculate D2E/DX2 analytically ! + ! D39 D(6,9,11,15) 179.9683 calculate D2E/DX2 analytically ! + ! D40 D(13,9,11,7) -179.9458 calculate D2E/DX2 analytically ! + ! D41 D(13,9,11,15) 0.1148 calculate D2E/DX2 analytically ! + ! D42 D(3,16,17,19) 179.8305 calculate D2E/DX2 analytically ! + ! D43 D(3,16,17,20) -0.1289 calculate D2E/DX2 analytically ! + ! D44 D(18,16,17,19) 0.162 calculate D2E/DX2 analytically ! + ! D45 D(18,16,17,20) -179.7975 calculate D2E/DX2 analytically ! + ! D46 D(3,16,18,21) -179.4059 calculate D2E/DX2 analytically ! + ! D47 D(3,16,18,22) 1.239 calculate D2E/DX2 analytically ! + ! D48 D(17,16,18,21) 0.261 calculate D2E/DX2 analytically ! + ! D49 D(17,16,18,22) -179.0941 calculate D2E/DX2 analytically ! + ! D50 D(16,17,19,23) -0.5448 calculate D2E/DX2 analytically ! + ! D51 D(16,17,19,24) 179.9095 calculate D2E/DX2 analytically ! + ! D52 D(20,17,19,23) 179.414 calculate D2E/DX2 analytically ! + ! D53 D(20,17,19,24) -0.1316 calculate D2E/DX2 analytically ! + ! D54 D(16,18,21,23) -0.304 calculate D2E/DX2 analytically ! + ! D55 D(16,18,21,25) 179.9751 calculate D2E/DX2 analytically ! + ! D56 D(22,18,21,23) 179.0488 calculate D2E/DX2 analytically ! + ! D57 D(22,18,21,25) -0.672 calculate D2E/DX2 analytically ! + ! D58 D(17,19,23,21) 0.5026 calculate D2E/DX2 analytically ! + ! D59 D(17,19,23,26) -179.5675 calculate D2E/DX2 analytically ! + ! D60 D(24,19,23,21) -179.9544 calculate D2E/DX2 analytically ! + ! D61 D(24,19,23,26) -0.0245 calculate D2E/DX2 analytically ! + ! D62 D(18,21,23,19) -0.0766 calculate D2E/DX2 analytically ! + ! D63 D(18,21,23,26) 179.9935 calculate D2E/DX2 analytically ! + ! D64 D(25,21,23,19) 179.6421 calculate D2E/DX2 analytically ! + ! D65 D(25,21,23,26) -0.2878 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 154 maximum allowed number of steps= 168. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.774427 -1.670688 0.014861 + 2 6 0 -0.368115 -2.174646 -0.047491 + 3 6 0 -1.928341 -1.092027 -0.107740 + 4 6 0 1.955677 -0.900445 0.071231 + 5 6 0 2.678995 -0.611934 -1.108296 + 6 6 0 2.433775 -0.409815 1.306803 + 7 6 0 3.840482 0.151629 -1.047241 + 8 1 0 2.317717 -0.995686 -2.056868 + 9 6 0 3.597754 0.350435 1.353012 + 10 1 0 1.878093 -0.629115 2.212138 + 11 6 0 4.304745 0.635300 0.180171 + 12 1 0 4.388044 0.368891 -1.958874 + 13 1 0 3.955396 0.725310 2.306719 + 14 1 0 -0.890438 -3.132569 -0.040657 + 15 1 0 5.211880 1.229371 0.222665 + 16 6 0 -1.880502 0.359032 -0.109875 + 17 6 0 -2.923177 1.099040 0.479722 + 18 6 0 -0.797082 1.035091 -0.690192 + 19 6 0 -2.876633 2.489568 0.481359 + 20 1 0 -3.757257 0.571354 0.930143 + 21 6 0 -0.755717 2.429050 -0.675470 + 22 1 0 -0.000133 0.472707 -1.157700 + 23 6 0 -1.790889 3.160296 -0.091173 + 24 1 0 -3.685667 3.051689 0.936900 + 25 1 0 0.087343 2.942108 -1.126923 + 26 1 0 -1.754927 4.244917 -0.081657 + 27 7 0 -2.887015 -1.888123 -0.050700 + 28 8 0 -3.141667 -3.091428 0.013865 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.250305 0.000000 + 3 C 2.766737 1.900000 0.000000 + 4 C 1.411313 2.652865 3.892856 0.000000 + 5 C 2.451494 3.585004 4.739108 1.413404 0.000000 + 6 C 2.452010 3.577615 4.636205 1.412775 2.435916 + 7 C 3.721504 4.911552 5.975672 2.431117 1.391333 + 8 H 2.670100 3.555452 4.673049 2.160775 1.085162 + 9 C 3.721124 4.905666 5.895101 2.429831 2.797912 + 10 H 2.670389 3.541192 4.481636 2.159426 3.415702 + 11 C 4.219959 5.457403 6.474404 2.808648 2.420496 + 12 H 4.594969 5.722239 6.742232 3.413056 2.146241 + 13 H 4.594778 5.713563 6.614430 3.411651 3.883265 + 14 H 2.216293 1.091093 2.290318 3.618738 4.498256 + 15 H 5.305140 6.541916 7.515372 3.893829 3.402553 + 16 C 3.344244 2.951395 1.451849 4.041702 4.767456 + 17 C 4.643249 4.186086 2.477011 5.288480 6.069066 + 18 C 3.207488 3.301437 2.478634 3.450181 3.869188 + 19 C 5.554781 5.322334 3.751549 5.917061 6.558302 + 20 H 5.138157 4.470187 2.681226 5.961672 6.854250 + 21 C 4.430096 4.662468 3.754377 4.358297 4.607838 + 22 H 2.563003 2.894210 2.696070 2.687194 2.890781 + 23 C 5.470877 5.521576 4.254576 5.527454 5.936676 + 24 H 6.560750 6.268154 4.620590 6.942154 7.623246 + 25 H 4.801421 5.249170 4.623414 4.437506 4.398661 + 26 H 6.434387 6.567740 5.339824 6.345605 6.656024 + 27 N 3.668478 2.535146 1.247429 4.943889 5.807550 + 28 O 4.165849 2.921788 2.341912 5.548569 6.425515 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.799208 0.000000 + 8 H 3.416284 2.157427 0.000000 + 9 C 1.391029 2.420672 3.883017 0.000000 + 10 H 1.084669 3.883823 4.307210 2.157510 0.000000 + 11 C 2.421176 1.398577 3.407747 1.398764 3.408266 + 12 H 3.884610 1.085404 2.481517 3.404921 4.969226 + 13 H 2.145617 3.404609 4.968371 1.085355 2.481653 + 14 H 4.503269 5.846432 4.350130 5.849572 4.359717 + 15 H 3.402962 2.157527 4.303874 2.157688 4.304197 + 16 C 4.605550 5.800977 4.821938 5.670221 4.527164 + 17 C 5.626512 6.998306 6.187822 6.621600 5.388875 + 18 C 4.063764 4.734447 3.961544 4.894693 4.283651 + 19 C 6.106408 7.274765 6.750620 6.874108 5.943837 + 20 H 6.279605 7.862052 6.948608 7.370469 5.902695 + 21 C 4.707592 5.142947 4.804485 5.233363 4.962621 + 22 H 3.574427 3.855595 2.887405 4.389011 4.012176 + 23 C 5.705069 6.455887 6.165775 6.246476 5.755546 + 24 H 7.040342 8.306027 7.834827 7.779341 6.791905 + 25 H 4.760688 4.677518 4.620129 5.018947 5.206702 + 26 H 6.414014 6.999711 6.924724 6.773216 6.497424 + 27 N 5.686740 7.100204 5.648928 7.002412 5.423264 + 28 O 6.320466 7.771343 6.203623 7.685020 6.007777 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.157180 0.000000 + 13 H 2.156931 4.302267 0.000000 + 14 H 6.421490 6.618319 6.623859 0.000000 + 15 H 1.085182 2.485607 2.485178 7.505608 0.000000 + 16 C 6.198204 6.535561 6.327068 3.629917 7.153318 + 17 C 7.248975 7.741694 7.126876 4.723276 8.140161 + 18 C 5.190954 5.379490 5.627032 4.219005 6.081010 + 19 C 7.423019 7.951575 7.288427 5.985474 8.190181 + 20 H 8.097063 8.644845 7.836050 4.783320 9.021027 + 21 C 5.436721 5.687676 5.830160 5.599352 6.152893 + 22 H 4.510910 4.461923 5.264239 3.877943 5.444541 + 23 C 6.603483 7.032742 6.685719 6.357162 7.270883 + 24 H 8.382020 8.987086 8.103967 6.856673 9.110286 + 25 H 4.981600 5.080317 5.627248 6.248018 5.569177 + 26 H 7.058152 7.502241 7.120377 7.428077 7.597534 + 27 N 7.625115 7.852498 7.694546 2.352672 8.682488 + 28 O 8.328578 8.518336 8.378125 2.252265 9.407159 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.407980 0.000000 + 18 C 1.402720 2.427564 0.000000 + 19 C 2.425081 1.391308 2.795097 0.000000 + 20 H 2.156137 1.084906 3.406343 2.157881 0.000000 + 21 C 2.422811 2.793077 1.394650 2.416651 3.877921 + 22 H 2.155608 3.408464 1.081650 3.876660 4.299395 + 23 C 2.802759 2.420077 2.421358 1.398753 3.407684 + 24 H 3.406576 2.145516 3.880466 1.085373 2.481377 + 25 H 3.402805 3.878329 2.147011 3.402428 4.963159 + 26 H 3.888016 3.402425 3.404521 2.157884 4.304431 + 27 N 2.462981 3.034106 3.649925 4.409918 2.787185 + 28 O 3.675802 4.221941 4.798014 5.606809 3.825505 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.151913 0.000000 + 23 C 1.395602 3.401091 0.000000 + 24 H 3.401768 4.962022 2.158452 0.000000 + 25 H 1.085260 2.471142 2.155954 4.301974 0.000000 + 26 H 2.156017 4.297294 1.085259 2.487772 2.486735 + 27 N 4.854972 3.890123 5.166204 5.100484 5.773750 + 28 O 6.053397 4.893348 6.396850 6.235849 6.937684 + 26 27 28 + 26 H 0.000000 + 27 N 6.236727 0.000000 + 28 O 7.466869 1.231649 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.774427 -1.670688 0.014861 + 2 6 0 -0.368115 -2.174646 -0.047491 + 3 6 0 -1.928341 -1.092027 -0.107740 + 4 6 0 1.955677 -0.900445 0.071231 + 5 6 0 2.678995 -0.611934 -1.108296 + 6 6 0 2.433775 -0.409815 1.306803 + 7 6 0 3.840482 0.151629 -1.047241 + 8 1 0 2.317717 -0.995686 -2.056868 + 9 6 0 3.597754 0.350435 1.353012 + 10 1 0 1.878093 -0.629115 2.212138 + 11 6 0 4.304745 0.635300 0.180171 + 12 1 0 4.388044 0.368891 -1.958874 + 13 1 0 3.955396 0.725310 2.306719 + 14 1 0 -0.890438 -3.132569 -0.040657 + 15 1 0 5.211880 1.229371 0.222665 + 16 6 0 -1.880502 0.359032 -0.109875 + 17 6 0 -2.923177 1.099040 0.479722 + 18 6 0 -0.797082 1.035091 -0.690192 + 19 6 0 -2.876633 2.489568 0.481359 + 20 1 0 -3.757257 0.571354 0.930143 + 21 6 0 -0.755717 2.429050 -0.675470 + 22 1 0 -0.000133 0.472707 -1.157700 + 23 6 0 -1.790889 3.160296 -0.091173 + 24 1 0 -3.685667 3.051689 0.936900 + 25 1 0 0.087343 2.942108 -1.126923 + 26 1 0 -1.754927 4.244917 -0.081657 + 27 7 0 -2.887015 -1.888123 -0.050700 + 28 8 0 -3.141667 -3.091428 0.013865 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6439820 0.3164306 0.2339488 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1021.7712599530 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1021.7553861901 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state of the initial guess is 1-A. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.493117565 A.U. after 21 cycles + Convg = 0.5330D-08 -V/T = 2.0070 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Disk-based method using ON**2 memory for 41 occupieds at a time. + Permanent disk used for amplitudes= 200799567 words. + Estimated scratch disk usage= 1491537580 words. + Actual scratch disk usage= 1338485420 words. + JobTyp=1 Pass 1: I= 18 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2150364232D+00 E2= -0.1088029537D+00 + alpha-beta T2 = 0.1097721554D+01 E2= -0.5660366222D+00 + beta-beta T2 = 0.2150364232D+00 E2= -0.1088029537D+00 + E2(B2PLYPD) = -0.7836425296D+00 E(B2PLYPD) = -0.70727676009421D+03 + G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 84 vectors produced by pass 0 Test12= 1.46D-14 1.15D-09 XBig12= 4.60D+02 1.89D+01. + AX will form 84 AO Fock derivatives at one time. + 84 vectors produced by pass 1 Test12= 1.46D-14 1.15D-09 XBig12= 1.48D+02 3.68D+00. + 84 vectors produced by pass 2 Test12= 1.46D-14 1.15D-09 XBig12= 4.18D+00 4.03D-01. + 84 vectors produced by pass 3 Test12= 1.46D-14 1.15D-09 XBig12= 3.74D-02 2.13D-02. + 84 vectors produced by pass 4 Test12= 1.46D-14 1.15D-09 XBig12= 1.86D-04 1.03D-03. + 84 vectors produced by pass 5 Test12= 1.46D-14 1.15D-09 XBig12= 6.91D-07 7.37D-05. + 64 vectors produced by pass 6 Test12= 1.46D-14 1.15D-09 XBig12= 1.82D-09 3.82D-06. + 6 vectors produced by pass 7 Test12= 1.46D-14 1.15D-09 XBig12= 4.82D-12 2.20D-07. + 3 vectors produced by pass 8 Test12= 1.46D-14 1.15D-09 XBig12= 1.25D-14 1.23D-08. + Inverted reduced A of dimension 577 with in-core refinement. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + Discarding MO integrals. + Reordered first order wavefunction length = 322681608 + In DefCFB: NBatch= 1 ICI= 58 ICA=219 LFMax= 32 + Large arrays: LIAPS= 3898447032 LIARS= 369437670 words. + Semi-Direct transformation. + ModeAB= 4 MOrb= 58 LenV= 653561083 + LASXX= 526372446 LTotXX= 526372446 LenRXX= 1059583063 + LTotAB= 533210617 MaxLAS= 498720772 LenRXY= 0 + NonZer= 1585955509 LenScr= 2388263936 LnRSAI= 498720772 + LnScr1= 751014912 LExtra= 0 Total= 4697582683 + MaxDsk= -1 SrtSym= T ITran= 4 + JobTyp=0 Pass 1: I= 1 to 58. + (rs|ai) integrals will be sorted in core. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2150364232D+00 E2= -0.1088029537D+00 + alpha-beta T2 = 0.1097721554D+01 E2= -0.5660366222D+00 + beta-beta T2 = 0.2150364232D+00 E2= -0.1088029537D+00 + E2(B2PLYPD) = -0.7836425296D+00 E(B2PLYPD) = -0.70727676009421D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.08D-03 Max=2.55D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.56D-03 Max=1.05D-01 + LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-03 Max=6.87D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=1.21D-03 Max=3.04D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-04 Max=2.28D-02 + LinEq1: Iter= 5 NonCon= 1 RMS=4.50D-04 Max=1.50D-02 + LinEq1: Iter= 6 NonCon= 1 RMS=3.64D-04 Max=1.16D-02 + LinEq1: Iter= 7 NonCon= 1 RMS=1.52D-04 Max=3.53D-03 + LinEq1: Iter= 8 NonCon= 1 RMS=9.25D-05 Max=3.56D-03 + LinEq1: Iter= 9 NonCon= 1 RMS=3.99D-05 Max=1.48D-03 + LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-05 Max=5.92D-04 + LinEq1: Iter= 11 NonCon= 1 RMS=9.33D-06 Max=3.06D-04 + LinEq1: Iter= 12 NonCon= 1 RMS=3.87D-06 Max=9.88D-05 + LinEq1: Iter= 13 NonCon= 1 RMS=1.92D-06 Max=9.03D-05 + LinEq1: Iter= 14 NonCon= 1 RMS=8.41D-07 Max=3.45D-05 + LinEq1: Iter= 15 NonCon= 1 RMS=5.64D-07 Max=2.05D-05 + LinEq1: Iter= 16 NonCon= 1 RMS=2.03D-07 Max=5.99D-06 + LinEq1: Iter= 17 NonCon= 1 RMS=8.79D-08 Max=2.75D-06 + LinEq1: Iter= 18 NonCon= 1 RMS=3.78D-08 Max=9.40D-07 + LinEq1: Iter= 19 NonCon= 1 RMS=2.03D-08 Max=5.74D-07 + LinEq1: Iter= 20 NonCon= 1 RMS=9.41D-09 Max=3.07D-07 + LinEq1: Iter= 21 NonCon= 1 RMS=4.16D-09 Max=9.26D-08 + LinEq1: Iter= 22 NonCon= 1 RMS=1.22D-09 Max=2.80D-08 + LinEq1: Iter= 23 NonCon= 1 RMS=5.10D-10 Max=1.28D-08 + LinEq1: Iter= 24 NonCon= 1 RMS=2.85D-10 Max=7.93D-09 + LinEq1: Iter= 25 NonCon= 1 RMS=1.12D-10 Max=2.18D-09 + LinEq1: Iter= 26 NonCon= 0 RMS=4.91D-11 Max=7.86D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Would need an additional 837914834 words for in-memory AO integral storage. + DD1Dir will call FoFDir 9 times, MxPair= 932 + NAB= 3364 NAA= 1653 NBB= 0 NumPrc= 8. + Integrals replicated using symmetry in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 932 IRICut= 1165 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. + Raff turned off since only 4.57% of shell-pairs survive. + Discarding MO integrals. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.75110 -14.96127 -10.69455 -10.67335 -10.66139 + Alpha occ. eigenvalues -- -10.65888 -10.65730 -10.65653 -10.65528 -10.65454 + Alpha occ. eigenvalues -- -10.65136 -10.65061 -10.63747 -10.63607 -10.63558 + Alpha occ. eigenvalues -- -10.63475 -10.63438 -1.25261 -1.00722 -1.00297 + Alpha occ. eigenvalues -- -0.96680 -0.92040 -0.88138 -0.86971 -0.86403 + Alpha occ. eigenvalues -- -0.85587 -0.74252 -0.72451 -0.72012 -0.70438 + Alpha occ. eigenvalues -- -0.65126 -0.63091 -0.61107 -0.58295 -0.57052 + Alpha occ. eigenvalues -- -0.55619 -0.54793 -0.53609 -0.52393 -0.51747 + Alpha occ. eigenvalues -- -0.51340 -0.51051 -0.50212 -0.49095 -0.45420 + Alpha occ. eigenvalues -- -0.44344 -0.43659 -0.43203 -0.42910 -0.41475 + Alpha occ. eigenvalues -- -0.40087 -0.35070 -0.32913 -0.31922 -0.31065 + Alpha occ. eigenvalues -- -0.29311 -0.25175 -0.22985 + Alpha virt. eigenvalues -- -0.05304 0.02265 0.03549 0.05265 0.06135 + Alpha virt. eigenvalues -- 0.08011 0.13373 0.14061 0.15355 0.17927 + Alpha virt. eigenvalues -- 0.18436 0.19498 0.20641 0.21679 0.22304 + Alpha virt. eigenvalues -- 0.22688 0.23502 0.24082 0.25104 0.26103 + Alpha virt. eigenvalues -- 0.28101 0.30420 0.31693 0.35282 0.35765 + Alpha virt. eigenvalues -- 0.36278 0.36723 0.38023 0.39534 0.40167 + Alpha virt. eigenvalues -- 0.40909 0.42624 0.51033 0.51493 0.52294 + Alpha virt. eigenvalues -- 0.56420 0.57277 0.58394 0.60092 0.61004 + Alpha virt. eigenvalues -- 0.61551 0.61772 0.62267 0.62888 0.63943 + Alpha virt. eigenvalues -- 0.64364 0.65878 0.66322 0.66685 0.67719 + Alpha virt. eigenvalues -- 0.68005 0.68280 0.68425 0.69197 0.69923 + Alpha virt. eigenvalues -- 0.70177 0.71454 0.72614 0.73706 0.74433 + Alpha virt. eigenvalues -- 0.75764 0.77133 0.78180 0.79070 0.79812 + Alpha virt. eigenvalues -- 0.82280 0.83261 0.84859 0.87986 0.89272 + Alpha virt. eigenvalues -- 0.89550 0.90943 0.92054 0.92879 0.93011 + Alpha virt. eigenvalues -- 0.93908 0.94227 0.95062 0.95178 0.95295 + Alpha virt. eigenvalues -- 0.98140 0.99198 0.99267 1.00706 1.02716 + Alpha virt. eigenvalues -- 1.03863 1.04045 1.05599 1.07316 1.08125 + Alpha virt. eigenvalues -- 1.08344 1.10976 1.12036 1.12504 1.14674 + Alpha virt. eigenvalues -- 1.17468 1.18972 1.20072 1.21143 1.23882 + Alpha virt. eigenvalues -- 1.24287 1.24907 1.25826 1.28202 1.30240 + Alpha virt. eigenvalues -- 1.32274 1.34231 1.35785 1.36665 1.41776 + Alpha virt. eigenvalues -- 1.45875 1.47258 1.49951 1.52100 1.52495 + Alpha virt. eigenvalues -- 1.52599 1.53301 1.54897 1.55449 1.55787 + Alpha virt. eigenvalues -- 1.57050 1.58643 1.59714 1.59945 1.60051 + Alpha virt. eigenvalues -- 1.61922 1.65298 1.67216 1.73133 1.76818 + Alpha virt. eigenvalues -- 1.81735 1.83064 1.85348 1.90024 1.90471 + Alpha virt. eigenvalues -- 1.91806 1.92646 1.93810 1.97529 1.98525 + Alpha virt. eigenvalues -- 1.99518 2.00202 2.01616 2.03051 2.04343 + Alpha virt. eigenvalues -- 2.05106 2.05811 2.08592 2.09370 2.10855 + Alpha virt. eigenvalues -- 2.15479 2.15826 2.16283 2.18261 2.21177 + Alpha virt. eigenvalues -- 2.23830 2.25187 2.25844 2.26495 2.26924 + Alpha virt. eigenvalues -- 2.28072 2.28978 2.30023 2.35989 2.37690 + Alpha virt. eigenvalues -- 2.39584 2.41074 2.42182 2.42549 2.43509 + Alpha virt. eigenvalues -- 2.44595 2.51178 2.54644 2.55394 2.60821 + Alpha virt. eigenvalues -- 2.64222 2.67380 2.70120 2.71992 2.72697 + Alpha virt. eigenvalues -- 2.76411 2.78154 2.80764 2.81908 2.85497 + Alpha virt. eigenvalues -- 2.86007 2.87237 2.88092 2.88303 2.89739 + Alpha virt. eigenvalues -- 2.93077 2.95602 2.98672 3.00795 3.07782 + Alpha virt. eigenvalues -- 3.14125 3.27168 3.29878 3.37465 3.39647 + Alpha virt. eigenvalues -- 3.57123 3.57767 3.98625 4.21642 4.22913 + Alpha virt. eigenvalues -- 4.23932 4.26066 4.26433 4.28723 4.28910 + Alpha virt. eigenvalues -- 4.33309 4.41059 4.47770 4.48065 4.50834 + Alpha virt. eigenvalues -- 4.59417 4.68316 4.88100 4.95600 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.807928 0.784312 -0.036427 0.322475 -0.040725 -0.037852 + 2 C 0.784312 5.435025 0.123118 -0.149972 0.001022 0.000428 + 3 C -0.036427 0.123118 5.108641 -0.002230 0.000022 0.000092 + 4 C 0.322475 -0.149972 -0.002230 4.918624 0.534336 0.542414 + 5 C -0.040725 0.001022 0.000022 0.534336 4.911717 -0.048817 + 6 C -0.037852 0.000428 0.000092 0.542414 -0.048817 4.888089 + 7 C 0.004961 -0.000054 0.000000 -0.033342 0.537807 -0.037452 + 8 H -0.001577 0.000969 -0.000004 -0.038580 0.369651 0.003863 + 9 C 0.004968 -0.000051 -0.000001 -0.032194 -0.037986 0.538795 + 10 H -0.001870 0.000986 -0.000013 -0.036952 0.003931 0.369675 + 11 C 0.000889 0.000031 0.000000 -0.025514 -0.045647 -0.045301 + 12 H -0.000187 -0.000001 0.000000 0.002779 -0.033192 0.000541 + 13 H -0.000187 -0.000002 0.000000 0.002808 0.000543 -0.032881 + 14 H 0.003998 0.307079 -0.064299 0.003745 -0.000019 -0.000010 + 15 H -0.000002 0.000000 0.000000 0.000313 0.003639 0.003588 + 16 C -0.009924 -0.033322 0.359631 0.000320 0.000149 0.000077 + 17 C 0.000451 0.002027 -0.045399 -0.000001 -0.000002 -0.000011 + 18 C 0.000382 -0.002197 -0.039427 -0.001651 -0.001889 0.000720 + 19 C 0.000010 0.000001 0.006170 -0.000001 0.000000 0.000000 + 20 H 0.000025 0.000148 -0.005546 0.000000 0.000000 0.000000 + 21 C 0.000034 0.000309 0.004394 -0.000073 -0.000071 -0.000001 + 22 H 0.002345 0.000146 -0.005151 0.001376 0.003150 -0.000402 + 23 C -0.000008 -0.000011 0.000502 0.000004 0.000003 -0.000001 + 24 H 0.000000 0.000000 -0.000164 0.000000 0.000000 0.000000 + 25 H 0.000002 0.000001 -0.000151 0.000004 0.000041 -0.000008 + 26 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 + 27 N -0.000418 -0.037130 0.478998 -0.000034 0.000001 0.000002 + 28 O 0.002050 -0.006587 -0.099164 0.000009 0.000000 0.000000 + 7 8 9 10 11 12 + 1 C 0.004961 -0.001577 0.004968 -0.001870 0.000889 -0.000187 + 2 C -0.000054 0.000969 -0.000051 0.000986 0.000031 -0.000001 + 3 C 0.000000 -0.000004 -0.000001 -0.000013 0.000000 0.000000 + 4 C -0.033342 -0.038580 -0.032194 -0.036952 -0.025514 0.002779 + 5 C 0.537807 0.369651 -0.037986 0.003931 -0.045647 -0.033192 + 6 C -0.037452 0.003863 0.538795 0.369675 -0.045301 0.000541 + 7 C 4.874984 -0.034369 -0.035471 0.000123 0.550935 0.370753 + 8 H -0.034369 0.511301 0.000135 -0.000128 0.003447 -0.003547 + 9 C -0.035471 0.000135 4.873846 -0.034859 0.550517 0.003362 + 10 H 0.000123 -0.000128 -0.034859 0.507640 0.003472 0.000013 + 11 C 0.550935 0.003447 0.550517 0.003472 4.853185 -0.035748 + 12 H 0.370753 -0.003547 0.003362 0.000013 -0.035748 0.522993 + 13 H 0.003375 0.000013 0.370839 -0.003547 -0.036022 -0.000141 + 14 H 0.000001 -0.000005 0.000001 0.000000 0.000000 0.000000 + 15 H -0.036130 -0.000125 -0.035893 -0.000124 0.372157 -0.003417 + 16 C 0.000003 -0.000006 0.000001 0.000027 0.000001 0.000000 + 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 18 C -0.000181 -0.000060 0.000046 0.000060 0.000013 0.000001 + 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 21 C 0.000005 0.000002 -0.000004 -0.000003 0.000002 0.000000 + 22 H 0.000274 0.000567 -0.000144 -0.000006 -0.000008 -0.000004 + 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 25 H 0.000033 -0.000001 0.000001 0.000000 0.000008 0.000000 + 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 27 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 28 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000187 0.003998 -0.000002 -0.009924 0.000451 0.000382 + 2 C -0.000002 0.307079 0.000000 -0.033322 0.002027 -0.002197 + 3 C 0.000000 -0.064299 0.000000 0.359631 -0.045399 -0.039427 + 4 C 0.002808 0.003745 0.000313 0.000320 -0.000001 -0.001651 + 5 C 0.000543 -0.000019 0.003639 0.000149 -0.000002 -0.001889 + 6 C -0.032881 -0.000010 0.003588 0.000077 -0.000011 0.000720 + 7 C 0.003375 0.000001 -0.036130 0.000003 0.000000 -0.000181 + 8 H 0.000013 -0.000005 -0.000125 -0.000006 0.000000 -0.000060 + 9 C 0.370839 0.000001 -0.035893 0.000001 0.000000 0.000046 + 10 H -0.003547 0.000000 -0.000124 0.000027 0.000000 0.000060 + 11 C -0.036022 0.000000 0.372157 0.000001 0.000000 0.000013 + 12 H -0.000141 0.000000 -0.003417 0.000000 0.000000 0.000001 + 13 H 0.522154 0.000000 -0.003422 0.000000 0.000000 -0.000001 + 14 H 0.000000 0.486090 0.000000 0.001503 0.000054 0.000096 + 15 H -0.003422 0.000000 0.522749 0.000000 0.000000 0.000000 + 16 C 0.000000 0.001503 0.000000 4.741624 0.552931 0.539816 + 17 C 0.000000 0.000054 0.000000 0.552931 4.920327 -0.052161 + 18 C -0.000001 0.000096 0.000000 0.539816 -0.052161 4.941740 + 19 C 0.000000 0.000002 0.000000 -0.033172 0.531289 -0.036905 + 20 H 0.000000 0.000015 0.000000 -0.037763 0.368109 0.004407 + 21 C 0.000000 0.000000 0.000000 -0.027754 -0.036864 0.536167 + 22 H 0.000000 -0.000029 0.000000 -0.038539 0.003880 0.363184 + 23 C 0.000000 0.000000 0.000000 -0.028420 -0.045398 -0.044795 + 24 H 0.000000 0.000000 0.000000 0.002847 -0.032976 0.000570 + 25 H 0.000000 0.000000 0.000000 0.002659 0.000607 -0.034265 + 26 H 0.000000 0.000000 0.000000 0.000394 0.003641 0.003727 + 27 N 0.000000 -0.027308 0.000000 -0.058773 -0.006462 0.002630 + 28 O 0.000000 0.046124 0.000000 0.002667 -0.000044 -0.000017 + 19 20 21 22 23 24 + 1 C 0.000010 0.000025 0.000034 0.002345 -0.000008 0.000000 + 2 C 0.000001 0.000148 0.000309 0.000146 -0.000011 0.000000 + 3 C 0.006170 -0.005546 0.004394 -0.005151 0.000502 -0.000164 + 4 C -0.000001 0.000000 -0.000073 0.001376 0.000004 0.000000 + 5 C 0.000000 0.000000 -0.000071 0.003150 0.000003 0.000000 + 6 C 0.000000 0.000000 -0.000001 -0.000402 -0.000001 0.000000 + 7 C 0.000000 0.000000 0.000005 0.000274 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000002 0.000567 0.000000 0.000000 + 9 C 0.000000 0.000000 -0.000004 -0.000144 0.000000 0.000000 + 10 H 0.000000 0.000000 -0.000003 -0.000006 0.000000 0.000000 + 11 C 0.000000 0.000000 0.000002 -0.000008 0.000000 0.000000 + 12 H 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000000 + 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 H 0.000002 0.000015 0.000000 -0.000029 0.000000 0.000000 + 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 16 C -0.033172 -0.037763 -0.027754 -0.038539 -0.028420 0.002847 + 17 C 0.531289 0.368109 -0.036864 0.003880 -0.045398 -0.032976 + 18 C -0.036905 0.004407 0.536167 0.363184 -0.044795 0.000570 + 19 C 4.880524 -0.034719 -0.035089 0.000191 0.552661 0.369592 + 20 H -0.034719 0.514669 0.000215 -0.000134 0.003433 -0.003600 + 21 C -0.035089 0.000215 4.869719 -0.035398 0.557401 0.003474 + 22 H 0.000191 -0.000134 -0.035398 0.525607 0.003642 0.000013 + 23 C 0.552661 0.003433 0.557401 0.003642 4.856747 -0.036622 + 24 H 0.369592 -0.003600 0.003474 0.000013 -0.036622 0.531878 + 25 H 0.003479 0.000013 0.370765 -0.003515 -0.036794 -0.000146 + 26 H -0.037181 -0.000128 -0.036830 -0.000136 0.371638 -0.003546 + 27 N 0.000540 0.005760 -0.000108 0.000017 0.000004 -0.000006 + 28 O -0.000001 -0.000183 0.000000 -0.000003 0.000000 0.000000 + 25 26 27 28 + 1 C 0.000002 0.000000 -0.000418 0.002050 + 2 C 0.000001 0.000000 -0.037130 -0.006587 + 3 C -0.000151 0.000004 0.478998 -0.099164 + 4 C 0.000004 0.000000 -0.000034 0.000009 + 5 C 0.000041 0.000000 0.000001 0.000000 + 6 C -0.000008 0.000000 0.000002 0.000000 + 7 C 0.000033 0.000000 0.000000 0.000000 + 8 H -0.000001 0.000000 0.000000 0.000000 + 9 C 0.000001 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 0.000000 0.000000 + 11 C 0.000008 0.000000 0.000000 0.000000 + 12 H 0.000000 0.000000 0.000000 0.000000 + 13 H 0.000000 0.000000 0.000000 0.000000 + 14 H 0.000000 0.000000 -0.027308 0.046124 + 15 H 0.000000 0.000000 0.000000 0.000000 + 16 C 0.002659 0.000394 -0.058773 0.002667 + 17 C 0.000607 0.003641 -0.006462 -0.000044 + 18 C -0.034265 0.003727 0.002630 -0.000017 + 19 C 0.003479 -0.037181 0.000540 -0.000001 + 20 H 0.000013 -0.000128 0.005760 -0.000183 + 21 C 0.370765 -0.036830 -0.000108 0.000000 + 22 H -0.003515 -0.000136 0.000017 -0.000003 + 23 C -0.036794 0.371638 0.000004 0.000000 + 24 H -0.000146 -0.003546 -0.000006 0.000000 + 25 H 0.535282 -0.003552 0.000000 0.000000 + 26 H -0.003552 0.536779 0.000000 0.000000 + 27 N 0.000000 0.000000 6.354590 0.255462 + 28 O 0.000000 0.000000 0.255462 8.268989 + Mulliken atomic charges: + 1 + 1 C 0.194348 + 2 C -0.426274 + 3 C 0.216405 + 4 C -0.008662 + 5 C -0.157663 + 6 C -0.145546 + 7 C -0.166252 + 8 H 0.188454 + 9 C -0.165908 + 10 H 0.191575 + 11 C -0.146419 + 12 H 0.175796 + 13 H 0.176470 + 14 H 0.242963 + 15 H 0.176668 + 16 C 0.063022 + 17 C -0.163999 + 18 C -0.180009 + 19 C -0.167390 + 20 H 0.185279 + 21 C -0.170292 + 22 H 0.179078 + 23 C -0.153984 + 24 H 0.168685 + 25 H 0.165535 + 26 H 0.165189 + 27 N 0.032236 + 28 O -0.469303 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.194348 + 2 C -0.183312 + 3 C 0.216405 + 4 C -0.008662 + 5 C 0.030790 + 6 C 0.046029 + 7 C 0.009544 + 9 C 0.010563 + 11 C 0.030248 + 16 C 0.063022 + 17 C 0.021280 + 18 C -0.000931 + 19 C 0.001295 + 21 C -0.004757 + 23 C 0.011205 + 27 N 0.032236 + 28 O -0.469303 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C -0.210105 + 2 C 0.110754 + 3 C -0.021099 + 4 C 0.189183 + 5 C -0.074052 + 6 C -0.077962 + 7 C -0.003253 + 8 H 0.046721 + 9 C 0.005098 + 10 H 0.044962 + 11 C -0.063044 + 12 H 0.020353 + 13 H 0.021153 + 14 H 0.100756 + 15 H 0.024083 + 16 C 0.095606 + 17 C -0.047623 + 18 C -0.065385 + 19 C -0.009987 + 20 H 0.050531 + 21 C -0.012417 + 22 H 0.048669 + 23 C -0.026141 + 24 H 0.020263 + 25 H 0.026910 + 26 H 0.023831 + 27 N 0.363091 + 28 O -0.580895 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.210105 + 2 C 0.211510 + 3 C -0.021099 + 4 C 0.189183 + 5 C -0.027331 + 6 C -0.033000 + 7 C 0.017100 + 8 H 0.000000 + 9 C 0.026252 + 10 H 0.000000 + 11 C -0.038961 + 12 H 0.000000 + 13 H 0.000000 + 14 H 0.000000 + 15 H 0.000000 + 16 C 0.095606 + 17 C 0.002907 + 18 C -0.016717 + 19 C 0.010276 + 20 H 0.000000 + 21 C 0.014493 + 22 H 0.000000 + 23 C -0.002310 + 24 H 0.000000 + 25 H 0.000000 + 26 H 0.000000 + 27 N 0.363091 + 28 O -0.580895 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 4581.8761 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 5.0163 Y= 4.2584 Z= 0.2035 Tot= 6.5832 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -93.9069 YY= -102.9040 ZZ= -92.8261 + XY= -9.7515 XZ= -3.5086 YZ= 1.0970 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.6388 YY= -6.3584 ZZ= 3.7196 + XY= -9.7515 XZ= -3.5086 YZ= 1.0970 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 57.5213 YYY= 47.2336 ZZZ= 3.3216 XYY= 21.3836 + XXY= 69.2388 XXZ= 10.8363 XZZ= 15.3478 YZZ= -6.3525 + YYZ= -0.4491 XYZ= -3.4579 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3784.7979 YYYY= -1812.6573 ZZZZ= -388.5301 XXXY= -4.4038 + XXXZ= -64.2731 YYYX= -119.1889 YYYZ= 3.0941 ZZZX= -1.4104 + ZZZY= 6.3239 XXYY= -1079.1537 XXZZ= -674.9318 YYZZ= -384.5278 + XXYZ= 36.7963 YYXZ= -16.5882 ZZXY= 27.6076 + N-N= 1.021755386190D+03 E-N=-3.685624085693D+03 KE= 7.015664477615D+02 + Exact polarizability: 274.787 51.240 180.794 -14.876 4.885 108.188 + Approx polarizability: 443.128 124.112 247.677 -25.379 6.686 149.977 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000020285 -0.000001739 -0.000148845 + 2 6 -0.010983285 0.007602219 -0.000351707 + 3 6 0.010961725 -0.007606997 0.000419056 + 4 6 -0.000016771 0.000000327 0.000069052 + 5 6 0.000005351 -0.000001988 0.000004004 + 6 6 0.000003582 0.000003204 -0.000001208 + 7 6 -0.000003512 -0.000003605 0.000000436 + 8 1 0.000000670 -0.000000463 -0.000001196 + 9 6 -0.000004026 -0.000004785 -0.000000200 + 10 1 0.000000078 -0.000000406 0.000001089 + 11 6 0.000003885 0.000000434 0.000000355 + 12 1 0.000000234 -0.000001781 -0.000000190 + 13 1 -0.000000041 -0.000001826 0.000000937 + 14 1 -0.000004273 -0.000000020 0.000008805 + 15 1 0.000000382 -0.000002262 0.000000472 + 16 6 -0.000012989 0.000024541 0.000002085 + 17 6 0.000000339 -0.000009543 0.000000597 + 18 6 -0.000001194 -0.000012301 -0.000004273 + 19 6 -0.000000954 0.000001720 0.000000125 + 20 1 0.000001614 0.000002312 0.000000227 + 21 6 -0.000001340 0.000007562 0.000002022 + 22 1 0.000002308 -0.000002214 0.000002714 + 23 6 0.000004740 -0.000000866 -0.000002154 + 24 1 0.000003137 0.000002153 -0.000000440 + 25 1 0.000000375 0.000000029 0.000000486 + 26 1 0.000001121 0.000000654 -0.000000060 + 27 7 0.000023289 -0.000010079 0.000001279 + 28 8 -0.000004728 0.000015720 -0.000003468 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010983285 RMS 0.002060922 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.009785927 RMS 0.000952438 + Search for a saddle point. + Step number 1 out of a maximum of 154 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swaping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- -0.03857 0.00044 0.00132 0.00282 0.00578 + Eigenvalues --- 0.00642 0.01358 0.01465 0.01578 0.01615 + Eigenvalues --- 0.01651 0.01677 0.01688 0.02030 0.02204 + Eigenvalues --- 0.02294 0.02303 0.02334 0.02446 0.02537 + Eigenvalues --- 0.02566 0.02580 0.02590 0.02634 0.02635 + Eigenvalues --- 0.02648 0.03579 0.03778 0.05762 0.08260 + Eigenvalues --- 0.10999 0.11061 0.11071 0.11509 0.11556 + Eigenvalues --- 0.11978 0.12044 0.12561 0.12564 0.12971 + Eigenvalues --- 0.13016 0.15644 0.15910 0.19334 0.19475 + Eigenvalues --- 0.19494 0.19517 0.19598 0.19656 0.26448 + Eigenvalues --- 0.30011 0.30797 0.32704 0.34998 0.35747 + Eigenvalues --- 0.36471 0.36513 0.36646 0.36684 0.36761 + Eigenvalues --- 0.36771 0.36812 0.36883 0.37198 0.38920 + Eigenvalues --- 0.41901 0.42069 0.43281 0.43634 0.46146 + Eigenvalues --- 0.47128 0.47401 0.47489 0.51338 0.51381 + Eigenvalues --- 0.62573 0.65558 0.868221000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + Eigenvectors required to have negative eigenvalues: + R3 A3 R5 A26 A27 + 1 0.78213 0.27857 0.27695 0.22624 0.22056 + A7 A47 A5 R20 R7 + 1 0.19076 0.18824 -0.13249 0.09928 -0.08998 + RFO step: Lambda0=2.645115155D-03 Lambda=-2.55606003D-04. + Linear search not attempted -- option 19 set. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.904 + Iteration 1 RMS(Cart)= 0.08444585 RMS(Int)= 0.00122040 + Iteration 2 RMS(Cart)= 0.00244011 RMS(Int)= 0.00018848 + Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00018848 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018848 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.36273 0.00001 0.00000 -0.01471 -0.01471 2.34802 + R2 2.66699 0.00000 0.00000 0.00852 0.00852 2.67552 + R3 3.59048 -0.00979 0.00000 0.16183 0.16178 3.75226 + R4 2.06187 0.00054 0.00000 -0.01228 -0.01214 2.04972 + R5 4.32807 -0.00290 0.00000 0.06757 0.06738 4.39546 + R6 2.74360 0.00000 0.00000 -0.00535 -0.00535 2.73825 + R7 2.35730 0.00126 0.00000 -0.02337 -0.02336 2.33394 + R8 2.67095 0.00000 0.00000 -0.00327 -0.00327 2.66768 + R9 2.66976 0.00000 0.00000 -0.00324 -0.00324 2.66652 + R10 2.62924 0.00000 0.00000 0.00095 0.00095 2.63019 + R11 2.05066 0.00000 0.00000 0.00001 0.00001 2.05067 + R12 2.62866 0.00000 0.00000 0.00107 0.00107 2.62973 + R13 2.04973 0.00000 0.00000 -0.00002 -0.00002 2.04971 + R14 2.64293 0.00000 0.00000 -0.00056 -0.00056 2.64237 + R15 2.05112 0.00000 0.00000 -0.00004 -0.00004 2.05108 + R16 2.64328 0.00000 0.00000 -0.00070 -0.00070 2.64259 + R17 2.05102 0.00000 0.00000 -0.00005 -0.00005 2.05098 + R18 2.05070 0.00000 0.00000 0.00007 0.00007 2.05077 + R19 4.44591 -0.00130 0.00000 0.02399 0.02417 4.47008 + R20 4.25616 0.00009 0.00000 0.12348 0.12340 4.37957 + R21 2.66070 -0.00001 0.00000 -0.00032 -0.00032 2.66038 + R22 2.65076 -0.00001 0.00000 -0.00004 -0.00004 2.65072 + R23 2.62919 0.00000 0.00000 0.00054 0.00054 2.62973 + R24 2.05018 0.00000 0.00000 -0.00001 -0.00001 2.05016 + R25 2.63551 0.00000 0.00000 -0.00043 -0.00043 2.63508 + R26 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 + R27 2.64326 0.00000 0.00000 -0.00019 -0.00020 2.64306 + R28 2.05106 0.00000 0.00000 -0.00001 -0.00001 2.05105 + R29 2.63731 0.00000 0.00000 0.00036 0.00036 2.63767 + R30 2.05084 0.00000 0.00000 -0.00006 -0.00006 2.05079 + R31 2.05084 0.00000 0.00000 -0.00001 -0.00001 2.05083 + R32 2.32748 0.00043 0.00000 -0.00489 -0.00479 2.32269 + A1 2.97905 0.00000 0.00000 -0.00387 -0.00387 2.97518 + A2 2.12035 -0.00159 0.00000 -0.03209 -0.03207 2.08828 + A3 2.48326 -0.00159 0.00000 0.07186 0.07177 2.55504 + A4 2.14418 -0.00032 0.00000 -0.03056 -0.03036 2.11382 + A5 1.84003 0.00067 0.00000 -0.02126 -0.02153 1.81851 + A6 2.63741 -0.00001 0.00000 -0.04004 -0.04011 2.59730 + A7 2.29593 -0.00034 0.00000 0.05012 0.04991 2.34584 + A8 2.10181 0.00000 0.00000 -0.00051 -0.00051 2.10129 + A9 2.10332 0.00000 0.00000 -0.00081 -0.00082 2.10250 + A10 2.07805 0.00000 0.00000 0.00133 0.00133 2.07939 + A11 2.09742 0.00000 0.00000 -0.00001 -0.00001 2.09741 + A12 2.07936 0.00000 0.00000 0.00047 0.00047 2.07983 + A13 2.10640 0.00000 0.00000 -0.00045 -0.00045 2.10595 + A14 2.09674 0.00000 0.00000 -0.00009 -0.00009 2.09665 + A15 2.07875 0.00000 0.00000 0.00042 0.00042 2.07917 + A16 2.10768 0.00000 0.00000 -0.00033 -0.00033 2.10735 + A17 2.10066 0.00000 0.00000 -0.00083 -0.00083 2.09984 + A18 2.08763 0.00000 0.00000 0.00047 0.00047 2.08811 + A19 2.09488 0.00000 0.00000 0.00035 0.00035 2.09524 + A20 2.10179 0.00000 0.00000 -0.00077 -0.00077 2.10102 + A21 2.08713 0.00000 0.00000 0.00039 0.00039 2.08752 + A22 2.09427 0.00000 0.00000 0.00038 0.00038 2.09464 + A23 2.09169 0.00000 0.00000 0.00037 0.00037 2.09206 + A24 2.09575 0.00000 0.00000 -0.00019 -0.00019 2.09556 + A25 2.09574 0.00000 0.00000 -0.00018 -0.00018 2.09556 + A26 1.51260 -0.00295 0.00000 0.03825 0.03845 1.55105 + A27 2.05173 -0.00274 0.00000 0.02941 0.02932 2.08106 + A28 1.08317 0.00075 0.00000 -0.01962 -0.01988 1.06330 + A29 2.09472 0.00000 0.00000 0.00082 0.00081 2.09553 + A30 2.10338 -0.00001 0.00000 -0.00258 -0.00258 2.10079 + A31 2.08508 0.00001 0.00000 0.00174 0.00174 2.08682 + A32 2.09556 0.00000 0.00000 -0.00139 -0.00139 2.09417 + A33 2.08008 0.00000 0.00000 0.00105 0.00105 2.08113 + A34 2.10755 0.00000 0.00000 0.00034 0.00034 2.10789 + A35 2.09470 0.00000 0.00000 -0.00075 -0.00075 2.09396 + A36 2.09128 0.00000 0.00000 -0.00167 -0.00167 2.08961 + A37 2.09715 0.00000 0.00000 0.00244 0.00244 2.09958 + A38 2.09987 0.00000 0.00000 0.00008 0.00008 2.09995 + A39 2.08653 0.00000 0.00000 -0.00005 -0.00005 2.08648 + A40 2.09676 0.00000 0.00000 -0.00003 -0.00003 2.09672 + A41 2.10148 0.00000 0.00000 -0.00033 -0.00033 2.10115 + A42 2.08422 0.00000 0.00000 0.00019 0.00019 2.08441 + A43 2.09747 0.00000 0.00000 0.00015 0.00015 2.09761 + A44 2.08964 0.00000 0.00000 0.00064 0.00064 2.09028 + A45 2.09598 0.00000 0.00000 -0.00036 -0.00036 2.09562 + A46 2.09757 0.00000 0.00000 -0.00028 -0.00028 2.09729 + A47 2.47316 -0.00040 0.00000 0.06818 0.06831 2.54148 + D1 -0.05074 0.00000 0.00000 0.00295 0.00265 -0.04809 + D2 -3.12410 0.00001 0.00000 0.01194 0.01225 -3.11186 + D3 -1.63230 -0.00001 0.00000 -0.03447 -0.03448 -1.66678 + D4 1.51207 -0.00001 0.00000 -0.03747 -0.03747 1.47460 + D5 0.02035 0.00002 0.00000 -0.01093 -0.01132 0.00903 + D6 -3.04626 -0.00002 0.00000 0.00744 0.00658 -3.03968 + D7 3.05577 -0.00004 0.00000 -0.01135 -0.01170 3.04408 + D8 3.02782 0.00012 0.00000 -0.01320 -0.01329 3.01453 + D9 3.04854 -0.00001 0.00000 -0.02386 -0.02257 3.02598 + D10 -2.59902 -0.00006 0.00000 0.06184 0.06243 -2.53660 + D11 0.53672 -0.00006 0.00000 0.05785 0.05844 0.59516 + D12 -2.57783 0.00004 0.00000 0.07206 0.07188 -2.50595 + D13 0.55791 0.00004 0.00000 0.06807 0.06789 0.62581 + D14 0.44593 0.00003 0.00000 0.03328 0.03286 0.47880 + D15 -2.70151 0.00003 0.00000 0.02928 0.02887 -2.67263 + D16 -0.01886 0.00002 0.00000 -0.00710 -0.00748 -0.02634 + D17 -3.07627 -0.00003 0.00000 0.01893 0.01972 -3.05655 + D18 3.13788 0.00000 0.00000 -0.00294 -0.00294 3.13493 + D19 -0.00676 0.00000 0.00000 -0.00259 -0.00259 -0.00935 + D20 -0.00645 0.00000 0.00000 0.00001 0.00001 -0.00644 + D21 3.13209 0.00000 0.00000 0.00036 0.00036 3.13245 + D22 -3.13976 0.00000 0.00000 0.00277 0.00277 -3.13698 + D23 -0.00492 0.00000 0.00000 0.00212 0.00212 -0.00280 + D24 0.00458 0.00000 0.00000 -0.00018 -0.00018 0.00439 + D25 3.13942 0.00000 0.00000 -0.00084 -0.00084 3.13858 + D26 0.00434 0.00000 0.00000 0.00015 0.00015 0.00449 + D27 -3.14007 0.00000 0.00000 -0.00016 -0.00016 -3.14023 + D28 -3.13415 0.00000 0.00000 -0.00021 -0.00021 -3.13436 + D29 0.00462 0.00000 0.00000 -0.00052 -0.00052 0.00410 + D30 -0.00058 0.00000 0.00000 0.00020 0.00020 -0.00039 + D31 3.13847 0.00000 0.00000 0.00003 0.00003 3.13849 + D32 -3.13531 0.00000 0.00000 0.00086 0.00086 -3.13445 + D33 0.00374 0.00000 0.00000 0.00069 0.00069 0.00443 + D34 -0.00028 0.00000 0.00000 -0.00014 -0.00014 -0.00042 + D35 3.14025 0.00000 0.00000 -0.00009 -0.00009 3.14016 + D36 -3.13904 0.00000 0.00000 0.00017 0.00017 -3.13887 + D37 0.00149 0.00000 0.00000 0.00022 0.00022 0.00171 + D38 -0.00161 0.00000 0.00000 -0.00003 -0.00003 -0.00164 + D39 3.14104 0.00000 0.00000 -0.00008 -0.00008 3.14096 + D40 -3.14065 0.00000 0.00000 0.00013 0.00013 -3.14051 + D41 0.00200 0.00000 0.00000 0.00009 0.00009 0.00209 + D42 3.13864 0.00000 0.00000 -0.00368 -0.00369 3.13495 + D43 -0.00225 0.00000 0.00000 -0.00487 -0.00488 -0.00713 + D44 0.00283 0.00000 0.00000 0.00028 0.00029 0.00311 + D45 -3.13806 0.00000 0.00000 -0.00090 -0.00090 -3.13896 + D46 -3.13122 0.00000 0.00000 0.00389 0.00389 -3.12733 + D47 0.02162 0.00000 0.00000 0.00204 0.00204 0.02367 + D48 0.00455 0.00000 0.00000 -0.00008 -0.00008 0.00447 + D49 -3.12578 0.00000 0.00000 -0.00193 -0.00193 -3.12772 + D50 -0.00951 0.00000 0.00000 -0.00040 -0.00040 -0.00991 + D51 3.14001 0.00000 0.00000 -0.00100 -0.00100 3.13901 + D52 3.13137 0.00000 0.00000 0.00081 0.00081 3.13217 + D53 -0.00230 0.00000 0.00000 0.00021 0.00021 -0.00209 + D54 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 + D55 3.14116 0.00000 0.00000 -0.00064 -0.00064 3.14052 + D56 3.12499 0.00000 0.00000 0.00183 0.00183 3.12682 + D57 -0.01173 0.00000 0.00000 0.00119 0.00119 -0.01054 + D58 0.00877 0.00000 0.00000 0.00031 0.00031 0.00909 + D59 -3.13404 0.00000 0.00000 0.00000 0.00000 -3.13404 + D60 -3.14080 0.00000 0.00000 0.00092 0.00092 -3.13988 + D61 -0.00043 0.00000 0.00000 0.00061 0.00061 0.00018 + D62 -0.00134 0.00000 0.00000 -0.00011 -0.00010 -0.00144 + D63 3.14148 0.00000 0.00000 0.00021 0.00021 -3.14150 + D64 3.13535 0.00000 0.00000 0.00053 0.00054 3.13588 + D65 -0.00502 0.00000 0.00000 0.00085 0.00085 -0.00417 + Item Value Threshold Converged? + Maximum Force 0.009786 0.000450 NO + RMS Force 0.000952 0.000300 NO + Maximum Displacement 0.297287 0.001800 NO + RMS Displacement 0.084692 0.001200 NO + Predicted change in Energy= 1.248232D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.775682 -1.712718 0.000035 + 2 6 0 -0.344575 -2.245598 -0.070101 + 3 6 0 -1.970616 -1.108238 -0.141166 + 4 6 0 1.934661 -0.902138 0.065474 + 5 6 0 2.677212 -0.622022 -1.101993 + 6 6 0 2.362460 -0.363678 1.297604 + 7 6 0 3.811344 0.181889 -1.033635 + 8 1 0 2.353457 -1.042930 -2.048360 + 9 6 0 3.499531 0.436658 1.352996 + 10 1 0 1.790178 -0.576711 2.194039 + 11 6 0 4.226846 0.713402 0.191129 + 12 1 0 4.375083 0.392712 -1.936858 + 13 1 0 3.819303 0.848780 2.304755 + 14 1 0 -0.904793 -3.174391 -0.069075 + 15 1 0 5.112496 1.338647 0.240067 + 16 6 0 -1.874458 0.337482 -0.123851 + 17 6 0 -2.860787 1.102183 0.527549 + 18 6 0 -0.794959 0.983837 -0.743913 + 19 6 0 -2.762630 2.490129 0.549985 + 20 1 0 -3.692120 0.596678 1.007504 + 21 6 0 -0.701602 2.374657 -0.707616 + 22 1 0 -0.042503 0.399606 -1.256213 + 23 6 0 -1.680863 3.131422 -0.062177 + 24 1 0 -3.528350 3.072802 1.052171 + 25 1 0 0.137866 2.865468 -1.189406 + 26 1 0 -1.604681 4.213687 -0.036185 + 27 7 0 -2.905778 -1.912936 -0.083485 + 28 8 0 -3.220636 -3.099368 -0.020541 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.242519 0.000000 + 3 C 2.815578 1.985609 0.000000 + 4 C 1.415823 2.649185 3.916167 0.000000 + 5 C 2.453549 3.582177 4.770943 1.411675 0.000000 + 6 C 2.453867 3.569353 4.626011 1.411062 2.433901 + 7 C 3.724683 4.908437 5.990993 2.430041 1.391835 + 8 H 2.670939 3.555179 4.726443 2.159516 1.085169 + 9 C 3.724201 4.898658 5.877221 2.428766 2.797138 + 10 H 2.670836 3.531102 4.458617 2.158139 3.413607 + 11 C 4.222928 5.451772 6.468178 2.807111 2.420101 + 12 H 4.597834 5.720195 6.763524 3.411983 2.146963 + 13 H 4.597460 5.705523 6.582978 3.410567 3.882468 + 14 H 2.228286 1.084667 2.325976 3.639195 4.517994 + 15 H 5.308145 6.536256 7.503536 3.892330 3.402346 + 16 C 3.352896 3.002621 1.449019 4.010223 4.753431 + 17 C 4.628806 4.230383 2.474984 5.217963 6.024759 + 18 C 3.208080 3.329582 2.474318 3.415089 3.842261 + 19 C 5.521415 5.353374 3.748763 5.814359 6.481234 + 20 H 5.129284 4.521706 2.681373 5.898689 6.819354 + 21 C 4.403382 4.677676 3.749910 4.276089 4.533431 + 22 H 2.590271 2.914655 2.689711 2.711194 2.909356 + 23 C 5.431775 5.540584 4.250284 5.418295 5.844859 + 24 H 6.521724 6.299309 4.618624 6.827752 7.536653 + 25 H 4.772983 5.254387 4.618965 4.358675 4.314916 + 26 H 6.386683 6.581138 5.335525 6.221651 6.546345 + 27 N 3.687845 2.582751 1.235068 4.947095 5.820102 + 28 O 4.230103 3.000518 2.354081 5.604668 6.487788 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.798497 0.000000 + 8 H 3.414226 2.157611 0.000000 + 9 C 1.391594 2.420360 3.882253 0.000000 + 10 H 1.084660 3.883101 4.304950 2.157813 0.000000 + 11 C 2.420811 1.398283 3.407287 1.398396 3.407843 + 12 H 3.883879 1.085384 2.482029 3.404653 4.968483 + 13 H 2.146345 3.404358 4.967583 1.085331 2.482263 + 14 H 4.521379 5.868301 4.367710 5.870266 4.374071 + 15 H 3.402791 2.157174 4.303615 2.157279 4.303998 + 16 C 4.523675 5.760231 4.846085 5.574107 4.431469 + 17 C 5.479420 6.913869 6.198804 6.448095 5.217983 + 18 C 3.994106 4.684559 3.965084 4.810309 4.213051 + 19 C 5.913519 7.145136 6.738565 6.638993 5.730313 + 20 H 6.137131 7.787187 6.969622 7.201723 5.730645 + 21 C 4.572511 5.028042 4.776075 5.064728 4.831060 + 22 H 3.590046 3.866404 2.906722 4.399471 4.026929 + 23 C 5.514815 6.309344 6.135624 6.008406 5.557777 + 24 H 6.824315 8.159600 7.819732 7.512047 6.550537 + 25 H 4.643427 4.551956 4.574082 4.864536 5.101610 + 26 H 6.202376 6.825221 6.880970 6.499904 6.280675 + 27 N 5.662326 7.100057 5.681302 6.972234 5.387449 + 28 O 6.355507 7.825711 6.277858 7.716911 6.031286 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.157115 0.000000 + 13 H 2.156811 4.302112 0.000000 + 14 H 6.443320 6.640025 6.643648 0.000000 + 15 H 1.085219 2.485473 2.485005 7.528004 0.000000 + 16 C 6.120984 6.507442 6.211156 3.643694 7.067694 + 17 C 7.106256 7.676879 6.917100 4.740354 7.981968 + 18 C 5.115268 5.338715 5.532090 4.214064 5.999344 + 19 C 7.220687 7.844138 7.006789 5.993462 7.964897 + 20 H 7.961791 8.590147 7.626787 4.811359 8.869089 + 21 C 5.277983 5.586759 5.642805 5.589362 5.981233 + 22 H 4.518917 4.469719 5.272172 3.863457 5.449281 + 23 C 6.388428 6.905755 6.408170 6.353394 7.032434 + 24 H 8.151762 8.864617 7.778382 6.867872 8.850482 + 25 H 4.822553 4.962581 5.461608 6.230745 5.396436 + 26 H 6.805173 7.346427 6.798691 7.421229 7.311815 + 27 N 7.605747 7.858876 7.652285 2.365463 8.658533 + 28 O 8.369409 8.576819 8.399739 2.317566 9.444839 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.407812 0.000000 + 18 C 1.402700 2.428635 0.000000 + 19 C 2.424210 1.391594 2.795500 0.000000 + 20 H 2.156628 1.084899 3.407476 2.158340 0.000000 + 21 C 2.422077 2.794084 1.394423 2.417175 3.878924 + 22 H 2.154568 3.408541 1.081650 3.877078 4.299181 + 23 C 2.801318 2.420292 2.421098 1.398649 3.407976 + 24 H 3.405930 2.145742 3.880866 1.085368 2.481936 + 25 H 3.402288 3.879308 2.146896 3.402828 4.964133 + 26 H 3.886570 3.402508 3.404183 2.157567 4.304584 + 27 N 2.475809 3.076740 3.644587 4.450703 2.847236 + 28 O 3.692534 4.252401 4.804137 5.637175 3.865220 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.153183 0.000000 + 23 C 1.395793 3.401876 0.000000 + 24 H 3.402170 4.962433 2.158336 0.000000 + 25 H 1.085229 2.473351 2.156189 4.302185 0.000000 + 26 H 2.156016 4.298382 1.085255 2.487296 2.486782 + 27 N 4.861213 3.862834 5.190994 5.151203 5.772345 + 28 O 6.064862 4.885717 6.418362 6.272246 6.944425 + 26 27 28 + 26 H 0.000000 + 27 N 6.263434 0.000000 + 28 O 7.489481 1.229113 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.713698 -1.736989 0.040059 + 2 6 0 -0.426132 -2.227699 -0.021954 + 3 6 0 -2.007088 -1.030312 -0.119358 + 4 6 0 1.902917 -0.970423 0.091921 + 5 6 0 2.657428 -0.742498 -1.079228 + 6 6 0 2.349296 -0.424245 1.314022 + 7 6 0 3.821558 0.018420 -1.024371 + 8 1 0 2.319117 -1.169513 -2.017735 + 9 6 0 3.516243 0.332728 1.355994 + 10 1 0 1.767910 -0.597124 2.213238 + 11 6 0 4.255392 0.557982 0.190477 + 12 1 0 4.394331 0.189282 -1.930348 + 13 1 0 3.850228 0.751226 2.300058 + 14 1 0 -1.021682 -3.134059 -0.003657 + 15 1 0 5.164376 1.149566 0.228925 + 16 6 0 -1.855386 0.410699 -0.130676 + 17 6 0 -2.812518 1.225648 0.503115 + 18 6 0 -0.750893 1.002524 -0.761079 + 19 6 0 -2.661050 2.608965 0.498074 + 20 1 0 -3.663401 0.762193 0.991187 + 21 6 0 -0.604131 2.389174 -0.752329 + 22 1 0 -0.020721 0.379653 -1.259925 + 23 6 0 -1.554497 3.195804 -0.124324 + 24 1 0 -3.404521 3.230587 0.986810 + 25 1 0 0.254318 2.837599 -1.241924 + 26 1 0 -1.436757 4.274643 -0.119759 + 27 7 0 -2.972612 -1.797142 -0.047739 + 28 8 0 -3.332991 -2.969091 0.038155 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6403726 0.3226313 0.2374364 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1023.1980361499 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1023.1820143705 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.494827324 A.U. after 16 cycles + Convg = 0.7329D-08 -V/T = 2.0070 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2120579412D+00 E2= -0.1083025993D+00 + alpha-beta T2 = 0.1074422126D+01 E2= -0.5641132072D+00 + beta-beta T2 = 0.2120579412D+00 E2= -0.1083025993D+00 + E2(B2PLYPD) = -0.7807184058D+00 E(B2PLYPD) = -0.70727554572942D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.64D-03 Max=1.84D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.07D-03 Max=6.43D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=1.35D-03 Max=5.43D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=9.34D-04 Max=2.55D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=6.61D-04 Max=1.99D-02 + LinEq1: Iter= 5 NonCon= 1 RMS=3.24D-04 Max=1.16D-02 + LinEq1: Iter= 6 NonCon= 1 RMS=2.83D-04 Max=1.01D-02 + LinEq1: Iter= 7 NonCon= 1 RMS=1.29D-04 Max=2.43D-03 + LinEq1: Iter= 8 NonCon= 1 RMS=8.02D-05 Max=3.47D-03 + LinEq1: Iter= 9 NonCon= 1 RMS=3.47D-05 Max=1.44D-03 + LinEq1: Iter= 10 NonCon= 1 RMS=1.90D-05 Max=4.19D-04 + LinEq1: Iter= 11 NonCon= 1 RMS=7.68D-06 Max=2.55D-04 + LinEq1: Iter= 12 NonCon= 1 RMS=3.01D-06 Max=7.30D-05 + LinEq1: Iter= 13 NonCon= 1 RMS=1.32D-06 Max=4.27D-05 + LinEq1: Iter= 14 NonCon= 1 RMS=5.03D-07 Max=1.71D-05 + LinEq1: Iter= 15 NonCon= 1 RMS=3.47D-07 Max=1.53D-05 + LinEq1: Iter= 16 NonCon= 1 RMS=1.44D-07 Max=4.79D-06 + LinEq1: Iter= 17 NonCon= 1 RMS=6.72D-08 Max=1.85D-06 + LinEq1: Iter= 18 NonCon= 1 RMS=2.72D-08 Max=5.60D-07 + LinEq1: Iter= 19 NonCon= 1 RMS=1.43D-08 Max=4.07D-07 + LinEq1: Iter= 20 NonCon= 1 RMS=6.68D-09 Max=2.07D-07 + LinEq1: Iter= 21 NonCon= 1 RMS=3.19D-09 Max=5.34D-08 + LinEq1: Iter= 22 NonCon= 1 RMS=9.40D-10 Max=2.85D-08 + LinEq1: Iter= 23 NonCon= 1 RMS=3.90D-10 Max=7.48D-09 + LinEq1: Iter= 24 NonCon= 1 RMS=1.89D-10 Max=4.26D-09 + LinEq1: Iter= 25 NonCon= 1 RMS=8.57D-11 Max=2.45D-09 + LinEq1: Iter= 26 NonCon= 0 RMS=3.77D-11 Max=6.18D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000428897 0.000490212 -0.000093340 + 2 6 -0.001979906 0.001228738 -0.000005085 + 3 6 0.001476970 -0.000918712 0.000049121 + 4 6 -0.000140677 -0.000135483 0.000024560 + 5 6 0.000025094 -0.000007360 -0.000053410 + 6 6 0.000038428 0.000052457 0.000052588 + 7 6 -0.000010069 -0.000024802 0.000023020 + 8 1 0.000000267 0.000001669 -0.000000658 + 9 6 -0.000011602 -0.000018351 -0.000011474 + 10 1 0.000002251 -0.000007445 -0.000002442 + 11 6 0.000039301 0.000038364 -0.000003422 + 12 1 0.000002465 0.000002823 -0.000002583 + 13 1 0.000003038 -0.000002040 0.000003266 + 14 1 -0.000239311 -0.000291719 -0.000016546 + 15 1 0.000001815 -0.000000235 -0.000001695 + 16 6 0.000177931 0.000087113 0.000011746 + 17 6 0.000052098 -0.000020607 -0.000002491 + 18 6 -0.000056377 0.000011225 -0.000005714 + 19 6 0.000009068 0.000008075 0.000019721 + 20 1 -0.000002020 0.000021807 0.000019070 + 21 6 0.000008564 0.000010752 -0.000041325 + 22 1 0.000063025 -0.000020135 0.000022597 + 23 6 -0.000002376 -0.000009001 0.000005966 + 24 1 0.000005504 -0.000003813 0.000000717 + 25 1 0.000004242 -0.000005409 0.000010343 + 26 1 0.000001291 -0.000002934 0.000002050 + 27 7 0.000358438 -0.000582550 -0.000017781 + 28 8 -0.000256348 0.000097362 0.000013200 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001979906 RMS 0.000339564 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.001693266 RMS 0.000185662 + Search for a saddle point. + Step number 2 out of a maximum of 154 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swaping is turned off. + Update second derivatives using D2CorX and points 1 2 + Eigenvalues --- -0.03842 0.00045 0.00130 0.00273 0.00577 + Eigenvalues --- 0.00642 0.01357 0.01465 0.01578 0.01615 + Eigenvalues --- 0.01651 0.01677 0.01688 0.02030 0.02204 + Eigenvalues --- 0.02294 0.02303 0.02334 0.02446 0.02536 + Eigenvalues --- 0.02566 0.02580 0.02589 0.02634 0.02635 + Eigenvalues --- 0.02648 0.03569 0.03748 0.05759 0.08254 + Eigenvalues --- 0.10969 0.11058 0.11063 0.11507 0.11553 + Eigenvalues --- 0.11978 0.12044 0.12561 0.12564 0.12971 + Eigenvalues --- 0.13016 0.15637 0.15905 0.19333 0.19475 + Eigenvalues --- 0.19494 0.19517 0.19598 0.19656 0.26428 + Eigenvalues --- 0.30011 0.30795 0.32684 0.34993 0.35746 + Eigenvalues --- 0.36471 0.36513 0.36646 0.36684 0.36761 + Eigenvalues --- 0.36771 0.36812 0.36882 0.37198 0.38916 + Eigenvalues --- 0.41901 0.42069 0.43280 0.43633 0.46146 + Eigenvalues --- 0.47127 0.47401 0.47489 0.51338 0.51381 + Eigenvalues --- 0.62559 0.65545 0.868161000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + Eigenvectors required to have negative eigenvalues: + R3 A3 R5 A26 A27 + 1 0.77761 0.28012 0.27356 0.22621 0.21968 + A7 A47 A5 R20 A6 + 1 0.19683 0.19459 -0.13722 0.10236 -0.09348 + RFO step: Lambda0=6.396804134D-05 Lambda=-3.64838174D-05. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.04461156 RMS(Int)= 0.00034419 + Iteration 2 RMS(Cart)= 0.00062134 RMS(Int)= 0.00001893 + Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001893 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.34802 0.00052 0.00000 -0.00141 -0.00141 2.34661 + R2 2.67552 -0.00009 0.00000 0.00090 0.00090 2.67642 + R3 3.75226 -0.00169 0.00000 0.02393 0.02393 3.77619 + R4 2.04972 0.00048 0.00000 -0.00167 -0.00167 2.04806 + R5 4.39546 -0.00036 0.00000 0.01616 0.01616 4.41162 + R6 2.73825 0.00008 0.00000 -0.00042 -0.00042 2.73783 + R7 2.33394 0.00041 0.00000 -0.00477 -0.00476 2.32918 + R8 2.66768 0.00005 0.00000 -0.00034 -0.00034 2.66734 + R9 2.66652 0.00008 0.00000 -0.00022 -0.00022 2.66630 + R10 2.63019 0.00002 0.00000 0.00015 0.00015 2.63034 + R11 2.05067 0.00000 0.00000 0.00002 0.00002 2.05069 + R12 2.62973 0.00000 0.00000 0.00012 0.00012 2.62986 + R13 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 + R14 2.64237 0.00001 0.00000 -0.00005 -0.00005 2.64232 + R15 2.05108 0.00000 0.00000 0.00003 0.00003 2.05111 + R16 2.64259 0.00001 0.00000 -0.00009 -0.00009 2.64250 + R17 2.05098 0.00000 0.00000 0.00003 0.00003 2.05101 + R18 2.05077 0.00000 0.00000 0.00001 0.00001 2.05078 + R19 4.47008 -0.00045 0.00000 0.01680 0.01680 4.48688 + R20 4.37957 0.00017 0.00000 0.05391 0.05390 4.43347 + R21 2.66038 -0.00003 0.00000 -0.00058 -0.00058 2.65980 + R22 2.65072 0.00001 0.00000 -0.00002 -0.00002 2.65070 + R23 2.62973 0.00000 0.00000 0.00034 0.00034 2.63007 + R24 2.05016 0.00000 0.00000 0.00002 0.00002 2.05019 + R25 2.63508 -0.00001 0.00000 -0.00018 -0.00018 2.63490 + R26 2.04402 0.00004 0.00000 0.00019 0.00019 2.04421 + R27 2.64306 0.00000 0.00000 -0.00014 -0.00014 2.64292 + R28 2.05105 -0.00001 0.00000 -0.00003 -0.00003 2.05102 + R29 2.63767 0.00000 0.00000 0.00018 0.00018 2.63785 + R30 2.05079 0.00000 0.00000 -0.00005 -0.00005 2.05074 + R31 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 + R32 2.32269 0.00001 0.00000 -0.00166 -0.00165 2.32104 + A1 2.97518 0.00013 0.00000 -0.00193 -0.00193 2.97325 + A2 2.08828 -0.00043 0.00000 -0.01117 -0.01117 2.07711 + A3 2.55504 -0.00008 0.00000 0.01350 0.01350 2.56854 + A4 2.11382 -0.00034 0.00000 -0.01294 -0.01294 2.10088 + A5 1.81851 0.00003 0.00000 -0.00042 -0.00042 1.81809 + A6 2.59730 -0.00019 0.00000 -0.01533 -0.01533 2.58197 + A7 2.34584 0.00030 0.00000 0.01247 0.01243 2.35826 + A8 2.10129 0.00002 0.00000 0.00028 0.00028 2.10157 + A9 2.10250 0.00002 0.00000 -0.00012 -0.00012 2.10238 + A10 2.07939 -0.00004 0.00000 -0.00015 -0.00015 2.07923 + A11 2.09741 -0.00001 0.00000 0.00009 0.00009 2.09750 + A12 2.07983 0.00001 0.00000 0.00014 0.00014 2.07996 + A13 2.10595 0.00000 0.00000 -0.00023 -0.00023 2.10571 + A14 2.09665 0.00002 0.00000 0.00016 0.00016 2.09681 + A15 2.07917 -0.00001 0.00000 -0.00008 -0.00008 2.07909 + A16 2.10735 0.00000 0.00000 -0.00008 -0.00008 2.10727 + A17 2.09984 0.00003 0.00000 0.00010 0.00010 2.09993 + A18 2.08811 -0.00001 0.00000 -0.00001 -0.00001 2.08810 + A19 2.09524 -0.00002 0.00000 -0.00009 -0.00009 2.09515 + A20 2.10102 0.00002 0.00000 0.00002 0.00002 2.10103 + A21 2.08752 -0.00001 0.00000 -0.00008 -0.00008 2.08744 + A22 2.09464 -0.00001 0.00000 0.00006 0.00006 2.09470 + A23 2.09206 -0.00002 0.00000 -0.00022 -0.00022 2.09184 + A24 2.09556 0.00001 0.00000 0.00010 0.00010 2.09566 + A25 2.09556 0.00001 0.00000 0.00011 0.00011 2.09568 + A26 1.55105 -0.00051 0.00000 0.00145 0.00146 1.55251 + A27 2.08106 -0.00048 0.00000 -0.00299 -0.00300 2.07805 + A28 1.06330 0.00017 0.00000 -0.00756 -0.00758 1.05572 + A29 2.09553 0.00008 0.00000 0.00091 0.00091 2.09644 + A30 2.10079 -0.00008 0.00000 -0.00153 -0.00153 2.09926 + A31 2.08682 0.00000 0.00000 0.00060 0.00060 2.08742 + A32 2.09417 -0.00001 0.00000 -0.00040 -0.00040 2.09376 + A33 2.08113 0.00003 0.00000 0.00058 0.00058 2.08170 + A34 2.10789 -0.00002 0.00000 -0.00017 -0.00017 2.10772 + A35 2.09396 0.00001 0.00000 -0.00011 -0.00011 2.09385 + A36 2.08961 0.00000 0.00000 -0.00049 -0.00049 2.08912 + A37 2.09958 -0.00002 0.00000 0.00061 0.00061 2.10020 + A38 2.09995 0.00001 0.00000 -0.00009 -0.00009 2.09986 + A39 2.08648 -0.00001 0.00000 0.00009 0.00009 2.08658 + A40 2.09672 0.00000 0.00000 0.00000 0.00000 2.09673 + A41 2.10115 -0.00002 0.00000 -0.00036 -0.00036 2.10080 + A42 2.08441 0.00001 0.00000 0.00020 0.00020 2.08461 + A43 2.09761 0.00001 0.00000 0.00016 0.00016 2.09778 + A44 2.09028 0.00000 0.00000 0.00036 0.00036 2.09064 + A45 2.09562 0.00000 0.00000 -0.00019 -0.00019 2.09543 + A46 2.09729 0.00000 0.00000 -0.00018 -0.00018 2.09712 + A47 2.54148 0.00021 0.00000 0.01882 0.01884 2.56032 + D1 -0.04809 -0.00001 0.00000 0.01484 0.01480 -0.03329 + D2 -3.11186 -0.00001 0.00000 0.01671 0.01675 -3.09511 + D3 -1.66678 -0.00002 0.00000 -0.02999 -0.02999 -1.69677 + D4 1.47460 -0.00002 0.00000 -0.03037 -0.03037 1.44423 + D5 0.00903 0.00000 0.00000 -0.00470 -0.00472 0.00432 + D6 -3.03968 -0.00002 0.00000 0.00257 0.00251 -3.03717 + D7 3.04408 -0.00001 0.00000 -0.00310 -0.00313 3.04094 + D8 3.01453 0.00002 0.00000 -0.00336 -0.00334 3.01119 + D9 3.02598 0.00003 0.00000 -0.00870 -0.00857 3.01741 + D10 -2.53660 0.00002 0.00000 0.03885 0.03891 -2.49769 + D11 0.59516 0.00000 0.00000 0.03630 0.03636 0.63152 + D12 -2.50595 0.00002 0.00000 0.04230 0.04229 -2.46366 + D13 0.62581 0.00000 0.00000 0.03976 0.03974 0.66555 + D14 0.47880 0.00001 0.00000 0.02739 0.02735 0.50615 + D15 -2.67263 0.00000 0.00000 0.02484 0.02480 -2.64783 + D16 -0.02634 0.00000 0.00000 -0.00308 -0.00313 -0.02947 + D17 -3.05655 0.00002 0.00000 0.00789 0.00799 -3.04857 + D18 3.13493 0.00000 0.00000 -0.00058 -0.00058 3.13436 + D19 -0.00935 0.00000 0.00000 -0.00059 -0.00059 -0.00994 + D20 -0.00644 0.00000 0.00000 -0.00021 -0.00021 -0.00665 + D21 3.13245 0.00000 0.00000 -0.00022 -0.00022 3.13223 + D22 -3.13698 0.00000 0.00000 0.00052 0.00052 -3.13647 + D23 -0.00280 0.00000 0.00000 0.00034 0.00034 -0.00246 + D24 0.00439 0.00000 0.00000 0.00015 0.00015 0.00454 + D25 3.13858 0.00001 0.00000 -0.00004 -0.00004 3.13854 + D26 0.00449 0.00000 0.00000 0.00002 0.00002 0.00451 + D27 -3.14023 0.00000 0.00000 0.00003 0.00003 -3.14019 + D28 -3.13436 0.00000 0.00000 0.00003 0.00003 -3.13433 + D29 0.00410 0.00000 0.00000 0.00005 0.00005 0.00415 + D30 -0.00039 0.00000 0.00000 0.00010 0.00010 -0.00028 + D31 3.13849 0.00000 0.00000 -0.00006 -0.00006 3.13843 + D32 -3.13445 0.00000 0.00000 0.00029 0.00029 -3.13416 + D33 0.00443 0.00000 0.00000 0.00013 0.00013 0.00456 + D34 -0.00042 0.00001 0.00000 0.00023 0.00023 -0.00019 + D35 3.14016 0.00000 0.00000 0.00006 0.00006 3.14022 + D36 -3.13887 0.00000 0.00000 0.00021 0.00021 -3.13866 + D37 0.00171 0.00000 0.00000 0.00004 0.00004 0.00175 + D38 -0.00164 0.00000 0.00000 -0.00029 -0.00029 -0.00193 + D39 3.14096 0.00000 0.00000 -0.00012 -0.00012 3.14084 + D40 -3.14051 0.00000 0.00000 -0.00013 -0.00013 -3.14064 + D41 0.00209 0.00000 0.00000 0.00005 0.00005 0.00214 + D42 3.13495 -0.00001 0.00000 -0.00236 -0.00236 3.13259 + D43 -0.00713 0.00000 0.00000 -0.00200 -0.00200 -0.00913 + D44 0.00311 0.00001 0.00000 0.00018 0.00018 0.00329 + D45 -3.13896 0.00001 0.00000 0.00054 0.00054 -3.13842 + D46 -3.12733 0.00000 0.00000 0.00213 0.00213 -3.12520 + D47 0.02367 -0.00002 0.00000 0.00070 0.00070 0.02437 + D48 0.00447 -0.00001 0.00000 -0.00040 -0.00040 0.00407 + D49 -3.12772 -0.00003 0.00000 -0.00183 -0.00183 -3.12954 + D50 -0.00991 0.00000 0.00000 0.00008 0.00008 -0.00983 + D51 3.13901 0.00000 0.00000 0.00008 0.00008 3.13910 + D52 3.13217 0.00000 0.00000 -0.00028 -0.00029 3.13189 + D53 -0.00209 -0.00001 0.00000 -0.00028 -0.00028 -0.00237 + D54 -0.00531 0.00001 0.00000 0.00036 0.00036 -0.00495 + D55 3.14052 -0.00001 0.00000 -0.00051 -0.00051 3.14001 + D56 3.12682 0.00003 0.00000 0.00180 0.00180 3.12862 + D57 -0.01054 0.00001 0.00000 0.00092 0.00092 -0.00961 + D58 0.00909 -0.00001 0.00000 -0.00012 -0.00012 0.00897 + D59 -3.13404 0.00000 0.00000 0.00011 0.00011 -3.13393 + D60 -3.13988 -0.00001 0.00000 -0.00012 -0.00012 -3.14000 + D61 0.00018 0.00000 0.00000 0.00011 0.00011 0.00028 + D62 -0.00144 0.00000 0.00000 -0.00010 -0.00010 -0.00155 + D63 -3.14150 -0.00001 0.00000 -0.00033 -0.00033 3.14136 + D64 3.13588 0.00002 0.00000 0.00078 0.00078 3.13666 + D65 -0.00417 0.00001 0.00000 0.00055 0.00055 -0.00362 + Item Value Threshold Converged? + Maximum Force 0.001693 0.000450 NO + RMS Force 0.000186 0.000300 YES + Maximum Displacement 0.172071 0.001800 NO + RMS Displacement 0.044680 0.001200 NO + Predicted change in Energy= 1.353635D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.767987 -1.721845 -0.008577 + 2 6 0 -0.345940 -2.265744 -0.081639 + 3 6 0 -1.981000 -1.119446 -0.156963 + 4 6 0 1.917045 -0.896972 0.063205 + 5 6 0 2.672441 -0.621503 -1.096886 + 6 6 0 2.321333 -0.339298 1.294596 + 7 6 0 3.795938 0.196801 -1.022343 + 8 1 0 2.367165 -1.057174 -2.042726 + 9 6 0 3.447999 0.475268 1.356415 + 10 1 0 1.739117 -0.548746 2.185462 + 11 6 0 4.188048 0.747538 0.201607 + 12 1 0 4.369680 0.403891 -1.920133 + 13 1 0 3.749453 0.902073 2.307697 + 14 1 0 -0.908853 -3.191874 -0.082333 + 15 1 0 5.065408 1.383980 0.255403 + 16 6 0 -1.865089 0.324492 -0.131994 + 17 6 0 -2.817892 1.097670 0.557520 + 18 6 0 -0.796080 0.959533 -0.781209 + 19 6 0 -2.697473 2.483879 0.588471 + 20 1 0 -3.640916 0.600786 1.060285 + 21 6 0 -0.680029 2.348306 -0.736520 + 22 1 0 -0.069115 0.367668 -1.321028 + 23 6 0 -1.626293 3.113880 -0.053153 + 24 1 0 -3.437294 3.073733 1.120192 + 25 1 0 0.151249 2.830573 -1.240566 + 26 1 0 -1.532518 4.194577 -0.020376 + 27 7 0 -2.914870 -1.921767 -0.099113 + 28 8 0 -3.252733 -3.100965 -0.036564 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.241772 0.000000 + 3 C 2.818126 1.998273 0.000000 + 4 C 1.416299 2.648701 3.910592 0.000000 + 5 C 2.454000 3.583975 4.773460 1.411495 0.000000 + 6 C 2.454095 3.566449 4.607139 1.410947 2.433538 + 7 C 3.725240 4.909603 5.987855 2.430019 1.391914 + 8 H 2.671501 3.559135 4.739886 2.159448 1.085180 + 9 C 3.724644 4.896439 5.857257 2.428838 2.796978 + 10 H 2.670780 3.526371 4.433050 2.157984 3.413239 + 11 C 4.223606 5.451343 6.455336 2.807316 2.420211 + 12 H 4.598368 5.722244 6.764648 3.411934 2.147041 + 13 H 4.597740 5.702301 6.557376 3.410576 3.882323 + 14 H 2.231192 1.083784 2.334529 3.643275 4.523471 + 15 H 5.308828 6.535806 7.489262 3.892540 3.402490 + 16 C 3.337037 3.003277 1.448799 3.979274 4.734460 + 17 C 4.596592 4.222750 2.475172 5.161645 5.986349 + 18 C 3.198914 3.330831 2.473029 3.394215 3.824914 + 19 C 5.482152 5.342066 3.748727 5.744548 6.428048 + 20 H 5.096617 4.514182 2.682575 5.841950 6.782761 + 21 C 4.380957 4.672252 3.748829 4.232752 4.493183 + 22 H 2.605634 2.923623 2.687352 2.731346 2.923154 + 23 C 5.396184 5.529961 4.249429 5.353104 5.789783 + 24 H 6.477351 6.285768 4.618947 6.749272 7.476568 + 25 H 4.756329 5.250024 4.617719 4.325789 4.277135 + 26 H 6.347953 6.568673 5.334664 6.150638 6.483455 + 27 N 3.689391 2.591916 1.232550 4.942060 5.822739 + 28 O 4.250758 3.024743 2.357587 5.620867 6.509970 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.798226 0.000000 + 8 H 3.413966 2.157551 0.000000 + 9 C 1.391660 2.420143 3.882105 0.000000 + 10 H 1.084659 3.882830 4.304709 2.157823 0.000000 + 11 C 2.420839 1.398254 3.407291 1.398351 3.407829 + 12 H 3.883625 1.085400 2.481895 3.404462 4.968228 + 13 H 2.146370 3.404224 4.967449 1.085346 2.482190 + 14 H 4.524072 5.873823 4.374057 5.873677 4.375016 + 15 H 3.402874 2.157216 4.303620 2.157311 4.304040 + 16 C 4.472350 5.732038 4.844778 5.519692 4.373037 + 17 C 5.387002 6.859321 6.187846 6.347205 5.111479 + 18 C 3.964113 4.661174 3.957859 4.776626 4.183691 + 19 C 5.801495 7.070349 6.716606 6.510843 5.606293 + 20 H 6.040453 7.733520 6.962365 7.096207 5.615354 + 21 C 4.511854 4.974430 4.752774 4.992921 4.773171 + 22 H 3.613244 3.880341 2.913156 4.421580 4.050308 + 23 C 5.415221 6.232918 6.107683 5.890466 5.454558 + 24 H 6.696341 8.073837 7.794881 7.363089 6.407213 + 25 H 4.602651 4.502015 4.546242 4.812518 5.067425 + 26 H 6.094042 6.736364 6.846774 6.366660 6.169962 + 27 N 5.644861 7.097579 5.694299 6.953448 5.363215 + 28 O 6.361525 7.844156 6.307537 7.722023 6.030737 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.157050 0.000000 + 13 H 2.156818 4.302025 0.000000 + 14 H 6.448099 6.646047 6.646236 0.000000 + 15 H 1.085224 2.485472 2.485132 7.532880 0.000000 + 16 C 6.077066 6.486609 6.148884 3.644405 7.021708 + 17 C 7.023708 7.634218 6.799367 4.738568 7.894280 + 18 C 5.084526 5.318925 5.496045 4.211333 5.967559 + 19 C 7.111606 7.782293 6.857164 5.988598 7.847485 + 20 H 7.877280 8.549345 7.500957 4.811861 8.778456 + 21 C 5.209676 5.539066 5.565893 5.583361 5.909643 + 22 H 4.537197 4.479189 5.294780 3.861329 5.466383 + 23 C 6.282598 6.839689 6.274101 6.346503 6.918570 + 24 H 8.025012 8.793206 7.601026 6.862719 8.712006 + 25 H 4.765989 4.913833 5.408914 6.223760 5.336620 + 26 H 6.682532 7.267346 6.645278 7.412992 7.176917 + 27 N 7.593884 7.860628 7.627582 2.374354 8.645142 + 28 O 8.380509 8.598431 8.399433 2.346089 9.454704 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.407504 0.000000 + 18 C 1.402689 2.428786 0.000000 + 19 C 2.423816 1.391774 2.795523 0.000000 + 20 H 2.156716 1.084912 3.407769 2.158409 0.000000 + 21 C 2.421909 2.794475 1.394330 2.417449 3.879327 + 22 H 2.154342 3.408463 1.081752 3.877215 4.299157 + 23 C 2.800701 2.420317 2.420853 1.398574 3.407945 + 24 H 3.405601 2.145946 3.880873 1.085353 2.482039 + 25 H 3.402204 3.879673 2.146912 3.403056 4.964511 + 26 H 3.885952 3.402497 3.403927 2.157384 4.304475 + 27 N 2.479678 3.091532 3.640936 4.464275 2.869602 + 28 O 3.697083 4.262694 4.803883 5.647076 3.880299 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.153553 0.000000 + 23 C 1.395890 3.402057 0.000000 + 24 H 3.402371 4.962557 2.158257 0.000000 + 25 H 1.085204 2.474052 2.156355 4.302318 0.000000 + 26 H 2.155995 4.298660 1.085253 2.487038 2.486854 + 27 N 4.861515 3.851352 5.198104 5.168622 5.769639 + 28 O 6.066573 4.880235 6.424164 6.284827 6.944052 + 26 27 28 + 26 H 0.000000 + 27 N 6.271106 0.000000 + 28 O 7.495622 1.228239 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.670814 -1.759087 0.049348 + 2 6 0 -0.473477 -2.237518 -0.011457 + 3 6 0 -2.037143 -0.998473 -0.124631 + 4 6 0 1.866937 -1.002427 0.100914 + 5 6 0 2.638956 -0.806034 -1.064305 + 6 6 0 2.302142 -0.434557 1.317011 + 7 6 0 3.809168 -0.054326 -1.009868 + 8 1 0 2.309486 -1.249833 -1.998171 + 9 6 0 3.475311 0.312865 1.358846 + 10 1 0 1.707290 -0.583159 2.211748 + 11 6 0 4.231813 0.507134 0.198953 + 12 1 0 4.395429 0.092229 -1.911485 + 13 1 0 3.800429 0.748204 2.298396 + 14 1 0 -1.090634 -3.128092 0.012725 + 15 1 0 5.145504 1.091448 0.237125 + 16 6 0 -1.835334 0.436111 -0.140773 + 17 6 0 -2.741229 1.284256 0.523360 + 18 6 0 -0.729487 0.987332 -0.804697 + 19 6 0 -2.538371 2.661140 0.514868 + 20 1 0 -3.593093 0.852006 1.037676 + 21 6 0 -0.530856 2.367432 -0.799543 + 22 1 0 -0.038410 0.337877 -1.325088 + 23 6 0 -1.430668 3.207423 -0.141317 + 24 1 0 -3.242391 3.309122 1.027184 + 25 1 0 0.328377 2.784567 -1.314696 + 26 1 0 -1.272636 4.281106 -0.139294 + 27 7 0 -3.017287 -1.741714 -0.046612 + 28 8 0 -3.424975 -2.896388 0.048737 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6407526 0.3261947 0.2399034 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1024.7934893725 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1024.7773914227 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.495330817 A.U. after 15 cycles + Convg = 0.3494D-08 -V/T = 2.0070 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + + **** Warning!!: The largest alpha MO coefficient is 0.10172905D+02 + + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2114946621D+00 E2= -0.1082083536D+00 + alpha-beta T2 = 0.1070796236D+01 E2= -0.5637909799D+00 + beta-beta T2 = 0.2114946621D+00 E2= -0.1082083536D+00 + E2(B2PLYPD) = -0.7802076871D+00 E(B2PLYPD) = -0.70727553850408D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.57D-03 Max=1.74D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.00D-03 Max=6.14D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=1.29D-03 Max=5.10D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=8.90D-04 Max=2.50D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=6.31D-04 Max=1.96D-02 + LinEq1: Iter= 5 NonCon= 1 RMS=3.05D-04 Max=1.09D-02 + LinEq1: Iter= 6 NonCon= 1 RMS=2.68D-04 Max=1.02D-02 + LinEq1: Iter= 7 NonCon= 1 RMS=1.25D-04 Max=2.28D-03 + LinEq1: Iter= 8 NonCon= 1 RMS=7.74D-05 Max=3.39D-03 + LinEq1: Iter= 9 NonCon= 1 RMS=3.34D-05 Max=1.40D-03 + LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-05 Max=3.92D-04 + LinEq1: Iter= 11 NonCon= 1 RMS=7.41D-06 Max=2.49D-04 + LinEq1: Iter= 12 NonCon= 1 RMS=2.89D-06 Max=6.81D-05 + LinEq1: Iter= 13 NonCon= 1 RMS=1.22D-06 Max=4.00D-05 + LinEq1: Iter= 14 NonCon= 1 RMS=4.37D-07 Max=1.55D-05 + LinEq1: Iter= 15 NonCon= 1 RMS=2.89D-07 Max=1.13D-05 + LinEq1: Iter= 16 NonCon= 1 RMS=1.23D-07 Max=4.55D-06 + LinEq1: Iter= 17 NonCon= 1 RMS=6.01D-08 Max=2.18D-06 + LinEq1: Iter= 18 NonCon= 1 RMS=2.51D-08 Max=5.60D-07 + LinEq1: Iter= 19 NonCon= 1 RMS=1.31D-08 Max=3.63D-07 + LinEq1: Iter= 20 NonCon= 1 RMS=6.08D-09 Max=1.98D-07 + LinEq1: Iter= 21 NonCon= 1 RMS=3.02D-09 Max=4.95D-08 + LinEq1: Iter= 22 NonCon= 1 RMS=9.02D-10 Max=2.63D-08 + LinEq1: Iter= 23 NonCon= 1 RMS=3.76D-10 Max=7.63D-09 + LinEq1: Iter= 24 NonCon= 1 RMS=1.74D-10 Max=3.76D-09 + LinEq1: Iter= 25 NonCon= 1 RMS=7.83D-11 Max=2.31D-09 + LinEq1: Iter= 26 NonCon= 0 RMS=3.55D-11 Max=5.97D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000136348 0.000012051 -0.000009985 + 2 6 0.000092142 0.000182708 0.000021132 + 3 6 -0.000097204 -0.000015871 0.000023295 + 4 6 0.000007813 0.000015822 -0.000035554 + 5 6 -0.000006190 -0.000011566 -0.000005355 + 6 6 -0.000002026 -0.000002395 -0.000003360 + 7 6 0.000005490 -0.000006730 -0.000002101 + 8 1 -0.000004502 0.000003856 0.000000083 + 9 6 -0.000001055 0.000002524 0.000004055 + 10 1 0.000002375 -0.000005554 -0.000001716 + 11 6 -0.000010145 -0.000001421 -0.000001684 + 12 1 -0.000002490 -0.000000227 -0.000002579 + 13 1 0.000002698 -0.000002952 -0.000002670 + 14 1 -0.000079296 -0.000053754 -0.000018172 + 15 1 0.000001645 -0.000002665 -0.000003706 + 16 6 0.000084354 -0.000037975 -0.000033690 + 17 6 -0.000000973 0.000014979 0.000004957 + 18 6 -0.000001809 0.000026716 0.000034465 + 19 6 0.000007169 -0.000016713 0.000004632 + 20 1 0.000002949 0.000008373 0.000005034 + 21 6 0.000005621 0.000015635 -0.000005687 + 22 1 0.000042584 -0.000054417 0.000015705 + 23 6 0.000000527 -0.000000150 -0.000001991 + 24 1 0.000003186 0.000001582 0.000002484 + 25 1 0.000003230 0.000001979 0.000007211 + 26 1 0.000001042 0.000000852 -0.000000500 + 27 7 0.000136554 0.000016854 0.000000106 + 28 8 -0.000057343 -0.000091539 0.000005590 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000182708 RMS 0.000039552 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000190613 RMS 0.000040262 + Search for a saddle point. + Step number 3 out of a maximum of 154 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swaping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + Eigenvalues --- -0.03823 0.00045 0.00145 0.00282 0.00578 + Eigenvalues --- 0.00642 0.01357 0.01465 0.01578 0.01615 + Eigenvalues --- 0.01651 0.01677 0.01688 0.02030 0.02204 + Eigenvalues --- 0.02294 0.02303 0.02334 0.02446 0.02535 + Eigenvalues --- 0.02565 0.02580 0.02589 0.02633 0.02635 + Eigenvalues --- 0.02648 0.03565 0.03730 0.05758 0.08249 + Eigenvalues --- 0.10962 0.11058 0.11063 0.11506 0.11553 + Eigenvalues --- 0.11978 0.12044 0.12561 0.12564 0.12970 + Eigenvalues --- 0.13016 0.15633 0.15902 0.19333 0.19475 + Eigenvalues --- 0.19494 0.19517 0.19598 0.19656 0.26420 + Eigenvalues --- 0.30011 0.30793 0.32681 0.34993 0.35746 + Eigenvalues --- 0.36471 0.36513 0.36646 0.36684 0.36761 + Eigenvalues --- 0.36771 0.36812 0.36882 0.37198 0.38916 + Eigenvalues --- 0.41901 0.42069 0.43280 0.43633 0.46146 + Eigenvalues --- 0.47127 0.47401 0.47489 0.51338 0.51381 + Eigenvalues --- 0.62549 0.65542 0.868171000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + Eigenvectors required to have negative eigenvalues: + R3 A3 R5 A26 A27 + 1 0.77584 0.28100 0.27228 0.22640 0.21993 + A7 A47 A5 R20 A6 + 1 0.19969 0.19536 -0.13754 0.10070 -0.09563 + RFO step: Lambda0=2.416553604D-08 Lambda=-1.23521386D-06. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00274062 RMS(Int)= 0.00000293 + Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000006 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.34661 -0.00012 0.00000 -0.00022 -0.00022 2.34639 + R2 2.67642 0.00000 0.00000 0.00006 0.00006 2.67648 + R3 3.77619 -0.00015 0.00000 0.00020 0.00020 3.77639 + R4 2.04806 0.00012 0.00000 0.00026 0.00026 2.04832 + R5 4.41162 -0.00002 0.00000 -0.00072 -0.00072 4.41090 + R6 2.73783 -0.00004 0.00000 -0.00009 -0.00009 2.73774 + R7 2.32918 0.00000 0.00000 -0.00022 -0.00022 2.32896 + R8 2.66734 -0.00001 0.00000 -0.00005 -0.00005 2.66729 + R9 2.66630 0.00000 0.00000 -0.00002 -0.00002 2.66628 + R10 2.63034 0.00000 0.00000 0.00002 0.00002 2.63036 + R11 2.05069 0.00000 0.00000 -0.00001 -0.00001 2.05068 + R12 2.62986 0.00000 0.00000 0.00000 0.00000 2.62985 + R13 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 + R14 2.64232 0.00000 0.00000 0.00000 0.00000 2.64231 + R15 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 + R16 2.64250 0.00000 0.00000 0.00000 0.00000 2.64250 + R17 2.05101 0.00000 0.00000 0.00000 0.00000 2.05100 + R18 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 + R19 4.48688 -0.00005 0.00000 -0.00196 -0.00196 4.48492 + R20 4.43347 0.00002 0.00000 -0.00201 -0.00201 4.43145 + R21 2.65980 0.00000 0.00000 0.00008 0.00008 2.65988 + R22 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 + R23 2.63007 -0.00001 0.00000 -0.00006 -0.00006 2.63001 + R24 2.05019 0.00000 0.00000 -0.00001 -0.00001 2.05018 + R25 2.63490 0.00001 0.00000 0.00002 0.00002 2.63492 + R26 2.04421 0.00005 0.00000 0.00000 0.00000 2.04421 + R27 2.64292 0.00001 0.00000 0.00001 0.00001 2.64293 + R28 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 + R29 2.63785 0.00000 0.00000 -0.00003 -0.00003 2.63782 + R30 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 + R31 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 + R32 2.32104 0.00010 0.00000 0.00016 0.00016 2.32119 + A1 2.97325 -0.00005 0.00000 0.00065 0.00065 2.97390 + A2 2.07711 -0.00014 0.00000 0.00029 0.00029 2.07740 + A3 2.56854 0.00010 0.00000 0.00035 0.00035 2.56888 + A4 2.10088 -0.00019 0.00000 -0.00058 -0.00058 2.10030 + A5 1.81809 0.00002 0.00000 -0.00039 -0.00039 1.81770 + A6 2.58197 -0.00016 0.00000 -0.00041 -0.00041 2.58157 + A7 2.35826 0.00017 0.00000 0.00102 0.00102 2.35928 + A8 2.10157 0.00001 0.00000 0.00007 0.00007 2.10164 + A9 2.10238 -0.00002 0.00000 -0.00012 -0.00012 2.10226 + A10 2.07923 0.00001 0.00000 0.00006 0.00006 2.07929 + A11 2.09750 -0.00001 0.00000 -0.00005 -0.00005 2.09746 + A12 2.07996 0.00000 0.00000 0.00003 0.00003 2.07999 + A13 2.10571 0.00000 0.00000 0.00002 0.00002 2.10574 + A14 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 + A15 2.07909 0.00000 0.00000 -0.00003 -0.00003 2.07906 + A16 2.10727 0.00000 0.00000 0.00003 0.00003 2.10729 + A17 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 + A18 2.08810 0.00000 0.00000 0.00001 0.00001 2.08810 + A19 2.09515 0.00000 0.00000 -0.00001 -0.00001 2.09515 + A20 2.10103 -0.00001 0.00000 -0.00004 -0.00004 2.10099 + A21 2.08744 0.00000 0.00000 0.00003 0.00003 2.08748 + A22 2.09470 0.00000 0.00000 0.00001 0.00001 2.09472 + A23 2.09184 0.00001 0.00000 0.00003 0.00003 2.09188 + A24 2.09566 0.00000 0.00000 -0.00003 -0.00003 2.09564 + A25 2.09568 0.00000 0.00000 -0.00001 -0.00001 2.09567 + A26 1.55251 -0.00006 0.00000 0.00055 0.00055 1.55305 + A27 2.07805 -0.00003 0.00000 0.00083 0.00083 2.07888 + A28 1.05572 0.00003 0.00000 0.00040 0.00040 1.05612 + A29 2.09644 0.00007 0.00000 -0.00018 -0.00018 2.09626 + A30 2.09926 -0.00008 0.00000 0.00028 0.00028 2.09954 + A31 2.08742 0.00001 0.00000 -0.00010 -0.00010 2.08732 + A32 2.09376 -0.00001 0.00000 0.00004 0.00004 2.09380 + A33 2.08170 0.00001 0.00000 0.00003 0.00003 2.08173 + A34 2.10772 0.00000 0.00000 -0.00007 -0.00007 2.10765 + A35 2.09385 0.00000 0.00000 0.00006 0.00006 2.09391 + A36 2.08912 -0.00003 0.00000 -0.00005 -0.00005 2.08907 + A37 2.10020 0.00003 0.00000 -0.00001 -0.00001 2.10019 + A38 2.09986 0.00001 0.00000 0.00004 0.00004 2.09990 + A39 2.08658 0.00000 0.00000 -0.00003 -0.00003 2.08655 + A40 2.09673 -0.00001 0.00000 -0.00001 -0.00001 2.09671 + A41 2.10080 -0.00002 0.00000 0.00001 0.00001 2.10080 + A42 2.08461 0.00001 0.00000 -0.00003 -0.00003 2.08458 + A43 2.09778 0.00000 0.00000 0.00002 0.00002 2.09780 + A44 2.09064 0.00000 0.00000 -0.00004 -0.00004 2.09060 + A45 2.09543 0.00000 0.00000 0.00002 0.00002 2.09544 + A46 2.09712 0.00000 0.00000 0.00003 0.00003 2.09714 + A47 2.56032 0.00003 0.00000 0.00029 0.00029 2.56061 + D1 -0.03329 -0.00002 0.00000 0.00251 0.00251 -0.03078 + D2 -3.09511 0.00001 0.00000 0.00135 0.00135 -3.09375 + D3 -1.69677 0.00000 0.00000 -0.00208 -0.00208 -1.69885 + D4 1.44423 0.00000 0.00000 -0.00230 -0.00230 1.44193 + D5 0.00432 -0.00003 0.00000 -0.00055 -0.00055 0.00376 + D6 -3.03717 -0.00005 0.00000 -0.00102 -0.00102 -3.03819 + D7 3.04094 0.00000 0.00000 0.00120 0.00120 3.04214 + D8 3.01119 0.00004 0.00000 0.00135 0.00135 3.01254 + D9 3.01741 0.00001 0.00000 0.00055 0.00055 3.01796 + D10 -2.49769 -0.00004 0.00000 -0.00337 -0.00337 -2.50106 + D11 0.63152 -0.00006 0.00000 -0.00360 -0.00360 0.62792 + D12 -2.46366 -0.00001 0.00000 -0.00347 -0.00347 -2.46713 + D13 0.66555 -0.00003 0.00000 -0.00370 -0.00370 0.66185 + D14 0.50615 -0.00003 0.00000 -0.00288 -0.00288 0.50326 + D15 -2.64783 -0.00005 0.00000 -0.00312 -0.00312 -2.65095 + D16 -0.02947 0.00000 0.00000 0.00011 0.00011 -0.02936 + D17 -3.04857 0.00001 0.00000 -0.00029 -0.00029 -3.04886 + D18 3.13436 0.00000 0.00000 -0.00021 -0.00021 3.13415 + D19 -0.00994 0.00000 0.00000 -0.00007 -0.00007 -0.01001 + D20 -0.00665 0.00000 0.00000 0.00001 0.00001 -0.00664 + D21 3.13223 0.00000 0.00000 0.00015 0.00015 3.13238 + D22 -3.13647 0.00001 0.00000 0.00026 0.00026 -3.13620 + D23 -0.00246 0.00000 0.00000 0.00029 0.00029 -0.00217 + D24 0.00454 0.00000 0.00000 0.00005 0.00005 0.00459 + D25 3.13854 0.00000 0.00000 0.00007 0.00007 3.13862 + D26 0.00451 0.00000 0.00000 -0.00009 -0.00009 0.00442 + D27 -3.14019 0.00000 0.00000 0.00004 0.00004 -3.14015 + D28 -3.13433 0.00000 0.00000 -0.00023 -0.00023 -3.13456 + D29 0.00415 0.00000 0.00000 -0.00010 -0.00010 0.00405 + D30 -0.00028 0.00000 0.00000 -0.00003 -0.00003 -0.00031 + D31 3.13843 0.00000 0.00000 -0.00001 -0.00001 3.13843 + D32 -3.13416 0.00000 0.00000 -0.00005 -0.00005 -3.13422 + D33 0.00456 0.00000 0.00000 -0.00004 -0.00004 0.00452 + D34 -0.00019 0.00000 0.00000 0.00011 0.00011 -0.00008 + D35 3.14022 0.00000 0.00000 0.00006 0.00006 3.14028 + D36 -3.13866 0.00000 0.00000 -0.00002 -0.00002 -3.13868 + D37 0.00175 0.00000 0.00000 -0.00007 -0.00007 0.00168 + D38 -0.00193 0.00000 0.00000 -0.00005 -0.00005 -0.00198 + D39 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 + D40 -3.14064 0.00000 0.00000 -0.00007 -0.00007 -3.14071 + D41 0.00214 0.00000 0.00000 -0.00002 -0.00002 0.00211 + D42 3.13259 -0.00001 0.00000 -0.00008 -0.00008 3.13250 + D43 -0.00913 -0.00001 0.00000 -0.00006 -0.00006 -0.00919 + D44 0.00329 0.00001 0.00000 0.00014 0.00014 0.00344 + D45 -3.13842 0.00001 0.00000 0.00017 0.00017 -3.13826 + D46 -3.12520 0.00001 0.00000 0.00006 0.00006 -3.12514 + D47 0.02437 -0.00001 0.00000 -0.00010 -0.00010 0.02426 + D48 0.00407 -0.00001 0.00000 -0.00017 -0.00017 0.00390 + D49 -3.12954 -0.00003 0.00000 -0.00034 -0.00034 -3.12988 + D50 -0.00983 -0.00001 0.00000 0.00001 0.00001 -0.00982 + D51 3.13910 0.00000 0.00000 -0.00002 -0.00002 3.13907 + D52 3.13189 0.00000 0.00000 -0.00001 -0.00001 3.13188 + D53 -0.00237 0.00000 0.00000 -0.00005 -0.00005 -0.00242 + D54 -0.00495 0.00000 0.00000 0.00004 0.00004 -0.00491 + D55 3.14001 0.00000 0.00000 -0.00012 -0.00012 3.13989 + D56 3.12862 0.00002 0.00000 0.00021 0.00021 3.12882 + D57 -0.00961 0.00001 0.00000 0.00005 0.00005 -0.00956 + D58 0.00897 -0.00001 0.00000 -0.00014 -0.00014 0.00883 + D59 -3.13393 0.00000 0.00000 -0.00008 -0.00008 -3.13402 + D60 -3.14000 -0.00001 0.00000 -0.00011 -0.00011 -3.14010 + D61 0.00028 0.00000 0.00000 -0.00004 -0.00004 0.00024 + D62 -0.00155 0.00001 0.00000 0.00012 0.00012 -0.00143 + D63 3.14136 0.00000 0.00000 0.00006 0.00006 3.14142 + D64 3.13666 0.00001 0.00000 0.00027 0.00027 3.13693 + D65 -0.00362 0.00001 0.00000 0.00021 0.00021 -0.00341 + Item Value Threshold Converged? + Maximum Force 0.000191 0.000450 YES + RMS Force 0.000040 0.000300 YES + Maximum Displacement 0.013032 0.001800 NO + RMS Displacement 0.002743 0.001200 NO + Predicted change in Energy=-6.055172D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.767752 -1.721029 -0.008823 + 2 6 0 -0.346051 -2.265042 -0.080933 + 3 6 0 -1.981692 -1.119377 -0.156060 + 4 6 0 1.917282 -0.896713 0.062472 + 5 6 0 2.672354 -0.621558 -1.097874 + 6 6 0 2.322096 -0.339124 1.293716 + 7 6 0 3.796136 0.196408 -1.023698 + 8 1 0 2.366565 -1.057069 -2.043615 + 9 6 0 3.448991 0.475151 1.355166 + 10 1 0 1.740103 -0.548441 2.184758 + 11 6 0 4.188728 0.747147 0.200094 + 12 1 0 4.369650 0.403327 -1.921671 + 13 1 0 3.750874 0.901918 2.306328 + 14 1 0 -0.909191 -3.191197 -0.081479 + 15 1 0 5.066273 1.383363 0.253563 + 16 6 0 -1.865543 0.324495 -0.131303 + 17 6 0 -2.820470 1.097970 0.555020 + 18 6 0 -0.794363 0.959378 -0.777087 + 19 6 0 -2.700041 2.484146 0.586051 + 20 1 0 -3.645136 0.601325 1.055315 + 21 6 0 -0.678365 2.348166 -0.732356 + 22 1 0 -0.065553 0.367329 -1.314208 + 23 6 0 -1.626803 3.113973 -0.052305 + 24 1 0 -3.441525 3.074152 1.115279 + 25 1 0 0.154691 2.830212 -1.233670 + 26 1 0 -1.533108 4.194677 -0.019519 + 27 7 0 -2.914814 -1.922404 -0.098397 + 28 8 0 -3.252072 -3.101871 -0.036030 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.241656 0.000000 + 3 C 2.818352 1.998378 0.000000 + 4 C 1.416333 2.648692 3.911436 0.000000 + 5 C 2.454054 3.584129 4.774410 1.411470 0.000000 + 6 C 2.454028 3.566207 4.607954 1.410936 2.433548 + 7 C 3.725272 4.909711 5.988939 2.429974 1.391926 + 8 H 2.671595 3.559438 4.740684 2.159438 1.085174 + 9 C 3.724609 4.896262 5.858211 2.428827 2.797024 + 10 H 2.670623 3.525921 4.433639 2.157958 3.413226 + 11 C 4.223578 5.451283 6.456380 2.807255 2.420220 + 12 H 4.598429 5.722443 6.765764 3.411897 2.147055 + 13 H 4.597693 5.702056 6.558300 3.410574 3.882367 + 14 H 2.231325 1.083923 2.334150 3.643396 4.523668 + 15 H 5.308802 6.535748 7.490348 3.892481 3.402490 + 16 C 3.336677 3.002848 1.448748 3.979782 4.735165 + 17 C 4.597827 4.223392 2.475038 5.164073 5.988318 + 18 C 3.196094 3.329039 2.473186 3.391600 3.823662 + 19 C 5.482970 5.342371 3.748617 5.746652 6.429901 + 20 H 5.098951 4.515649 2.682404 5.845541 6.785452 + 21 C 4.378710 4.670811 3.748952 4.230647 4.492236 + 22 H 2.599936 2.920449 2.687600 2.724827 2.919046 + 23 C 5.395650 5.529463 4.249467 5.353440 5.790524 + 24 H 6.478841 6.286484 4.618778 6.752258 7.479027 + 25 H 4.752882 5.247968 4.617860 4.321652 4.274551 + 26 H 6.347412 6.568169 5.334702 6.150947 6.484202 + 27 N 3.689156 2.591572 1.232434 4.942375 5.823024 + 28 O 4.250465 3.024443 2.357658 5.620912 6.509862 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.798214 0.000000 + 8 H 3.413972 2.157571 0.000000 + 9 C 1.391658 2.420165 3.882146 0.000000 + 10 H 1.084658 3.882816 4.304683 2.157837 0.000000 + 11 C 2.420808 1.398252 3.407302 1.398351 3.407815 + 12 H 3.883611 1.085398 2.481931 3.404473 4.968213 + 13 H 2.146386 3.404242 4.967488 1.085344 2.482240 + 14 H 4.524014 5.873990 4.374363 5.873654 4.374786 + 15 H 3.402850 2.157199 4.303622 2.157309 4.304043 + 16 C 4.472963 5.733009 4.845244 5.520558 4.373424 + 17 C 5.390445 6.861825 6.188895 6.350927 5.115226 + 18 C 3.960638 4.660002 3.957476 4.773576 4.179660 + 19 C 5.804611 7.072861 6.717577 6.514460 5.609574 + 20 H 6.045589 7.736846 6.963776 7.101582 5.621246 + 21 C 4.508799 4.973540 4.752538 4.990090 4.769578 + 22 H 3.605719 3.876371 2.911381 4.414657 4.042497 + 23 C 5.415668 6.234105 6.108183 5.891353 5.454703 + 24 H 6.700868 8.077152 7.796121 7.368281 6.412194 + 25 H 4.596740 4.499015 4.545256 4.806328 5.061074 + 26 H 6.094467 6.737609 6.847280 6.367569 6.170081 + 27 N 5.645350 7.098056 5.694351 6.954072 5.363657 + 28 O 6.361788 7.844194 6.307194 7.722354 6.031063 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.157042 0.000000 + 13 H 2.156825 4.302029 0.000000 + 14 H 6.448149 6.646283 6.646158 0.000000 + 15 H 1.085226 2.485438 2.485137 7.532930 0.000000 + 16 C 6.078048 6.487625 6.149764 3.643787 7.022778 + 17 C 7.026942 7.636384 6.803534 4.738678 7.897661 + 18 C 5.082432 5.318486 5.492715 4.210027 5.965657 + 19 C 7.114863 7.784537 6.861276 5.988510 7.850981 + 20 H 7.881757 8.552102 7.507087 4.812579 8.783111 + 21 C 5.207813 5.538892 5.562678 5.582246 5.907939 + 22 H 4.531697 4.476755 5.287643 3.859333 5.461307 + 23 C 6.283787 6.841023 6.275010 6.345943 6.919960 + 24 H 8.029526 8.796070 7.607089 6.862911 8.716878 + 25 H 4.761124 4.912128 5.402077 6.222279 5.331874 + 26 H 6.683794 7.268774 6.646223 7.412438 7.178432 + 27 N 7.594466 7.861092 7.628295 2.373319 8.645792 + 28 O 8.380704 8.598413 8.399894 2.345024 9.454949 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.407547 0.000000 + 18 C 1.402691 2.428750 0.000000 + 19 C 2.423855 1.391743 2.795473 0.000000 + 20 H 2.156768 1.084908 3.407757 2.158339 0.000000 + 21 C 2.421963 2.794449 1.394342 2.417408 3.879298 + 22 H 2.154313 3.408433 1.081751 3.877167 4.299164 + 23 C 2.800790 2.420321 2.420857 1.398578 3.407916 + 24 H 3.405628 2.145902 3.880823 1.085352 2.481920 + 25 H 3.402231 3.879646 2.146902 3.403034 4.964481 + 26 H 3.886041 3.402497 3.403940 2.157397 4.304429 + 27 N 2.480042 3.091684 3.641648 4.464558 2.869430 + 28 O 3.697502 4.263131 4.804503 5.647593 3.880617 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.153557 0.000000 + 23 C 1.395875 3.402052 0.000000 + 24 H 3.402333 4.962508 2.158252 0.000000 + 25 H 1.085202 2.474023 2.156354 4.302306 0.000000 + 26 H 2.155997 4.298666 1.085252 2.487046 2.486884 + 27 N 4.862240 3.852189 5.198672 5.168753 5.770447 + 28 O 6.067268 4.880880 6.424833 6.285274 6.944781 + 26 27 28 + 26 H 0.000000 + 27 N 6.271683 0.000000 + 28 O 7.496313 1.228322 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.670884 -1.758136 0.049321 + 2 6 0 -0.473206 -2.236840 -0.010756 + 3 6 0 -2.037650 -0.998630 -0.124174 + 4 6 0 1.867319 -1.001890 0.100634 + 5 6 0 2.639236 -0.805772 -1.064669 + 6 6 0 2.302678 -0.433979 1.316644 + 7 6 0 3.809587 -0.054249 -1.010378 + 8 1 0 2.309545 -1.249503 -1.998484 + 9 6 0 3.475937 0.313309 1.358331 + 10 1 0 1.707872 -0.582477 2.211428 + 11 6 0 4.232349 0.507338 0.198340 + 12 1 0 4.395797 0.092160 -1.912049 + 13 1 0 3.801199 0.748703 2.297803 + 14 1 0 -1.090462 -3.127511 0.013502 + 15 1 0 5.146116 1.091547 0.236357 + 16 6 0 -1.835820 0.435897 -0.140592 + 17 6 0 -2.744093 1.284288 0.520059 + 18 6 0 -0.727751 0.987046 -0.800863 + 19 6 0 -2.541435 2.661171 0.511587 + 20 1 0 -3.597633 0.852215 1.031733 + 21 6 0 -0.529381 2.367195 -0.795731 + 22 1 0 -0.034629 0.337438 -1.318336 + 23 6 0 -1.431624 3.207368 -0.141107 + 24 1 0 -3.247317 3.309265 1.021187 + 25 1 0 0.331665 2.784173 -1.307975 + 26 1 0 -1.273833 4.281086 -0.139123 + 27 7 0 -3.016995 -1.742767 -0.046487 + 28 8 0 -3.423943 -2.897804 0.048686 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6409491 0.3261402 0.2398324 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1024.8119428559 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1024.7958355990 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB2PLYPD) = -706.495347248 A.U. after 11 cycles + Convg = 0.7590D-08 -V/T = 2.0070 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + + **** Warning!!: The largest alpha MO coefficient is 0.10155355D+02 + + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2114817691D+00 E2= -0.1082076491D+00 + alpha-beta T2 = 0.1070623954D+01 E2= -0.5637764648D+00 + beta-beta T2 = 0.2114817691D+00 E2= -0.1082076491D+00 + E2(B2PLYPD) = -0.7801917629D+00 E(B2PLYPD) = -0.70727553901056D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.57D-03 Max=1.73D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.00D-03 Max=6.14D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=1.29D-03 Max=5.09D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=8.89D-04 Max=2.50D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=6.31D-04 Max=1.96D-02 + LinEq1: Iter= 5 NonCon= 1 RMS=3.05D-04 Max=1.09D-02 + LinEq1: Iter= 6 NonCon= 1 RMS=2.68D-04 Max=1.02D-02 + LinEq1: Iter= 7 NonCon= 1 RMS=1.24D-04 Max=2.27D-03 + LinEq1: Iter= 8 NonCon= 1 RMS=7.73D-05 Max=3.39D-03 + LinEq1: Iter= 9 NonCon= 1 RMS=3.34D-05 Max=1.40D-03 + LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-05 Max=3.91D-04 + LinEq1: Iter= 11 NonCon= 1 RMS=7.39D-06 Max=2.49D-04 + LinEq1: Iter= 12 NonCon= 1 RMS=2.88D-06 Max=6.82D-05 + LinEq1: Iter= 13 NonCon= 1 RMS=1.22D-06 Max=3.98D-05 + LinEq1: Iter= 14 NonCon= 1 RMS=4.32D-07 Max=1.55D-05 + LinEq1: Iter= 15 NonCon= 1 RMS=2.83D-07 Max=1.07D-05 + LinEq1: Iter= 16 NonCon= 1 RMS=1.19D-07 Max=4.42D-06 + LinEq1: Iter= 17 NonCon= 1 RMS=5.87D-08 Max=2.23D-06 + LinEq1: Iter= 18 NonCon= 1 RMS=2.49D-08 Max=5.95D-07 + LinEq1: Iter= 19 NonCon= 1 RMS=1.31D-08 Max=3.62D-07 + LinEq1: Iter= 20 NonCon= 1 RMS=6.07D-09 Max=1.98D-07 + LinEq1: Iter= 21 NonCon= 1 RMS=3.01D-09 Max=4.91D-08 + LinEq1: Iter= 22 NonCon= 1 RMS=9.00D-10 Max=2.62D-08 + LinEq1: Iter= 23 NonCon= 1 RMS=3.76D-10 Max=7.62D-09 + LinEq1: Iter= 24 NonCon= 1 RMS=1.73D-10 Max=3.75D-09 + LinEq1: Iter= 25 NonCon= 1 RMS=7.82D-11 Max=2.31D-09 + LinEq1: Iter= 26 NonCon= 0 RMS=3.55D-11 Max=5.97D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000017207 0.000013155 0.000035359 + 2 6 -0.000032844 0.000005823 -0.000009041 + 3 6 -0.000012196 0.000008597 -0.000002898 + 4 6 -0.000007117 -0.000003983 -0.000019318 + 5 6 0.000000008 -0.000000699 -0.000003277 + 6 6 0.000001989 -0.000000481 0.000000029 + 7 6 -0.000001244 -0.000002085 -0.000002790 + 8 1 -0.000002109 -0.000001395 -0.000002102 + 9 6 0.000000078 -0.000002922 -0.000002296 + 10 1 0.000001339 -0.000001420 -0.000001356 + 11 6 0.000001328 -0.000000968 -0.000002553 + 12 1 -0.000001330 -0.000001706 -0.000002970 + 13 1 0.000001989 -0.000002461 -0.000002350 + 14 1 -0.000013384 0.000009813 -0.000010504 + 15 1 0.000000842 -0.000002814 -0.000003275 + 16 6 0.000018211 0.000004066 0.000014465 + 17 6 -0.000002568 0.000000047 -0.000001678 + 18 6 -0.000000766 0.000000975 -0.000000705 + 19 6 0.000001828 0.000002766 0.000002060 + 20 1 0.000001404 0.000002416 0.000003495 + 21 6 0.000002040 0.000001185 -0.000000911 + 22 1 -0.000000679 -0.000004685 -0.000001875 + 23 6 0.000000490 -0.000000505 0.000003316 + 24 1 0.000002475 0.000001796 0.000003329 + 25 1 0.000001288 -0.000000030 0.000001031 + 26 1 0.000002268 0.000000970 0.000002207 + 27 7 0.000031676 -0.000030001 0.000001488 + 28 8 -0.000012222 0.000004544 0.000003123 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000035359 RMS 0.000009034 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000025882 RMS 0.000005049 + Search for a saddle point. + Step number 4 out of a maximum of 154 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swaping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + Eigenvalues --- -0.03822 0.00072 0.00169 0.00302 0.00585 + Eigenvalues --- 0.00685 0.01349 0.01471 0.01578 0.01615 + Eigenvalues --- 0.01651 0.01678 0.01689 0.02041 0.02204 + Eigenvalues --- 0.02295 0.02304 0.02334 0.02446 0.02536 + Eigenvalues --- 0.02565 0.02580 0.02589 0.02633 0.02635 + Eigenvalues --- 0.02648 0.03545 0.03734 0.05762 0.08198 + Eigenvalues --- 0.10932 0.11054 0.11062 0.11505 0.11551 + Eigenvalues --- 0.11978 0.12044 0.12561 0.12564 0.12970 + Eigenvalues --- 0.13016 0.15622 0.15897 0.19331 0.19474 + Eigenvalues --- 0.19494 0.19517 0.19598 0.19656 0.26357 + Eigenvalues --- 0.30011 0.30785 0.32675 0.34990 0.35745 + Eigenvalues --- 0.36471 0.36513 0.36646 0.36684 0.36761 + Eigenvalues --- 0.36771 0.36812 0.36882 0.37198 0.38902 + Eigenvalues --- 0.41901 0.42069 0.43275 0.43633 0.46146 + Eigenvalues --- 0.47127 0.47401 0.47489 0.51338 0.51381 + Eigenvalues --- 0.62547 0.65542 0.868221000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + Eigenvectors required to have negative eigenvalues: + R3 A3 R5 A26 A27 + 1 0.77585 0.28071 0.27242 0.22620 0.21950 + A7 A47 A5 R20 A6 + 1 0.19977 0.19620 -0.13789 0.10233 -0.09563 + RFO step: Lambda0=7.822871795D-10 Lambda=-4.25537904D-08. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00042115 RMS(Int)= 0.00000009 + Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.34639 0.00002 0.00000 0.00001 0.00001 2.34640 + R2 2.67648 -0.00001 0.00000 0.00000 0.00000 2.67648 + R3 3.77639 -0.00002 0.00000 0.00000 0.00000 3.77639 + R4 2.04832 0.00000 0.00000 -0.00001 -0.00001 2.04830 + R5 4.41090 0.00000 0.00000 -0.00026 -0.00026 4.41064 + R6 2.73774 0.00000 0.00000 -0.00002 -0.00002 2.73772 + R7 2.32896 0.00001 0.00000 -0.00005 -0.00005 2.32891 + R8 2.66729 0.00000 0.00000 0.00000 0.00000 2.66730 + R9 2.66628 0.00000 0.00000 0.00000 0.00000 2.66628 + R10 2.63036 0.00000 0.00000 0.00000 0.00000 2.63036 + R11 2.05068 0.00000 0.00000 0.00000 0.00000 2.05068 + R12 2.62985 0.00000 0.00000 0.00000 0.00000 2.62985 + R13 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 + R14 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 + R15 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 + R16 2.64250 0.00000 0.00000 0.00000 0.00000 2.64250 + R17 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 + R18 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 + R19 4.48492 -0.00002 0.00000 -0.00056 -0.00056 4.48437 + R20 4.43145 0.00000 0.00000 -0.00041 -0.00041 4.43104 + R21 2.65988 0.00000 0.00000 -0.00001 -0.00001 2.65987 + R22 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 + R23 2.63001 0.00000 0.00000 0.00001 0.00001 2.63002 + R24 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 + R25 2.63492 0.00000 0.00000 -0.00001 -0.00001 2.63492 + R26 2.04421 0.00000 0.00000 0.00000 0.00000 2.04422 + R27 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 + R28 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 + R29 2.63782 0.00000 0.00000 0.00001 0.00001 2.63783 + R30 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 + R31 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 + R32 2.32119 0.00000 0.00000 -0.00001 -0.00001 2.32119 + A1 2.97390 -0.00001 0.00000 -0.00008 -0.00008 2.97382 + A2 2.07740 -0.00001 0.00000 0.00001 0.00001 2.07741 + A3 2.56888 0.00000 0.00000 0.00014 0.00014 2.56902 + A4 2.10030 -0.00002 0.00000 -0.00016 -0.00016 2.10014 + A5 1.81770 -0.00001 0.00000 -0.00012 -0.00012 1.81758 + A6 2.58157 -0.00002 0.00000 -0.00011 -0.00011 2.58146 + A7 2.35928 0.00003 0.00000 0.00029 0.00029 2.35957 + A8 2.10164 0.00000 0.00000 -0.00002 -0.00002 2.10162 + A9 2.10226 0.00000 0.00000 0.00002 0.00002 2.10228 + A10 2.07929 0.00000 0.00000 -0.00001 -0.00001 2.07928 + A11 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 + A12 2.07999 0.00000 0.00000 0.00000 0.00000 2.07999 + A13 2.10574 0.00000 0.00000 0.00000 0.00000 2.10573 + A14 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 + A15 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 + A16 2.10729 0.00000 0.00000 0.00000 0.00000 2.10729 + A17 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 + A18 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 + A19 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 + A20 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 + A21 2.08748 0.00000 0.00000 0.00000 0.00000 2.08747 + A22 2.09472 0.00000 0.00000 0.00000 0.00000 2.09471 + A23 2.09188 0.00000 0.00000 0.00000 0.00000 2.09187 + A24 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 + A25 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 + A26 1.55305 0.00000 0.00000 0.00014 0.00014 1.55320 + A27 2.07888 0.00000 0.00000 0.00019 0.00019 2.07907 + A28 1.05612 0.00000 0.00000 0.00010 0.00010 1.05622 + A29 2.09626 0.00001 0.00000 0.00003 0.00003 2.09629 + A30 2.09954 -0.00001 0.00000 -0.00006 -0.00006 2.09949 + A31 2.08732 0.00000 0.00000 0.00003 0.00003 2.08734 + A32 2.09380 0.00000 0.00000 -0.00002 -0.00002 2.09378 + A33 2.08173 0.00000 0.00000 0.00001 0.00001 2.08174 + A34 2.10765 0.00000 0.00000 0.00001 0.00001 2.10766 + A35 2.09391 0.00000 0.00000 -0.00001 -0.00001 2.09390 + A36 2.08907 0.00000 0.00000 -0.00003 -0.00003 2.08904 + A37 2.10019 0.00000 0.00000 0.00003 0.00003 2.10022 + A38 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 + A39 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 + A40 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 + A41 2.10080 0.00000 0.00000 -0.00001 -0.00001 2.10079 + A42 2.08458 0.00000 0.00000 0.00000 0.00000 2.08458 + A43 2.09780 0.00000 0.00000 0.00001 0.00001 2.09781 + A44 2.09060 0.00000 0.00000 0.00001 0.00001 2.09061 + A45 2.09544 0.00000 0.00000 -0.00001 -0.00001 2.09544 + A46 2.09714 0.00000 0.00000 -0.00001 -0.00001 2.09714 + A47 2.56061 0.00002 0.00000 0.00013 0.00013 2.56074 + D1 -0.03078 0.00000 0.00000 -0.00105 -0.00105 -0.03183 + D2 -3.09375 -0.00001 0.00000 -0.00110 -0.00110 -3.09485 + D3 -1.69885 0.00000 0.00000 0.00077 0.00077 -1.69809 + D4 1.44193 0.00000 0.00000 0.00075 0.00075 1.44267 + D5 0.00376 0.00000 0.00000 0.00048 0.00048 0.00424 + D6 -3.03819 0.00000 0.00000 0.00036 0.00036 -3.03782 + D7 3.04214 0.00000 0.00000 -0.00016 -0.00016 3.04198 + D8 3.01254 0.00000 0.00000 -0.00042 -0.00042 3.01211 + D9 3.01796 0.00000 0.00000 0.00038 0.00038 3.01834 + D10 -2.50106 0.00000 0.00000 -0.00005 -0.00005 -2.50111 + D11 0.62792 0.00000 0.00000 0.00008 0.00008 0.62800 + D12 -2.46713 0.00000 0.00000 -0.00050 -0.00050 -2.46763 + D13 0.66185 0.00000 0.00000 -0.00037 -0.00037 0.66148 + D14 0.50326 0.00000 0.00000 0.00006 0.00006 0.50332 + D15 -2.65095 0.00000 0.00000 0.00020 0.00020 -2.65075 + D16 -0.02936 0.00000 0.00000 -0.00002 -0.00002 -0.02939 + D17 -3.04886 0.00000 0.00000 -0.00012 -0.00012 -3.04898 + D18 3.13415 0.00000 0.00000 -0.00005 -0.00005 3.13411 + D19 -0.01001 0.00000 0.00000 -0.00004 -0.00004 -0.01006 + D20 -0.00664 0.00000 0.00000 -0.00003 -0.00003 -0.00667 + D21 3.13238 0.00000 0.00000 -0.00003 -0.00003 3.13236 + D22 -3.13620 0.00000 0.00000 0.00004 0.00004 -3.13616 + D23 -0.00217 0.00000 0.00000 0.00003 0.00003 -0.00214 + D24 0.00459 0.00000 0.00000 0.00002 0.00002 0.00461 + D25 3.13862 0.00000 0.00000 0.00002 0.00002 3.13863 + D26 0.00442 0.00000 0.00000 0.00001 0.00001 0.00443 + D27 -3.14015 0.00000 0.00000 0.00001 0.00001 -3.14014 + D28 -3.13456 0.00000 0.00000 0.00001 0.00001 -3.13455 + D29 0.00405 0.00000 0.00000 0.00001 0.00001 0.00406 + D30 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 + D31 3.13843 0.00000 0.00000 -0.00001 -0.00001 3.13842 + D32 -3.13422 0.00000 0.00000 0.00000 0.00000 -3.13421 + D33 0.00452 0.00000 0.00000 0.00000 0.00000 0.00452 + D34 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 + D35 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 + D36 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 + D37 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 + D38 -0.00198 0.00000 0.00000 -0.00001 -0.00001 -0.00200 + D39 3.14084 0.00000 0.00000 0.00000 0.00000 3.14083 + D40 -3.14071 0.00000 0.00000 -0.00001 -0.00001 -3.14072 + D41 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 + D42 3.13250 0.00000 0.00000 0.00003 0.00003 3.13253 + D43 -0.00919 0.00000 0.00000 0.00009 0.00009 -0.00910 + D44 0.00344 0.00000 0.00000 -0.00010 -0.00010 0.00334 + D45 -3.13826 0.00000 0.00000 -0.00004 -0.00004 -3.13830 + D46 -3.12514 0.00000 0.00000 -0.00004 -0.00004 -3.12517 + D47 0.02426 0.00000 0.00000 -0.00002 -0.00002 0.02424 + D48 0.00390 0.00000 0.00000 0.00010 0.00010 0.00400 + D49 -3.12988 0.00000 0.00000 0.00011 0.00011 -3.12977 + D50 -0.00982 0.00000 0.00000 0.00004 0.00004 -0.00978 + D51 3.13907 0.00000 0.00000 0.00003 0.00003 3.13910 + D52 3.13188 0.00000 0.00000 -0.00002 -0.00002 3.13186 + D53 -0.00242 0.00000 0.00000 -0.00002 -0.00002 -0.00244 + D54 -0.00491 0.00000 0.00000 -0.00004 -0.00004 -0.00495 + D55 3.13989 0.00000 0.00000 -0.00004 -0.00004 3.13985 + D56 3.12882 0.00000 0.00000 -0.00005 -0.00005 3.12877 + D57 -0.00956 0.00000 0.00000 -0.00006 -0.00006 -0.00962 + D58 0.00883 0.00000 0.00000 0.00002 0.00002 0.00885 + D59 -3.13402 0.00000 0.00000 0.00001 0.00001 -3.13401 + D60 -3.14010 0.00000 0.00000 0.00003 0.00003 -3.14007 + D61 0.00024 0.00000 0.00000 0.00001 0.00001 0.00025 + D62 -0.00143 0.00000 0.00000 -0.00002 -0.00002 -0.00145 + D63 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14141 + D64 3.13693 0.00000 0.00000 -0.00002 -0.00002 3.13691 + D65 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 + Item Value Threshold Converged? + Maximum Force 0.000026 0.000450 YES + RMS Force 0.000005 0.000300 YES + Maximum Displacement 0.001538 0.001800 YES + RMS Displacement 0.000421 0.001200 YES + Predicted change in Energy=-2.088558D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.2417 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.4163 -DE/DX = 0.0 ! + ! R3 R(2,3) 1.9984 -DE/DX = 0.0 ! + ! R4 R(2,14) 1.0839 -DE/DX = 0.0 ! + ! R5 R(3,14) 2.3341 -DE/DX = 0.0 ! + ! R6 R(3,16) 1.4487 -DE/DX = 0.0 ! + ! R7 R(3,27) 1.2324 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.4115 -DE/DX = 0.0 ! + ! R9 R(4,6) 1.4109 -DE/DX = 0.0 ! + ! R10 R(5,7) 1.3919 -DE/DX = 0.0 ! + ! R11 R(5,8) 1.0852 -DE/DX = 0.0 ! + ! R12 R(6,9) 1.3917 -DE/DX = 0.0 ! + ! R13 R(6,10) 1.0847 -DE/DX = 0.0 ! + ! R14 R(7,11) 1.3983 -DE/DX = 0.0 ! + ! R15 R(7,12) 1.0854 -DE/DX = 0.0 ! + ! R16 R(9,11) 1.3984 -DE/DX = 0.0 ! + ! R17 R(9,13) 1.0853 -DE/DX = 0.0 ! + ! R18 R(11,15) 1.0852 -DE/DX = 0.0 ! + ! R19 R(14,27) 2.3733 -DE/DX = 0.0 ! + ! R20 R(14,28) 2.345 -DE/DX = 0.0 ! + ! R21 R(16,17) 1.4075 -DE/DX = 0.0 ! + ! R22 R(16,18) 1.4027 -DE/DX = 0.0 ! + ! R23 R(17,19) 1.3917 -DE/DX = 0.0 ! + ! R24 R(17,20) 1.0849 -DE/DX = 0.0 ! + ! R25 R(18,21) 1.3943 -DE/DX = 0.0 ! + ! R26 R(18,22) 1.0818 -DE/DX = 0.0 ! + ! R27 R(19,23) 1.3986 -DE/DX = 0.0 ! + ! R28 R(19,24) 1.0854 -DE/DX = 0.0 ! + ! R29 R(21,23) 1.3959 -DE/DX = 0.0 ! + ! R30 R(21,25) 1.0852 -DE/DX = 0.0 ! + ! R31 R(23,26) 1.0853 -DE/DX = 0.0 ! + ! R32 R(27,28) 1.2283 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 170.3922 -DE/DX = 0.0 ! + ! A2 A(1,2,3) 119.026 -DE/DX = 0.0 ! + ! A3 A(1,2,14) 147.1861 -DE/DX = 0.0 ! + ! A4 A(2,3,16) 120.3384 -DE/DX = 0.0 ! + ! A5 A(2,3,27) 104.1463 -DE/DX = 0.0 ! + ! A6 A(14,3,16) 147.9129 -DE/DX = 0.0 ! + ! A7 A(16,3,27) 135.1769 -DE/DX = 0.0 ! + ! A8 A(1,4,5) 120.4149 -DE/DX = 0.0 ! + ! A9 A(1,4,6) 120.4506 -DE/DX = 0.0 ! + ! A10 A(5,4,6) 119.1345 -DE/DX = 0.0 ! + ! A11 A(4,5,7) 120.1754 -DE/DX = 0.0 ! + ! A12 A(4,5,8) 119.1747 -DE/DX = 0.0 ! + ! A13 A(7,5,8) 120.6498 -DE/DX = 0.0 ! + ! A14 A(4,6,9) 120.1383 -DE/DX = 0.0 ! + ! A15 A(4,6,10) 119.1214 -DE/DX = 0.0 ! + ! A16 A(9,6,10) 120.7389 -DE/DX = 0.0 ! + ! A17 A(5,7,11) 120.3173 -DE/DX = 0.0 ! + ! A18 A(5,7,12) 119.6395 -DE/DX = 0.0 ! + ! A19 A(11,7,12) 120.0431 -DE/DX = 0.0 ! + ! A20 A(6,9,11) 120.3779 -DE/DX = 0.0 ! + ! A21 A(6,9,13) 119.6035 -DE/DX = 0.0 ! + ! A22 A(11,9,13) 120.0184 -DE/DX = 0.0 ! + ! A23 A(7,11,9) 119.8557 -DE/DX = 0.0 ! + ! A24 A(7,11,15) 120.0712 -DE/DX = 0.0 ! + ! A25 A(9,11,15) 120.0731 -DE/DX = 0.0 ! + ! A26 A(2,14,27) 88.9834 -DE/DX = 0.0 ! + ! A27 A(2,14,28) 119.1113 -DE/DX = 0.0 ! + ! A28 A(3,14,28) 60.5112 -DE/DX = 0.0 ! + ! A29 A(3,16,17) 120.1067 -DE/DX = 0.0 ! + ! A30 A(3,16,18) 120.295 -DE/DX = 0.0 ! + ! A31 A(17,16,18) 119.5945 -DE/DX = 0.0 ! + ! A32 A(16,17,19) 119.9661 -DE/DX = 0.0 ! + ! A33 A(16,17,20) 119.2742 -DE/DX = 0.0 ! + ! A34 A(19,17,20) 120.7596 -DE/DX = 0.0 ! + ! A35 A(16,18,21) 119.972 -DE/DX = 0.0 ! + ! A36 A(16,18,22) 119.6947 -DE/DX = 0.0 ! + ! A37 A(21,18,22) 120.3318 -DE/DX = 0.0 ! + ! A38 A(17,19,23) 120.3153 -DE/DX = 0.0 ! + ! A39 A(17,19,24) 119.5505 -DE/DX = 0.0 ! + ! A40 A(23,19,24) 120.1329 -DE/DX = 0.0 ! + ! A41 A(18,21,23) 120.3672 -DE/DX = 0.0 ! + ! A42 A(18,21,25) 119.4374 -DE/DX = 0.0 ! + ! A43 A(23,21,25) 120.1951 -DE/DX = 0.0 ! + ! A44 A(19,23,21) 119.7823 -DE/DX = 0.0 ! + ! A45 A(19,23,26) 120.0602 -DE/DX = 0.0 ! + ! A46 A(21,23,26) 120.1575 -DE/DX = 0.0 ! + ! A47 A(3,27,28) 146.7121 -DE/DX = 0.0 ! + ! D1 D(4,1,2,3) -1.7637 -DE/DX = 0.0 ! + ! D2 D(4,1,2,14) -177.2589 -DE/DX = 0.0 ! + ! D3 D(2,1,4,5) -97.3371 -DE/DX = 0.0 ! + ! D4 D(2,1,4,6) 82.6163 -DE/DX = 0.0 ! + ! D5 D(1,2,3,16) 0.2156 -DE/DX = 0.0 ! + ! D6 D(1,2,3,27) -174.0753 -DE/DX = 0.0 ! + ! D7 D(1,2,14,27) 174.3018 -DE/DX = 0.0 ! + ! D8 D(1,2,14,28) 172.6057 -DE/DX = 0.0 ! + ! D9 D(16,3,14,28) 172.9162 -DE/DX = 0.0 ! + ! D10 D(2,3,16,17) -143.3003 -DE/DX = 0.0 ! + ! D11 D(2,3,16,18) 35.977 -DE/DX = 0.0 ! + ! D12 D(14,3,16,17) -141.3559 -DE/DX = 0.0 ! + ! D13 D(14,3,16,18) 37.9213 -DE/DX = 0.0 ! + ! D14 D(27,3,16,17) 28.8347 -DE/DX = 0.0 ! + ! D15 D(27,3,16,18) -151.8881 -DE/DX = 0.0 ! + ! D16 D(2,3,27,28) -1.6825 -DE/DX = 0.0 ! + ! D17 D(16,3,27,28) -174.6868 -DE/DX = 0.0 ! + ! D18 D(1,4,5,7) 179.5736 -DE/DX = 0.0 ! + ! D19 D(1,4,5,8) -0.5738 -DE/DX = 0.0 ! + ! D20 D(6,4,5,7) -0.3804 -DE/DX = 0.0 ! + ! D21 D(6,4,5,8) 179.4722 -DE/DX = 0.0 ! + ! D22 D(1,4,6,9) -179.6911 -DE/DX = 0.0 ! + ! D23 D(1,4,6,10) -0.1244 -DE/DX = 0.0 ! + ! D24 D(5,4,6,9) 0.2629 -DE/DX = 0.0 ! + ! D25 D(5,4,6,10) 179.8296 -DE/DX = 0.0 ! + ! D26 D(4,5,7,11) 0.2533 -DE/DX = 0.0 ! + ! D27 D(4,5,7,12) -179.9175 -DE/DX = 0.0 ! + ! D28 D(8,5,7,11) -179.5971 -DE/DX = 0.0 ! + ! D29 D(8,5,7,12) 0.2322 -DE/DX = 0.0 ! + ! D30 D(4,6,9,11) -0.0178 -DE/DX = 0.0 ! + ! D31 D(4,6,9,13) 179.8186 -DE/DX = 0.0 ! + ! D32 D(10,6,9,11) -179.5774 -DE/DX = 0.0 ! + ! D33 D(10,6,9,13) 0.2589 -DE/DX = 0.0 ! + ! D34 D(5,7,11,9) -0.0046 -DE/DX = 0.0 ! + ! D35 D(5,7,11,15) 179.9249 -DE/DX = 0.0 ! + ! D36 D(12,7,11,9) -179.8331 -DE/DX = 0.0 ! + ! D37 D(12,7,11,15) 0.0964 -DE/DX = 0.0 ! + ! D38 D(6,9,11,7) -0.1137 -DE/DX = 0.0 ! + ! D39 D(6,9,11,15) 179.9568 -DE/DX = 0.0 ! + ! D40 D(13,9,11,7) -179.9494 -DE/DX = 0.0 ! + ! D41 D(13,9,11,15) 0.1211 -DE/DX = 0.0 ! + ! D42 D(3,16,17,19) 179.4791 -DE/DX = 0.0 ! + ! D43 D(3,16,17,20) -0.5266 -DE/DX = 0.0 ! + ! D44 D(18,16,17,19) 0.1968 -DE/DX = 0.0 ! + ! D45 D(18,16,17,20) -179.8089 -DE/DX = 0.0 ! + ! D46 D(3,16,18,21) -179.0573 -DE/DX = 0.0 ! + ! D47 D(3,16,18,22) 1.3902 -DE/DX = 0.0 ! + ! D48 D(17,16,18,21) 0.2236 -DE/DX = 0.0 ! + ! D49 D(17,16,18,22) -179.3289 -DE/DX = 0.0 ! + ! D50 D(16,17,19,23) -0.5624 -DE/DX = 0.0 ! + ! D51 D(16,17,19,24) 179.8555 -DE/DX = 0.0 ! + ! D52 D(20,17,19,23) 179.4434 -DE/DX = 0.0 ! + ! D53 D(20,17,19,24) -0.1387 -DE/DX = 0.0 ! + ! D54 D(16,18,21,23) -0.2813 -DE/DX = 0.0 ! + ! D55 D(16,18,21,25) 179.9025 -DE/DX = 0.0 ! + ! D56 D(22,18,21,23) 179.2684 -DE/DX = 0.0 ! + ! D57 D(22,18,21,25) -0.5479 -DE/DX = 0.0 ! + ! D58 D(17,19,23,21) 0.5057 -DE/DX = 0.0 ! + ! D59 D(17,19,23,26) -179.5659 -DE/DX = 0.0 ! + ! D60 D(24,19,23,21) -179.9146 -DE/DX = 0.0 ! + ! D61 D(24,19,23,26) 0.0137 -DE/DX = 0.0 ! + ! D62 D(18,21,23,19) -0.0819 -DE/DX = 0.0 ! + ! D63 D(18,21,23,26) 179.9898 -DE/DX = 0.0 ! + ! D64 D(25,21,23,19) 179.733 -DE/DX = 0.0 ! + ! D65 D(25,21,23,26) -0.1953 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.767752 -1.721029 -0.008823 + 2 6 0 -0.346051 -2.265042 -0.080933 + 3 6 0 -1.981692 -1.119377 -0.156060 + 4 6 0 1.917282 -0.896713 0.062472 + 5 6 0 2.672354 -0.621558 -1.097874 + 6 6 0 2.322096 -0.339124 1.293716 + 7 6 0 3.796136 0.196408 -1.023698 + 8 1 0 2.366565 -1.057069 -2.043615 + 9 6 0 3.448991 0.475151 1.355166 + 10 1 0 1.740103 -0.548441 2.184758 + 11 6 0 4.188728 0.747147 0.200094 + 12 1 0 4.369650 0.403327 -1.921671 + 13 1 0 3.750874 0.901918 2.306328 + 14 1 0 -0.909191 -3.191197 -0.081479 + 15 1 0 5.066273 1.383363 0.253563 + 16 6 0 -1.865543 0.324495 -0.131303 + 17 6 0 -2.820470 1.097970 0.555020 + 18 6 0 -0.794363 0.959378 -0.777087 + 19 6 0 -2.700041 2.484146 0.586051 + 20 1 0 -3.645136 0.601325 1.055315 + 21 6 0 -0.678365 2.348166 -0.732356 + 22 1 0 -0.065553 0.367329 -1.314208 + 23 6 0 -1.626803 3.113973 -0.052305 + 24 1 0 -3.441525 3.074152 1.115279 + 25 1 0 0.154691 2.830212 -1.233670 + 26 1 0 -1.533108 4.194677 -0.019519 + 27 7 0 -2.914814 -1.922404 -0.098397 + 28 8 0 -3.252072 -3.101871 -0.036030 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.241656 0.000000 + 3 C 2.818352 1.998378 0.000000 + 4 C 1.416333 2.648692 3.911436 0.000000 + 5 C 2.454054 3.584129 4.774410 1.411470 0.000000 + 6 C 2.454028 3.566207 4.607954 1.410936 2.433548 + 7 C 3.725272 4.909711 5.988939 2.429974 1.391926 + 8 H 2.671595 3.559438 4.740684 2.159438 1.085174 + 9 C 3.724609 4.896262 5.858211 2.428827 2.797024 + 10 H 2.670623 3.525921 4.433639 2.157958 3.413226 + 11 C 4.223578 5.451283 6.456380 2.807255 2.420220 + 12 H 4.598429 5.722443 6.765764 3.411897 2.147055 + 13 H 4.597693 5.702056 6.558300 3.410574 3.882367 + 14 H 2.231325 1.083923 2.334150 3.643396 4.523668 + 15 H 5.308802 6.535748 7.490348 3.892481 3.402490 + 16 C 3.336677 3.002848 1.448748 3.979782 4.735165 + 17 C 4.597827 4.223392 2.475038 5.164073 5.988318 + 18 C 3.196094 3.329039 2.473186 3.391600 3.823662 + 19 C 5.482970 5.342371 3.748617 5.746652 6.429901 + 20 H 5.098951 4.515649 2.682404 5.845541 6.785452 + 21 C 4.378710 4.670811 3.748952 4.230647 4.492236 + 22 H 2.599936 2.920449 2.687600 2.724827 2.919046 + 23 C 5.395650 5.529463 4.249467 5.353440 5.790524 + 24 H 6.478841 6.286484 4.618778 6.752258 7.479027 + 25 H 4.752882 5.247968 4.617860 4.321652 4.274551 + 26 H 6.347412 6.568169 5.334702 6.150947 6.484202 + 27 N 3.689156 2.591572 1.232434 4.942375 5.823024 + 28 O 4.250465 3.024443 2.357658 5.620912 6.509862 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.798214 0.000000 + 8 H 3.413972 2.157571 0.000000 + 9 C 1.391658 2.420165 3.882146 0.000000 + 10 H 1.084658 3.882816 4.304683 2.157837 0.000000 + 11 C 2.420808 1.398252 3.407302 1.398351 3.407815 + 12 H 3.883611 1.085398 2.481931 3.404473 4.968213 + 13 H 2.146386 3.404242 4.967488 1.085344 2.482240 + 14 H 4.524014 5.873990 4.374363 5.873654 4.374786 + 15 H 3.402850 2.157199 4.303622 2.157309 4.304043 + 16 C 4.472963 5.733009 4.845244 5.520558 4.373424 + 17 C 5.390445 6.861825 6.188895 6.350927 5.115226 + 18 C 3.960638 4.660002 3.957476 4.773576 4.179660 + 19 C 5.804611 7.072861 6.717577 6.514460 5.609574 + 20 H 6.045589 7.736846 6.963776 7.101582 5.621246 + 21 C 4.508799 4.973540 4.752538 4.990090 4.769578 + 22 H 3.605719 3.876371 2.911381 4.414657 4.042497 + 23 C 5.415668 6.234105 6.108183 5.891353 5.454703 + 24 H 6.700868 8.077152 7.796121 7.368281 6.412194 + 25 H 4.596740 4.499015 4.545256 4.806328 5.061074 + 26 H 6.094467 6.737609 6.847280 6.367569 6.170081 + 27 N 5.645350 7.098056 5.694351 6.954072 5.363657 + 28 O 6.361788 7.844194 6.307194 7.722354 6.031063 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.157042 0.000000 + 13 H 2.156825 4.302029 0.000000 + 14 H 6.448149 6.646283 6.646158 0.000000 + 15 H 1.085226 2.485438 2.485137 7.532930 0.000000 + 16 C 6.078048 6.487625 6.149764 3.643787 7.022778 + 17 C 7.026942 7.636384 6.803534 4.738678 7.897661 + 18 C 5.082432 5.318486 5.492715 4.210027 5.965657 + 19 C 7.114863 7.784537 6.861276 5.988510 7.850981 + 20 H 7.881757 8.552102 7.507087 4.812579 8.783111 + 21 C 5.207813 5.538892 5.562678 5.582246 5.907939 + 22 H 4.531697 4.476755 5.287643 3.859333 5.461307 + 23 C 6.283787 6.841023 6.275010 6.345943 6.919960 + 24 H 8.029526 8.796070 7.607089 6.862911 8.716878 + 25 H 4.761124 4.912128 5.402077 6.222279 5.331874 + 26 H 6.683794 7.268774 6.646223 7.412438 7.178432 + 27 N 7.594466 7.861092 7.628295 2.373319 8.645792 + 28 O 8.380704 8.598413 8.399894 2.345024 9.454949 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.407547 0.000000 + 18 C 1.402691 2.428750 0.000000 + 19 C 2.423855 1.391743 2.795473 0.000000 + 20 H 2.156768 1.084908 3.407757 2.158339 0.000000 + 21 C 2.421963 2.794449 1.394342 2.417408 3.879298 + 22 H 2.154313 3.408433 1.081751 3.877167 4.299164 + 23 C 2.800790 2.420321 2.420857 1.398578 3.407916 + 24 H 3.405628 2.145902 3.880823 1.085352 2.481920 + 25 H 3.402231 3.879646 2.146902 3.403034 4.964481 + 26 H 3.886041 3.402497 3.403940 2.157397 4.304429 + 27 N 2.480042 3.091684 3.641648 4.464558 2.869430 + 28 O 3.697502 4.263131 4.804503 5.647593 3.880617 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.153557 0.000000 + 23 C 1.395875 3.402052 0.000000 + 24 H 3.402333 4.962508 2.158252 0.000000 + 25 H 1.085202 2.474023 2.156354 4.302306 0.000000 + 26 H 2.155997 4.298666 1.085252 2.487046 2.486884 + 27 N 4.862240 3.852189 5.198672 5.168753 5.770447 + 28 O 6.067268 4.880880 6.424833 6.285274 6.944781 + 26 27 28 + 26 H 0.000000 + 27 N 6.271683 0.000000 + 28 O 7.496313 1.228322 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.670884 -1.758136 0.049321 + 2 6 0 -0.473206 -2.236840 -0.010756 + 3 6 0 -2.037650 -0.998630 -0.124174 + 4 6 0 1.867319 -1.001890 0.100634 + 5 6 0 2.639236 -0.805772 -1.064669 + 6 6 0 2.302678 -0.433979 1.316644 + 7 6 0 3.809587 -0.054249 -1.010378 + 8 1 0 2.309545 -1.249503 -1.998484 + 9 6 0 3.475937 0.313309 1.358331 + 10 1 0 1.707872 -0.582477 2.211428 + 11 6 0 4.232349 0.507338 0.198340 + 12 1 0 4.395797 0.092160 -1.912049 + 13 1 0 3.801199 0.748703 2.297803 + 14 1 0 -1.090462 -3.127511 0.013502 + 15 1 0 5.146116 1.091547 0.236357 + 16 6 0 -1.835820 0.435897 -0.140592 + 17 6 0 -2.744093 1.284288 0.520059 + 18 6 0 -0.727751 0.987046 -0.800863 + 19 6 0 -2.541435 2.661171 0.511587 + 20 1 0 -3.597633 0.852215 1.031733 + 21 6 0 -0.529381 2.367195 -0.795731 + 22 1 0 -0.034629 0.337438 -1.318336 + 23 6 0 -1.431624 3.207368 -0.141107 + 24 1 0 -3.247317 3.309265 1.021187 + 25 1 0 0.331665 2.784173 -1.307975 + 26 1 0 -1.273833 4.281086 -0.139123 + 27 7 0 -3.016995 -1.742767 -0.046487 + 28 8 0 -3.423943 -2.897804 0.048686 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6409491 0.3261402 0.2398324 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.75657 -14.97364 -10.69754 -10.66817 -10.66381 + Alpha occ. eigenvalues -- -10.65136 -10.65110 -10.65049 -10.64929 -10.64670 + Alpha occ. eigenvalues -- -10.64657 -10.64591 -10.64237 -10.63970 -10.63946 + Alpha occ. eigenvalues -- -10.63817 -10.63748 -1.26086 -1.01146 -1.00045 + Alpha occ. eigenvalues -- -0.97487 -0.91434 -0.87622 -0.87527 -0.86767 + Alpha occ. eigenvalues -- -0.85035 -0.73628 -0.72882 -0.71534 -0.70804 + Alpha occ. eigenvalues -- -0.64603 -0.63403 -0.60796 -0.58526 -0.56951 + Alpha occ. eigenvalues -- -0.56111 -0.54274 -0.54041 -0.52475 -0.51997 + Alpha occ. eigenvalues -- -0.51488 -0.50843 -0.50605 -0.49707 -0.45139 + Alpha occ. eigenvalues -- -0.43926 -0.43771 -0.43118 -0.42728 -0.41825 + Alpha occ. eigenvalues -- -0.39421 -0.34734 -0.32401 -0.31974 -0.30574 + Alpha occ. eigenvalues -- -0.29582 -0.25993 -0.23444 + Alpha virt. eigenvalues -- -0.03918 0.01983 0.03991 0.04960 0.06205 + Alpha virt. eigenvalues -- 0.08778 0.13553 0.13860 0.15069 0.17332 + Alpha virt. eigenvalues -- 0.18694 0.19701 0.20458 0.21541 0.22374 + Alpha virt. eigenvalues -- 0.22961 0.23600 0.23729 0.24803 0.25892 + Alpha virt. eigenvalues -- 0.27734 0.29531 0.31876 0.35443 0.35764 + Alpha virt. eigenvalues -- 0.36068 0.36646 0.37514 0.39116 0.40601 + Alpha virt. eigenvalues -- 0.41198 0.42450 0.50497 0.50891 0.52508 + Alpha virt. eigenvalues -- 0.56304 0.56538 0.58334 0.60583 0.60860 + Alpha virt. eigenvalues -- 0.61441 0.62020 0.62356 0.62719 0.63968 + Alpha virt. eigenvalues -- 0.64442 0.65863 0.66580 0.66864 0.67703 + Alpha virt. eigenvalues -- 0.68097 0.68369 0.68790 0.69425 0.69622 + Alpha virt. eigenvalues -- 0.69813 0.71246 0.72587 0.73850 0.74727 + Alpha virt. eigenvalues -- 0.75804 0.76734 0.77924 0.79356 0.79998 + Alpha virt. eigenvalues -- 0.82696 0.83300 0.85200 0.88118 0.89385 + Alpha virt. eigenvalues -- 0.89775 0.90763 0.92426 0.93273 0.93400 + Alpha virt. eigenvalues -- 0.93564 0.94204 0.94896 0.95166 0.95649 + Alpha virt. eigenvalues -- 0.99195 0.99302 0.99687 1.00728 1.02638 + Alpha virt. eigenvalues -- 1.03824 1.04198 1.06130 1.06550 1.07276 + Alpha virt. eigenvalues -- 1.08235 1.09811 1.10638 1.12131 1.14555 + Alpha virt. eigenvalues -- 1.17086 1.18560 1.19818 1.21030 1.23141 + Alpha virt. eigenvalues -- 1.23967 1.25206 1.25350 1.28161 1.30457 + Alpha virt. eigenvalues -- 1.32728 1.34065 1.34760 1.37062 1.42303 + Alpha virt. eigenvalues -- 1.45060 1.47298 1.49484 1.52001 1.52730 + Alpha virt. eigenvalues -- 1.52847 1.53646 1.54810 1.55551 1.56366 + Alpha virt. eigenvalues -- 1.57116 1.58713 1.59426 1.60112 1.60570 + Alpha virt. eigenvalues -- 1.61666 1.65292 1.66980 1.73062 1.76303 + Alpha virt. eigenvalues -- 1.82104 1.84353 1.85204 1.90093 1.90743 + Alpha virt. eigenvalues -- 1.91590 1.91894 1.93809 1.95941 1.98643 + Alpha virt. eigenvalues -- 1.99409 2.00658 2.02240 2.03474 2.04111 + Alpha virt. eigenvalues -- 2.04938 2.05804 2.07925 2.09364 2.10534 + Alpha virt. eigenvalues -- 2.14918 2.16268 2.16647 2.17950 2.20657 + Alpha virt. eigenvalues -- 2.22377 2.25308 2.26090 2.26488 2.27337 + Alpha virt. eigenvalues -- 2.27921 2.28585 2.30194 2.34330 2.36000 + Alpha virt. eigenvalues -- 2.38526 2.41683 2.42540 2.42749 2.43236 + Alpha virt. eigenvalues -- 2.43969 2.49258 2.54896 2.56564 2.59729 + Alpha virt. eigenvalues -- 2.64152 2.67837 2.70538 2.71930 2.71995 + Alpha virt. eigenvalues -- 2.77032 2.77973 2.81717 2.82452 2.85954 + Alpha virt. eigenvalues -- 2.86424 2.87196 2.87958 2.89018 2.90085 + Alpha virt. eigenvalues -- 2.93575 2.98559 2.99297 3.01954 3.05979 + Alpha virt. eigenvalues -- 3.16418 3.27761 3.29324 3.38534 3.43460 + Alpha virt. eigenvalues -- 3.56919 3.58654 3.98542 4.23233 4.24456 + Alpha virt. eigenvalues -- 4.25651 4.26088 4.26671 4.28347 4.29922 + Alpha virt. eigenvalues -- 4.35230 4.41028 4.47512 4.48476 4.51249 + Alpha virt. eigenvalues -- 4.59513 4.69069 4.88344 4.96737 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.782881 0.824464 -0.027132 0.320077 -0.041015 -0.039639 + 2 C 0.824464 5.412770 0.083309 -0.145252 0.001157 0.000020 + 3 C -0.027132 0.083309 5.104839 -0.002108 0.000010 0.000081 + 4 C 0.320077 -0.145252 -0.002108 4.901801 0.537915 0.548241 + 5 C -0.041015 0.001157 0.000010 0.537915 4.916174 -0.048663 + 6 C -0.039639 0.000020 0.000081 0.548241 -0.048663 4.889478 + 7 C 0.004893 -0.000062 0.000000 -0.032801 0.536545 -0.037830 + 8 H -0.001725 0.000968 -0.000002 -0.038644 0.369432 0.003928 + 9 C 0.005007 -0.000041 -0.000001 -0.031848 -0.038334 0.537839 + 10 H -0.001972 0.001092 -0.000013 -0.037056 0.004008 0.369424 + 11 C 0.000881 0.000032 0.000000 -0.026003 -0.045816 -0.045497 + 12 H -0.000184 -0.000001 0.000000 0.002774 -0.033557 0.000550 + 13 H -0.000184 -0.000002 0.000000 0.002815 0.000552 -0.033161 + 14 H 0.002300 0.315809 -0.057931 0.003359 -0.000019 -0.000010 + 15 H -0.000001 0.000000 0.000000 0.000324 0.003660 0.003613 + 16 C -0.010675 -0.027687 0.359555 0.000279 0.000187 0.000160 + 17 C 0.000339 0.001368 -0.045481 -0.000010 -0.000002 -0.000016 + 18 C 0.000241 -0.001698 -0.039754 -0.001423 -0.001749 0.000955 + 19 C 0.000012 0.000004 0.006387 -0.000002 0.000000 -0.000001 + 20 H 0.000021 0.000103 -0.004761 0.000000 0.000000 0.000000 + 21 C -0.000002 0.000279 0.004260 -0.000162 -0.000105 0.000049 + 22 H 0.002634 0.000622 -0.004632 0.001059 0.002851 -0.000352 + 23 C -0.000011 -0.000010 0.000487 0.000008 0.000005 -0.000003 + 24 H 0.000000 0.000000 -0.000167 0.000000 0.000000 0.000000 + 25 H 0.000001 0.000001 -0.000150 -0.000002 0.000071 -0.000021 + 26 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 + 27 N -0.000149 -0.030961 0.493081 -0.000016 0.000001 0.000002 + 28 O 0.001356 -0.005411 -0.100298 0.000006 0.000000 0.000000 + 7 8 9 10 11 12 + 1 C 0.004893 -0.001725 0.005007 -0.001972 0.000881 -0.000184 + 2 C -0.000062 0.000968 -0.000041 0.001092 0.000032 -0.000001 + 3 C 0.000000 -0.000002 -0.000001 -0.000013 0.000000 0.000000 + 4 C -0.032801 -0.038644 -0.031848 -0.037056 -0.026003 0.002774 + 5 C 0.536545 0.369432 -0.038334 0.004008 -0.045816 -0.033557 + 6 C -0.037830 0.003928 0.537839 0.369424 -0.045497 0.000550 + 7 C 4.874844 -0.035014 -0.035335 0.000132 0.552689 0.370568 + 8 H -0.035014 0.516487 0.000146 -0.000132 0.003477 -0.003582 + 9 C -0.035335 0.000146 4.873533 -0.035374 0.552173 0.003388 + 10 H 0.000132 -0.000132 -0.035374 0.512250 0.003505 0.000013 + 11 C 0.552689 0.003477 0.552173 0.003505 4.854427 -0.035969 + 12 H 0.370568 -0.003582 0.003388 0.000013 -0.035969 0.526797 + 13 H 0.003402 0.000013 0.370590 -0.003585 -0.036267 -0.000143 + 14 H 0.000001 -0.000005 0.000001 0.000001 0.000000 0.000000 + 15 H -0.036467 -0.000128 -0.036226 -0.000126 0.372070 -0.003468 + 16 C 0.000003 -0.000004 0.000001 0.000056 0.000001 0.000000 + 17 C 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 + 18 C -0.000213 -0.000092 0.000016 0.000074 0.000009 0.000001 + 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 21 C 0.000003 0.000003 0.000002 -0.000004 0.000007 -0.000001 + 22 H 0.000264 0.000626 -0.000132 -0.000010 -0.000006 -0.000004 + 23 C 0.000000 0.000000 -0.000001 -0.000001 0.000000 0.000000 + 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 25 H 0.000071 -0.000001 0.000002 0.000000 0.000022 0.000000 + 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 27 N 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 + 28 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000184 0.002300 -0.000001 -0.010675 0.000339 0.000241 + 2 C -0.000002 0.315809 0.000000 -0.027687 0.001368 -0.001698 + 3 C 0.000000 -0.057931 0.000000 0.359555 -0.045481 -0.039754 + 4 C 0.002815 0.003359 0.000324 0.000279 -0.000010 -0.001423 + 5 C 0.000552 -0.000019 0.003660 0.000187 -0.000002 -0.001749 + 6 C -0.033161 -0.000010 0.003613 0.000160 -0.000016 0.000955 + 7 C 0.003402 0.000001 -0.036467 0.000003 0.000000 -0.000213 + 8 H 0.000013 -0.000005 -0.000128 -0.000004 0.000000 -0.000092 + 9 C 0.370590 0.000001 -0.036226 0.000001 0.000000 0.000016 + 10 H -0.003585 0.000001 -0.000126 0.000056 0.000002 0.000074 + 11 C -0.036267 0.000000 0.372070 0.000001 0.000000 0.000009 + 12 H -0.000143 0.000000 -0.003468 0.000000 0.000000 0.000001 + 13 H 0.525896 0.000000 -0.003475 0.000000 0.000000 -0.000001 + 14 H 0.000000 0.478442 0.000000 0.001480 0.000028 0.000133 + 15 H -0.003475 0.000000 0.527266 0.000000 0.000000 0.000000 + 16 C 0.000000 0.001480 0.000000 4.738332 0.556854 0.538371 + 17 C 0.000000 0.000028 0.000000 0.556854 4.915181 -0.052346 + 18 C -0.000001 0.000133 0.000000 0.538371 -0.052346 4.933962 + 19 C 0.000000 0.000001 0.000000 -0.033292 0.531031 -0.036636 + 20 H 0.000000 0.000010 0.000000 -0.037952 0.368518 0.004334 + 21 C 0.000000 -0.000001 0.000000 -0.028877 -0.036895 0.535533 + 22 H 0.000000 -0.000040 0.000000 -0.037825 0.003854 0.364315 + 23 C 0.000000 0.000000 0.000000 -0.028179 -0.045249 -0.044216 + 24 H 0.000000 0.000000 0.000000 0.002854 -0.032957 0.000554 + 25 H 0.000000 0.000000 0.000000 0.002693 0.000590 -0.033813 + 26 H 0.000000 0.000000 0.000000 0.000384 0.003663 0.003705 + 27 N 0.000000 -0.024930 0.000000 -0.055977 -0.007032 0.002540 + 28 O 0.000000 0.037789 0.000000 0.002320 -0.000034 -0.000011 + 19 20 21 22 23 24 + 1 C 0.000012 0.000021 -0.000002 0.002634 -0.000011 0.000000 + 2 C 0.000004 0.000103 0.000279 0.000622 -0.000010 0.000000 + 3 C 0.006387 -0.004761 0.004260 -0.004632 0.000487 -0.000167 + 4 C -0.000002 0.000000 -0.000162 0.001059 0.000008 0.000000 + 5 C 0.000000 0.000000 -0.000105 0.002851 0.000005 0.000000 + 6 C -0.000001 0.000000 0.000049 -0.000352 -0.000003 0.000000 + 7 C 0.000000 0.000000 0.000003 0.000264 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000003 0.000626 0.000000 0.000000 + 9 C 0.000000 0.000000 0.000002 -0.000132 -0.000001 0.000000 + 10 H 0.000000 0.000000 -0.000004 -0.000010 -0.000001 0.000000 + 11 C 0.000000 0.000000 0.000007 -0.000006 0.000000 0.000000 + 12 H 0.000000 0.000000 -0.000001 -0.000004 0.000000 0.000000 + 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 H 0.000001 0.000010 -0.000001 -0.000040 0.000000 0.000000 + 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 16 C -0.033292 -0.037952 -0.028877 -0.037825 -0.028179 0.002854 + 17 C 0.531031 0.368518 -0.036895 0.003854 -0.045249 -0.032957 + 18 C -0.036636 0.004334 0.535533 0.364315 -0.044216 0.000554 + 19 C 4.880436 -0.034372 -0.035175 0.000179 0.552999 0.369717 + 20 H -0.034372 0.515343 0.000201 -0.000131 0.003431 -0.003600 + 21 C -0.035175 0.000201 4.871681 -0.034717 0.555924 0.003454 + 22 H 0.000179 -0.000131 -0.034717 0.517041 0.003587 0.000012 + 23 C 0.552999 0.003431 0.555924 0.003587 4.854291 -0.036328 + 24 H 0.369717 -0.003600 0.003454 0.000012 -0.036328 0.529905 + 25 H 0.003460 0.000013 0.370950 -0.003469 -0.036641 -0.000144 + 26 H -0.037054 -0.000128 -0.036642 -0.000132 0.371793 -0.003529 + 27 N 0.000480 0.004038 -0.000114 0.000008 0.000004 -0.000005 + 28 O -0.000001 -0.000133 0.000000 -0.000003 0.000000 0.000000 + 25 26 27 28 + 1 C 0.000001 0.000000 -0.000149 0.001356 + 2 C 0.000001 0.000000 -0.030961 -0.005411 + 3 C -0.000150 0.000004 0.493081 -0.100298 + 4 C -0.000002 0.000000 -0.000016 0.000006 + 5 C 0.000071 0.000000 0.000001 0.000000 + 6 C -0.000021 0.000000 0.000002 0.000000 + 7 C 0.000071 0.000000 0.000000 0.000000 + 8 H -0.000001 0.000000 0.000000 0.000000 + 9 C 0.000002 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 -0.000001 0.000000 + 11 C 0.000022 0.000000 0.000000 0.000000 + 12 H 0.000000 0.000000 0.000000 0.000000 + 13 H 0.000000 0.000000 0.000000 0.000000 + 14 H 0.000000 0.000000 -0.024930 0.037789 + 15 H 0.000000 0.000000 0.000000 0.000000 + 16 C 0.002693 0.000384 -0.055977 0.002320 + 17 C 0.000590 0.003663 -0.007032 -0.000034 + 18 C -0.033813 0.003705 0.002540 -0.000011 + 19 C 0.003460 -0.037054 0.000480 -0.000001 + 20 H 0.000013 -0.000128 0.004038 -0.000133 + 21 C 0.370950 -0.036642 -0.000114 0.000000 + 22 H -0.003469 -0.000132 0.000008 -0.000003 + 23 C -0.036641 0.371793 0.000004 0.000000 + 24 H -0.000144 -0.003529 -0.000005 0.000000 + 25 H 0.531036 -0.003528 0.000000 0.000000 + 26 H -0.003528 0.533908 0.000000 0.000000 + 27 N 0.000000 0.000000 6.299668 0.266880 + 28 O 0.000000 0.000000 0.266880 8.274543 + Mulliken atomic charges: + 1 + 1 C 0.177583 + 2 C -0.430871 + 3 C 0.230418 + 4 C -0.003329 + 5 C -0.163310 + 6 C -0.149145 + 7 C -0.165694 + 8 H 0.184249 + 9 C -0.165407 + 10 H 0.187717 + 11 C -0.149733 + 12 H 0.172818 + 13 H 0.173550 + 14 H 0.243583 + 15 H 0.172958 + 16 C 0.056936 + 17 C -0.161408 + 18 C -0.172792 + 19 C -0.168173 + 20 H 0.185066 + 21 C -0.169652 + 22 H 0.184399 + 23 C -0.151890 + 24 H 0.170235 + 25 H 0.168860 + 26 H 0.167553 + 27 N 0.052483 + 28 O -0.477003 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.177583 + 2 C -0.187288 + 3 C 0.230418 + 4 C -0.003329 + 5 C 0.020940 + 6 C 0.038572 + 7 C 0.007124 + 9 C 0.008144 + 11 C 0.023224 + 16 C 0.056936 + 17 C 0.023658 + 18 C 0.011607 + 19 C 0.002062 + 21 C -0.000792 + 23 C 0.015663 + 27 N 0.052483 + 28 O -0.477003 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 4486.4641 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 4.4058 Y= 4.1972 Z= 0.1209 Tot= 6.0862 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -96.9991 YY= -100.8873 ZZ= -92.6516 + XY= -9.4086 XZ= -3.9336 YZ= 2.0328 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1531 YY= -4.0413 ZZ= 4.1944 + XY= -9.4086 XZ= -3.9336 YZ= 2.0328 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 60.6986 YYY= 43.6515 ZZZ= 3.4362 XYY= 16.4187 + XXY= 67.3523 XXZ= 7.7681 XZZ= 11.7286 YZZ= -5.2409 + YYZ= 0.0715 XYZ= -3.5115 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3716.0094 YYYY= -1780.3101 ZZZZ= -404.8360 XXXY= -34.9534 + XXXZ= -66.3024 YYYX= -87.2062 YYYZ= 9.0317 ZZZX= -5.4033 + ZZZY= 9.6354 XXYY= -1064.3658 XXZZ= -653.3934 YYZZ= -385.7756 + XXYZ= 45.2894 YYXZ= -20.7921 ZZXY= 23.6614 + N-N= 1.024795835599D+03 E-N=-3.691730924440D+03 KE= 7.016000644876D+02 + 1\1\GINC-MAGGIE\FTS\RB2PLYPD-FC\6-31G(d)\C15H11N1O1\HABERHAUER\20-Mar- + 2015\0\\# opt=(calcfc,ts) 6-31g(d) rb2plypd=fc freq\\xxx\\0,1\C,0.7677 + 523285,-1.7210289411,-0.0088225739\C,-0.3460513166,-2.2650424835,-0.08 + 09332876\C,-1.9816921574,-1.1193774666,-0.1560598798\C,1.9172819914,-0 + .8967125481,0.0624720754\C,2.6723542613,-0.6215578402,-1.0978744483\C, + 2.3220960034,-0.3391243012,1.2937164221\C,3.7961364697,0.1964081078,-1 + .0236981356\H,2.3665645095,-1.0570694356,-2.0436147355\C,3.4489906007, + 0.4751512846,1.3551656393\H,1.7401030527,-0.5484405019,2.1847578479\C, + 4.1887282564,0.7471468231,0.2000935645\H,4.3696503828,0.4033265017,-1. + 9216714586\H,3.7508738718,0.9019178589,2.3063275103\H,-0.9091914059,-3 + .191196897,-0.0814791121\H,5.0662733526,1.383362949,0.2535631307\C,-1. + 8655433019,0.3244952031,-0.1313032155\C,-2.8204698396,1.0979701358,0.5 + 550200239\C,-0.7943627436,0.9593780599,-0.7770870517\C,-2.7000410622,2 + .4841457914,0.5860505527\H,-3.6451362132,0.6013250381,1.0553148234\C,- + 0.6783645753,2.3481662368,-0.7323564385\H,-0.0655527096,0.3673285879,- + 1.3142077428\C,-1.6268031252,3.1139734084,-0.0523050632\H,-3.441525263 + 9,3.0741524459,1.1152785269\H,0.154690652,2.8302120647,-1.2336698667\H + ,-1.5331078222,4.1946765031,-0.0195186941\N,-2.9148138683,-1.922403735 + 5,-0.0983966309\O,-3.2520723281,-3.1018708495,-0.0360297822\\Version=E + M64L-G09RevA.02\State=1-A\HF=-706.4953472\MP2=-707.275539\RMSD=7.590e- + 09\RMSF=9.034e-06\Dipole=1.1367059,1.4323462,0.0740435\PG=C01 [X(C15H1 + 1N1O1)]\\@ + + + GOD GAVE US TWO ENDS... ONE TO SIT ON... + AND THE OTHER TO THINK WITH... + YOUR SUCCESS DEPENDS UPON WHICH END YOU + USE THE MOST... + + IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. + SOURCE UNKNOWN(IT'S JUST AS WELL.) + Job cpu time: 1 days 1 hours 42 minutes 17.1 seconds. + File lengths (MBytes): RWF= 37861 Int= 0 D2E= 0 Chk= 8 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 20 07:10:05 2015. + Link1: Proceeding to internal job step number 2. + ---------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB2PLYPD(FC)/6-31G(d) + Freq + ---------------------------------------------------------------------- + 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; + 2/9=110,12=2,40=1/2; + 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,74=-49,116=1/1,2,3; + 4/5=101/1; + 5/5=2,98=1/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/5=1,10=4,18=20,30=1/3; + 99//99; + --- + xxx + --- + Redundant internal coordinates taken from checkpoint file: + /scratch/g09/Gau-12561.chk + Charge = 0 Multiplicity = 1 + C,0,0.7677523285,-1.7210289411,-0.0088225739 + C,0,-0.3460513166,-2.2650424835,-0.0809332876 + C,0,-1.9816921574,-1.1193774666,-0.1560598798 + C,0,1.9172819914,-0.8967125481,0.0624720754 + C,0,2.6723542613,-0.6215578402,-1.0978744483 + C,0,2.3220960034,-0.3391243012,1.2937164221 + C,0,3.7961364697,0.1964081078,-1.0236981356 + H,0,2.3665645095,-1.0570694356,-2.0436147355 + C,0,3.4489906007,0.4751512846,1.3551656393 + H,0,1.7401030527,-0.5484405019,2.1847578479 + C,0,4.1887282564,0.7471468231,0.2000935645 + H,0,4.3696503828,0.4033265017,-1.9216714586 + H,0,3.7508738718,0.9019178589,2.3063275103 + H,0,-0.9091914059,-3.191196897,-0.0814791121 + H,0,5.0662733526,1.383362949,0.2535631307 + C,0,-1.8655433019,0.3244952031,-0.1313032155 + C,0,-2.8204698396,1.0979701358,0.5550200239 + C,0,-0.7943627436,0.9593780599,-0.7770870517 + C,0,-2.7000410622,2.4841457914,0.5860505527 + H,0,-3.6451362132,0.6013250381,1.0553148234 + C,0,-0.6783645753,2.3481662368,-0.7323564385 + H,0,-0.0655527096,0.3673285879,-1.3142077428 + C,0,-1.6268031252,3.1139734084,-0.0523050632 + H,0,-3.4415252639,3.0741524459,1.1152785269 + H,0,0.154690652,2.8302120647,-1.2336698667 + H,0,-1.5331078222,4.1946765031,-0.0195186941 + N,0,-2.9148138683,-1.9224037355,-0.0983966309 + O,0,-3.2520723281,-3.1018708495,-0.0360297822 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.2417 calculate D2E/DX2 analytically ! + ! R2 R(1,4) 1.4163 calculate D2E/DX2 analytically ! + ! R3 R(2,3) 1.9984 calculate D2E/DX2 analytically ! + ! R4 R(2,14) 1.0839 calculate D2E/DX2 analytically ! + ! R5 R(3,14) 2.3341 calculate D2E/DX2 analytically ! + ! R6 R(3,16) 1.4487 calculate D2E/DX2 analytically ! + ! R7 R(3,27) 1.2324 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.4115 calculate D2E/DX2 analytically ! + ! R9 R(4,6) 1.4109 calculate D2E/DX2 analytically ! + ! R10 R(5,7) 1.3919 calculate D2E/DX2 analytically ! + ! R11 R(5,8) 1.0852 calculate D2E/DX2 analytically ! + ! R12 R(6,9) 1.3917 calculate D2E/DX2 analytically ! + ! R13 R(6,10) 1.0847 calculate D2E/DX2 analytically ! + ! R14 R(7,11) 1.3983 calculate D2E/DX2 analytically ! + ! R15 R(7,12) 1.0854 calculate D2E/DX2 analytically ! + ! R16 R(9,11) 1.3984 calculate D2E/DX2 analytically ! + ! R17 R(9,13) 1.0853 calculate D2E/DX2 analytically ! + ! R18 R(11,15) 1.0852 calculate D2E/DX2 analytically ! + ! R19 R(14,27) 2.3733 calculate D2E/DX2 analytically ! + ! R20 R(14,28) 2.345 calculate D2E/DX2 analytically ! + ! R21 R(16,17) 1.4075 calculate D2E/DX2 analytically ! + ! R22 R(16,18) 1.4027 calculate D2E/DX2 analytically ! + ! R23 R(17,19) 1.3917 calculate D2E/DX2 analytically ! + ! R24 R(17,20) 1.0849 calculate D2E/DX2 analytically ! + ! R25 R(18,21) 1.3943 calculate D2E/DX2 analytically ! + ! R26 R(18,22) 1.0818 calculate D2E/DX2 analytically ! + ! R27 R(19,23) 1.3986 calculate D2E/DX2 analytically ! + ! R28 R(19,24) 1.0854 calculate D2E/DX2 analytically ! + ! R29 R(21,23) 1.3959 calculate D2E/DX2 analytically ! + ! R30 R(21,25) 1.0852 calculate D2E/DX2 analytically ! + ! R31 R(23,26) 1.0853 calculate D2E/DX2 analytically ! + ! R32 R(27,28) 1.2283 calculate D2E/DX2 analytically ! + ! A1 A(2,1,4) 170.3922 calculate D2E/DX2 analytically ! + ! A2 A(1,2,3) 119.026 calculate D2E/DX2 analytically ! + ! A3 A(1,2,14) 147.1861 calculate D2E/DX2 analytically ! + ! A4 A(2,3,16) 120.3384 calculate D2E/DX2 analytically ! + ! A5 A(2,3,27) 104.1463 calculate D2E/DX2 analytically ! + ! A6 A(14,3,16) 147.9129 calculate D2E/DX2 analytically ! + ! A7 A(16,3,27) 135.1769 calculate D2E/DX2 analytically ! + ! A8 A(1,4,5) 120.4149 calculate D2E/DX2 analytically ! + ! A9 A(1,4,6) 120.4506 calculate D2E/DX2 analytically ! + ! A10 A(5,4,6) 119.1345 calculate D2E/DX2 analytically ! + ! A11 A(4,5,7) 120.1754 calculate D2E/DX2 analytically ! + ! A12 A(4,5,8) 119.1747 calculate D2E/DX2 analytically ! + ! A13 A(7,5,8) 120.6498 calculate D2E/DX2 analytically ! + ! A14 A(4,6,9) 120.1383 calculate D2E/DX2 analytically ! + ! A15 A(4,6,10) 119.1214 calculate D2E/DX2 analytically ! + ! A16 A(9,6,10) 120.7389 calculate D2E/DX2 analytically ! + ! A17 A(5,7,11) 120.3173 calculate D2E/DX2 analytically ! + ! A18 A(5,7,12) 119.6395 calculate D2E/DX2 analytically ! + ! A19 A(11,7,12) 120.0431 calculate D2E/DX2 analytically ! + ! A20 A(6,9,11) 120.3779 calculate D2E/DX2 analytically ! + ! A21 A(6,9,13) 119.6035 calculate D2E/DX2 analytically ! + ! A22 A(11,9,13) 120.0184 calculate D2E/DX2 analytically ! + ! A23 A(7,11,9) 119.8557 calculate D2E/DX2 analytically ! + ! A24 A(7,11,15) 120.0712 calculate D2E/DX2 analytically ! + ! A25 A(9,11,15) 120.0731 calculate D2E/DX2 analytically ! + ! A26 A(2,14,27) 88.9834 calculate D2E/DX2 analytically ! + ! A27 A(2,14,28) 119.1113 calculate D2E/DX2 analytically ! + ! A28 A(3,14,28) 60.5112 calculate D2E/DX2 analytically ! + ! A29 A(3,16,17) 120.1067 calculate D2E/DX2 analytically ! + ! A30 A(3,16,18) 120.295 calculate D2E/DX2 analytically ! + ! A31 A(17,16,18) 119.5945 calculate D2E/DX2 analytically ! + ! A32 A(16,17,19) 119.9661 calculate D2E/DX2 analytically ! + ! A33 A(16,17,20) 119.2742 calculate D2E/DX2 analytically ! + ! A34 A(19,17,20) 120.7596 calculate D2E/DX2 analytically ! + ! A35 A(16,18,21) 119.972 calculate D2E/DX2 analytically ! + ! A36 A(16,18,22) 119.6947 calculate D2E/DX2 analytically ! + ! A37 A(21,18,22) 120.3318 calculate D2E/DX2 analytically ! + ! A38 A(17,19,23) 120.3153 calculate D2E/DX2 analytically ! + ! A39 A(17,19,24) 119.5505 calculate D2E/DX2 analytically ! + ! A40 A(23,19,24) 120.1329 calculate D2E/DX2 analytically ! + ! A41 A(18,21,23) 120.3672 calculate D2E/DX2 analytically ! + ! A42 A(18,21,25) 119.4374 calculate D2E/DX2 analytically ! + ! A43 A(23,21,25) 120.1951 calculate D2E/DX2 analytically ! + ! A44 A(19,23,21) 119.7823 calculate D2E/DX2 analytically ! + ! A45 A(19,23,26) 120.0602 calculate D2E/DX2 analytically ! + ! A46 A(21,23,26) 120.1575 calculate D2E/DX2 analytically ! + ! A47 A(3,27,28) 146.7121 calculate D2E/DX2 analytically ! + ! D1 D(4,1,2,3) -1.7637 calculate D2E/DX2 analytically ! + ! D2 D(4,1,2,14) -177.2589 calculate D2E/DX2 analytically ! + ! D3 D(2,1,4,5) -97.3371 calculate D2E/DX2 analytically ! + ! D4 D(2,1,4,6) 82.6163 calculate D2E/DX2 analytically ! + ! D5 D(1,2,3,16) 0.2156 calculate D2E/DX2 analytically ! + ! D6 D(1,2,3,27) -174.0753 calculate D2E/DX2 analytically ! + ! D7 D(1,2,14,27) 174.3018 calculate D2E/DX2 analytically ! + ! D8 D(1,2,14,28) 172.6057 calculate D2E/DX2 analytically ! + ! D9 D(16,3,14,28) 172.9162 calculate D2E/DX2 analytically ! + ! D10 D(2,3,16,17) -143.3003 calculate D2E/DX2 analytically ! + ! D11 D(2,3,16,18) 35.977 calculate D2E/DX2 analytically ! + ! D12 D(14,3,16,17) -141.3559 calculate D2E/DX2 analytically ! + ! D13 D(14,3,16,18) 37.9213 calculate D2E/DX2 analytically ! + ! D14 D(27,3,16,17) 28.8347 calculate D2E/DX2 analytically ! + ! D15 D(27,3,16,18) -151.8881 calculate D2E/DX2 analytically ! + ! D16 D(2,3,27,28) -1.6825 calculate D2E/DX2 analytically ! + ! D17 D(16,3,27,28) -174.6868 calculate D2E/DX2 analytically ! + ! D18 D(1,4,5,7) 179.5736 calculate D2E/DX2 analytically ! + ! D19 D(1,4,5,8) -0.5738 calculate D2E/DX2 analytically ! + ! D20 D(6,4,5,7) -0.3804 calculate D2E/DX2 analytically ! + ! D21 D(6,4,5,8) 179.4722 calculate D2E/DX2 analytically ! + ! D22 D(1,4,6,9) -179.6911 calculate D2E/DX2 analytically ! + ! D23 D(1,4,6,10) -0.1244 calculate D2E/DX2 analytically ! + ! D24 D(5,4,6,9) 0.2629 calculate D2E/DX2 analytically ! + ! D25 D(5,4,6,10) 179.8296 calculate D2E/DX2 analytically ! + ! D26 D(4,5,7,11) 0.2533 calculate D2E/DX2 analytically ! + ! D27 D(4,5,7,12) -179.9175 calculate D2E/DX2 analytically ! + ! D28 D(8,5,7,11) -179.5971 calculate D2E/DX2 analytically ! + ! D29 D(8,5,7,12) 0.2322 calculate D2E/DX2 analytically ! + ! D30 D(4,6,9,11) -0.0178 calculate D2E/DX2 analytically ! + ! D31 D(4,6,9,13) 179.8186 calculate D2E/DX2 analytically ! + ! D32 D(10,6,9,11) -179.5774 calculate D2E/DX2 analytically ! + ! D33 D(10,6,9,13) 0.2589 calculate D2E/DX2 analytically ! + ! D34 D(5,7,11,9) -0.0046 calculate D2E/DX2 analytically ! + ! D35 D(5,7,11,15) 179.9249 calculate D2E/DX2 analytically ! + ! D36 D(12,7,11,9) -179.8331 calculate D2E/DX2 analytically ! + ! D37 D(12,7,11,15) 0.0964 calculate D2E/DX2 analytically ! + ! D38 D(6,9,11,7) -0.1137 calculate D2E/DX2 analytically ! + ! D39 D(6,9,11,15) 179.9568 calculate D2E/DX2 analytically ! + ! D40 D(13,9,11,7) -179.9494 calculate D2E/DX2 analytically ! + ! D41 D(13,9,11,15) 0.1211 calculate D2E/DX2 analytically ! + ! D42 D(3,16,17,19) 179.4791 calculate D2E/DX2 analytically ! + ! D43 D(3,16,17,20) -0.5266 calculate D2E/DX2 analytically ! + ! D44 D(18,16,17,19) 0.1968 calculate D2E/DX2 analytically ! + ! D45 D(18,16,17,20) -179.8089 calculate D2E/DX2 analytically ! + ! D46 D(3,16,18,21) -179.0573 calculate D2E/DX2 analytically ! + ! D47 D(3,16,18,22) 1.3902 calculate D2E/DX2 analytically ! + ! D48 D(17,16,18,21) 0.2236 calculate D2E/DX2 analytically ! + ! D49 D(17,16,18,22) -179.3289 calculate D2E/DX2 analytically ! + ! D50 D(16,17,19,23) -0.5624 calculate D2E/DX2 analytically ! + ! D51 D(16,17,19,24) 179.8555 calculate D2E/DX2 analytically ! + ! D52 D(20,17,19,23) 179.4434 calculate D2E/DX2 analytically ! + ! D53 D(20,17,19,24) -0.1387 calculate D2E/DX2 analytically ! + ! D54 D(16,18,21,23) -0.2813 calculate D2E/DX2 analytically ! + ! D55 D(16,18,21,25) 179.9025 calculate D2E/DX2 analytically ! + ! D56 D(22,18,21,23) 179.2684 calculate D2E/DX2 analytically ! + ! D57 D(22,18,21,25) -0.5479 calculate D2E/DX2 analytically ! + ! D58 D(17,19,23,21) 0.5057 calculate D2E/DX2 analytically ! + ! D59 D(17,19,23,26) -179.5659 calculate D2E/DX2 analytically ! + ! D60 D(24,19,23,21) -179.9146 calculate D2E/DX2 analytically ! + ! D61 D(24,19,23,26) 0.0137 calculate D2E/DX2 analytically ! + ! D62 D(18,21,23,19) -0.0819 calculate D2E/DX2 analytically ! + ! D63 D(18,21,23,26) 179.9898 calculate D2E/DX2 analytically ! + ! D64 D(25,21,23,19) 179.733 calculate D2E/DX2 analytically ! + ! D65 D(25,21,23,26) -0.1953 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.767752 -1.721029 -0.008823 + 2 6 0 -0.346051 -2.265042 -0.080933 + 3 6 0 -1.981692 -1.119377 -0.156060 + 4 6 0 1.917282 -0.896713 0.062472 + 5 6 0 2.672354 -0.621558 -1.097874 + 6 6 0 2.322096 -0.339124 1.293716 + 7 6 0 3.796136 0.196408 -1.023698 + 8 1 0 2.366565 -1.057069 -2.043615 + 9 6 0 3.448991 0.475151 1.355166 + 10 1 0 1.740103 -0.548441 2.184758 + 11 6 0 4.188728 0.747147 0.200094 + 12 1 0 4.369650 0.403327 -1.921671 + 13 1 0 3.750874 0.901918 2.306328 + 14 1 0 -0.909191 -3.191197 -0.081479 + 15 1 0 5.066273 1.383363 0.253563 + 16 6 0 -1.865543 0.324495 -0.131303 + 17 6 0 -2.820470 1.097970 0.555020 + 18 6 0 -0.794363 0.959378 -0.777087 + 19 6 0 -2.700041 2.484146 0.586051 + 20 1 0 -3.645136 0.601325 1.055315 + 21 6 0 -0.678365 2.348166 -0.732356 + 22 1 0 -0.065553 0.367329 -1.314208 + 23 6 0 -1.626803 3.113973 -0.052305 + 24 1 0 -3.441525 3.074152 1.115279 + 25 1 0 0.154691 2.830212 -1.233670 + 26 1 0 -1.533108 4.194677 -0.019519 + 27 7 0 -2.914814 -1.922404 -0.098397 + 28 8 0 -3.252072 -3.101871 -0.036030 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.241656 0.000000 + 3 C 2.818352 1.998378 0.000000 + 4 C 1.416333 2.648692 3.911436 0.000000 + 5 C 2.454054 3.584129 4.774410 1.411470 0.000000 + 6 C 2.454028 3.566207 4.607954 1.410936 2.433548 + 7 C 3.725272 4.909711 5.988939 2.429974 1.391926 + 8 H 2.671595 3.559438 4.740684 2.159438 1.085174 + 9 C 3.724609 4.896262 5.858211 2.428827 2.797024 + 10 H 2.670623 3.525921 4.433639 2.157958 3.413226 + 11 C 4.223578 5.451283 6.456380 2.807255 2.420220 + 12 H 4.598429 5.722443 6.765764 3.411897 2.147055 + 13 H 4.597693 5.702056 6.558300 3.410574 3.882367 + 14 H 2.231325 1.083923 2.334150 3.643396 4.523668 + 15 H 5.308802 6.535748 7.490348 3.892481 3.402490 + 16 C 3.336677 3.002848 1.448748 3.979782 4.735165 + 17 C 4.597827 4.223392 2.475038 5.164073 5.988318 + 18 C 3.196094 3.329039 2.473186 3.391600 3.823662 + 19 C 5.482970 5.342371 3.748617 5.746652 6.429901 + 20 H 5.098951 4.515649 2.682404 5.845541 6.785452 + 21 C 4.378710 4.670811 3.748952 4.230647 4.492236 + 22 H 2.599936 2.920449 2.687600 2.724827 2.919046 + 23 C 5.395650 5.529463 4.249467 5.353440 5.790524 + 24 H 6.478841 6.286484 4.618778 6.752258 7.479027 + 25 H 4.752882 5.247968 4.617860 4.321652 4.274551 + 26 H 6.347412 6.568169 5.334702 6.150947 6.484202 + 27 N 3.689156 2.591572 1.232434 4.942375 5.823024 + 28 O 4.250465 3.024443 2.357658 5.620912 6.509862 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.798214 0.000000 + 8 H 3.413972 2.157571 0.000000 + 9 C 1.391658 2.420165 3.882146 0.000000 + 10 H 1.084658 3.882816 4.304683 2.157837 0.000000 + 11 C 2.420808 1.398252 3.407302 1.398351 3.407815 + 12 H 3.883611 1.085398 2.481931 3.404473 4.968213 + 13 H 2.146386 3.404242 4.967488 1.085344 2.482240 + 14 H 4.524014 5.873990 4.374363 5.873654 4.374786 + 15 H 3.402850 2.157199 4.303622 2.157309 4.304043 + 16 C 4.472963 5.733009 4.845244 5.520558 4.373424 + 17 C 5.390445 6.861825 6.188895 6.350927 5.115226 + 18 C 3.960638 4.660002 3.957476 4.773576 4.179660 + 19 C 5.804611 7.072861 6.717577 6.514460 5.609574 + 20 H 6.045589 7.736846 6.963776 7.101582 5.621246 + 21 C 4.508799 4.973540 4.752538 4.990090 4.769578 + 22 H 3.605719 3.876371 2.911381 4.414657 4.042497 + 23 C 5.415668 6.234105 6.108183 5.891353 5.454703 + 24 H 6.700868 8.077152 7.796121 7.368281 6.412194 + 25 H 4.596740 4.499015 4.545256 4.806328 5.061074 + 26 H 6.094467 6.737609 6.847280 6.367569 6.170081 + 27 N 5.645350 7.098056 5.694351 6.954072 5.363657 + 28 O 6.361788 7.844194 6.307194 7.722354 6.031063 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.157042 0.000000 + 13 H 2.156825 4.302029 0.000000 + 14 H 6.448149 6.646283 6.646158 0.000000 + 15 H 1.085226 2.485438 2.485137 7.532930 0.000000 + 16 C 6.078048 6.487625 6.149764 3.643787 7.022778 + 17 C 7.026942 7.636384 6.803534 4.738678 7.897661 + 18 C 5.082432 5.318486 5.492715 4.210027 5.965657 + 19 C 7.114863 7.784537 6.861276 5.988510 7.850981 + 20 H 7.881757 8.552102 7.507087 4.812579 8.783111 + 21 C 5.207813 5.538892 5.562678 5.582246 5.907939 + 22 H 4.531697 4.476755 5.287643 3.859333 5.461307 + 23 C 6.283787 6.841023 6.275010 6.345943 6.919960 + 24 H 8.029526 8.796070 7.607089 6.862911 8.716878 + 25 H 4.761124 4.912128 5.402077 6.222279 5.331874 + 26 H 6.683794 7.268774 6.646223 7.412438 7.178432 + 27 N 7.594466 7.861092 7.628295 2.373319 8.645792 + 28 O 8.380704 8.598413 8.399894 2.345024 9.454949 + 16 17 18 19 20 + 16 C 0.000000 + 17 C 1.407547 0.000000 + 18 C 1.402691 2.428750 0.000000 + 19 C 2.423855 1.391743 2.795473 0.000000 + 20 H 2.156768 1.084908 3.407757 2.158339 0.000000 + 21 C 2.421963 2.794449 1.394342 2.417408 3.879298 + 22 H 2.154313 3.408433 1.081751 3.877167 4.299164 + 23 C 2.800790 2.420321 2.420857 1.398578 3.407916 + 24 H 3.405628 2.145902 3.880823 1.085352 2.481920 + 25 H 3.402231 3.879646 2.146902 3.403034 4.964481 + 26 H 3.886041 3.402497 3.403940 2.157397 4.304429 + 27 N 2.480042 3.091684 3.641648 4.464558 2.869430 + 28 O 3.697502 4.263131 4.804503 5.647593 3.880617 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.153557 0.000000 + 23 C 1.395875 3.402052 0.000000 + 24 H 3.402333 4.962508 2.158252 0.000000 + 25 H 1.085202 2.474023 2.156354 4.302306 0.000000 + 26 H 2.155997 4.298666 1.085252 2.487046 2.486884 + 27 N 4.862240 3.852189 5.198672 5.168753 5.770447 + 28 O 6.067268 4.880880 6.424833 6.285274 6.944781 + 26 27 28 + 26 H 0.000000 + 27 N 6.271683 0.000000 + 28 O 7.496313 1.228322 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.670884 -1.758136 0.049321 + 2 6 0 -0.473206 -2.236840 -0.010756 + 3 6 0 -2.037650 -0.998630 -0.124174 + 4 6 0 1.867319 -1.001890 0.100634 + 5 6 0 2.639236 -0.805772 -1.064669 + 6 6 0 2.302678 -0.433979 1.316644 + 7 6 0 3.809587 -0.054249 -1.010378 + 8 1 0 2.309545 -1.249503 -1.998484 + 9 6 0 3.475937 0.313309 1.358331 + 10 1 0 1.707872 -0.582477 2.211428 + 11 6 0 4.232349 0.507338 0.198340 + 12 1 0 4.395797 0.092160 -1.912049 + 13 1 0 3.801199 0.748703 2.297803 + 14 1 0 -1.090462 -3.127511 0.013502 + 15 1 0 5.146116 1.091547 0.236357 + 16 6 0 -1.835820 0.435897 -0.140592 + 17 6 0 -2.744093 1.284288 0.520059 + 18 6 0 -0.727751 0.987046 -0.800863 + 19 6 0 -2.541435 2.661171 0.511587 + 20 1 0 -3.597633 0.852215 1.031733 + 21 6 0 -0.529381 2.367195 -0.795731 + 22 1 0 -0.034629 0.337438 -1.318336 + 23 6 0 -1.431624 3.207368 -0.141107 + 24 1 0 -3.247317 3.309265 1.021187 + 25 1 0 0.331665 2.784173 -1.307975 + 26 1 0 -1.273833 4.281086 -0.139123 + 27 7 0 -3.016995 -1.742767 -0.046487 + 28 8 0 -3.423943 -2.897804 0.048686 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6409491 0.3261402 0.2398324 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1024.8119428559 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1024.7958355990 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the checkpoint file: /scratch/g09/Gau-12561.chk + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB2PLYPD) = -706.495347248 A.U. after 1 cycles + Convg = 0.1180D-08 -V/T = 2.0070 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + + **** Warning!!: The largest alpha MO coefficient is 0.10155355D+02 + + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Disk-based method using ON**2 memory for 41 occupieds at a time. + Permanent disk used for amplitudes= 200799567 words. + Estimated scratch disk usage= 1508646831 words. + Actual scratch disk usage= 1353945007 words. + JobTyp=1 Pass 1: I= 18 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2114817736D+00 E2= -0.1082076500D+00 + alpha-beta T2 = 0.1070623977D+01 E2= -0.5637764681D+00 + beta-beta T2 = 0.2114817736D+00 E2= -0.1082076500D+00 + E2(B2PLYPD) = -0.7801917680D+00 E(B2PLYPD) = -0.70727553901572D+03 + G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 84 vectors produced by pass 0 Test12= 1.46D-14 1.15D-09 XBig12= 3.64D+02 1.63D+01. + AX will form 84 AO Fock derivatives at one time. + 84 vectors produced by pass 1 Test12= 1.46D-14 1.15D-09 XBig12= 1.04D+02 2.92D+00. + 84 vectors produced by pass 2 Test12= 1.46D-14 1.15D-09 XBig12= 2.98D+00 3.17D-01. + 84 vectors produced by pass 3 Test12= 1.46D-14 1.15D-09 XBig12= 2.50D-02 1.56D-02. + 84 vectors produced by pass 4 Test12= 1.46D-14 1.15D-09 XBig12= 1.31D-04 1.13D-03. + 84 vectors produced by pass 5 Test12= 1.46D-14 1.15D-09 XBig12= 4.79D-07 5.90D-05. + 60 vectors produced by pass 6 Test12= 1.46D-14 1.15D-09 XBig12= 1.33D-09 3.51D-06. + 6 vectors produced by pass 7 Test12= 1.46D-14 1.15D-09 XBig12= 3.36D-12 1.76D-07. + 2 vectors produced by pass 8 Test12= 1.46D-14 1.15D-09 XBig12= 9.31D-15 9.34D-09. + Inverted reduced A of dimension 572 with in-core refinement. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + Discarding MO integrals. + Reordered first order wavefunction length = 322681608 + In DefCFB: NBatch= 1 ICI= 58 ICA=219 LFMax= 32 + Large arrays: LIAPS= 3898447032 LIARS= 369437670 words. + Semi-Direct transformation. + ModeAB= 4 MOrb= 58 LenV= 653558549 + LASXX= 526372446 LTotXX= 526372446 LenRXX= 1059583063 + LTotAB= 533210617 MaxLAS= 502801536 LenRXY= 0 + NonZer= 1585955509 LenScr= 2388263936 LnRSAI= 502801536 + LnScr1= 757160960 LExtra= 0 Total= 4707809495 + MaxDsk= -1 SrtSym= T ITran= 4 + JobTyp=0 Pass 1: I= 1 to 58. + (rs|ai) integrals will be sorted in core. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2114817736D+00 E2= -0.1082076500D+00 + alpha-beta T2 = 0.1070623977D+01 E2= -0.5637764681D+00 + beta-beta T2 = 0.2114817736D+00 E2= -0.1082076500D+00 + E2(B2PLYPD) = -0.7801917680D+00 E(B2PLYPD) = -0.70727553901572D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.57D-03 Max=1.73D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.00D-03 Max=6.14D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=1.29D-03 Max=5.09D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=8.89D-04 Max=2.50D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=6.31D-04 Max=1.96D-02 + LinEq1: Iter= 5 NonCon= 1 RMS=3.05D-04 Max=1.09D-02 + LinEq1: Iter= 6 NonCon= 1 RMS=2.68D-04 Max=1.02D-02 + LinEq1: Iter= 7 NonCon= 1 RMS=1.24D-04 Max=2.27D-03 + LinEq1: Iter= 8 NonCon= 1 RMS=7.73D-05 Max=3.39D-03 + LinEq1: Iter= 9 NonCon= 1 RMS=3.34D-05 Max=1.40D-03 + LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-05 Max=3.91D-04 + LinEq1: Iter= 11 NonCon= 1 RMS=7.39D-06 Max=2.49D-04 + LinEq1: Iter= 12 NonCon= 1 RMS=2.88D-06 Max=6.82D-05 + LinEq1: Iter= 13 NonCon= 1 RMS=1.22D-06 Max=3.98D-05 + LinEq1: Iter= 14 NonCon= 1 RMS=4.32D-07 Max=1.55D-05 + LinEq1: Iter= 15 NonCon= 1 RMS=2.83D-07 Max=1.07D-05 + LinEq1: Iter= 16 NonCon= 1 RMS=1.19D-07 Max=4.42D-06 + LinEq1: Iter= 17 NonCon= 1 RMS=5.87D-08 Max=2.23D-06 + LinEq1: Iter= 18 NonCon= 1 RMS=2.49D-08 Max=5.95D-07 + LinEq1: Iter= 19 NonCon= 1 RMS=1.31D-08 Max=3.62D-07 + LinEq1: Iter= 20 NonCon= 1 RMS=6.07D-09 Max=1.98D-07 + LinEq1: Iter= 21 NonCon= 1 RMS=3.01D-09 Max=4.91D-08 + LinEq1: Iter= 22 NonCon= 1 RMS=9.00D-10 Max=2.62D-08 + LinEq1: Iter= 23 NonCon= 1 RMS=3.76D-10 Max=7.62D-09 + LinEq1: Iter= 24 NonCon= 1 RMS=1.73D-10 Max=3.75D-09 + LinEq1: Iter= 25 NonCon= 1 RMS=7.82D-11 Max=2.31D-09 + LinEq1: Iter= 26 NonCon= 0 RMS=3.55D-11 Max=5.97D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Would need an additional 837914827 words for in-memory AO integral storage. + DD1Dir will call FoFDir 9 times, MxPair= 932 + NAB= 3364 NAA= 1653 NBB= 0 NumPrc= 8. + Integrals replicated using symmetry in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 932 IRICut= 1165 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. + Raff turned off since only 4.62% of shell-pairs survive. + Discarding MO integrals. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.75657 -14.97364 -10.69754 -10.66817 -10.66381 + Alpha occ. eigenvalues -- -10.65136 -10.65110 -10.65049 -10.64929 -10.64670 + Alpha occ. eigenvalues -- -10.64657 -10.64591 -10.64237 -10.63970 -10.63946 + Alpha occ. eigenvalues -- -10.63817 -10.63748 -1.26086 -1.01146 -1.00045 + Alpha occ. eigenvalues -- -0.97487 -0.91434 -0.87622 -0.87527 -0.86767 + Alpha occ. eigenvalues -- -0.85035 -0.73628 -0.72882 -0.71534 -0.70804 + Alpha occ. eigenvalues -- -0.64603 -0.63403 -0.60796 -0.58526 -0.56951 + Alpha occ. eigenvalues -- -0.56111 -0.54274 -0.54041 -0.52475 -0.51997 + Alpha occ. eigenvalues -- -0.51488 -0.50843 -0.50605 -0.49707 -0.45139 + Alpha occ. eigenvalues -- -0.43926 -0.43771 -0.43118 -0.42728 -0.41825 + Alpha occ. eigenvalues -- -0.39421 -0.34734 -0.32401 -0.31974 -0.30574 + Alpha occ. eigenvalues -- -0.29582 -0.25993 -0.23444 + Alpha virt. eigenvalues -- -0.03918 0.01983 0.03991 0.04960 0.06205 + Alpha virt. eigenvalues -- 0.08778 0.13553 0.13860 0.15069 0.17332 + Alpha virt. eigenvalues -- 0.18694 0.19701 0.20458 0.21541 0.22374 + Alpha virt. eigenvalues -- 0.22961 0.23600 0.23729 0.24803 0.25892 + Alpha virt. eigenvalues -- 0.27734 0.29531 0.31876 0.35443 0.35764 + Alpha virt. eigenvalues -- 0.36068 0.36646 0.37514 0.39116 0.40601 + Alpha virt. eigenvalues -- 0.41198 0.42450 0.50497 0.50891 0.52508 + Alpha virt. eigenvalues -- 0.56304 0.56538 0.58334 0.60583 0.60860 + Alpha virt. eigenvalues -- 0.61441 0.62020 0.62356 0.62719 0.63968 + Alpha virt. eigenvalues -- 0.64442 0.65863 0.66580 0.66864 0.67703 + Alpha virt. eigenvalues -- 0.68097 0.68369 0.68790 0.69425 0.69622 + Alpha virt. eigenvalues -- 0.69813 0.71246 0.72587 0.73850 0.74727 + Alpha virt. eigenvalues -- 0.75804 0.76734 0.77924 0.79356 0.79998 + Alpha virt. eigenvalues -- 0.82696 0.83300 0.85200 0.88118 0.89385 + Alpha virt. eigenvalues -- 0.89775 0.90763 0.92426 0.93273 0.93400 + Alpha virt. eigenvalues -- 0.93564 0.94204 0.94896 0.95166 0.95649 + Alpha virt. eigenvalues -- 0.99195 0.99302 0.99687 1.00728 1.02638 + Alpha virt. eigenvalues -- 1.03824 1.04198 1.06130 1.06550 1.07276 + Alpha virt. eigenvalues -- 1.08235 1.09811 1.10638 1.12131 1.14555 + Alpha virt. eigenvalues -- 1.17086 1.18560 1.19818 1.21030 1.23141 + Alpha virt. eigenvalues -- 1.23967 1.25206 1.25350 1.28161 1.30457 + Alpha virt. eigenvalues -- 1.32728 1.34065 1.34760 1.37062 1.42303 + Alpha virt. eigenvalues -- 1.45060 1.47298 1.49484 1.52001 1.52730 + Alpha virt. eigenvalues -- 1.52847 1.53646 1.54810 1.55551 1.56366 + Alpha virt. eigenvalues -- 1.57116 1.58713 1.59426 1.60112 1.60570 + Alpha virt. eigenvalues -- 1.61666 1.65292 1.66980 1.73062 1.76303 + Alpha virt. eigenvalues -- 1.82104 1.84353 1.85204 1.90093 1.90743 + Alpha virt. eigenvalues -- 1.91590 1.91894 1.93809 1.95941 1.98643 + Alpha virt. eigenvalues -- 1.99409 2.00658 2.02240 2.03474 2.04111 + Alpha virt. eigenvalues -- 2.04938 2.05804 2.07925 2.09364 2.10534 + Alpha virt. eigenvalues -- 2.14918 2.16268 2.16647 2.17950 2.20657 + Alpha virt. eigenvalues -- 2.22377 2.25308 2.26090 2.26488 2.27337 + Alpha virt. eigenvalues -- 2.27921 2.28585 2.30194 2.34330 2.36000 + Alpha virt. eigenvalues -- 2.38526 2.41683 2.42540 2.42749 2.43236 + Alpha virt. eigenvalues -- 2.43969 2.49258 2.54896 2.56564 2.59729 + Alpha virt. eigenvalues -- 2.64152 2.67837 2.70538 2.71930 2.71995 + Alpha virt. eigenvalues -- 2.77032 2.77973 2.81717 2.82452 2.85954 + Alpha virt. eigenvalues -- 2.86424 2.87196 2.87958 2.89018 2.90085 + Alpha virt. eigenvalues -- 2.93575 2.98559 2.99297 3.01954 3.05979 + Alpha virt. eigenvalues -- 3.16418 3.27761 3.29324 3.38534 3.43460 + Alpha virt. eigenvalues -- 3.56919 3.58654 3.98542 4.23233 4.24456 + Alpha virt. eigenvalues -- 4.25651 4.26088 4.26671 4.28347 4.29922 + Alpha virt. eigenvalues -- 4.35230 4.41028 4.47512 4.48476 4.51249 + Alpha virt. eigenvalues -- 4.59513 4.69069 4.88344 4.96737 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.782881 0.824464 -0.027132 0.320077 -0.041015 -0.039639 + 2 C 0.824464 5.412770 0.083309 -0.145252 0.001157 0.000020 + 3 C -0.027132 0.083309 5.104839 -0.002108 0.000010 0.000081 + 4 C 0.320077 -0.145252 -0.002108 4.901801 0.537915 0.548241 + 5 C -0.041015 0.001157 0.000010 0.537915 4.916174 -0.048663 + 6 C -0.039639 0.000020 0.000081 0.548241 -0.048663 4.889477 + 7 C 0.004893 -0.000062 0.000000 -0.032801 0.536545 -0.037830 + 8 H -0.001725 0.000968 -0.000002 -0.038644 0.369432 0.003928 + 9 C 0.005007 -0.000041 -0.000001 -0.031848 -0.038334 0.537839 + 10 H -0.001972 0.001092 -0.000013 -0.037056 0.004008 0.369424 + 11 C 0.000881 0.000032 0.000000 -0.026003 -0.045816 -0.045497 + 12 H -0.000184 -0.000001 0.000000 0.002774 -0.033557 0.000550 + 13 H -0.000184 -0.000002 0.000000 0.002815 0.000552 -0.033161 + 14 H 0.002300 0.315809 -0.057931 0.003359 -0.000019 -0.000010 + 15 H -0.000001 0.000000 0.000000 0.000324 0.003660 0.003613 + 16 C -0.010675 -0.027687 0.359555 0.000279 0.000187 0.000160 + 17 C 0.000339 0.001368 -0.045481 -0.000010 -0.000002 -0.000016 + 18 C 0.000241 -0.001698 -0.039754 -0.001423 -0.001749 0.000955 + 19 C 0.000012 0.000004 0.006387 -0.000002 0.000000 -0.000001 + 20 H 0.000021 0.000103 -0.004761 0.000000 0.000000 0.000000 + 21 C -0.000002 0.000279 0.004260 -0.000162 -0.000105 0.000049 + 22 H 0.002634 0.000622 -0.004632 0.001059 0.002851 -0.000352 + 23 C -0.000011 -0.000010 0.000487 0.000008 0.000005 -0.000003 + 24 H 0.000000 0.000000 -0.000167 0.000000 0.000000 0.000000 + 25 H 0.000001 0.000001 -0.000150 -0.000002 0.000071 -0.000021 + 26 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 + 27 N -0.000149 -0.030961 0.493081 -0.000016 0.000001 0.000002 + 28 O 0.001356 -0.005411 -0.100298 0.000006 0.000000 0.000000 + 7 8 9 10 11 12 + 1 C 0.004893 -0.001725 0.005007 -0.001972 0.000881 -0.000184 + 2 C -0.000062 0.000968 -0.000041 0.001092 0.000032 -0.000001 + 3 C 0.000000 -0.000002 -0.000001 -0.000013 0.000000 0.000000 + 4 C -0.032801 -0.038644 -0.031848 -0.037056 -0.026003 0.002774 + 5 C 0.536545 0.369432 -0.038334 0.004008 -0.045816 -0.033557 + 6 C -0.037830 0.003928 0.537839 0.369424 -0.045497 0.000550 + 7 C 4.874844 -0.035014 -0.035335 0.000132 0.552689 0.370568 + 8 H -0.035014 0.516487 0.000146 -0.000132 0.003477 -0.003582 + 9 C -0.035335 0.000146 4.873533 -0.035374 0.552173 0.003388 + 10 H 0.000132 -0.000132 -0.035374 0.512250 0.003505 0.000013 + 11 C 0.552689 0.003477 0.552173 0.003505 4.854427 -0.035969 + 12 H 0.370568 -0.003582 0.003388 0.000013 -0.035969 0.526797 + 13 H 0.003402 0.000013 0.370590 -0.003585 -0.036267 -0.000143 + 14 H 0.000001 -0.000005 0.000001 0.000001 0.000000 0.000000 + 15 H -0.036467 -0.000128 -0.036226 -0.000126 0.372070 -0.003468 + 16 C 0.000003 -0.000004 0.000001 0.000056 0.000001 0.000000 + 17 C 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 + 18 C -0.000213 -0.000092 0.000016 0.000074 0.000009 0.000001 + 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 21 C 0.000003 0.000003 0.000002 -0.000004 0.000007 -0.000001 + 22 H 0.000264 0.000626 -0.000132 -0.000010 -0.000006 -0.000004 + 23 C 0.000000 0.000000 -0.000001 -0.000001 0.000000 0.000000 + 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 25 H 0.000071 -0.000001 0.000002 0.000000 0.000022 0.000000 + 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 27 N 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 + 28 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C -0.000184 0.002300 -0.000001 -0.010675 0.000339 0.000241 + 2 C -0.000002 0.315809 0.000000 -0.027687 0.001368 -0.001698 + 3 C 0.000000 -0.057931 0.000000 0.359555 -0.045481 -0.039754 + 4 C 0.002815 0.003359 0.000324 0.000279 -0.000010 -0.001423 + 5 C 0.000552 -0.000019 0.003660 0.000187 -0.000002 -0.001749 + 6 C -0.033161 -0.000010 0.003613 0.000160 -0.000016 0.000955 + 7 C 0.003402 0.000001 -0.036467 0.000003 0.000000 -0.000213 + 8 H 0.000013 -0.000005 -0.000128 -0.000004 0.000000 -0.000092 + 9 C 0.370590 0.000001 -0.036226 0.000001 0.000000 0.000016 + 10 H -0.003585 0.000001 -0.000126 0.000056 0.000002 0.000074 + 11 C -0.036267 0.000000 0.372070 0.000001 0.000000 0.000009 + 12 H -0.000143 0.000000 -0.003468 0.000000 0.000000 0.000001 + 13 H 0.525896 0.000000 -0.003475 0.000000 0.000000 -0.000001 + 14 H 0.000000 0.478442 0.000000 0.001480 0.000028 0.000133 + 15 H -0.003475 0.000000 0.527266 0.000000 0.000000 0.000000 + 16 C 0.000000 0.001480 0.000000 4.738332 0.556854 0.538371 + 17 C 0.000000 0.000028 0.000000 0.556854 4.915181 -0.052346 + 18 C -0.000001 0.000133 0.000000 0.538371 -0.052346 4.933962 + 19 C 0.000000 0.000001 0.000000 -0.033292 0.531031 -0.036636 + 20 H 0.000000 0.000010 0.000000 -0.037952 0.368518 0.004334 + 21 C 0.000000 -0.000001 0.000000 -0.028877 -0.036895 0.535533 + 22 H 0.000000 -0.000040 0.000000 -0.037825 0.003854 0.364315 + 23 C 0.000000 0.000000 0.000000 -0.028179 -0.045249 -0.044216 + 24 H 0.000000 0.000000 0.000000 0.002854 -0.032957 0.000554 + 25 H 0.000000 0.000000 0.000000 0.002693 0.000590 -0.033813 + 26 H 0.000000 0.000000 0.000000 0.000384 0.003663 0.003705 + 27 N 0.000000 -0.024930 0.000000 -0.055977 -0.007032 0.002540 + 28 O 0.000000 0.037789 0.000000 0.002320 -0.000034 -0.000011 + 19 20 21 22 23 24 + 1 C 0.000012 0.000021 -0.000002 0.002634 -0.000011 0.000000 + 2 C 0.000004 0.000103 0.000279 0.000622 -0.000010 0.000000 + 3 C 0.006387 -0.004761 0.004260 -0.004632 0.000487 -0.000167 + 4 C -0.000002 0.000000 -0.000162 0.001059 0.000008 0.000000 + 5 C 0.000000 0.000000 -0.000105 0.002851 0.000005 0.000000 + 6 C -0.000001 0.000000 0.000049 -0.000352 -0.000003 0.000000 + 7 C 0.000000 0.000000 0.000003 0.000264 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000003 0.000626 0.000000 0.000000 + 9 C 0.000000 0.000000 0.000002 -0.000132 -0.000001 0.000000 + 10 H 0.000000 0.000000 -0.000004 -0.000010 -0.000001 0.000000 + 11 C 0.000000 0.000000 0.000007 -0.000006 0.000000 0.000000 + 12 H 0.000000 0.000000 -0.000001 -0.000004 0.000000 0.000000 + 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 H 0.000001 0.000010 -0.000001 -0.000040 0.000000 0.000000 + 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 16 C -0.033292 -0.037952 -0.028877 -0.037825 -0.028179 0.002854 + 17 C 0.531031 0.368518 -0.036895 0.003854 -0.045249 -0.032957 + 18 C -0.036636 0.004334 0.535533 0.364315 -0.044216 0.000554 + 19 C 4.880436 -0.034372 -0.035175 0.000179 0.552999 0.369717 + 20 H -0.034372 0.515343 0.000201 -0.000131 0.003431 -0.003600 + 21 C -0.035175 0.000201 4.871681 -0.034717 0.555924 0.003454 + 22 H 0.000179 -0.000131 -0.034717 0.517041 0.003587 0.000012 + 23 C 0.552999 0.003431 0.555924 0.003587 4.854291 -0.036328 + 24 H 0.369717 -0.003600 0.003454 0.000012 -0.036328 0.529905 + 25 H 0.003460 0.000013 0.370950 -0.003469 -0.036641 -0.000144 + 26 H -0.037054 -0.000128 -0.036642 -0.000132 0.371793 -0.003529 + 27 N 0.000480 0.004038 -0.000114 0.000008 0.000004 -0.000005 + 28 O -0.000001 -0.000133 0.000000 -0.000003 0.000000 0.000000 + 25 26 27 28 + 1 C 0.000001 0.000000 -0.000149 0.001356 + 2 C 0.000001 0.000000 -0.030961 -0.005411 + 3 C -0.000150 0.000004 0.493081 -0.100298 + 4 C -0.000002 0.000000 -0.000016 0.000006 + 5 C 0.000071 0.000000 0.000001 0.000000 + 6 C -0.000021 0.000000 0.000002 0.000000 + 7 C 0.000071 0.000000 0.000000 0.000000 + 8 H -0.000001 0.000000 0.000000 0.000000 + 9 C 0.000002 0.000000 0.000000 0.000000 + 10 H 0.000000 0.000000 -0.000001 0.000000 + 11 C 0.000022 0.000000 0.000000 0.000000 + 12 H 0.000000 0.000000 0.000000 0.000000 + 13 H 0.000000 0.000000 0.000000 0.000000 + 14 H 0.000000 0.000000 -0.024930 0.037789 + 15 H 0.000000 0.000000 0.000000 0.000000 + 16 C 0.002693 0.000384 -0.055977 0.002320 + 17 C 0.000590 0.003663 -0.007032 -0.000034 + 18 C -0.033813 0.003705 0.002540 -0.000011 + 19 C 0.003460 -0.037054 0.000480 -0.000001 + 20 H 0.000013 -0.000128 0.004038 -0.000133 + 21 C 0.370950 -0.036642 -0.000114 0.000000 + 22 H -0.003469 -0.000132 0.000008 -0.000003 + 23 C -0.036641 0.371793 0.000004 0.000000 + 24 H -0.000144 -0.003529 -0.000005 0.000000 + 25 H 0.531036 -0.003528 0.000000 0.000000 + 26 H -0.003528 0.533908 0.000000 0.000000 + 27 N 0.000000 0.000000 6.299668 0.266880 + 28 O 0.000000 0.000000 0.266880 8.274543 + Mulliken atomic charges: + 1 + 1 C 0.177583 + 2 C -0.430871 + 3 C 0.230418 + 4 C -0.003329 + 5 C -0.163310 + 6 C -0.149145 + 7 C -0.165694 + 8 H 0.184249 + 9 C -0.165407 + 10 H 0.187717 + 11 C -0.149733 + 12 H 0.172818 + 13 H 0.173550 + 14 H 0.243583 + 15 H 0.172958 + 16 C 0.056936 + 17 C -0.161408 + 18 C -0.172791 + 19 C -0.168173 + 20 H 0.185066 + 21 C -0.169652 + 22 H 0.184399 + 23 C -0.151890 + 24 H 0.170235 + 25 H 0.168860 + 26 H 0.167553 + 27 N 0.052482 + 28 O -0.477003 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.177583 + 2 C -0.187288 + 3 C 0.230418 + 4 C -0.003329 + 5 C 0.020940 + 6 C 0.038573 + 7 C 0.007124 + 9 C 0.008144 + 11 C 0.023224 + 16 C 0.056936 + 17 C 0.023658 + 18 C 0.011608 + 19 C 0.002062 + 21 C -0.000792 + 23 C 0.015663 + 27 N 0.052482 + 28 O -0.477003 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C -0.120159 + 2 C -0.071870 + 3 C 0.043037 + 4 C 0.168706 + 5 C -0.065989 + 6 C -0.072697 + 7 C -0.007888 + 8 H 0.045803 + 9 C -0.002168 + 10 H 0.044297 + 11 C -0.053476 + 12 H 0.020230 + 13 H 0.021329 + 14 H 0.147607 + 15 H 0.023713 + 16 C 0.108276 + 17 C -0.049445 + 18 C -0.060566 + 19 C -0.011479 + 20 H 0.046565 + 21 C -0.014272 + 22 H 0.051451 + 23 C -0.023564 + 24 H 0.021100 + 25 H 0.027713 + 26 H 0.024270 + 27 N 0.409430 + 28 O -0.649956 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.120159 + 2 C 0.075737 + 3 C 0.043037 + 4 C 0.168706 + 5 C -0.020186 + 6 C -0.028400 + 7 C 0.012342 + 8 H 0.000000 + 9 C 0.019161 + 10 H 0.000000 + 11 C -0.029763 + 12 H 0.000000 + 13 H 0.000000 + 14 H 0.000000 + 15 H 0.000000 + 16 C 0.108276 + 17 C -0.002879 + 18 C -0.009115 + 19 C 0.009621 + 20 H 0.000000 + 21 C 0.013441 + 22 H 0.000000 + 23 C 0.000706 + 24 H 0.000000 + 25 H 0.000000 + 26 H 0.000000 + 27 N 0.409430 + 28 O -0.649956 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 4486.4641 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 4.4058 Y= 4.1972 Z= 0.1209 Tot= 6.0862 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -96.9991 YY= -100.8873 ZZ= -92.6516 + XY= -9.4086 XZ= -3.9336 YZ= 2.0328 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1531 YY= -4.0413 ZZ= 4.1944 + XY= -9.4086 XZ= -3.9336 YZ= 2.0328 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 60.6986 YYY= 43.6515 ZZZ= 3.4362 XYY= 16.4187 + XXY= 67.3522 XXZ= 7.7681 XZZ= 11.7286 YZZ= -5.2409 + YYZ= 0.0715 XYZ= -3.5115 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3716.0094 YYYY= -1780.3101 ZZZZ= -404.8360 XXXY= -34.9534 + XXXZ= -66.3023 YYYX= -87.2062 YYYZ= 9.0317 ZZZX= -5.4033 + ZZZY= 9.6354 XXYY= -1064.3657 XXZZ= -653.3934 YYZZ= -385.7756 + XXYZ= 45.2894 YYXZ= -20.7921 ZZXY= 23.6614 + N-N= 1.024795835599D+03 E-N=-3.691730923542D+03 KE= 7.016000640603D+02 + Exact polarizability: 260.730 49.170 176.919 -18.175 8.386 109.728 + Approx polarizability: 393.583 107.348 234.434 -30.896 11.988 152.545 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -450.8171 -3.3539 -0.0007 0.0004 0.0008 3.1303 + Low frequencies --- 5.3438 19.2036 24.1749 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 23.1552468 23.1982762 10.3371074 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -450.8171 19.1985 24.1548 + Red. masses -- 11.3470 5.0740 4.2044 + Frc consts -- 1.3587 0.0011 0.0014 + IR Inten -- 37.0417 0.0361 0.0690 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.09 0.05 -0.01 -0.03 -0.05 -0.03 0.00 0.00 -0.07 + 2 6 -0.45 0.53 -0.03 -0.02 -0.06 -0.04 0.00 -0.01 -0.09 + 3 6 0.51 -0.31 0.09 0.00 -0.04 -0.02 0.00 0.00 0.03 + 4 6 -0.07 -0.03 0.00 -0.06 0.01 -0.01 -0.01 0.00 -0.02 + 5 6 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.07 0.20 -0.03 + 6 6 -0.02 -0.02 0.01 -0.15 0.09 -0.02 0.05 -0.19 0.05 + 7 6 -0.02 -0.02 0.00 -0.07 0.06 0.03 -0.07 0.21 0.03 + 8 1 -0.01 0.00 -0.01 0.05 -0.07 0.02 -0.11 0.35 -0.08 + 9 6 -0.02 -0.02 0.00 -0.19 0.16 -0.01 0.05 -0.19 0.11 + 10 1 -0.01 0.00 0.01 -0.18 0.11 -0.04 0.10 -0.34 0.06 + 11 6 -0.01 -0.01 0.00 -0.15 0.15 0.02 -0.02 0.01 0.10 + 12 1 -0.03 -0.02 0.00 -0.03 0.05 0.05 -0.12 0.36 0.03 + 13 1 -0.02 -0.02 0.00 -0.26 0.23 -0.01 0.09 -0.34 0.17 + 14 1 0.17 0.03 0.04 -0.02 -0.06 -0.04 0.01 -0.01 -0.13 + 15 1 -0.01 -0.01 0.00 -0.19 0.20 0.03 -0.02 0.02 0.15 + 16 6 0.07 -0.11 0.01 0.06 -0.05 -0.01 0.01 -0.01 -0.01 + 17 6 0.03 -0.10 -0.03 0.16 -0.02 0.10 0.05 0.02 0.02 + 18 6 0.02 -0.01 0.00 0.02 -0.08 -0.10 -0.03 -0.03 -0.09 + 19 6 -0.01 -0.08 -0.02 0.23 -0.03 0.12 0.05 0.02 -0.03 + 20 1 0.04 -0.10 0.00 0.19 0.01 0.17 0.08 0.03 0.08 + 21 6 -0.01 0.00 -0.01 0.10 -0.09 -0.08 -0.02 -0.03 -0.14 + 22 1 0.06 0.04 -0.01 -0.06 -0.11 -0.18 -0.06 -0.05 -0.11 + 23 6 -0.02 -0.03 0.00 0.20 -0.07 0.03 0.02 -0.01 -0.11 + 24 1 -0.03 -0.10 -0.01 0.32 -0.01 0.21 0.09 0.03 -0.01 + 25 1 -0.02 0.01 -0.02 0.07 -0.12 -0.14 -0.05 -0.05 -0.20 + 26 1 -0.04 -0.02 0.02 0.26 -0.08 0.05 0.02 -0.01 -0.15 + 27 7 -0.05 0.11 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.09 + 28 8 0.11 0.03 -0.01 -0.06 0.01 -0.01 -0.01 0.01 0.12 + 4 5 6 + A A A + Frequencies -- 42.2550 60.0399 98.1401 + Red. masses -- 5.0821 4.6016 5.7719 + Frc consts -- 0.0053 0.0098 0.0328 + IR Inten -- 0.0684 0.1567 0.3145 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.01 0.21 -0.03 0.13 0.09 0.06 -0.17 0.01 + 2 6 -0.02 -0.01 0.22 0.00 0.07 0.09 0.03 -0.10 0.03 + 3 6 0.00 -0.02 -0.02 -0.05 0.00 -0.02 0.11 0.03 0.17 + 4 6 -0.02 0.00 0.11 -0.01 0.10 0.06 0.04 -0.14 0.01 + 5 6 -0.18 0.08 0.02 -0.01 0.02 0.04 0.03 -0.11 0.01 + 6 6 0.13 -0.05 0.08 0.05 0.08 0.04 0.00 -0.10 0.01 + 7 6 -0.20 0.12 -0.10 0.06 -0.08 0.02 -0.04 0.00 -0.01 + 8 1 -0.29 0.11 0.04 -0.06 0.03 0.05 0.06 -0.15 0.02 + 9 6 0.11 -0.02 -0.04 0.12 -0.02 0.02 -0.07 0.01 -0.01 + 10 1 0.25 -0.11 0.16 0.06 0.13 0.05 0.01 -0.14 0.01 + 11 6 -0.05 0.07 -0.13 0.12 -0.11 0.01 -0.10 0.07 -0.02 + 12 1 -0.33 0.18 -0.17 0.06 -0.14 0.01 -0.06 0.04 -0.01 + 13 1 0.23 -0.05 -0.06 0.17 -0.04 0.01 -0.11 0.06 -0.02 + 14 1 -0.02 -0.01 0.25 0.03 0.05 0.11 -0.04 -0.05 -0.04 + 15 1 -0.07 0.10 -0.23 0.18 -0.19 -0.01 -0.16 0.17 -0.04 + 16 6 0.02 -0.02 -0.01 -0.05 0.00 -0.01 0.11 0.04 0.18 + 17 6 0.00 0.00 -0.06 0.06 -0.02 0.16 0.10 0.03 0.18 + 18 6 0.06 -0.04 0.04 -0.15 0.00 -0.17 0.03 0.06 0.07 + 19 6 0.03 -0.01 -0.05 0.08 -0.02 0.16 -0.04 0.04 0.00 + 20 1 -0.03 0.01 -0.10 0.15 -0.02 0.29 0.17 0.01 0.29 + 21 6 0.10 -0.05 0.06 -0.14 0.00 -0.19 -0.12 0.08 -0.13 + 22 1 0.08 -0.05 0.08 -0.23 -0.01 -0.28 0.05 0.06 0.10 + 23 6 0.08 -0.03 0.02 -0.03 -0.01 -0.02 -0.16 0.08 -0.18 + 24 1 0.02 0.01 -0.08 0.17 -0.02 0.29 -0.06 0.04 -0.02 + 25 1 0.13 -0.06 0.11 -0.23 0.00 -0.32 -0.20 0.11 -0.25 + 26 1 0.10 -0.03 0.03 -0.03 -0.01 -0.03 -0.28 0.09 -0.35 + 27 7 -0.01 -0.01 -0.13 -0.03 -0.03 -0.09 0.07 0.06 -0.01 + 28 8 -0.04 0.00 -0.16 0.00 -0.05 -0.12 0.02 0.06 -0.22 + 7 8 9 + A A A + Frequencies -- 121.6398 130.8036 182.8325 + Red. masses -- 10.3528 5.8581 4.0679 + Frc consts -- 0.0903 0.0591 0.0801 + IR Inten -- 5.5085 0.2300 0.4695 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.10 0.03 -0.02 -0.02 0.10 -0.08 0.04 -0.03 -0.06 + 2 6 0.10 -0.01 0.00 -0.02 0.08 -0.04 -0.03 0.06 0.37 + 3 6 0.07 -0.12 0.02 -0.09 -0.02 0.25 -0.03 0.01 0.01 + 4 6 0.08 0.07 -0.02 -0.02 0.10 -0.07 0.06 -0.06 -0.16 + 5 6 0.10 0.08 -0.01 0.02 0.09 -0.05 0.13 0.00 -0.10 + 6 6 0.08 0.07 -0.02 -0.03 0.08 -0.05 -0.02 -0.11 -0.10 + 7 6 0.12 0.06 0.01 0.07 0.02 0.00 0.10 0.07 0.02 + 8 1 0.12 0.09 -0.02 0.03 0.12 -0.06 0.23 0.03 -0.15 + 9 6 0.10 0.05 0.00 0.01 0.01 -0.01 -0.07 -0.04 0.01 + 10 1 0.08 0.07 -0.02 -0.07 0.10 -0.07 -0.07 -0.18 -0.15 + 11 6 0.12 0.04 0.01 0.07 -0.03 0.03 -0.02 0.06 0.06 + 12 1 0.13 0.05 0.01 0.10 -0.01 0.02 0.15 0.14 0.06 + 13 1 0.09 0.04 0.01 0.00 -0.02 0.01 -0.16 -0.07 0.05 + 14 1 0.24 -0.09 0.00 0.04 0.03 -0.13 -0.04 0.07 0.67 + 15 1 0.13 0.02 0.03 0.11 -0.10 0.07 -0.06 0.12 0.14 + 16 6 0.09 -0.12 0.03 -0.07 -0.02 0.20 -0.05 0.01 -0.03 + 17 6 0.03 -0.17 0.00 -0.05 0.11 0.06 -0.04 0.02 -0.02 + 18 6 0.06 -0.08 0.04 -0.01 -0.15 0.18 -0.05 0.00 -0.03 + 19 6 -0.07 -0.16 -0.02 0.03 0.10 -0.11 0.01 0.02 0.02 + 20 1 0.05 -0.22 -0.01 -0.11 0.23 0.06 -0.05 0.03 -0.02 + 21 6 -0.03 -0.06 0.01 0.09 -0.17 0.04 -0.01 -0.01 0.00 + 22 1 0.10 -0.04 0.04 -0.06 -0.24 0.25 -0.07 -0.02 -0.04 + 23 6 -0.10 -0.11 -0.03 0.10 -0.04 -0.11 0.02 0.00 0.03 + 24 1 -0.12 -0.19 -0.05 0.03 0.21 -0.24 0.03 0.03 0.04 + 25 1 -0.05 -0.01 0.01 0.14 -0.29 0.03 0.00 -0.02 0.00 + 26 1 -0.17 -0.09 -0.06 0.16 -0.05 -0.24 0.07 -0.01 0.07 + 27 7 -0.09 0.09 0.01 -0.07 -0.07 0.06 -0.04 0.00 -0.07 + 28 8 -0.59 0.28 -0.01 -0.01 -0.11 -0.20 -0.01 0.00 0.00 + 10 11 12 + A A A + Frequencies -- 188.1117 293.5001 373.9359 + Red. masses -- 4.9162 5.7879 6.1505 + Frc consts -- 0.1025 0.2938 0.5067 + IR Inten -- 0.1489 2.3605 0.4946 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.05 -0.01 0.02 0.08 -0.13 0.02 -0.19 0.36 -0.07 + 2 6 -0.03 0.15 -0.16 0.07 -0.11 0.01 0.01 -0.05 0.05 + 3 6 -0.09 0.01 0.01 0.16 -0.03 0.30 -0.08 -0.02 0.15 + 4 6 0.15 -0.15 0.09 -0.01 0.00 0.01 -0.06 0.11 -0.03 + 5 6 0.14 -0.16 0.08 -0.05 0.04 -0.01 0.05 -0.11 0.01 + 6 6 0.18 -0.13 0.07 -0.04 0.05 0.00 0.04 -0.12 0.03 + 7 6 0.03 0.02 0.00 -0.02 0.00 -0.01 0.03 -0.09 0.01 + 8 1 0.17 -0.24 0.11 -0.07 0.05 0.00 0.10 -0.21 0.04 + 9 6 0.07 0.06 -0.01 -0.02 0.01 0.00 0.02 -0.08 0.02 + 10 1 0.24 -0.17 0.11 -0.05 0.07 0.00 0.09 -0.22 0.04 + 11 6 -0.04 0.20 -0.06 0.02 -0.06 0.01 -0.13 0.13 -0.04 + 12 1 -0.02 0.06 -0.03 -0.02 -0.01 -0.01 0.08 -0.15 0.04 + 13 1 0.04 0.13 -0.03 -0.01 0.02 -0.01 0.06 -0.15 0.04 + 14 1 0.02 0.11 -0.29 0.09 -0.13 -0.13 0.04 -0.06 0.03 + 15 1 -0.17 0.40 -0.13 0.07 -0.13 0.02 -0.24 0.31 -0.08 + 16 6 -0.14 0.02 -0.03 -0.04 0.02 -0.06 0.14 -0.03 -0.05 + 17 6 -0.09 0.06 -0.02 -0.13 0.04 -0.20 0.12 -0.05 -0.08 + 18 6 -0.13 -0.04 -0.05 -0.14 0.03 -0.19 0.10 0.08 -0.08 + 19 6 0.02 0.05 0.03 -0.02 0.02 -0.01 0.00 -0.04 -0.04 + 20 1 -0.12 0.11 -0.02 -0.18 0.04 -0.28 0.14 -0.11 -0.09 + 21 6 -0.03 -0.06 -0.02 -0.06 0.02 -0.07 0.02 0.11 0.01 + 22 1 -0.17 -0.09 -0.04 -0.16 0.03 -0.24 0.14 0.19 -0.17 + 23 6 0.06 -0.01 0.04 0.11 0.00 0.20 -0.01 0.06 0.05 + 24 1 0.08 0.09 0.07 0.00 0.01 0.03 -0.08 -0.13 -0.04 + 25 1 -0.01 -0.11 -0.02 -0.07 0.03 -0.08 0.00 0.18 0.03 + 26 1 0.15 -0.03 0.10 0.28 -0.02 0.46 -0.06 0.06 0.11 + 27 7 -0.09 0.00 0.03 0.11 0.02 0.17 0.00 -0.09 0.17 + 28 8 -0.05 -0.02 -0.01 -0.03 0.06 -0.14 -0.06 -0.10 -0.09 + 13 14 15 + A A A + Frequencies -- 403.7537 406.7900 417.5139 + Red. masses -- 5.8990 3.1133 3.6824 + Frc consts -- 0.5666 0.3035 0.3782 + IR Inten -- 0.2012 0.0182 0.1251 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.06 -0.13 0.02 0.00 0.00 0.00 -0.04 0.08 -0.01 + 2 6 -0.05 0.06 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 + 3 6 -0.03 -0.17 0.00 0.00 0.01 0.00 -0.01 0.08 -0.02 + 4 6 0.03 -0.06 0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 + 5 6 -0.01 0.03 0.00 0.11 -0.18 0.04 0.00 -0.01 -0.01 + 6 6 -0.01 0.04 -0.01 -0.11 0.18 -0.04 0.00 -0.03 0.01 + 7 6 -0.01 0.04 0.00 -0.11 0.18 -0.04 0.01 -0.03 0.00 + 8 1 -0.02 0.07 -0.02 0.24 -0.37 0.09 -0.01 -0.01 0.00 + 9 6 0.00 0.03 -0.01 0.11 -0.18 0.05 -0.01 -0.01 0.01 + 10 1 -0.03 0.09 -0.02 -0.24 0.38 -0.09 0.01 -0.06 0.01 + 11 6 0.06 -0.04 0.01 0.00 0.00 0.00 -0.03 0.02 -0.01 + 12 1 -0.04 0.08 -0.02 -0.23 0.37 -0.09 0.03 -0.05 0.01 + 13 1 -0.03 0.06 -0.02 0.23 -0.37 0.09 0.00 -0.02 0.01 + 14 1 0.12 -0.06 -0.02 -0.01 0.01 0.04 -0.05 0.04 0.01 + 15 1 0.09 -0.10 0.03 0.00 0.00 0.00 -0.05 0.05 -0.01 + 16 6 0.01 -0.05 -0.05 0.00 0.00 0.00 0.02 0.02 0.04 + 17 6 0.03 0.08 -0.15 -0.01 0.00 -0.01 -0.15 -0.02 -0.16 + 18 6 0.09 0.12 0.15 0.01 -0.01 0.00 0.13 -0.07 0.18 + 19 6 0.16 0.10 0.11 0.00 -0.01 0.01 0.08 -0.07 0.17 + 20 1 -0.06 0.18 -0.22 -0.01 -0.01 -0.01 -0.27 -0.04 -0.39 + 21 6 -0.08 0.18 -0.08 0.00 0.00 -0.01 -0.10 -0.05 -0.18 + 22 1 0.27 0.21 0.27 0.01 -0.01 0.01 0.19 -0.12 0.33 + 23 6 0.01 0.22 -0.03 0.00 -0.01 0.00 0.00 -0.09 0.00 + 24 1 0.19 0.00 0.28 0.01 0.00 0.01 0.20 -0.05 0.32 + 25 1 -0.13 0.14 -0.20 -0.01 0.00 -0.01 -0.24 -0.01 -0.39 + 26 1 -0.03 0.23 -0.05 0.00 -0.01 0.00 -0.01 -0.09 -0.01 + 27 7 -0.04 -0.22 0.01 0.00 0.01 0.02 0.02 0.08 0.01 + 28 8 -0.17 -0.20 0.02 0.01 0.00 -0.01 0.07 0.07 -0.01 + 16 17 18 + A A A + Frequencies -- 431.1544 473.8045 498.3099 + Red. masses -- 6.2295 6.3887 5.6359 + Frc consts -- 0.6823 0.8450 0.8245 + IR Inten -- 7.7694 0.3684 17.9548 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.16 -0.04 0.22 0.14 0.05 0.05 0.09 -0.03 + 2 6 0.12 -0.06 -0.01 0.20 0.28 0.02 0.06 0.11 -0.04 + 3 6 0.24 -0.12 -0.07 -0.02 0.05 -0.06 -0.13 0.06 0.21 + 4 6 -0.04 0.14 -0.02 0.19 -0.02 0.02 0.12 -0.08 0.04 + 5 6 -0.01 -0.07 -0.02 -0.06 -0.05 -0.12 -0.01 -0.02 -0.03 + 6 6 -0.02 -0.04 0.05 -0.09 -0.03 0.08 -0.02 0.00 0.04 + 7 6 -0.02 -0.09 -0.02 -0.11 -0.04 -0.10 -0.06 0.03 -0.05 + 8 1 0.00 -0.19 0.04 -0.24 -0.02 -0.06 -0.12 0.05 -0.02 + 9 6 -0.01 -0.09 0.04 -0.15 -0.01 0.07 -0.06 0.04 0.02 + 10 1 -0.01 -0.15 0.04 -0.26 -0.05 -0.04 -0.13 0.08 -0.02 + 11 6 -0.15 0.04 -0.03 -0.18 -0.20 0.01 -0.02 -0.12 0.01 + 12 1 0.05 -0.14 0.02 -0.07 0.12 -0.04 -0.10 0.17 -0.05 + 13 1 0.08 -0.16 0.04 -0.11 0.13 -0.01 -0.08 0.16 -0.03 + 14 1 0.33 -0.19 0.07 0.30 0.22 0.02 0.00 0.15 -0.12 + 15 1 -0.20 0.12 -0.05 -0.16 -0.24 0.03 0.00 -0.15 0.02 + 16 6 -0.09 -0.02 0.13 -0.06 0.03 -0.12 0.19 -0.01 0.17 + 17 6 -0.09 0.10 0.04 0.00 -0.02 0.02 0.05 -0.03 -0.03 + 18 6 -0.15 0.00 0.08 0.02 -0.01 -0.01 0.07 0.00 -0.05 + 19 6 0.02 0.12 -0.03 0.01 -0.03 0.05 -0.08 -0.02 -0.10 + 20 1 -0.17 0.23 0.03 0.08 -0.06 0.11 -0.03 -0.08 -0.21 + 21 6 -0.04 -0.02 -0.01 0.05 -0.02 0.05 -0.06 0.03 -0.11 + 22 1 -0.21 -0.03 0.04 0.06 -0.04 0.08 -0.01 0.04 -0.21 + 23 6 0.08 0.07 0.01 -0.06 -0.04 -0.08 0.07 -0.04 0.17 + 24 1 0.03 0.18 -0.09 0.08 -0.03 0.13 -0.22 -0.04 -0.27 + 25 1 -0.03 -0.14 -0.09 0.10 -0.01 0.15 -0.19 0.11 -0.27 + 26 1 0.15 0.06 0.00 -0.09 -0.03 -0.12 0.10 -0.04 0.27 + 27 7 0.22 -0.12 -0.24 0.10 -0.04 0.17 -0.09 -0.02 -0.28 + 28 8 -0.10 0.04 0.13 -0.05 0.00 -0.08 0.01 -0.04 0.13 + 19 20 21 + A A A + Frequencies -- 515.6385 537.8443 543.5168 + Red. masses -- 5.3225 5.7842 5.3000 + Frc consts -- 0.8338 0.9858 0.9225 + IR Inten -- 2.2403 0.5985 1.2849 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.04 -0.04 -0.10 -0.21 0.23 0.36 0.13 -0.17 0.39 + 2 6 0.02 0.00 -0.01 -0.02 -0.13 -0.09 0.02 0.10 -0.10 + 3 6 0.00 0.04 0.37 0.07 -0.02 0.08 -0.06 0.02 0.03 + 4 6 -0.03 0.07 0.01 0.08 -0.19 -0.08 -0.08 0.19 -0.14 + 5 6 -0.01 0.00 0.03 0.05 -0.04 -0.12 -0.01 0.02 -0.15 + 6 6 -0.01 0.02 0.04 0.04 -0.05 -0.16 -0.02 0.02 -0.11 + 7 6 0.01 -0.03 -0.01 -0.02 0.11 0.03 0.07 -0.09 0.03 + 8 1 0.01 -0.08 0.06 0.05 0.19 -0.23 0.17 -0.19 -0.12 + 9 6 0.02 -0.03 0.01 -0.06 0.07 -0.01 0.03 -0.11 0.06 + 10 1 0.03 -0.03 0.06 -0.12 0.10 -0.24 0.05 -0.26 -0.12 + 11 6 -0.03 0.03 -0.03 0.09 -0.07 0.09 -0.12 0.12 0.02 + 12 1 0.03 -0.10 0.00 -0.08 0.33 0.03 0.29 -0.25 0.15 + 13 1 0.09 -0.08 0.01 -0.29 0.19 0.01 0.12 -0.36 0.15 + 14 1 0.01 0.00 -0.18 -0.01 -0.14 -0.25 0.02 0.10 -0.23 + 15 1 -0.04 0.04 -0.03 0.09 -0.06 0.10 -0.11 0.11 0.03 + 16 6 -0.12 0.04 -0.26 -0.06 0.00 -0.07 0.04 0.00 0.02 + 17 6 0.01 -0.01 -0.04 -0.02 0.01 0.00 0.03 -0.01 0.00 + 18 6 0.05 -0.02 -0.03 -0.02 0.00 0.00 0.03 0.00 -0.02 + 19 6 0.05 -0.02 0.13 0.02 0.01 0.03 -0.02 0.00 -0.02 + 20 1 0.18 -0.08 0.19 0.03 0.01 0.08 0.02 -0.03 -0.04 + 21 6 0.06 -0.02 0.10 0.02 -0.01 0.04 -0.01 0.01 -0.02 + 22 1 0.21 -0.03 0.21 0.02 -0.01 0.07 0.02 0.00 -0.03 + 23 6 -0.11 -0.02 -0.13 -0.03 0.01 -0.05 0.01 -0.01 0.04 + 24 1 0.20 -0.06 0.38 0.08 0.01 0.12 -0.06 -0.01 -0.05 + 25 1 0.19 0.01 0.34 0.07 -0.03 0.11 -0.04 0.04 -0.04 + 26 1 -0.13 -0.02 -0.16 -0.02 0.01 -0.05 0.01 -0.01 0.05 + 27 7 -0.02 0.01 -0.23 0.07 -0.01 -0.06 -0.07 0.01 -0.02 + 28 8 0.02 0.02 0.09 -0.01 0.03 0.02 0.01 -0.03 0.01 + 22 23 24 + A A A + Frequencies -- 606.9874 633.8256 635.7310 + Red. masses -- 9.7328 6.4110 6.4830 + Frc consts -- 2.1127 1.5175 1.5437 + IR Inten -- 115.5242 1.0170 0.0716 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.08 0.11 0.01 -0.01 0.02 0.02 -0.02 0.02 0.16 + 2 6 0.21 -0.22 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.02 + 3 6 0.08 -0.23 -0.02 0.03 -0.03 -0.06 0.00 0.00 0.01 + 4 6 0.11 0.05 0.00 0.00 0.01 0.02 -0.02 0.02 0.12 + 5 6 0.02 -0.02 -0.08 0.03 0.03 0.03 0.18 0.15 0.17 + 6 6 0.01 0.02 0.08 -0.04 -0.02 0.03 -0.22 -0.10 0.15 + 7 6 0.00 -0.02 -0.07 0.04 0.02 -0.04 0.26 0.11 -0.22 + 8 1 -0.08 -0.02 -0.05 0.01 0.02 0.04 0.07 0.09 0.23 + 9 6 -0.01 0.01 0.08 -0.03 -0.03 -0.04 -0.19 -0.18 -0.24 + 10 1 -0.09 -0.01 0.01 -0.03 0.00 0.04 -0.14 -0.03 0.23 + 11 6 -0.10 -0.07 0.00 0.00 -0.01 -0.02 0.02 -0.02 -0.13 + 12 1 0.06 0.08 -0.02 0.03 0.01 -0.05 0.17 0.03 -0.30 + 13 1 0.06 0.08 0.02 -0.02 -0.01 -0.06 -0.08 -0.13 -0.31 + 14 1 0.18 -0.22 0.09 0.04 -0.04 0.05 0.00 -0.01 -0.12 + 15 1 -0.11 -0.05 -0.01 -0.01 0.01 0.05 -0.04 0.05 0.30 + 16 6 -0.06 -0.20 0.00 0.10 -0.05 -0.07 -0.02 0.01 0.01 + 17 6 0.06 -0.03 -0.06 0.21 0.20 -0.11 -0.04 -0.04 0.02 + 18 6 -0.15 0.02 0.09 0.12 -0.26 -0.08 -0.02 0.05 0.02 + 19 6 0.13 -0.01 -0.05 -0.15 0.28 0.12 0.03 -0.05 -0.02 + 20 1 0.01 0.14 0.00 0.24 0.09 -0.16 -0.04 -0.01 0.03 + 21 6 -0.07 0.03 0.07 -0.25 -0.22 0.14 0.04 0.04 -0.03 + 22 1 -0.07 0.14 0.04 0.20 -0.11 -0.17 -0.03 0.02 0.04 + 23 6 0.03 0.19 -0.03 -0.11 0.04 0.08 0.02 0.00 -0.01 + 24 1 0.07 -0.13 0.02 -0.26 0.14 0.15 0.05 -0.03 -0.03 + 25 1 0.00 -0.16 0.03 -0.31 -0.10 0.15 0.05 0.01 -0.02 + 26 1 0.01 0.20 -0.02 0.24 -0.01 -0.17 -0.04 0.00 0.04 + 27 7 -0.48 0.28 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 + 28 8 0.18 0.02 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 + 25 26 27 + A A A + Frequencies -- 671.3528 673.3837 737.1644 + Red. masses -- 3.9873 3.6367 1.2495 + Frc consts -- 1.0588 0.9716 0.4001 + IR Inten -- 2.3918 12.2873 36.1438 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 -0.03 0.01 0.01 -0.02 0.01 0.00 0.00 0.02 + 2 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.14 + 3 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 + 4 6 -0.06 0.11 -0.03 -0.11 0.18 -0.05 0.00 0.00 0.00 + 5 6 0.05 -0.07 0.02 0.08 -0.12 0.02 0.00 0.00 0.01 + 6 6 0.04 -0.07 0.02 0.08 -0.12 0.03 0.00 0.00 0.01 + 7 6 -0.05 0.09 -0.03 -0.10 0.15 -0.04 0.00 0.00 0.00 + 8 1 0.14 -0.22 0.06 0.24 -0.39 0.09 -0.02 0.02 0.00 + 9 6 -0.06 0.09 -0.02 -0.10 0.15 -0.03 0.00 0.00 0.00 + 10 1 0.14 -0.23 0.05 0.24 -0.39 0.09 0.01 0.00 0.01 + 11 6 0.04 -0.07 0.02 0.07 -0.12 0.03 0.00 0.00 0.00 + 12 1 0.02 -0.03 0.01 0.04 -0.05 0.02 -0.01 0.01 -0.01 + 13 1 0.02 -0.03 0.01 0.04 -0.06 0.02 0.00 0.02 -0.01 + 14 1 -0.01 0.02 0.03 0.02 -0.02 0.00 -0.04 0.05 0.98 + 15 1 0.13 -0.21 0.05 0.22 -0.36 0.09 -0.01 0.02 -0.01 + 16 6 0.13 -0.01 0.19 -0.07 0.01 -0.10 0.00 0.01 0.00 + 17 6 -0.08 0.01 -0.14 0.04 -0.01 0.07 -0.01 0.01 0.00 + 18 6 -0.08 0.01 -0.15 0.05 -0.01 0.09 0.01 0.00 -0.01 + 19 6 0.10 -0.01 0.17 -0.05 0.01 -0.09 -0.01 0.01 0.00 + 20 1 -0.22 0.02 -0.36 0.11 -0.01 0.19 0.02 -0.01 0.05 + 21 6 0.11 -0.01 0.16 -0.05 0.01 -0.09 0.01 0.01 -0.01 + 22 1 -0.22 0.02 -0.37 0.11 -0.01 0.18 0.03 -0.01 0.03 + 23 6 -0.09 0.01 -0.13 0.05 -0.01 0.07 -0.01 -0.01 -0.01 + 24 1 -0.03 0.00 -0.02 0.01 0.00 0.01 0.04 0.02 0.06 + 25 1 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.04 0.02 0.05 + 26 1 -0.21 0.03 -0.32 0.10 -0.02 0.16 0.04 -0.02 0.06 + 27 7 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 + 28 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 + 28 29 30 + A A A + Frequencies -- 752.7145 755.1867 759.1276 + Red. masses -- 1.4036 1.4588 4.0401 + Frc consts -- 0.4685 0.4902 1.3717 + IR Inten -- 67.8238 24.9281 44.5605 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.03 0.01 -0.01 0.03 0.00 -0.04 0.02 -0.01 + 2 6 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.03 -0.10 0.02 + 3 6 0.02 -0.01 0.02 -0.01 0.02 0.03 0.09 -0.11 -0.03 + 4 6 -0.04 0.07 -0.02 0.04 -0.08 0.02 0.08 -0.06 0.02 + 5 6 0.02 -0.03 0.00 -0.03 0.04 0.01 0.01 0.04 -0.08 + 6 6 0.02 -0.03 0.02 -0.03 0.03 -0.02 0.00 0.06 0.06 + 7 6 0.02 -0.02 0.00 -0.02 0.02 0.01 0.03 0.02 -0.08 + 8 1 -0.10 0.15 -0.04 0.10 -0.16 0.05 0.09 -0.16 -0.01 + 9 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.01 0.05 0.07 + 10 1 -0.10 0.15 -0.03 0.11 -0.16 0.03 0.06 -0.13 0.08 + 11 6 0.02 -0.05 0.01 -0.02 0.06 -0.01 -0.08 0.01 -0.01 + 12 1 -0.14 0.25 -0.06 0.14 -0.28 0.07 0.27 -0.18 0.04 + 13 1 -0.14 0.26 -0.06 0.14 -0.28 0.06 0.26 -0.17 0.09 + 14 1 0.04 -0.04 0.04 -0.02 0.04 0.15 0.10 -0.21 -0.13 + 15 1 -0.21 0.31 -0.08 0.23 -0.34 0.08 0.15 -0.36 0.08 + 16 6 -0.04 0.02 -0.07 -0.05 -0.02 -0.06 0.01 0.11 -0.01 + 17 6 0.00 0.01 0.05 0.04 -0.02 0.02 -0.12 0.09 0.09 + 18 6 0.04 0.01 0.02 -0.01 -0.01 0.04 0.14 0.04 -0.07 + 19 6 -0.01 0.01 0.04 0.04 -0.03 0.00 -0.14 0.12 0.10 + 20 1 -0.14 0.01 -0.19 -0.11 0.02 -0.20 -0.09 -0.03 0.04 + 21 6 0.04 0.01 0.01 -0.01 -0.01 0.04 0.15 0.05 -0.09 + 22 1 -0.11 0.00 -0.18 -0.11 0.03 -0.14 0.05 -0.06 -0.07 + 23 6 0.03 -0.03 0.05 0.03 0.03 0.04 -0.02 -0.17 0.00 + 24 1 -0.19 0.08 -0.30 -0.18 -0.03 -0.29 -0.02 0.32 0.01 + 25 1 -0.18 0.07 -0.30 -0.19 -0.02 -0.27 0.06 0.28 -0.06 + 26 1 -0.24 0.01 -0.38 -0.22 0.07 -0.34 -0.03 -0.16 -0.05 + 27 7 -0.02 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.01 + 28 8 0.00 -0.01 0.00 0.00 0.02 0.00 -0.02 -0.08 0.00 + 31 32 33 + A A A + Frequencies -- 790.0096 848.1614 852.1304 + Red. masses -- 5.2603 1.2487 1.2414 + Frc consts -- 1.9343 0.5292 0.5311 + IR Inten -- 8.3418 0.0698 0.6198 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.14 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.20 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.05 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 -0.10 -0.02 0.18 -0.04 0.07 -0.02 0.00 0.00 0.00 + 6 6 -0.05 -0.08 -0.18 0.04 -0.07 0.02 0.00 0.00 0.00 + 7 6 -0.14 -0.03 0.21 -0.03 0.05 -0.01 0.00 0.00 0.00 + 8 1 0.01 0.02 0.13 0.29 -0.46 0.11 -0.01 0.02 0.00 + 9 6 -0.07 -0.10 -0.22 0.03 -0.05 0.01 0.00 0.00 0.00 + 10 1 0.03 0.00 -0.13 -0.28 0.45 -0.11 0.01 -0.01 0.00 + 11 6 0.16 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 12 1 -0.34 -0.21 0.06 0.23 -0.36 0.09 0.00 0.01 0.00 + 13 1 -0.33 -0.22 -0.09 -0.22 0.36 -0.09 0.01 -0.01 0.00 + 14 1 0.40 -0.06 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 + 15 1 0.16 0.09 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 + 16 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 -0.05 0.04 0.03 0.00 0.00 0.00 -0.04 0.00 -0.07 + 18 6 0.06 0.02 -0.02 0.00 0.00 0.00 0.04 -0.01 0.06 + 19 6 -0.06 0.06 0.04 0.00 0.00 0.00 -0.03 0.00 -0.06 + 20 1 -0.02 0.00 0.05 0.01 0.00 0.02 0.30 -0.04 0.47 + 21 6 0.06 0.02 -0.04 0.00 0.00 0.00 0.04 0.00 0.06 + 22 1 0.02 -0.01 -0.05 -0.01 0.00 -0.01 -0.27 0.03 -0.40 + 23 6 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 + 24 1 0.03 0.14 0.06 0.01 0.00 0.01 0.23 -0.04 0.36 + 25 1 0.04 0.12 0.00 -0.01 0.00 -0.01 -0.27 0.04 -0.41 + 26 1 0.02 -0.07 0.03 0.00 0.00 0.00 -0.04 0.01 -0.05 + 27 7 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 28 8 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 34 35 36 + A A A + Frequencies -- 910.2900 915.6719 950.7832 + Red. masses -- 1.3267 1.2995 1.3244 + Frc consts -- 0.6477 0.6419 0.7054 + IR Inten -- 4.0007 2.8185 0.0246 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 + 4 6 0.02 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 + 5 6 -0.05 0.07 -0.02 0.00 -0.01 0.00 -0.04 0.06 -0.02 + 6 6 -0.05 0.07 -0.02 0.01 -0.01 0.00 0.04 -0.06 0.02 + 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.08 0.02 + 8 1 0.29 -0.46 0.12 -0.04 0.05 -0.01 0.22 -0.35 0.09 + 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.08 -0.02 + 10 1 0.29 -0.46 0.12 -0.03 0.05 -0.01 -0.22 0.35 -0.09 + 11 6 0.06 -0.09 0.02 0.00 0.01 0.00 0.00 0.00 0.00 + 12 1 -0.05 0.07 -0.02 0.00 -0.01 0.00 -0.29 0.47 -0.11 + 13 1 -0.04 0.06 -0.02 0.00 -0.01 0.00 0.28 -0.44 0.11 + 14 1 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 + 15 1 -0.30 0.47 -0.11 0.03 -0.05 0.01 0.01 -0.02 0.01 + 16 6 0.00 0.00 0.00 0.02 0.00 0.03 0.00 0.00 0.00 + 17 6 -0.01 0.00 -0.01 -0.05 0.01 -0.07 -0.01 0.00 0.00 + 18 6 0.00 0.00 -0.01 -0.04 0.01 -0.07 0.01 0.00 0.01 + 19 6 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.00 0.01 + 20 1 0.03 0.00 0.06 0.31 -0.04 0.48 0.02 0.00 0.04 + 21 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 + 22 1 0.04 0.00 0.05 0.31 -0.02 0.46 -0.02 0.00 -0.04 + 23 6 0.01 0.00 0.01 0.05 -0.01 0.08 0.00 0.00 0.00 + 24 1 -0.01 0.00 -0.02 -0.10 0.02 -0.17 -0.03 0.00 -0.05 + 25 1 -0.01 0.00 -0.01 0.01 0.00 0.02 0.02 0.00 0.03 + 26 1 -0.03 0.00 -0.05 -0.28 0.04 -0.45 0.01 0.00 0.01 + 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 37 38 39 + A A A + Frequencies -- 951.3539 962.1190 963.0051 + Red. masses -- 1.3153 1.1629 1.1638 + Frc consts -- 0.7014 0.6342 0.6359 + IR Inten -- 0.9415 0.2750 0.0136 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 + 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 + 7 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.03 -0.05 0.01 + 8 1 0.01 -0.03 0.01 0.02 -0.04 0.01 0.12 -0.20 0.05 + 9 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 -0.05 0.01 + 10 1 -0.03 0.04 -0.01 0.03 -0.04 0.01 0.13 -0.21 0.06 + 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.06 -0.01 + 12 1 -0.02 0.04 -0.01 -0.05 0.07 -0.02 -0.26 0.42 -0.10 + 13 1 0.03 -0.05 0.01 -0.05 0.08 -0.02 -0.28 0.44 -0.11 + 14 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 + 15 1 0.00 0.00 0.00 0.05 -0.08 0.02 0.28 -0.45 0.11 + 16 6 0.01 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 + 17 6 0.04 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 + 18 6 -0.05 0.01 -0.07 0.02 0.00 0.02 0.00 0.00 -0.01 + 19 6 -0.05 0.01 -0.08 -0.02 0.00 -0.04 0.00 0.00 0.00 + 20 1 -0.23 0.03 -0.36 -0.09 0.01 -0.13 0.01 0.00 0.02 + 21 6 0.04 -0.01 0.06 -0.04 0.01 -0.06 0.01 0.00 0.01 + 22 1 0.26 -0.02 0.39 -0.20 0.01 -0.29 0.04 0.00 0.06 + 23 6 0.01 -0.01 0.02 0.04 0.00 0.06 -0.01 0.00 -0.01 + 24 1 0.33 -0.04 0.51 0.21 -0.04 0.34 -0.03 0.01 -0.05 + 25 1 -0.21 0.03 -0.32 0.32 -0.05 0.49 -0.06 0.01 -0.09 + 26 1 -0.10 0.01 -0.16 -0.30 0.05 -0.46 0.05 -0.01 0.08 + 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 40 41 42 + A A A + Frequencies -- 1015.7352 1019.6170 1040.3119 + Red. masses -- 5.8227 6.1879 1.1950 + Frc consts -- 3.5394 3.7902 0.7620 + IR Inten -- 0.4243 0.2679 10.8068 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 + 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 + 3 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 + 4 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 + 5 6 0.10 0.15 0.34 0.00 0.00 0.00 0.00 0.01 0.02 + 6 6 0.20 0.04 -0.32 0.00 0.00 0.00 0.01 0.00 -0.02 + 7 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 -0.03 + 8 1 0.08 0.11 0.38 0.01 -0.02 0.01 0.01 0.00 0.02 + 9 6 0.01 0.01 0.04 0.00 0.00 0.00 0.01 0.01 0.03 + 10 1 0.18 0.01 -0.36 0.00 0.00 0.00 0.02 -0.01 -0.02 + 11 6 -0.32 -0.20 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 + 12 1 -0.01 0.02 -0.03 0.00 0.01 0.00 0.01 -0.01 -0.03 + 13 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.03 + 14 1 -0.23 0.15 -0.02 -0.01 0.01 0.00 0.80 -0.57 0.07 + 15 1 -0.32 -0.22 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 + 16 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.04 0.01 + 17 6 0.00 0.00 0.00 0.32 0.14 -0.20 0.00 0.01 0.00 + 18 6 0.00 0.00 0.00 -0.26 0.23 0.19 0.01 0.00 -0.01 + 19 6 -0.01 0.01 0.01 -0.03 0.03 0.03 0.04 -0.03 -0.03 + 20 1 0.00 -0.01 0.00 0.36 0.11 -0.20 -0.01 0.06 0.01 + 21 6 0.01 0.00 0.00 0.05 0.02 -0.03 -0.03 -0.01 0.02 + 22 1 0.01 0.00 0.01 -0.35 0.17 0.18 0.03 0.01 0.01 + 23 6 0.00 0.00 0.00 -0.06 -0.38 0.00 -0.01 -0.02 0.00 + 24 1 -0.01 0.02 0.00 -0.06 -0.01 0.01 0.05 -0.02 -0.03 + 25 1 0.01 0.00 -0.01 0.05 0.00 -0.01 -0.05 0.04 0.03 + 26 1 0.01 0.00 -0.01 -0.08 -0.39 0.01 -0.03 -0.02 0.02 + 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 + 43 44 45 + A A A + Frequencies -- 1056.0120 1057.1937 1112.3240 + Red. masses -- 2.3378 2.1571 1.5944 + Frc consts -- 1.5360 1.4204 1.1623 + IR Inten -- 5.4368 3.8889 3.1020 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 + 2 6 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 + 3 6 0.02 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 + 4 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.07 + 5 6 0.04 0.01 -0.05 -0.03 -0.01 0.04 -0.08 -0.06 -0.05 + 6 6 0.03 0.03 0.06 -0.02 -0.02 -0.05 0.09 0.05 -0.05 + 7 6 -0.04 0.01 0.15 0.03 -0.01 -0.11 0.06 0.02 -0.06 + 8 1 0.25 0.12 -0.18 -0.21 -0.09 0.14 -0.41 -0.22 0.13 + 9 6 0.00 -0.03 -0.15 -0.01 0.02 0.11 -0.04 -0.04 -0.06 + 10 1 0.20 0.17 0.19 -0.17 -0.14 -0.16 0.36 0.27 0.16 + 11 6 -0.09 -0.06 0.00 0.08 0.05 0.00 -0.01 0.01 0.09 + 12 1 0.16 0.17 0.32 -0.13 -0.15 -0.25 0.23 0.16 0.07 + 13 1 0.24 0.08 -0.30 -0.20 -0.07 0.23 -0.25 -0.15 0.05 + 14 1 -0.09 0.04 -0.01 -0.24 0.19 -0.02 0.00 0.00 0.02 + 15 1 -0.10 -0.07 0.00 0.09 0.05 0.00 -0.08 0.08 0.54 + 16 6 0.01 0.04 0.00 0.01 0.03 0.00 0.01 0.00 0.00 + 17 6 -0.03 0.04 0.02 -0.04 0.04 0.03 -0.01 -0.01 0.00 + 18 6 0.04 0.03 -0.02 0.04 0.04 -0.02 0.00 0.01 0.00 + 19 6 0.11 -0.04 -0.07 0.11 -0.03 -0.07 0.00 0.01 0.00 + 20 1 -0.09 0.22 0.07 -0.11 0.24 0.08 0.01 -0.05 -0.01 + 21 6 -0.11 -0.01 0.07 -0.12 -0.01 0.08 -0.01 -0.01 0.00 + 22 1 0.13 0.19 -0.10 0.16 0.24 -0.12 0.01 0.05 -0.01 + 23 6 -0.01 -0.09 0.00 -0.01 -0.10 0.00 0.01 0.00 -0.01 + 24 1 0.24 0.15 -0.14 0.28 0.19 -0.15 0.01 0.02 0.00 + 25 1 -0.18 0.20 0.15 -0.20 0.23 0.16 0.00 -0.04 0.00 + 26 1 -0.01 -0.10 0.00 0.00 -0.12 -0.01 0.05 -0.01 -0.03 + 27 7 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 + 28 8 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 + 46 47 48 + A A A + Frequencies -- 1115.6970 1146.1538 1195.3002 + Red. masses -- 1.6108 3.8103 1.0940 + Frc consts -- 1.1813 2.9492 0.9209 + IR Inten -- 8.5776 44.7001 0.0066 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 + 3 6 0.00 -0.02 -0.01 0.16 0.06 -0.02 0.00 0.00 0.00 + 4 6 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 + 5 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 + 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.02 -0.02 + 8 1 -0.05 -0.03 0.02 -0.01 -0.01 0.01 0.13 0.06 -0.08 + 9 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.03 0.01 -0.02 + 10 1 0.03 0.02 0.01 0.00 0.00 -0.01 -0.10 -0.08 -0.08 + 11 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.06 + 12 1 0.02 0.01 0.00 -0.03 -0.02 -0.02 -0.31 -0.26 -0.25 + 13 1 -0.03 -0.02 0.01 -0.04 -0.02 0.01 0.37 0.18 -0.21 + 14 1 -0.07 0.05 -0.01 -0.07 0.01 -0.01 0.00 0.00 0.00 + 15 1 -0.01 0.01 0.06 0.00 0.00 0.01 -0.09 0.10 0.63 + 16 6 -0.06 -0.03 0.03 0.04 0.36 0.00 0.00 0.00 0.00 + 17 6 0.05 0.09 -0.02 0.04 0.02 -0.03 0.00 0.00 0.00 + 18 6 0.03 -0.11 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 + 19 6 0.04 -0.05 -0.03 0.05 -0.11 -0.04 -0.01 -0.01 0.00 + 20 1 -0.08 0.50 0.10 0.15 -0.26 -0.12 -0.02 0.05 0.02 + 21 6 0.06 0.06 -0.03 -0.06 -0.09 0.03 0.00 0.01 0.00 + 22 1 -0.13 -0.39 0.09 -0.33 -0.46 0.19 -0.03 -0.04 0.02 + 23 6 -0.08 0.01 0.05 -0.01 0.07 0.01 0.02 0.00 -0.01 + 24 1 -0.07 -0.23 0.02 -0.14 -0.41 0.06 -0.08 -0.11 0.04 + 25 1 -0.02 0.33 0.03 0.00 -0.28 -0.03 -0.04 0.14 0.04 + 26 1 -0.47 0.06 0.30 -0.08 0.07 0.05 0.17 -0.02 -0.11 + 27 7 0.01 0.00 0.00 -0.07 0.05 0.00 0.00 0.00 0.00 + 28 8 0.01 0.02 0.00 -0.08 -0.17 0.01 0.00 0.00 0.00 + 49 50 51 + A A A + Frequencies -- 1195.4275 1213.2302 1216.5065 + Red. masses -- 1.0914 1.1780 1.1450 + Frc consts -- 0.9189 1.0216 0.9984 + IR Inten -- 0.0179 0.0697 1.1489 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.03 0.01 0.00 0.01 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 + 4 6 0.00 0.00 0.00 -0.06 -0.04 0.00 -0.01 -0.01 0.00 + 5 6 0.00 0.00 0.00 0.04 0.02 -0.02 0.00 0.00 0.00 + 6 6 0.00 0.00 0.00 0.03 0.03 0.03 0.00 0.00 0.00 + 7 6 0.01 0.01 0.01 -0.02 -0.02 -0.04 0.00 0.00 0.00 + 8 1 -0.04 -0.02 0.03 0.44 0.21 -0.26 0.00 0.00 0.00 + 9 6 -0.01 -0.01 0.01 -0.03 -0.01 0.04 0.00 0.00 0.00 + 10 1 0.03 0.03 0.03 0.36 0.30 0.29 0.00 0.00 0.00 + 11 6 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 + 12 1 0.09 0.08 0.08 -0.27 -0.22 -0.23 0.02 0.01 0.01 + 13 1 -0.12 -0.06 0.07 -0.34 -0.16 0.21 0.03 0.02 -0.01 + 14 1 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.01 0.00 + 15 1 0.03 -0.03 -0.20 -0.01 -0.01 -0.01 0.00 0.00 0.00 + 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 + 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.01 + 19 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.03 -0.04 0.01 + 20 1 -0.05 0.16 0.05 0.00 0.01 0.00 -0.15 0.46 0.13 + 21 6 -0.01 0.04 0.01 0.00 0.00 0.00 0.01 -0.05 -0.01 + 22 1 -0.08 -0.12 0.05 0.01 0.01 0.00 0.26 0.40 -0.15 + 23 6 0.05 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 + 24 1 -0.25 -0.37 0.13 0.00 0.00 0.00 -0.26 -0.40 0.13 + 25 1 -0.14 0.43 0.13 0.00 -0.01 0.00 0.14 -0.46 -0.13 + 26 1 0.53 -0.08 -0.35 0.00 0.00 0.00 -0.01 -0.01 0.01 + 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 52 53 54 + A A A + Frequencies -- 1238.8284 1343.4863 1349.5041 + Red. masses -- 3.5225 2.0797 1.8885 + Frc consts -- 3.1851 2.2116 2.0263 + IR Inten -- 0.3685 0.0904 4.9228 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 + 2 6 -0.17 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 + 4 6 0.33 0.20 0.01 -0.03 0.04 0.25 0.00 0.00 -0.01 + 5 6 0.06 0.04 -0.02 0.03 0.00 -0.06 0.00 0.00 0.00 + 6 6 0.06 0.04 0.02 -0.01 -0.02 -0.06 0.00 0.00 0.00 + 7 6 -0.10 -0.05 0.06 -0.06 -0.05 -0.07 0.00 0.00 0.00 + 8 1 -0.12 -0.05 0.10 0.43 0.20 -0.30 -0.01 -0.01 0.01 + 9 6 -0.08 -0.07 -0.07 0.08 0.03 -0.06 0.00 0.00 0.00 + 10 1 -0.08 -0.08 -0.11 -0.34 -0.30 -0.33 0.01 0.01 0.01 + 11 6 0.02 0.01 0.00 -0.01 0.01 0.04 0.00 0.00 0.00 + 12 1 -0.43 -0.32 -0.19 0.25 0.20 0.17 -0.01 -0.01 0.00 + 13 1 -0.48 -0.27 0.15 -0.30 -0.15 0.14 0.01 0.00 0.00 + 14 1 -0.01 -0.22 0.02 0.00 0.00 0.03 0.03 -0.02 0.00 + 15 1 0.01 0.01 0.00 -0.01 0.01 0.07 0.00 0.00 0.00 + 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.19 -0.04 -0.12 + 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.02 + 18 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 0.03 + 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 0.04 + 20 1 -0.02 0.05 0.02 -0.01 0.02 0.01 -0.20 0.50 0.17 + 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 0.04 + 22 1 0.04 0.07 -0.03 -0.01 -0.01 0.00 -0.32 -0.41 0.18 + 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 + 24 1 -0.03 -0.03 0.01 0.01 0.01 0.00 0.19 0.32 -0.09 + 25 1 0.02 -0.07 -0.02 0.00 -0.01 0.00 0.08 -0.35 -0.09 + 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.02 -0.06 + 27 7 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 + 28 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 + 55 56 57 + A A A + Frequencies -- 1379.5405 1380.9915 1429.3551 + Red. masses -- 2.4984 2.8460 5.4172 + Frc consts -- 2.8015 3.1979 6.5208 + IR Inten -- 0.2602 6.3341 163.4135 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 + 3 6 0.00 0.00 0.00 0.02 0.03 0.00 0.16 0.34 -0.02 + 4 6 -0.01 0.01 0.08 0.00 0.00 0.00 0.01 0.00 0.00 + 5 6 0.16 0.08 -0.08 0.01 0.00 0.00 0.01 0.00 0.00 + 6 6 -0.13 -0.11 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 -0.07 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 8 1 -0.41 -0.19 0.25 -0.01 0.00 0.01 -0.02 -0.01 0.01 + 9 6 0.08 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 10 1 0.33 0.28 0.28 0.01 0.00 0.00 -0.02 -0.01 -0.02 + 11 6 -0.03 0.03 0.19 0.00 0.00 0.00 0.00 0.00 0.00 + 12 1 -0.17 -0.13 -0.12 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 + 13 1 0.20 0.10 -0.10 0.00 0.00 0.00 -0.01 -0.01 0.00 + 14 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.15 -0.12 0.01 + 15 1 0.06 -0.07 -0.45 0.00 0.00 -0.01 0.00 0.00 0.00 + 16 6 0.00 0.00 0.00 0.08 -0.03 -0.05 -0.06 -0.19 0.01 + 17 6 0.00 0.00 0.00 -0.05 0.19 0.05 0.04 -0.14 -0.04 + 18 6 0.00 0.00 0.00 -0.11 -0.17 0.06 -0.05 -0.06 0.03 + 19 6 0.00 0.00 0.00 -0.06 -0.09 0.03 -0.04 0.07 0.03 + 20 1 0.00 0.01 0.00 0.17 -0.46 -0.14 -0.14 0.40 0.12 + 21 6 0.00 0.00 0.00 -0.03 0.11 0.03 0.08 -0.03 -0.05 + 22 1 0.00 -0.01 0.00 0.28 0.41 -0.16 0.19 0.30 -0.10 + 23 6 0.00 0.00 0.00 0.17 -0.03 -0.11 -0.03 0.04 0.02 + 24 1 0.00 0.00 0.00 -0.10 -0.16 0.05 0.10 0.28 -0.04 + 25 1 0.00 0.00 0.00 -0.06 0.21 0.05 -0.05 0.41 0.07 + 26 1 0.01 0.00 0.00 -0.38 0.05 0.25 0.00 0.04 0.00 + 27 7 0.00 0.00 0.00 0.00 0.02 0.00 0.03 0.20 -0.01 + 28 8 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.12 -0.27 0.02 + 58 59 60 + A A A + Frequencies -- 1492.6341 1495.1740 1538.1971 + Red. masses -- 2.2326 2.2155 2.1213 + Frc consts -- 2.9307 2.9181 2.9571 + IR Inten -- 6.3185 7.2194 16.8626 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 + 3 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 + 4 6 -0.02 0.02 0.14 0.00 0.00 0.02 -0.12 -0.07 -0.01 + 5 6 -0.07 -0.06 -0.06 -0.01 -0.01 -0.01 0.08 0.03 -0.09 + 6 6 0.09 0.04 -0.05 0.01 0.00 -0.01 0.06 0.06 0.10 + 7 6 0.14 0.09 0.03 0.02 0.01 0.00 0.07 0.07 0.10 + 8 1 0.10 0.02 -0.18 0.02 0.00 -0.02 -0.39 -0.20 0.17 + 9 6 -0.14 -0.09 0.01 -0.02 -0.01 0.00 0.09 0.04 -0.10 + 10 1 -0.05 -0.08 -0.19 0.00 -0.01 -0.02 -0.34 -0.26 -0.20 + 11 6 -0.01 0.01 0.08 0.00 0.00 0.01 -0.08 -0.05 0.00 + 12 1 -0.26 -0.24 -0.30 -0.03 -0.03 -0.03 -0.33 -0.26 -0.20 + 13 1 0.34 0.15 -0.28 0.04 0.02 -0.03 -0.38 -0.20 0.17 + 14 1 0.00 0.00 0.02 0.01 0.00 0.00 0.02 0.04 0.00 + 15 1 0.08 -0.09 -0.59 0.01 -0.01 -0.07 -0.10 -0.06 0.00 + 16 6 -0.01 0.00 0.01 0.12 -0.03 -0.08 0.00 0.00 0.00 + 17 6 0.01 0.01 0.00 -0.07 -0.07 0.04 0.00 0.00 0.00 + 18 6 0.00 -0.01 0.00 -0.03 0.11 0.03 0.00 0.00 0.00 + 19 6 0.00 -0.02 0.00 0.04 0.16 -0.01 0.00 0.00 0.00 + 20 1 0.02 -0.01 -0.01 -0.14 0.08 0.09 0.00 -0.01 0.00 + 21 6 0.00 0.02 0.00 -0.02 -0.15 0.00 0.00 0.00 0.00 + 22 1 0.02 0.01 -0.01 -0.20 -0.11 0.11 -0.01 -0.01 0.00 + 23 6 -0.01 0.00 0.01 0.08 -0.02 -0.05 0.00 0.00 0.00 + 24 1 0.04 0.04 -0.02 -0.30 -0.33 0.16 0.00 -0.01 0.00 + 25 1 0.02 -0.04 -0.02 -0.19 0.34 0.15 0.00 0.00 0.00 + 26 1 0.06 -0.01 -0.04 -0.52 0.07 0.33 0.00 0.00 0.00 + 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 28 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 + 61 62 63 + A A A + Frequencies -- 1549.8061 1627.8280 1637.3301 + Red. masses -- 2.4511 5.0034 5.2600 + Frc consts -- 3.4687 7.8115 8.3083 + IR Inten -- 16.0981 2.0239 3.7629 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 -0.02 -0.07 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 + 4 6 0.00 0.00 0.00 -0.03 0.04 0.23 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.12 0.03 -0.16 0.00 0.00 0.00 + 6 6 0.00 0.00 0.00 -0.07 -0.08 -0.17 0.00 0.00 0.00 + 7 6 0.00 0.00 0.00 0.01 0.06 0.20 0.00 0.00 0.00 + 8 1 0.00 0.00 0.00 -0.27 -0.15 0.05 0.01 0.00 -0.01 + 9 6 0.00 0.00 0.00 -0.07 0.01 0.20 0.00 0.00 0.00 + 10 1 0.00 0.00 0.00 0.25 0.18 0.07 0.00 0.00 0.00 + 11 6 0.00 0.00 0.00 0.05 -0.06 -0.36 0.00 0.00 0.00 + 12 1 0.00 0.00 0.00 -0.20 -0.11 0.07 0.00 0.00 0.00 + 13 1 0.00 0.00 0.00 0.18 0.13 0.08 -0.01 0.00 0.00 + 14 1 -0.03 0.02 0.00 0.00 0.00 0.02 0.01 0.00 0.00 + 15 1 0.00 0.00 0.00 -0.08 0.09 0.56 0.00 0.00 0.00 + 16 6 0.03 0.17 0.00 0.00 0.00 0.00 0.22 -0.02 -0.14 + 17 6 0.07 -0.09 -0.05 0.00 0.00 0.00 -0.12 0.14 0.09 + 18 6 -0.09 -0.05 0.05 0.00 0.00 0.00 -0.16 -0.07 0.10 + 19 6 -0.11 -0.10 0.06 0.00 0.00 0.00 0.16 0.00 -0.10 + 20 1 -0.09 0.45 0.09 0.00 0.00 0.00 0.01 -0.29 -0.03 + 21 6 0.06 -0.12 -0.05 0.00 0.00 0.00 0.17 -0.12 -0.12 + 22 1 0.18 0.38 -0.09 0.00 0.00 0.00 0.08 0.32 -0.03 + 23 6 0.04 0.10 -0.02 0.00 0.00 0.00 -0.31 0.07 0.20 + 24 1 0.21 0.40 -0.10 0.00 0.00 0.00 0.06 -0.18 -0.05 + 25 1 -0.11 0.45 0.12 0.00 0.00 0.00 0.07 0.28 -0.01 + 26 1 -0.04 0.13 0.04 0.00 0.00 0.00 0.46 -0.04 -0.29 + 27 7 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 28 8 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 64 65 66 + A A A + Frequencies -- 1657.1856 1662.1069 1985.3876 + Red. masses -- 5.3377 5.5185 12.5408 + Frc consts -- 8.6367 8.9824 29.1250 + IR Inten -- 5.2601 3.6975 615.7702 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.09 -0.01 + 2 6 0.03 0.01 0.00 0.00 0.00 0.00 0.10 0.08 0.00 + 3 6 0.00 0.00 0.00 0.01 0.04 0.00 -0.35 -0.47 0.03 + 4 6 -0.15 -0.10 -0.01 0.00 0.00 0.00 0.03 0.02 0.00 + 5 6 0.25 0.14 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 + 6 6 0.23 0.16 0.07 0.00 0.00 0.00 0.01 0.00 0.00 + 7 6 -0.23 -0.16 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 + 8 1 -0.26 -0.10 0.25 0.00 0.00 0.00 0.00 0.00 0.00 + 9 6 -0.25 -0.14 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 + 10 1 -0.19 -0.18 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 + 11 6 0.12 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 12 1 0.20 0.19 0.26 0.00 0.00 0.00 0.00 0.00 0.01 + 13 1 0.27 0.11 -0.24 0.00 0.00 0.00 0.00 0.00 -0.01 + 14 1 -0.01 0.04 -0.01 0.01 0.00 0.00 0.23 0.06 0.00 + 15 1 0.14 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 16 6 0.01 0.00 0.00 -0.06 -0.20 0.02 -0.02 0.09 0.01 + 17 6 0.00 0.00 0.00 -0.01 0.28 0.03 0.01 0.01 0.00 + 18 6 0.00 0.00 0.00 0.12 0.28 -0.05 0.01 0.01 -0.01 + 19 6 0.00 0.00 0.00 -0.11 -0.27 0.05 -0.01 -0.02 0.00 + 20 1 0.00 0.00 0.00 0.19 -0.29 -0.14 0.02 0.00 -0.01 + 21 6 0.00 0.00 0.00 0.01 -0.28 -0.03 0.00 -0.01 0.00 + 22 1 0.00 0.00 0.00 -0.26 -0.27 0.15 0.00 0.00 -0.01 + 23 6 -0.01 0.00 0.00 0.04 0.14 -0.01 0.01 0.00 0.00 + 24 1 0.00 -0.01 0.00 0.25 0.25 -0.13 0.01 0.01 -0.01 + 25 1 0.00 0.00 0.00 -0.17 0.27 0.14 -0.01 -0.01 0.00 + 26 1 0.01 0.00 0.00 0.00 0.17 0.01 0.00 0.01 0.00 + 27 7 0.00 0.00 0.00 0.01 0.02 0.00 0.38 0.57 -0.05 + 28 8 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.06 -0.23 0.02 + 67 68 69 + A A A + Frequencies -- 2050.1269 3210.4244 3211.4212 + Red. masses -- 7.3501 1.0859 1.0861 + Frc consts -- 18.2015 6.5942 6.5997 + IR Inten -- 17.9251 1.6764 0.3416 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.53 0.27 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 -0.36 -0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 -0.11 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 -0.01 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 + 6 6 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 + 7 6 0.01 0.01 0.00 0.03 0.01 -0.04 0.00 0.00 0.00 + 8 1 -0.01 -0.01 0.00 -0.09 -0.13 -0.27 0.00 0.00 -0.01 + 9 6 0.01 0.01 0.00 0.01 0.02 0.03 0.00 0.00 0.00 + 10 1 -0.01 -0.01 0.00 -0.09 -0.02 0.14 0.00 0.00 0.00 + 11 6 0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 + 12 1 0.00 0.00 -0.01 -0.31 -0.08 0.47 0.00 0.00 0.00 + 13 1 0.00 0.00 0.01 -0.14 -0.19 -0.40 0.00 0.00 0.00 + 14 1 -0.49 -0.43 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 + 15 1 -0.01 0.00 0.00 0.48 0.31 0.02 0.00 0.00 0.00 + 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 + 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.02 + 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.11 0.13 + 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 + 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.03 + 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 + 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 -0.36 -0.28 + 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.16 0.19 + 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.61 0.00 + 27 7 0.09 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 28 8 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 70 71 72 + A A A + Frequencies -- 3217.9424 3220.8006 3226.7749 + Red. masses -- 1.0889 1.0899 1.0927 + Frc consts -- 6.6435 6.6613 6.7035 + IR Inten -- 3.3611 7.1109 12.9961 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.01 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.05 + 6 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.03 + 7 6 0.02 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 + 8 1 -0.14 -0.19 -0.41 0.00 0.00 0.00 0.19 0.25 0.54 + 9 6 -0.02 -0.02 -0.05 0.00 0.00 0.00 -0.01 -0.01 -0.03 + 10 1 0.17 0.04 -0.26 0.00 0.00 0.00 0.20 0.05 -0.31 + 11 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 + 12 1 -0.27 -0.07 0.42 0.00 0.00 0.01 -0.08 -0.02 0.11 + 13 1 0.19 0.25 0.54 0.00 0.00 0.01 0.10 0.13 0.28 + 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 + 15 1 -0.13 -0.08 -0.01 0.00 0.00 0.00 0.49 0.31 0.02 + 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 0.00 0.00 0.00 0.03 0.01 -0.02 0.00 0.00 0.00 + 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 19 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.00 0.00 0.00 + 20 1 0.00 0.00 0.00 -0.34 -0.17 0.20 0.01 0.00 0.00 + 21 6 0.00 0.00 0.00 -0.04 -0.02 0.03 0.00 0.00 0.00 + 22 1 0.00 0.00 0.00 -0.06 0.05 0.04 -0.01 0.01 0.00 + 23 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 + 24 1 0.00 0.00 0.00 0.35 -0.32 -0.26 0.00 0.00 0.00 + 25 1 0.00 0.00 0.00 0.52 0.25 -0.31 0.00 0.00 0.00 + 26 1 0.00 0.00 0.00 -0.04 -0.27 0.00 0.00 0.00 0.00 + 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 73 74 75 + A A A + Frequencies -- 3230.2323 3233.6641 3237.2742 + Red. masses -- 1.0940 1.0957 1.0981 + Frc consts -- 6.7259 6.7507 6.7804 + IR Inten -- 14.3887 20.4401 15.2363 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.00 + 6 6 0.00 0.00 0.00 0.03 0.01 -0.04 0.00 0.00 0.00 + 7 6 0.00 0.00 0.00 0.03 0.01 -0.04 0.00 0.00 0.00 + 8 1 0.00 0.00 0.00 0.15 0.20 0.42 0.00 0.00 0.00 + 9 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 + 10 1 0.00 0.00 0.01 -0.31 -0.08 0.47 -0.02 0.00 0.02 + 11 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 + 12 1 -0.01 0.00 0.01 -0.30 -0.07 0.45 0.00 0.00 -0.01 + 13 1 0.00 0.00 0.00 0.04 0.05 0.10 0.00 0.01 0.01 + 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 + 15 1 -0.01 -0.01 0.00 -0.29 -0.19 -0.02 0.01 0.01 0.00 + 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 -0.04 -0.02 0.03 0.00 0.00 0.00 -0.04 -0.02 0.02 + 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 19 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 0.02 + 20 1 0.51 0.26 -0.31 -0.01 -0.01 0.01 0.44 0.22 -0.27 + 21 6 -0.04 -0.02 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 + 22 1 -0.06 0.05 0.04 0.00 0.00 0.00 0.05 -0.04 -0.03 + 23 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 0.05 0.00 + 24 1 0.08 -0.08 -0.06 0.00 0.00 0.00 0.37 -0.34 -0.26 + 25 1 0.42 0.20 -0.25 -0.01 0.00 0.00 -0.24 -0.11 0.14 + 26 1 0.07 0.51 0.00 0.00 0.00 0.00 -0.08 -0.50 0.00 + 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 76 77 78 + A A A + Frequencies -- 3239.2556 3244.3354 3270.2070 + Red. masses -- 1.0985 1.1317 1.0924 + Frc consts -- 6.7909 7.0183 6.8828 + IR Inten -- 14.0587 22.0710 2.3633 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 -0.07 -0.08 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 6 6 0.03 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 8 1 -0.06 -0.09 -0.18 -0.01 -0.01 -0.02 0.00 0.01 0.01 + 9 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 10 1 -0.35 -0.09 0.52 -0.02 -0.01 0.03 0.00 0.00 0.00 + 11 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 12 1 0.17 0.04 -0.26 0.01 0.00 -0.02 0.00 0.00 0.00 + 13 1 0.15 0.20 0.44 0.01 0.01 0.02 0.00 0.00 0.00 + 14 1 -0.03 -0.05 0.00 0.56 0.82 -0.02 -0.01 -0.01 0.00 + 15 1 0.36 0.23 0.01 0.02 0.02 0.00 0.00 0.00 0.00 + 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 0.04 + 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 20 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 + 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 + 22 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.63 -0.59 -0.47 + 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 24 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 + 25 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.12 0.06 -0.07 + 26 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 + 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 6 and mass 12.00000 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 6 and mass 12.00000 + Atom 17 has atomic number 6 and mass 12.00000 + Atom 18 has atomic number 6 and mass 12.00000 + Atom 19 has atomic number 6 and mass 12.00000 + Atom 20 has atomic number 1 and mass 1.00783 + Atom 21 has atomic number 6 and mass 12.00000 + Atom 22 has atomic number 1 and mass 1.00783 + Atom 23 has atomic number 6 and mass 12.00000 + Atom 24 has atomic number 1 and mass 1.00783 + Atom 25 has atomic number 1 and mass 1.00783 + Atom 26 has atomic number 1 and mass 1.00783 + Atom 27 has atomic number 7 and mass 14.00307 + Atom 28 has atomic number 8 and mass 15.99491 + Molecular mass: 221.08406 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 2815.732415533.635937525.01110 + X 0.99991 -0.01247 -0.00496 + Y 0.01250 0.99991 0.00462 + Z 0.00490 -0.00468 0.99998 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.03076 0.01565 0.01151 + Rotational constants (GHZ): 0.64095 0.32614 0.23983 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 561498.7 (Joules/Mol) + 134.20142 (Kcal/Mol) + Warning -- explicit consideration of 21 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 27.62 34.75 60.80 86.38 141.20 + (Kelvin) 175.01 188.20 263.05 270.65 422.28 + 538.01 580.91 585.28 600.71 620.33 + 681.70 716.96 741.89 773.84 782.00 + 873.32 911.93 914.67 965.93 968.85 + 1060.61 1082.99 1086.54 1092.21 1136.65 + 1220.31 1226.02 1309.70 1317.45 1367.96 + 1368.78 1384.27 1385.55 1461.41 1467.00 + 1496.77 1519.36 1521.06 1600.38 1605.24 + 1649.06 1719.77 1719.95 1745.57 1750.28 + 1782.40 1932.97 1941.63 1984.85 1986.94 + 2056.52 2147.56 2151.22 2213.12 2229.82 + 2342.08 2355.75 2384.32 2391.40 2856.53 + 2949.67 4619.08 4620.51 4629.90 4634.01 + 4642.60 4647.58 4652.52 4657.71 4660.56 + 4667.87 4705.09 + + Zero-point correction= 0.213864 (Hartree/Particle) + Thermal correction to Energy= 0.228380 + Thermal correction to Enthalpy= 0.229324 + Thermal correction to Gibbs Free Energy= 0.169338 + Sum of electronic and zero-point Energies= -707.061675 + Sum of electronic and thermal Energies= -707.047159 + Sum of electronic and thermal Enthalpies= -707.046215 + Sum of electronic and thermal Free Energies= -707.106201 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 143.311 55.110 126.251 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 42.083 + Rotational 0.889 2.981 33.127 + Vibrational 141.533 49.149 51.041 + Vibration 1 0.593 1.986 6.715 + Vibration 2 0.593 1.985 6.259 + Vibration 3 0.595 1.980 5.150 + Vibration 4 0.597 1.973 4.456 + Vibration 5 0.604 1.950 3.491 + Vibration 6 0.609 1.931 3.074 + Vibration 7 0.612 1.923 2.934 + Vibration 8 0.630 1.863 2.299 + Vibration 9 0.633 1.856 2.246 + Vibration 10 0.688 1.686 1.454 + Vibration 11 0.745 1.526 1.064 + Vibration 12 0.769 1.462 0.949 + Vibration 13 0.772 1.455 0.938 + Vibration 14 0.781 1.432 0.900 + Vibration 15 0.792 1.402 0.855 + Vibration 16 0.831 1.308 0.727 + Vibration 17 0.854 1.254 0.662 + Vibration 18 0.871 1.215 0.620 + Vibration 19 0.893 1.166 0.570 + Vibration 20 0.899 1.154 0.558 + Vibration 21 0.966 1.017 0.438 + Q Log10(Q) Ln(Q) + Total Bot 0.128844D-77 -77.889934 -179.348201 + Total V=0 0.302185D+21 20.480272 47.157570 + Vib (Bot) 0.257261D-92 -92.589627 -213.195494 + Vib (Bot) 1 0.107899D+02 1.033019 2.378614 + Vib (Bot) 2 0.857417D+01 0.933192 2.148754 + Vib (Bot) 3 0.489566D+01 0.689811 1.588349 + Vib (Bot) 4 0.343941D+01 0.536484 1.235300 + Vib (Bot) 5 0.209192D+01 0.320544 0.738081 + Vib (Bot) 6 0.167938D+01 0.225149 0.518425 + Vib (Bot) 7 0.155825D+01 0.192636 0.443561 + Vib (Bot) 8 0.109747D+01 0.040393 0.093007 + Vib (Bot) 9 0.106467D+01 0.027216 0.062667 + Vib (Bot) 10 0.650312D+00 -0.186878 -0.430303 + Vib (Bot) 11 0.485560D+00 -0.313757 -0.722453 + Vib (Bot) 12 0.440232D+00 -0.356318 -0.820453 + Vib (Bot) 13 0.435965D+00 -0.360549 -0.830194 + Vib (Bot) 14 0.421357D+00 -0.375350 -0.864274 + Vib (Bot) 15 0.403757D+00 -0.393880 -0.906941 + Vib (Bot) 16 0.354857D+00 -0.449947 -1.036041 + Vib (Bot) 17 0.330316D+00 -0.481071 -1.107707 + Vib (Bot) 18 0.314287D+00 -0.502674 -1.157449 + Vib (Bot) 19 0.295174D+00 -0.529922 -1.220190 + Vib (Bot) 20 0.290529D+00 -0.536810 -1.236051 + Vib (Bot) 21 0.244232D+00 -0.612198 -1.409637 + Vib (V=0) 0.603365D+06 5.780580 13.310277 + Vib (V=0) 1 0.113015D+02 1.053137 2.424937 + Vib (V=0) 2 0.908873D+01 0.958503 2.207035 + Vib (V=0) 3 0.542113D+01 0.734090 1.690304 + Vib (V=0) 4 0.397556D+01 0.599399 1.380166 + Vib (V=0) 5 0.265084D+01 0.423384 0.974877 + Vib (V=0) 6 0.225223D+01 0.352613 0.811922 + Vib (V=0) 7 0.213650D+01 0.329703 0.759169 + Vib (V=0) 8 0.170600D+01 0.231979 0.534152 + Vib (V=0) 9 0.167623D+01 0.224335 0.516550 + Vib (V=0) 10 0.132031D+01 0.120675 0.277865 + Vib (V=0) 11 0.119697D+01 0.078084 0.179794 + Vib (V=0) 12 0.116619D+01 0.066768 0.153739 + Vib (V=0) 13 0.116337D+01 0.065719 0.151325 + Vib (V=0) 14 0.115387D+01 0.062156 0.143119 + Vib (V=0) 15 0.114267D+01 0.057919 0.133364 + Vib (V=0) 16 0.111313D+01 0.046544 0.107172 + Vib (V=0) 17 0.109926D+01 0.041099 0.094634 + Vib (V=0) 18 0.109057D+01 0.037655 0.086703 + Vib (V=0) 19 0.108063D+01 0.033676 0.077541 + Vib (V=0) 20 0.107828D+01 0.032731 0.075367 + Vib (V=0) 21 0.105646D+01 0.023854 0.054925 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.129209D+09 8.111291 18.676939 + Rotational 0.387615D+07 6.588401 15.170354 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000017195 0.000013147 0.000035355 + 2 6 -0.000032843 0.000005826 -0.000009043 + 3 6 -0.000012176 0.000008616 -0.000002900 + 4 6 -0.000007107 -0.000003971 -0.000019288 + 5 6 0.000000016 -0.000000694 -0.000003279 + 6 6 0.000002005 -0.000000471 0.000000020 + 7 6 -0.000001242 -0.000002081 -0.000002781 + 8 1 -0.000002112 -0.000001398 -0.000002106 + 9 6 0.000000057 -0.000002940 -0.000002309 + 10 1 0.000001341 -0.000001420 -0.000001363 + 11 6 0.000001314 -0.000000976 -0.000002549 + 12 1 -0.000001330 -0.000001707 -0.000002973 + 13 1 0.000001991 -0.000002459 -0.000002351 + 14 1 -0.000013384 0.000009816 -0.000010503 + 15 1 0.000000845 -0.000002812 -0.000003275 + 16 6 0.000018226 0.000004071 0.000014453 + 17 6 -0.000002568 0.000000010 -0.000001678 + 18 6 -0.000000780 0.000000974 -0.000000698 + 19 6 0.000001796 0.000002767 0.000002083 + 20 1 0.000001403 0.000002421 0.000003494 + 21 6 0.000002067 0.000001146 -0.000000934 + 22 1 -0.000000682 -0.000004680 -0.000001872 + 23 6 0.000000506 -0.000000476 0.000003309 + 24 1 0.000002470 0.000001804 0.000003331 + 25 1 0.000001287 -0.000000024 0.000001035 + 26 1 0.000002266 0.000000982 0.000002209 + 27 7 0.000031652 -0.000030039 0.000001497 + 28 8 -0.000012213 0.000004565 0.000003118 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000035355 RMS 0.000009033 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000025885 RMS 0.000005050 + Search for a saddle point. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swaping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- -0.03476 0.00047 0.00133 0.00285 0.00469 + Eigenvalues --- 0.00615 0.01065 0.01461 0.01586 0.01620 + Eigenvalues --- 0.01653 0.01682 0.01684 0.01963 0.02023 + Eigenvalues --- 0.02213 0.02296 0.02306 0.02348 0.02440 + Eigenvalues --- 0.02548 0.02575 0.02590 0.02622 0.02628 + Eigenvalues --- 0.02632 0.02850 0.02917 0.05513 0.07883 + Eigenvalues --- 0.09382 0.11041 0.11061 0.11486 0.11539 + Eigenvalues --- 0.11989 0.12010 0.12562 0.12564 0.12964 + Eigenvalues --- 0.13022 0.15488 0.16015 0.19244 0.19458 + Eigenvalues --- 0.19530 0.19548 0.19594 0.19647 0.24457 + Eigenvalues --- 0.30008 0.30453 0.33954 0.35432 0.35931 + Eigenvalues --- 0.36473 0.36525 0.36672 0.36691 0.36768 + Eigenvalues --- 0.36781 0.36814 0.36876 0.37282 0.38503 + Eigenvalues --- 0.41953 0.42100 0.43124 0.43519 0.46353 + Eigenvalues --- 0.47081 0.47396 0.47517 0.51325 0.51393 + Eigenvalues --- 0.63577 0.70706 0.907361000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + Eigenvectors required to have negative eigenvalues: + R3 A3 R5 A26 A27 + 1 0.76706 0.28375 0.27688 0.22112 0.21329 + A47 A7 A5 R20 A6 + 1 0.21160 0.20614 -0.14354 0.11918 -0.09645 + Angle between quadratic step and forces= 80.73 degrees. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00072147 RMS(Int)= 0.00000040 + Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.34639 0.00002 0.00000 0.00001 0.00001 2.34640 + R2 2.67648 -0.00001 0.00000 -0.00001 -0.00001 2.67647 + R3 3.77639 -0.00002 0.00000 -0.00008 -0.00008 3.77630 + R4 2.04832 0.00000 0.00000 -0.00001 -0.00001 2.04831 + R5 4.41090 0.00000 0.00000 -0.00028 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862,0.00000290,0.00000711,0.00000397,0.00001929,-0.00000002,0.00000069 + ,0.00000328,-0.00000201,0.00000047,-0.00000002,0.00000124,0.00000208,0 + .00000278,0.00000211,0.00000140,0.00000211,-0.00000006,0.00000294,0.00 + 000231,-0.00000134,0.00000142,0.00000136,-0.00000131,0.00000098,0.0000 + 0255,0.00000133,0.00000171,0.00000297,-0.00000199,0.00000246,0.0000023 + 5,0.00001338,-0.00000982,0.00001050,-0.00000084,0.00000281,0.00000328, + -0.00001823,-0.00000407,-0.00001445,0.00000257,0.,0.00000168,0.0000007 + 8,-0.00000097,0.00000070,-0.00000180,-0.00000277,-0.00000208,-0.000001 + 40,-0.00000242,-0.00000349,-0.00000207,-0.00000115,0.00000093,0.000000 + 68,0.00000468,0.00000187,-0.00000051,0.00000048,-0.00000331,-0.0000024 + 7,-0.00000180,-0.00000333,-0.00000129,0.00000002,-0.00000103,-0.000002 + 27,-0.00000098,-0.00000221,-0.00003165,0.00003004,-0.00000150,0.000012 + 21,-0.00000457,-0.00000312\\\@ + + + IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL + QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. + + -- EYRING, WALTER, & KIMBALL, 1944 + Job cpu time: 0 days 17 hours 50 minutes 8.5 seconds. + File lengths (MBytes): RWF= 37937 Int= 0 D2E= 0 Chk= 8 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 20 09:24:10 2015. diff --git a/gaussian/Ph-CC-Ph-CNO-a-yyy-2-b2opt631s.log b/gaussian/Ph-CC-Ph-CNO-a-yyy-2-b2opt631s.log new file mode 100644 index 0000000..b36a5d3 --- /dev/null +++ b/gaussian/Ph-CC-Ph-CNO-a-yyy-2-b2opt631s.log @@ -0,0 +1,5974 @@ + Entering Gaussian System, Link 0=g09 + Input=Ph-CC-Ph-CNO-a-yyy-2-b2opt631s.gjf + Output=Ph-CC-Ph-CNO-a-yyy-2-b2opt631s.log + Initial command: + /opt/g09/l1.exe /scratch/g09/Gau-21426.inp -scrdir=/scratch/g09/ + Entering Link 1 = /opt/g09/l1.exe PID= 21428. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 20-Mar-2015 + ****************************************** + %mem=5000MB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ------------------------------------------- + # opt=(calcfc,ts) 6-31g(d) rb2plypd=fc freq + ------------------------------------------- + 1/5=1,10=4,18=20,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/10=1,12=2,25=1,44=2/1,2,3,16; + 1/5=1,10=4,18=20/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,74=-49,116=1/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 8/6=4,10=2/1; + 9/15=2,16=-3/6; + 10/5=1/2; + 7/12=2/1,2,3,16; + 1/5=1,18=20/3(-8); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2/1; + 99//99; + --- + xxx + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.05751 -1.86354 -1.30533 + C 0.60869 -0.91847 -0.67448 + C -0.60404 0.5102 -0.36114 + C -1.98908 0.16689 -0.05084 + C -3.01959 1.07609 -0.35537 + C -2.31172 -1.05441 0.56074 + C -4.34204 0.76406 -0.05481 + H -2.77022 2.01883 -0.83127 + C -3.64044 -1.35781 0.8593 + H -1.52267 -1.75337 0.80794 + C -4.65926 -0.455 0.55219 + H -5.12755 1.47184 -0.29985 + H -3.87659 -2.3024 1.33892 + H -5.69164 -0.69681 0.78322 + N -0.10795 1.63723 -0.5083 + O 0.80496 2.4082 -0.74774 + C 1.91932 -0.53498 -0.15025 + C 2.06807 0.21227 1.02706 + C 3.06782 -0.96033 -0.84098 + C 3.34011 0.52188 1.50664 + H 1.18815 0.54346 1.56708 + C 4.3353 -0.64629 -0.35871 + H 2.94693 -1.53813 -1.75089 + C 4.47634 0.09736 0.81645 + H 3.44149 1.09953 2.41975 + H 5.21401 -0.97964 -0.90178 + H 5.46501 0.34507 1.18941 + H -0.79301 -2.28213 -1.80541 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.2629 calculate D2E/DX2 analytically ! + ! R2 R(1,28) 1.0718 calculate D2E/DX2 analytically ! + ! R3 R(2,3) 1.9 calculate D2E/DX2 analytically ! + ! R4 R(2,17) 1.4627 calculate D2E/DX2 analytically ! + ! R5 R(3,4) 1.4603 calculate D2E/DX2 analytically ! + ! R6 R(3,15) 1.2401 calculate D2E/DX2 analytically ! + ! R7 R(4,5) 1.4076 calculate D2E/DX2 analytically ! + ! R8 R(4,6) 1.4035 calculate D2E/DX2 analytically ! + ! R9 R(5,7) 1.3916 calculate D2E/DX2 analytically ! + ! R10 R(5,8) 1.0851 calculate D2E/DX2 analytically ! + ! R11 R(6,9) 1.3952 calculate D2E/DX2 analytically ! + ! R12 R(6,10) 1.0827 calculate D2E/DX2 analytically ! + ! R13 R(7,11) 1.3983 calculate D2E/DX2 analytically ! + ! R14 R(7,12) 1.0854 calculate D2E/DX2 analytically ! + ! R15 R(9,11) 1.3955 calculate D2E/DX2 analytically ! + ! R16 R(9,13) 1.0854 calculate D2E/DX2 analytically ! + ! R17 R(11,14) 1.0852 calculate D2E/DX2 analytically ! + ! R18 R(15,16) 1.2187 calculate D2E/DX2 analytically ! + ! R19 R(17,18) 1.4024 calculate D2E/DX2 analytically ! + ! R20 R(17,19) 1.4061 calculate D2E/DX2 analytically ! + ! R21 R(18,20) 1.3942 calculate D2E/DX2 analytically ! + ! R22 R(18,21) 1.0842 calculate D2E/DX2 analytically ! + ! R23 R(19,22) 1.392 calculate D2E/DX2 analytically ! + ! R24 R(19,23) 1.0846 calculate D2E/DX2 analytically ! + ! R25 R(20,24) 1.3956 calculate D2E/DX2 analytically ! + ! R26 R(20,25) 1.0852 calculate D2E/DX2 analytically ! + ! R27 R(22,24) 1.3978 calculate D2E/DX2 analytically ! + ! R28 R(22,26) 1.0854 calculate D2E/DX2 analytically ! + ! R29 R(24,27) 1.0853 calculate D2E/DX2 analytically ! + ! A1 A(2,1,28) 150.6549 calculate D2E/DX2 analytically ! + ! A2 A(1,2,3) 111.5001 calculate D2E/DX2 analytically ! + ! A3 A(1,2,17) 140.0195 calculate D2E/DX2 analytically ! + ! A4 A(3,2,17) 108.401 calculate D2E/DX2 analytically ! + ! A5 A(2,3,4) 117.6228 calculate D2E/DX2 analytically ! + ! A6 A(2,3,15) 114.1073 calculate D2E/DX2 analytically ! + ! A7 A(4,3,15) 128.1907 calculate D2E/DX2 analytically ! + ! A8 A(3,4,5) 119.7718 calculate D2E/DX2 analytically ! + ! A9 A(3,4,6) 121.0127 calculate D2E/DX2 analytically ! + ! A10 A(5,4,6) 119.2125 calculate D2E/DX2 analytically ! + ! A11 A(4,5,7) 120.2762 calculate D2E/DX2 analytically ! + ! A12 A(4,5,8) 119.197 calculate D2E/DX2 analytically ! + ! A13 A(7,5,8) 120.5259 calculate D2E/DX2 analytically ! + ! A14 A(4,6,9) 120.0935 calculate D2E/DX2 analytically ! + ! A15 A(4,6,10) 119.5856 calculate D2E/DX2 analytically ! + ! A16 A(9,6,10) 120.3178 calculate D2E/DX2 analytically ! + ! A17 A(5,7,11) 120.3205 calculate D2E/DX2 analytically ! + ! A18 A(5,7,12) 119.5237 calculate D2E/DX2 analytically ! + ! A19 A(11,7,12) 120.155 calculate D2E/DX2 analytically ! + ! A20 A(6,9,11) 120.4974 calculate D2E/DX2 analytically ! + ! A21 A(6,9,13) 119.4066 calculate D2E/DX2 analytically ! + ! A22 A(11,9,13) 120.0952 calculate D2E/DX2 analytically ! + ! A23 A(7,11,9) 119.5994 calculate D2E/DX2 analytically ! + ! A24 A(7,11,14) 120.1662 calculate D2E/DX2 analytically ! + ! A25 A(9,11,14) 120.2344 calculate D2E/DX2 analytically ! + ! A26 A(3,15,16) 153.8852 calculate D2E/DX2 analytically ! + ! A27 A(2,17,18) 122.3858 calculate D2E/DX2 analytically ! + ! A28 A(2,17,19) 118.4573 calculate D2E/DX2 analytically ! + ! A29 A(18,17,19) 119.141 calculate D2E/DX2 analytically ! + ! A30 A(17,18,20) 120.2569 calculate D2E/DX2 analytically ! + ! A31 A(17,18,21) 119.6576 calculate D2E/DX2 analytically ! + ! A32 A(20,18,21) 120.0843 calculate D2E/DX2 analytically ! + ! A33 A(17,19,22) 120.3508 calculate D2E/DX2 analytically ! + ! A34 A(17,19,23) 118.8301 calculate D2E/DX2 analytically ! + ! A35 A(22,19,23) 120.8187 calculate D2E/DX2 analytically ! + ! A36 A(18,20,24) 120.3407 calculate D2E/DX2 analytically ! + ! A37 A(18,20,25) 119.5281 calculate D2E/DX2 analytically ! + ! A38 A(24,20,25) 120.1308 calculate D2E/DX2 analytically ! + ! A39 A(19,22,24) 120.2093 calculate D2E/DX2 analytically ! + ! A40 A(19,22,26) 119.6363 calculate D2E/DX2 analytically ! + ! A41 A(24,22,26) 120.1542 calculate D2E/DX2 analytically ! + ! A42 A(20,24,22) 119.7004 calculate D2E/DX2 analytically ! + ! A43 A(20,24,27) 120.1512 calculate D2E/DX2 analytically ! + ! A44 A(22,24,27) 120.1483 calculate D2E/DX2 analytically ! + ! D1 D(28,1,2,3) 2.919 calculate D2E/DX2 analytically ! + ! D2 D(28,1,2,17) -173.2792 calculate D2E/DX2 analytically ! + ! D3 D(1,2,3,4) 37.5409 calculate D2E/DX2 analytically ! + ! D4 D(1,2,3,15) -139.4902 calculate D2E/DX2 analytically ! + ! D5 D(17,2,3,4) -145.0325 calculate D2E/DX2 analytically ! + ! D6 D(17,2,3,15) 37.9364 calculate D2E/DX2 analytically ! + ! D7 D(1,2,17,18) -146.7941 calculate D2E/DX2 analytically ! + ! D8 D(1,2,17,19) 31.7417 calculate D2E/DX2 analytically ! + ! D9 D(3,2,17,18) 36.9337 calculate D2E/DX2 analytically ! + ! D10 D(3,2,17,19) -144.5305 calculate D2E/DX2 analytically ! + ! D11 D(2,3,4,5) -153.3014 calculate D2E/DX2 analytically ! + ! D12 D(2,3,4,6) 27.3269 calculate D2E/DX2 analytically ! + ! D13 D(15,3,4,5) 23.2501 calculate D2E/DX2 analytically ! + ! D14 D(15,3,4,6) -156.1216 calculate D2E/DX2 analytically ! + ! D15 D(2,3,15,16) -1.7423 calculate D2E/DX2 analytically ! + ! D16 D(4,3,15,16) -178.395 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,7) -179.5032 calculate D2E/DX2 analytically ! + ! D18 D(3,4,5,8) 0.823 calculate D2E/DX2 analytically ! + ! D19 D(6,4,5,7) -0.1202 calculate D2E/DX2 analytically ! + ! D20 D(6,4,5,8) -179.7939 calculate D2E/DX2 analytically ! + ! D21 D(3,4,6,9) 179.4389 calculate D2E/DX2 analytically ! + ! D22 D(3,4,6,10) 0.0715 calculate D2E/DX2 analytically ! + ! D23 D(5,4,6,9) 0.0638 calculate D2E/DX2 analytically ! + ! D24 D(5,4,6,10) -179.3036 calculate D2E/DX2 analytically ! + ! D25 D(4,5,7,11) -0.0018 calculate D2E/DX2 analytically ! + ! D26 D(4,5,7,12) -179.6704 calculate D2E/DX2 analytically ! + ! D27 D(8,5,7,11) 179.6676 calculate D2E/DX2 analytically ! + ! D28 D(8,5,7,12) -0.001 calculate D2E/DX2 analytically ! + ! D29 D(4,6,9,11) 0.1151 calculate D2E/DX2 analytically ! + ! D30 D(4,6,9,13) -179.5534 calculate D2E/DX2 analytically ! + ! D31 D(10,6,9,11) 179.4778 calculate D2E/DX2 analytically ! + ! D32 D(10,6,9,13) -0.1907 calculate D2E/DX2 analytically ! + ! D33 D(5,7,11,9) 0.1803 calculate D2E/DX2 analytically ! + ! D34 D(5,7,11,14) -179.8477 calculate D2E/DX2 analytically ! + ! D35 D(12,7,11,9) 179.8468 calculate D2E/DX2 analytically ! + ! D36 D(12,7,11,14) -0.1812 calculate D2E/DX2 analytically ! + ! D37 D(6,9,11,7) -0.2372 calculate D2E/DX2 analytically ! + ! D38 D(6,9,11,14) 179.7907 calculate D2E/DX2 analytically ! + ! D39 D(13,9,11,7) 179.429 calculate D2E/DX2 analytically ! + ! D40 D(13,9,11,14) -0.543 calculate D2E/DX2 analytically ! + ! D41 D(2,17,18,20) 178.2211 calculate D2E/DX2 analytically ! + ! D42 D(2,17,18,21) -1.3943 calculate D2E/DX2 analytically ! + ! D43 D(19,17,18,20) -0.3051 calculate D2E/DX2 analytically ! + ! D44 D(19,17,18,21) -179.9205 calculate D2E/DX2 analytically ! + ! D45 D(2,17,19,22) -178.3903 calculate D2E/DX2 analytically ! + ! D46 D(2,17,19,23) 1.4047 calculate D2E/DX2 analytically ! + ! D47 D(18,17,19,22) 0.1941 calculate D2E/DX2 analytically ! + ! D48 D(18,17,19,23) 179.9891 calculate D2E/DX2 analytically ! + ! D49 D(17,18,20,24) 0.3327 calculate D2E/DX2 analytically ! + ! D50 D(17,18,20,25) -179.9052 calculate D2E/DX2 analytically ! + ! D51 D(21,18,20,24) 179.9465 calculate D2E/DX2 analytically ! + ! D52 D(21,18,20,25) -0.2915 calculate D2E/DX2 analytically ! + ! D53 D(17,19,22,24) -0.1092 calculate D2E/DX2 analytically ! + ! D54 D(17,19,22,26) -179.9349 calculate D2E/DX2 analytically ! + ! D55 D(23,19,22,24) -179.9001 calculate D2E/DX2 analytically ! + ! D56 D(23,19,22,26) 0.2742 calculate D2E/DX2 analytically ! + ! D57 D(18,20,24,22) -0.2441 calculate D2E/DX2 analytically ! + ! D58 D(18,20,24,27) 179.6414 calculate D2E/DX2 analytically ! + ! D59 D(25,20,24,22) 179.9953 calculate D2E/DX2 analytically ! + ! D60 D(25,20,24,27) -0.1192 calculate D2E/DX2 analytically ! + ! D61 D(19,22,24,20) 0.1324 calculate D2E/DX2 analytically ! + ! D62 D(19,22,24,27) -179.7531 calculate D2E/DX2 analytically ! + ! D63 D(26,22,24,20) 179.9572 calculate D2E/DX2 analytically ! + ! D64 D(26,22,24,27) 0.0717 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 147 maximum allowed number of steps= 168. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.057514 -1.863542 -1.305325 + 2 6 0 0.608693 -0.918469 -0.674476 + 3 6 0 -0.604040 0.510202 -0.361143 + 4 6 0 -1.989075 0.166888 -0.050835 + 5 6 0 -3.019594 1.076087 -0.355365 + 6 6 0 -2.311724 -1.054413 0.560736 + 7 6 0 -4.342036 0.764061 -0.054805 + 8 1 0 -2.770219 2.018829 -0.831269 + 9 6 0 -3.640444 -1.357814 0.859299 + 10 1 0 -1.522667 -1.753372 0.807938 + 11 6 0 -4.659264 -0.454999 0.552190 + 12 1 0 -5.127550 1.471836 -0.299854 + 13 1 0 -3.876588 -2.302395 1.338916 + 14 1 0 -5.691636 -0.696805 0.783223 + 15 7 0 -0.107946 1.637227 -0.508296 + 16 8 0 0.804964 2.408195 -0.747738 + 17 6 0 1.919319 -0.534978 -0.150254 + 18 6 0 2.068074 0.212274 1.027063 + 19 6 0 3.067824 -0.960325 -0.840984 + 20 6 0 3.340108 0.521884 1.506643 + 21 1 0 1.188147 0.543458 1.567084 + 22 6 0 4.335303 -0.646285 -0.358713 + 23 1 0 2.946925 -1.538127 -1.750893 + 24 6 0 4.476342 0.097362 0.816446 + 25 1 0 3.441494 1.099528 2.419746 + 26 1 0 5.214012 -0.979637 -0.901783 + 27 1 0 5.465007 0.345070 1.189410 + 28 1 0 -0.793014 -2.282130 -1.805408 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.262906 0.000000 + 3 C 2.638900 1.900000 0.000000 + 4 C 3.144029 2.883631 1.460300 0.000000 + 5 C 4.360325 4.152656 2.480960 1.407605 0.000000 + 6 C 3.122525 3.173809 2.492803 1.403459 2.424737 + 7 C 5.274859 5.265417 3.759109 2.427562 1.391600 + 8 H 4.826345 4.479883 2.681288 2.156142 1.085097 + 9 C 4.314655 4.538794 3.768118 2.424888 2.790114 + 10 H 2.641021 2.727143 2.708208 2.154629 3.405863 + 11 C 5.261402 5.428709 4.267392 2.807186 2.420000 + 12 H 6.246648 6.225623 4.625002 3.408068 2.145502 + 13 H 4.760437 5.107518 4.637938 3.404625 3.875457 + 14 H 6.227041 6.470562 5.352576 3.892374 3.402843 + 15 N 3.594164 2.659468 1.240141 2.431011 2.969168 + 16 O 4.372336 3.333254 2.395230 3.649080 4.068871 + 17 C 2.562341 1.462742 2.739382 3.972159 5.199083 + 18 C 3.713677 2.510699 3.025900 4.198140 5.342438 + 19 C 3.177008 2.465117 3.984380 5.240913 6.437349 + 20 C 4.936886 3.780546 4.364065 5.563448 6.649814 + 21 H 3.914424 2.738173 2.632698 3.585276 4.656671 + 22 C 4.547226 3.749855 5.072926 6.383870 7.553879 + 23 H 2.941619 2.647636 4.328557 5.491937 6.661904 + 24 C 5.279498 4.267724 5.231389 6.523697 7.649843 + 25 H 5.840142 4.655243 4.944390 6.038598 7.031888 + 26 H 5.247247 4.611331 6.030061 7.343235 8.503931 + 27 H 6.351586 5.352979 6.266164 7.558657 8.655008 + 28 H 1.071773 2.259062 3.149402 3.241416 4.282278 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.794263 0.000000 + 8 H 3.404807 2.155910 0.000000 + 9 C 1.395238 2.414575 3.875181 0.000000 + 10 H 1.082711 3.876936 4.298010 2.155014 0.000000 + 11 C 2.422873 1.398279 3.406211 1.395487 3.404324 + 12 H 3.879617 1.085369 2.477622 3.400300 4.962293 + 13 H 2.147515 3.400331 4.960517 1.085371 2.474734 + 14 H 3.406052 2.158203 4.303014 2.156411 4.300843 + 15 N 3.639285 4.346906 2.708806 4.828988 3.902572 + 16 O 4.838957 5.447471 3.597293 6.043761 5.015639 + 17 C 4.321695 6.395403 5.383073 5.710273 3.774902 + 18 C 4.583076 6.524141 5.488726 5.922879 4.099415 + 19 C 5.559965 7.648373 6.554250 6.931798 4.941708 + 20 C 5.943287 7.842965 6.711391 7.258128 5.414015 + 21 H 3.976811 5.767332 4.857724 5.237469 3.633214 + 22 C 6.722717 8.796457 7.603590 8.099529 6.074745 + 23 H 5.764633 7.829798 6.795835 7.087951 5.154726 + 24 C 6.889834 8.886358 7.675913 8.246308 6.278009 + 25 H 6.418325 8.174306 7.071039 7.656851 5.948097 + 26 H 7.666893 9.750688 8.528993 9.035808 6.993186 + 27 H 7.926622 9.894530 8.643122 9.269198 7.305927 + 28 H 3.067965 4.993941 4.832860 4.007852 2.764336 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.158232 0.000000 + 13 H 2.155085 4.300615 0.000000 + 14 H 1.085190 2.488826 2.486184 0.000000 + 15 N 5.120209 5.026652 5.756342 6.188160 0.000000 + 16 O 6.304402 6.022632 6.961373 7.361432 1.218659 + 17 C 6.616463 7.328577 6.239706 7.669694 2.992737 + 18 C 6.777008 7.424568 6.462184 7.816584 3.020411 + 19 C 7.867921 8.565768 7.401214 8.912667 4.116245 + 20 C 8.115124 8.710171 7.751476 9.142261 4.146450 + 21 H 6.018234 6.650968 5.813990 7.034494 2.680185 + 22 C 9.042598 9.697190 8.547502 10.091882 4.997926 + 23 H 8.020690 8.738566 7.529366 9.041809 4.578117 + 24 C 9.156103 9.765759 8.706506 10.198999 5.014162 + 25 H 8.457340 8.997964 8.142211 9.450877 4.632610 + 26 H 9.993541 10.645184 9.455656 11.038677 5.943572 + 27 H 10.175806 10.755918 9.710655 11.212545 5.967385 + 28 H 4.883090 5.928504 4.404045 5.762878 4.184875 + 16 17 18 19 20 + 16 O 0.000000 + 17 C 3.203286 0.000000 + 18 C 3.093127 1.402351 0.000000 + 19 C 4.059083 1.406091 2.421588 0.000000 + 20 C 3.881669 2.425058 1.394247 2.789702 0.000000 + 21 H 2.997078 2.155664 1.084240 3.404899 2.152918 + 22 C 4.684494 2.427514 2.792459 1.392016 2.415489 + 23 H 4.600845 2.150425 3.399018 1.084623 3.874246 + 24 C 4.611468 2.805838 2.420190 2.418615 1.395571 + 25 H 4.323986 3.404927 2.147805 3.874917 1.085223 + 26 H 5.562449 3.408448 3.877889 2.147136 3.400970 + 27 H 5.452066 3.891155 3.403402 3.401917 2.155712 + 28 H 5.066690 3.626131 4.736113 4.193251 5.992902 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.876696 0.000000 + 23 H 4.293631 2.158968 0.000000 + 24 C 3.402159 1.397820 3.406636 0.000000 + 25 H 2.472614 3.400969 4.959441 2.155416 0.000000 + 26 H 4.962128 1.085439 2.484468 2.157868 4.300849 + 27 H 4.298084 2.157707 4.304945 1.085320 2.485465 + 28 H 4.825210 5.573917 3.813615 6.348402 6.871579 + 26 27 28 + 26 H 0.000000 + 27 H 2.488159 0.000000 + 28 H 6.212680 7.418486 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.057514 -1.863542 -1.305325 + 2 6 0 0.608693 -0.918469 -0.674476 + 3 6 0 -0.604040 0.510202 -0.361143 + 4 6 0 -1.989075 0.166888 -0.050835 + 5 6 0 -3.019594 1.076087 -0.355365 + 6 6 0 -2.311724 -1.054413 0.560736 + 7 6 0 -4.342036 0.764061 -0.054805 + 8 1 0 -2.770219 2.018829 -0.831269 + 9 6 0 -3.640444 -1.357814 0.859299 + 10 1 0 -1.522667 -1.753372 0.807938 + 11 6 0 -4.659264 -0.454999 0.552190 + 12 1 0 -5.127550 1.471836 -0.299854 + 13 1 0 -3.876588 -2.302395 1.338916 + 14 1 0 -5.691636 -0.696805 0.783223 + 15 7 0 -0.107946 1.637227 -0.508296 + 16 8 0 0.804964 2.408195 -0.747738 + 17 6 0 1.919319 -0.534978 -0.150254 + 18 6 0 2.068074 0.212274 1.027063 + 19 6 0 3.067824 -0.960325 -0.840984 + 20 6 0 3.340108 0.521884 1.506643 + 21 1 0 1.188147 0.543458 1.567084 + 22 6 0 4.335303 -0.646285 -0.358713 + 23 1 0 2.946925 -1.538127 -1.750893 + 24 6 0 4.476342 0.097362 0.816446 + 25 1 0 3.441494 1.099528 2.419746 + 26 1 0 5.214012 -0.979637 -0.901783 + 27 1 0 5.465007 0.345070 1.189410 + 28 1 0 -0.793014 -2.282130 -1.805408 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1748534 0.2532033 0.2347909 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1039.7067837358 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1039.6893748374 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state of the initial guess is 1-A. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.468441149 A.U. after 21 cycles + Convg = 0.8217D-08 -V/T = 2.0070 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Disk-based method using ON**2 memory for 41 occupieds at a time. + Permanent disk used for amplitudes= 200799567 words. + Estimated scratch disk usage= 1499682776 words. + Actual scratch disk usage= 1345918936 words. + JobTyp=1 Pass 1: I= 18 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2169603604D+00 E2= -0.1095012060D+00 + alpha-beta T2 = 0.1126983652D+01 E2= -0.5713732214D+00 + beta-beta T2 = 0.2169603604D+00 E2= -0.1095012060D+00 + E2(B2PLYPD) = -0.7903756335D+00 E(B2PLYPD) = -0.70725881678274D+03 + G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 84 vectors produced by pass 0 Test12= 1.46D-14 1.15D-09 XBig12= 2.92D+02 1.33D+01. + AX will form 84 AO Fock derivatives at one time. + 84 vectors produced by pass 1 Test12= 1.46D-14 1.15D-09 XBig12= 8.96D+01 2.60D+00. + 84 vectors produced by pass 2 Test12= 1.46D-14 1.15D-09 XBig12= 1.94D+00 2.73D-01. + 84 vectors produced by pass 3 Test12= 1.46D-14 1.15D-09 XBig12= 1.48D-02 1.56D-02. + 84 vectors produced by pass 4 Test12= 1.46D-14 1.15D-09 XBig12= 7.00D-05 1.05D-03. + 84 vectors produced by pass 5 Test12= 1.46D-14 1.15D-09 XBig12= 2.75D-07 4.94D-05. + 63 vectors produced by pass 6 Test12= 1.46D-14 1.15D-09 XBig12= 9.12D-10 2.85D-06. + 8 vectors produced by pass 7 Test12= 1.46D-14 1.15D-09 XBig12= 2.39D-12 1.49D-07. + 3 vectors produced by pass 8 Test12= 1.46D-14 1.15D-09 XBig12= 6.10D-15 6.82D-09. + Inverted reduced A of dimension 578 with in-core refinement. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + Discarding MO integrals. + Reordered first order wavefunction length = 322681608 + In DefCFB: NBatch= 1 ICI= 58 ICA=219 LFMax= 32 + Large arrays: LIAPS= 3898447032 LIARS= 369437670 words. + Semi-Direct transformation. + ModeAB= 4 MOrb= 58 LenV= 653562326 + LASXX= 526372446 LTotXX= 526372446 LenRXX= 1059583063 + LTotAB= 533210617 MaxLAS= 500552296 LenRXY= 0 + NonZer= 1585955509 LenScr= 2388263936 LnRSAI= 500552296 + LnScr1= 753773568 LExtra= 0 Total= 4702172863 + MaxDsk= -1 SrtSym= T ITran= 4 + JobTyp=0 Pass 1: I= 1 to 58. + (rs|ai) integrals will be sorted in core. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2169603604D+00 E2= -0.1095012060D+00 + alpha-beta T2 = 0.1126983652D+01 E2= -0.5713732214D+00 + beta-beta T2 = 0.2169603604D+00 E2= -0.1095012060D+00 + E2(B2PLYPD) = -0.7903756335D+00 E(B2PLYPD) = -0.70725881678274D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.44D-03 Max=1.04D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.13D-03 Max=1.29D-01 + LinEq1: Iter= 2 NonCon= 1 RMS=1.43D-03 Max=5.68D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=1.14D-03 Max=4.20D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=9.90D-04 Max=3.21D-02 + LinEq1: Iter= 5 NonCon= 1 RMS=5.51D-04 Max=2.00D-02 + LinEq1: Iter= 6 NonCon= 1 RMS=4.30D-04 Max=1.31D-02 + LinEq1: Iter= 7 NonCon= 1 RMS=2.09D-04 Max=4.20D-03 + LinEq1: Iter= 8 NonCon= 1 RMS=1.24D-04 Max=5.44D-03 + LinEq1: Iter= 9 NonCon= 1 RMS=6.67D-05 Max=2.32D-03 + LinEq1: Iter= 10 NonCon= 1 RMS=3.68D-05 Max=1.10D-03 + LinEq1: Iter= 11 NonCon= 1 RMS=1.28D-05 Max=2.54D-04 + LinEq1: Iter= 12 NonCon= 1 RMS=5.45D-06 Max=1.32D-04 + LinEq1: Iter= 13 NonCon= 1 RMS=2.81D-06 Max=1.11D-04 + LinEq1: Iter= 14 NonCon= 1 RMS=1.19D-06 Max=3.74D-05 + LinEq1: Iter= 15 NonCon= 1 RMS=5.79D-07 Max=1.60D-05 + LinEq1: Iter= 16 NonCon= 1 RMS=2.05D-07 Max=7.08D-06 + LinEq1: Iter= 17 NonCon= 1 RMS=9.07D-08 Max=2.41D-06 + LinEq1: Iter= 18 NonCon= 1 RMS=4.10D-08 Max=1.10D-06 + LinEq1: Iter= 19 NonCon= 1 RMS=2.09D-08 Max=4.79D-07 + LinEq1: Iter= 20 NonCon= 1 RMS=1.12D-08 Max=2.72D-07 + LinEq1: Iter= 21 NonCon= 1 RMS=6.55D-09 Max=1.40D-07 + LinEq1: Iter= 22 NonCon= 1 RMS=2.36D-09 Max=4.63D-08 + LinEq1: Iter= 23 NonCon= 1 RMS=1.08D-09 Max=1.96D-08 + LinEq1: Iter= 24 NonCon= 1 RMS=3.39D-10 Max=8.27D-09 + LinEq1: Iter= 25 NonCon= 1 RMS=1.21D-10 Max=1.92D-09 + LinEq1: Iter= 26 NonCon= 1 RMS=5.96D-11 Max=1.51D-09 + LinEq1: Iter= 27 NonCon= 0 RMS=2.40D-11 Max=6.97D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Would need an additional 837914890 words for in-memory AO integral storage. + DD1Dir will call FoFDir 9 times, MxPair= 932 + NAB= 3364 NAA= 1653 NBB= 0 NumPrc= 8. + Integrals replicated using symmetry in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 932 IRICut= 1165 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. + Raff turned off since only 4.59% of shell-pairs survive. + Discarding MO integrals. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.77406 -14.99100 -10.70298 -10.66576 -10.66349 + Alpha occ. eigenvalues -- -10.64974 -10.64417 -10.64360 -10.64171 -10.64133 + Alpha occ. eigenvalues -- -10.64018 -10.63987 -10.63131 -10.63121 -10.63044 + Alpha occ. eigenvalues -- -10.62834 -10.62798 -1.27922 -1.02316 -0.98475 + Alpha occ. eigenvalues -- -0.97813 -0.90647 -0.87669 -0.86915 -0.85820 + Alpha occ. eigenvalues -- -0.83826 -0.73036 -0.71434 -0.71062 -0.69841 + Alpha occ. eigenvalues -- -0.64124 -0.63293 -0.60157 -0.58812 -0.56730 + Alpha occ. eigenvalues -- -0.56327 -0.54753 -0.53908 -0.52566 -0.52390 + Alpha occ. eigenvalues -- -0.51145 -0.50188 -0.49739 -0.48964 -0.44750 + Alpha occ. eigenvalues -- -0.43764 -0.42977 -0.42336 -0.41961 -0.41114 + Alpha occ. eigenvalues -- -0.39653 -0.35435 -0.33672 -0.29992 -0.28613 + Alpha occ. eigenvalues -- -0.27465 -0.26257 -0.23864 + Alpha virt. eigenvalues -- -0.04061 0.01443 0.02651 0.04747 0.05939 + Alpha virt. eigenvalues -- 0.10749 0.13853 0.14925 0.15553 0.16754 + Alpha virt. eigenvalues -- 0.19342 0.20134 0.21288 0.21397 0.22218 + Alpha virt. eigenvalues -- 0.23544 0.23780 0.24464 0.24789 0.25213 + Alpha virt. eigenvalues -- 0.26931 0.28546 0.33990 0.34788 0.35902 + Alpha virt. eigenvalues -- 0.36790 0.37371 0.38179 0.39639 0.41086 + Alpha virt. eigenvalues -- 0.42614 0.43621 0.46948 0.50137 0.52460 + Alpha virt. eigenvalues -- 0.56565 0.60101 0.60406 0.60625 0.61690 + Alpha virt. eigenvalues -- 0.62164 0.63398 0.63511 0.63667 0.65395 + Alpha virt. eigenvalues -- 0.65755 0.66556 0.67330 0.67644 0.67750 + Alpha virt. eigenvalues -- 0.68410 0.69000 0.69401 0.69582 0.69965 + Alpha virt. eigenvalues -- 0.70305 0.70806 0.71938 0.72773 0.74027 + Alpha virt. eigenvalues -- 0.74886 0.75650 0.76605 0.77112 0.78886 + Alpha virt. eigenvalues -- 0.80760 0.83609 0.84782 0.88357 0.90069 + Alpha virt. eigenvalues -- 0.90830 0.92488 0.93806 0.94016 0.94257 + Alpha virt. eigenvalues -- 0.94897 0.95092 0.95833 0.96238 0.97932 + Alpha virt. eigenvalues -- 0.99244 1.00805 1.01877 1.03132 1.03406 + Alpha virt. eigenvalues -- 1.03912 1.04723 1.05757 1.07686 1.08617 + Alpha virt. eigenvalues -- 1.09994 1.11289 1.13075 1.13836 1.15856 + Alpha virt. eigenvalues -- 1.17162 1.19263 1.19671 1.21912 1.23083 + Alpha virt. eigenvalues -- 1.24218 1.25344 1.26964 1.28251 1.29085 + Alpha virt. eigenvalues -- 1.33041 1.34016 1.35930 1.38790 1.39989 + Alpha virt. eigenvalues -- 1.43159 1.45307 1.49522 1.52862 1.53684 + Alpha virt. eigenvalues -- 1.54167 1.55353 1.56694 1.57478 1.58593 + Alpha virt. eigenvalues -- 1.59293 1.59987 1.60456 1.60866 1.61693 + Alpha virt. eigenvalues -- 1.62553 1.69103 1.70391 1.71017 1.74347 + Alpha virt. eigenvalues -- 1.77329 1.83546 1.84738 1.88381 1.90992 + Alpha virt. eigenvalues -- 1.91427 1.93007 1.93846 1.95299 1.98599 + Alpha virt. eigenvalues -- 1.99090 2.00153 2.01229 2.03056 2.04088 + Alpha virt. eigenvalues -- 2.05772 2.07118 2.10208 2.11519 2.12562 + Alpha virt. eigenvalues -- 2.15499 2.16156 2.17734 2.18541 2.21183 + Alpha virt. eigenvalues -- 2.24624 2.25974 2.26739 2.26755 2.27990 + Alpha virt. eigenvalues -- 2.28388 2.29828 2.34410 2.36045 2.37159 + Alpha virt. eigenvalues -- 2.38794 2.42084 2.43024 2.43347 2.44248 + Alpha virt. eigenvalues -- 2.46127 2.49187 2.52426 2.56259 2.61639 + Alpha virt. eigenvalues -- 2.65994 2.69900 2.71838 2.72774 2.73100 + Alpha virt. eigenvalues -- 2.77617 2.78188 2.79762 2.81950 2.87248 + Alpha virt. eigenvalues -- 2.88058 2.88100 2.88560 2.89376 2.90021 + Alpha virt. eigenvalues -- 2.91896 2.96561 3.00133 3.04567 3.08075 + Alpha virt. eigenvalues -- 3.13219 3.18575 3.29511 3.32874 3.45267 + Alpha virt. eigenvalues -- 3.56240 3.58226 3.96823 4.24061 4.25673 + Alpha virt. eigenvalues -- 4.26319 4.27720 4.28160 4.29402 4.32049 + Alpha virt. eigenvalues -- 4.34390 4.43009 4.45013 4.49404 4.52149 + Alpha virt. eigenvalues -- 4.60224 4.62991 4.87610 4.90065 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.199319 0.867793 -0.050571 -0.020624 0.000819 -0.001210 + 2 C 0.867793 4.858997 0.061041 -0.040628 0.001783 -0.005393 + 3 C -0.050571 0.061041 5.214169 0.360077 -0.044947 -0.045876 + 4 C -0.020624 -0.040628 0.360077 4.750259 0.552826 0.548204 + 5 C 0.000819 0.001783 -0.044947 0.552826 4.931514 -0.054975 + 6 C -0.001210 -0.005393 -0.045876 0.548204 -0.054975 4.960025 + 7 C 0.000046 0.000004 0.006435 -0.031674 0.530641 -0.037099 + 8 H 0.000023 0.000075 -0.006657 -0.037755 0.370371 0.004428 + 9 C 0.000076 0.000320 0.004212 -0.030022 -0.036581 0.532802 + 10 H 0.005318 0.005433 -0.004602 -0.035334 0.003951 0.363828 + 11 C -0.000026 -0.000005 0.000365 -0.028611 -0.044540 -0.044636 + 12 H 0.000000 0.000000 -0.000161 0.002787 -0.032905 0.000544 + 13 H 0.000003 -0.000001 -0.000139 0.002682 0.000577 -0.034412 + 14 H 0.000000 0.000000 0.000005 0.000383 0.003641 0.003720 + 15 N -0.001569 -0.029675 0.459359 -0.060517 -0.010233 0.003084 + 16 O 0.000581 0.001891 -0.101062 0.002702 -0.000142 -0.000018 + 17 C -0.055722 0.358604 -0.033113 0.002108 -0.000043 0.000169 + 18 C 0.004551 -0.050278 -0.007275 -0.000061 0.000013 0.000035 + 19 C -0.010423 -0.042740 0.003738 -0.000010 0.000000 0.000002 + 20 C -0.000139 0.004179 0.000546 -0.000003 0.000000 0.000000 + 21 H 0.000044 -0.006378 0.007912 -0.000292 -0.000001 0.000151 + 22 C 0.000425 0.005879 -0.000038 0.000001 0.000000 0.000000 + 23 H 0.006322 -0.003905 0.000241 0.000004 0.000000 0.000000 + 24 C 0.000019 0.000413 -0.000008 0.000000 0.000000 0.000000 + 25 H 0.000001 -0.000143 0.000007 0.000000 0.000000 0.000000 + 26 H -0.000010 -0.000164 0.000000 0.000000 0.000000 0.000000 + 27 H 0.000000 0.000005 0.000000 0.000000 0.000000 0.000000 + 28 H 0.351619 -0.024317 -0.002673 0.000948 0.000037 0.002204 + 7 8 9 10 11 12 + 1 C 0.000046 0.000023 0.000076 0.005318 -0.000026 0.000000 + 2 C 0.000004 0.000075 0.000320 0.005433 -0.000005 0.000000 + 3 C 0.006435 -0.006657 0.004212 -0.004602 0.000365 -0.000161 + 4 C -0.031674 -0.037755 -0.030022 -0.035334 -0.028611 0.002787 + 5 C 0.530641 0.370371 -0.036581 0.003951 -0.044540 -0.032905 + 6 C -0.037099 0.004428 0.532802 0.363828 -0.044636 0.000544 + 7 C 4.877873 -0.035181 -0.035601 0.000127 0.552721 0.369908 + 8 H -0.035181 0.516938 0.000194 -0.000128 0.003475 -0.003548 + 9 C -0.035601 0.000194 4.868819 -0.033537 0.558119 0.003508 + 10 H 0.000127 -0.000128 -0.033537 0.505131 0.003479 0.000012 + 11 C 0.552721 0.003475 0.558119 0.003479 4.853239 -0.036175 + 12 H 0.369908 -0.003548 0.003508 0.000012 -0.036175 0.528366 + 13 H 0.003516 0.000013 0.371393 -0.003447 -0.036328 -0.000145 + 14 H -0.036673 -0.000128 -0.036661 -0.000125 0.371905 -0.003472 + 15 N 0.000663 0.003908 -0.000106 0.000046 0.000000 -0.000007 + 16 O -0.000004 -0.000111 0.000000 -0.000002 0.000000 0.000000 + 17 C 0.000001 0.000002 -0.000004 -0.000341 0.000000 0.000000 + 18 C 0.000000 0.000001 0.000000 -0.000010 0.000000 0.000000 + 19 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 + 20 C 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 + 21 H -0.000001 0.000000 0.000004 0.000069 0.000000 0.000000 + 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 28 H -0.000002 0.000003 0.000083 -0.000677 -0.000014 0.000000 + 13 14 15 16 17 18 + 1 C 0.000003 0.000000 -0.001569 0.000581 -0.055722 0.004551 + 2 C -0.000001 0.000000 -0.029675 0.001891 0.358604 -0.050278 + 3 C -0.000139 0.000005 0.459359 -0.101062 -0.033113 -0.007275 + 4 C 0.002682 0.000383 -0.060517 0.002702 0.002108 -0.000061 + 5 C 0.000577 0.003641 -0.010233 -0.000142 -0.000043 0.000013 + 6 C -0.034412 0.003720 0.003084 -0.000018 0.000169 0.000035 + 7 C 0.003516 -0.036673 0.000663 -0.000004 0.000001 0.000000 + 8 H 0.000013 -0.000128 0.003908 -0.000111 0.000002 0.000001 + 9 C 0.371393 -0.036661 -0.000106 0.000000 -0.000004 0.000000 + 10 H -0.003447 -0.000125 0.000046 -0.000002 -0.000341 -0.000010 + 11 C -0.036328 0.371905 0.000000 0.000000 0.000000 0.000000 + 12 H -0.000145 -0.003472 -0.000007 0.000000 0.000000 0.000000 + 13 H 0.530494 -0.003549 0.000000 0.000000 0.000000 0.000000 + 14 H -0.003549 0.531833 0.000000 0.000000 0.000000 0.000000 + 15 N 0.000000 0.000000 6.259050 0.293774 -0.010124 -0.008052 + 16 O 0.000000 0.000000 0.293774 8.252722 0.003645 0.003007 + 17 C 0.000000 0.000000 -0.010124 0.003645 4.716185 0.539295 + 18 C 0.000000 0.000000 -0.008052 0.003007 0.539295 4.942532 + 19 C 0.000000 0.000000 0.000781 -0.000955 0.563925 -0.053753 + 20 C 0.000000 0.000000 0.000058 -0.000634 -0.025548 0.535865 + 21 H 0.000000 0.000000 -0.000187 -0.001600 -0.039135 0.365557 + 22 C 0.000000 0.000000 0.000000 0.000003 -0.033607 -0.037755 + 23 H 0.000000 0.000000 0.000026 -0.000033 -0.038422 0.004688 + 24 C 0.000000 0.000000 -0.000006 0.000001 -0.029088 -0.043336 + 25 H 0.000000 0.000000 0.000003 -0.000012 0.002553 -0.033985 + 26 H 0.000000 0.000000 0.000000 0.000000 0.002945 0.000545 + 27 H 0.000000 0.000000 0.000000 0.000000 0.000431 0.003758 + 28 H 0.000006 0.000000 -0.000100 0.000005 0.001674 -0.000052 + 19 20 21 22 23 24 + 1 C -0.010423 -0.000139 0.000044 0.000425 0.006322 0.000019 + 2 C -0.042740 0.004179 -0.006378 0.005879 -0.003905 0.000413 + 3 C 0.003738 0.000546 0.007912 -0.000038 0.000241 -0.000008 + 4 C -0.000010 -0.000003 -0.000292 0.000001 0.000004 0.000000 + 5 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 + 6 C 0.000002 0.000000 0.000151 0.000000 0.000000 0.000000 + 7 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 C 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 + 10 H 0.000001 0.000004 0.000069 0.000000 0.000000 0.000000 + 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15 N 0.000781 0.000058 -0.000187 0.000000 0.000026 -0.000006 + 16 O -0.000955 -0.000634 -0.001600 0.000003 -0.000033 0.000001 + 17 C 0.563925 -0.025548 -0.039135 -0.033607 -0.038422 -0.029088 + 18 C -0.053753 0.535865 0.365557 -0.037755 0.004688 -0.043336 + 19 C 4.906627 -0.036494 0.004179 0.535403 0.366380 -0.044110 + 20 C -0.036494 4.855754 -0.033035 -0.035955 0.000172 0.559331 + 21 H 0.004179 -0.033035 0.524826 0.000226 -0.000138 0.003517 + 22 C 0.535403 -0.035955 0.000226 4.878891 -0.036796 0.553646 + 23 H 0.366380 0.000172 -0.000138 -0.036796 0.528280 0.003631 + 24 C -0.044110 0.559331 0.003517 0.553646 0.003631 4.849672 + 25 H 0.000633 0.370752 -0.003542 0.003459 0.000013 -0.036542 + 26 H -0.033493 0.003520 0.000013 0.369396 -0.003805 -0.036969 + 27 H 0.003552 -0.036568 -0.000136 -0.037376 -0.000129 0.371205 + 28 H 0.000046 0.000001 -0.000005 0.000001 -0.000117 0.000000 + 25 26 27 28 + 1 C 0.000001 -0.000010 0.000000 0.351619 + 2 C -0.000143 -0.000164 0.000005 -0.024317 + 3 C 0.000007 0.000000 0.000000 -0.002673 + 4 C 0.000000 0.000000 0.000000 0.000948 + 5 C 0.000000 0.000000 0.000000 0.000037 + 6 C 0.000000 0.000000 0.000000 0.002204 + 7 C 0.000000 0.000000 0.000000 -0.000002 + 8 H 0.000000 0.000000 0.000000 0.000003 + 9 C 0.000000 0.000000 0.000000 0.000083 + 10 H 0.000000 0.000000 0.000000 -0.000677 + 11 C 0.000000 0.000000 0.000000 -0.000014 + 12 H 0.000000 0.000000 0.000000 0.000000 + 13 H 0.000000 0.000000 0.000000 0.000006 + 14 H 0.000000 0.000000 0.000000 0.000000 + 15 N 0.000003 0.000000 0.000000 -0.000100 + 16 O -0.000012 0.000000 0.000000 0.000005 + 17 C 0.002553 0.002945 0.000431 0.001674 + 18 C -0.033985 0.000545 0.003758 -0.000052 + 19 C 0.000633 -0.033493 0.003552 0.000046 + 20 C 0.370752 0.003520 -0.036568 0.000001 + 21 H -0.003542 0.000013 -0.000136 -0.000005 + 22 C 0.003459 0.369396 -0.037376 0.000001 + 23 H 0.000013 -0.003805 -0.000129 -0.000117 + 24 C -0.036542 -0.036969 0.371205 0.000000 + 25 H 0.534213 -0.000148 -0.003555 0.000000 + 26 H -0.000148 0.536647 -0.003577 0.000000 + 27 H -0.003555 -0.003577 0.537443 0.000000 + 28 H 0.000000 0.000000 0.000000 0.444986 + Mulliken atomic charges: + 1 + 1 C -0.296666 + 2 C 0.037211 + 3 C 0.179014 + 4 C 0.062551 + 5 C -0.171805 + 6 C -0.195575 + 7 C -0.165700 + 8 H 0.184078 + 9 C -0.167018 + 10 H 0.190805 + 11 C -0.152967 + 12 H 0.171287 + 13 H 0.169337 + 14 H 0.169121 + 15 N 0.099824 + 16 O -0.453760 + 17 C 0.073613 + 18 C -0.165291 + 19 C -0.163291 + 20 C -0.161807 + 21 H 0.177948 + 22 C -0.165802 + 23 H 0.173586 + 24 C -0.151378 + 25 H 0.166294 + 26 H 0.165099 + 27 H 0.164948 + 28 H 0.226343 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.070324 + 2 C 0.037211 + 3 C 0.179014 + 4 C 0.062551 + 5 C 0.012274 + 6 C -0.004770 + 7 C 0.005587 + 9 C 0.002319 + 11 C 0.016154 + 15 N 0.099824 + 16 O -0.453760 + 17 C 0.073613 + 18 C 0.012658 + 19 C 0.010296 + 20 C 0.004487 + 22 C -0.000703 + 24 C 0.013571 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C -0.476019 + 2 C 0.235454 + 3 C 0.026678 + 4 C 0.168373 + 5 C -0.073202 + 6 C -0.079900 + 7 C -0.012278 + 8 H 0.045686 + 9 C 0.010436 + 10 H 0.060713 + 11 C -0.041668 + 12 H 0.018547 + 13 H 0.020355 + 14 H 0.022164 + 15 N 0.383783 + 16 O -0.586409 + 17 C 0.055974 + 18 C -0.034658 + 19 C -0.047764 + 20 C -0.008943 + 21 H 0.037190 + 22 C -0.019242 + 23 H 0.043036 + 24 C -0.020227 + 25 H 0.019138 + 26 H 0.015697 + 27 H 0.019593 + 28 H 0.217491 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.258529 + 2 C 0.235454 + 3 C 0.026678 + 4 C 0.168373 + 5 C -0.027515 + 6 C -0.019187 + 7 C 0.006269 + 8 H 0.000000 + 9 C 0.030792 + 10 H 0.000000 + 11 C -0.019503 + 12 H 0.000000 + 13 H 0.000000 + 14 H 0.000000 + 15 N 0.383783 + 16 O -0.586409 + 17 C 0.055974 + 18 C 0.002532 + 19 C -0.004728 + 20 C 0.010194 + 21 H 0.000000 + 22 C -0.003545 + 23 H 0.000000 + 24 C -0.000633 + 25 H 0.000000 + 26 H 0.000000 + 27 H 0.000000 + 28 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 4662.4067 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -2.0955 Y= -2.2092 Z= 0.6805 Tot= 3.1200 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -78.2569 YY= -100.4579 ZZ= -95.3959 + XY= -1.3862 XZ= 1.7915 YZ= 3.7105 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 13.1133 YY= -9.0876 ZZ= -4.0257 + XY= -1.3862 XZ= 1.7915 YZ= 3.7105 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -4.6643 YYY= -3.3823 ZZZ= -2.6460 XYY= -26.8557 + XXY= 3.4328 XXZ= 7.7054 XZZ= 10.3571 YZZ= 0.9158 + YYZ= 0.4740 XYZ= 21.1396 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4410.6215 YYYY= -868.5961 ZZZZ= -473.2264 XXXY= -8.9788 + XXXZ= -29.5894 YYYX= 8.4146 YYYZ= 0.8053 ZZZX= 17.0008 + ZZZY= 12.1887 XXYY= -968.2851 XXZZ= -927.7745 YYZZ= -203.3318 + XXYZ= 3.9005 YYXZ= 2.1767 ZZXY= 21.0075 + N-N= 1.039689374837D+03 E-N=-3.721846816876D+03 KE= 7.015816523716D+02 + Exact polarizability: 244.421 15.863 154.221 -3.451 9.663 106.520 + Approx polarizability: 264.519 42.047 337.251 -3.966 33.384 149.803 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000017296 -0.000024803 0.000044186 + 2 6 0.001181164 -0.001365249 -0.000317365 + 3 6 -0.001174820 0.001372088 0.000309762 + 4 6 -0.000003072 0.000006198 -0.000005681 + 5 6 0.000000981 -0.000001673 -0.000003047 + 6 6 0.000000314 0.000001071 0.000001016 + 7 6 0.000000164 -0.000001544 -0.000001137 + 8 1 -0.000000072 -0.000001672 -0.000003590 + 9 6 0.000000205 0.000000606 0.000002774 + 10 1 0.000001738 0.000001280 0.000003068 + 11 6 0.000000507 0.000000744 -0.000000307 + 12 1 0.000000177 -0.000000228 -0.000002838 + 13 1 -0.000000855 0.000001762 0.000003800 + 14 1 -0.000000364 0.000000213 0.000001292 + 15 7 0.000020075 -0.000001651 0.000006444 + 16 8 -0.000012274 -0.000005503 -0.000008961 + 17 6 -0.000009453 0.000000087 -0.000004012 + 18 6 -0.000002579 0.000005891 -0.000003941 + 19 6 0.000008198 -0.000001017 0.000001717 + 20 6 -0.000001089 0.000001254 -0.000000668 + 21 1 0.000001706 0.000001261 0.000000157 + 22 6 -0.000002309 -0.000003185 -0.000001374 + 23 1 -0.000001077 -0.000003381 0.000003642 + 24 6 0.000003069 0.000005119 0.000000601 + 25 1 -0.000000384 0.000004187 -0.000003182 + 26 1 -0.000000743 -0.000001629 0.000001863 + 27 1 -0.000001407 0.000001652 -0.000001207 + 28 1 0.000009495 0.000008119 -0.000023013 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001372088 RMS 0.000282913 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.001828087 RMS 0.000156213 + Search for a saddle point. + Step number 1 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swaping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- -0.05529 0.00170 0.00495 0.00691 0.00908 + Eigenvalues --- 0.01139 0.01585 0.01604 0.01614 0.01664 + Eigenvalues --- 0.01676 0.01687 0.01716 0.01912 0.02206 + Eigenvalues --- 0.02240 0.02336 0.02356 0.02378 0.02458 + Eigenvalues --- 0.02586 0.02602 0.02619 0.02629 0.02651 + Eigenvalues --- 0.02707 0.04838 0.09121 0.11061 0.11081 + Eigenvalues --- 0.11564 0.11623 0.12079 0.12164 0.12552 + Eigenvalues --- 0.12575 0.12889 0.13039 0.13288 0.13571 + Eigenvalues --- 0.16811 0.18149 0.19284 0.19366 0.19564 + Eigenvalues --- 0.19626 0.19738 0.19776 0.26811 0.28148 + Eigenvalues --- 0.31513 0.32357 0.34630 0.35637 0.36507 + Eigenvalues --- 0.36512 0.36636 0.36656 0.36765 0.36770 + Eigenvalues --- 0.36846 0.36914 0.37651 0.38309 0.40529 + Eigenvalues --- 0.42170 0.42195 0.43753 0.44444 0.47349 + Eigenvalues --- 0.47450 0.47555 0.47649 0.51402 0.51436 + Eigenvalues --- 0.72179 0.79710 0.823611000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + Eigenvectors required to have negative eigenvalues: + R3 A3 A26 A1 A7 + 1 0.85892 0.24319 0.23193 0.20202 0.17947 + A4 R6 A2 R1 A5 + 1 -0.14394 -0.10262 -0.10026 -0.09734 -0.09629 + RFO step: Lambda0=4.481511460D-05 Lambda=-8.91117165D-06. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00721466 RMS(Int)= 0.00001719 + Iteration 2 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000252 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.38655 0.00000 0.00000 0.00341 0.00341 2.38995 + R2 2.02536 0.00000 0.00000 0.00062 0.00062 2.02598 + R3 3.59048 0.00183 0.00000 -0.01965 -0.01965 3.57083 + R4 2.76418 -0.00001 0.00000 0.00104 0.00104 2.76522 + R5 2.75957 0.00000 0.00000 0.00072 0.00072 2.76029 + R6 2.34353 0.00000 0.00000 0.00355 0.00355 2.34707 + R7 2.65999 0.00000 0.00000 0.00000 0.00000 2.65999 + R8 2.65215 0.00000 0.00000 0.00004 0.00004 2.65219 + R9 2.62974 0.00000 0.00000 -0.00006 -0.00006 2.62968 + R10 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 + R11 2.63662 0.00000 0.00000 0.00004 0.00004 2.63666 + R12 2.04603 0.00000 0.00000 0.00004 0.00004 2.04607 + R13 2.64236 0.00000 0.00000 0.00005 0.00005 2.64241 + R14 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 + R15 2.63709 0.00000 0.00000 -0.00005 -0.00005 2.63704 + R16 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 + R17 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 + R18 2.30293 -0.00001 0.00000 0.00038 0.00038 2.30331 + R19 2.65006 0.00000 0.00000 -0.00004 -0.00004 2.65002 + R20 2.65713 0.00000 0.00000 0.00004 0.00004 2.65717 + R21 2.63475 0.00000 0.00000 0.00009 0.00009 2.63483 + R22 2.04892 0.00000 0.00000 -0.00001 -0.00001 2.04891 + R23 2.63053 0.00000 0.00000 -0.00010 -0.00010 2.63043 + R24 2.04964 0.00000 0.00000 0.00003 0.00003 2.04967 + R25 2.63725 0.00000 0.00000 -0.00007 -0.00007 2.63718 + R26 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 + R27 2.64150 0.00000 0.00000 0.00008 0.00008 2.64158 + R28 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 + R29 2.05096 0.00000 0.00000 0.00000 0.00000 2.05096 + A1 2.62942 0.00000 0.00000 -0.01196 -0.01196 2.61747 + A2 1.94604 0.00001 0.00000 0.00338 0.00338 1.94942 + A3 2.44380 0.00000 0.00000 -0.00928 -0.00928 2.43452 + A4 1.89195 -0.00001 0.00000 0.00602 0.00602 1.89798 + A5 2.05290 0.00000 0.00000 0.00359 0.00359 2.05650 + A6 1.99155 -0.00001 0.00000 0.00323 0.00323 1.99478 + A7 2.23735 0.00000 0.00000 -0.00668 -0.00668 2.23067 + A8 2.09041 0.00000 0.00000 0.00036 0.00036 2.09078 + A9 2.11207 -0.00001 0.00000 -0.00021 -0.00021 2.11186 + A10 2.08065 0.00000 0.00000 -0.00015 -0.00015 2.08050 + A11 2.09922 0.00000 0.00000 0.00010 0.00010 2.09931 + A12 2.08038 0.00000 0.00000 -0.00005 -0.00005 2.08033 + A13 2.10357 0.00000 0.00000 -0.00005 -0.00005 2.10353 + A14 2.09603 0.00000 0.00000 0.00010 0.00010 2.09613 + A15 2.08716 0.00000 0.00000 0.00004 0.00004 2.08721 + A16 2.09994 0.00000 0.00000 -0.00015 -0.00015 2.09979 + A17 2.09999 0.00000 0.00000 0.00001 0.00001 2.10000 + A18 2.08608 0.00000 0.00000 0.00001 0.00001 2.08609 + A19 2.09710 0.00000 0.00000 -0.00002 -0.00002 2.09708 + A20 2.10308 0.00000 0.00000 -0.00002 -0.00002 2.10306 + A21 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 + A22 2.09606 0.00000 0.00000 0.00002 0.00002 2.09608 + A23 2.08740 0.00000 0.00000 -0.00004 -0.00004 2.08736 + A24 2.09730 0.00000 0.00000 0.00002 0.00002 2.09732 + A25 2.09849 0.00000 0.00000 0.00002 0.00002 2.09850 + A26 2.68580 0.00001 0.00000 -0.00877 -0.00877 2.67703 + A27 2.13604 0.00000 0.00000 -0.00009 -0.00009 2.13595 + A28 2.06747 0.00000 0.00000 0.00024 0.00024 2.06771 + A29 2.07940 0.00000 0.00000 -0.00014 -0.00014 2.07926 + A30 2.09888 0.00000 0.00000 0.00006 0.00006 2.09894 + A31 2.08842 0.00000 0.00000 0.00018 0.00018 2.08860 + A32 2.09587 0.00000 0.00000 -0.00024 -0.00024 2.09563 + A33 2.10052 0.00000 0.00000 0.00013 0.00013 2.10065 + A34 2.07398 0.00000 0.00000 -0.00014 -0.00014 2.07383 + A35 2.10868 0.00000 0.00000 0.00001 0.00001 2.10870 + A36 2.10034 0.00000 0.00000 0.00003 0.00003 2.10037 + A37 2.08616 0.00000 0.00000 -0.00005 -0.00005 2.08611 + A38 2.09668 0.00000 0.00000 0.00002 0.00002 2.09670 + A39 2.09805 0.00000 0.00000 -0.00001 -0.00001 2.09804 + A40 2.08805 0.00000 0.00000 0.00002 0.00002 2.08807 + A41 2.09709 0.00000 0.00000 -0.00001 -0.00001 2.09708 + A42 2.08917 0.00000 0.00000 -0.00006 -0.00006 2.08911 + A43 2.09703 0.00000 0.00000 0.00004 0.00004 2.09707 + A44 2.09698 0.00000 0.00000 0.00002 0.00002 2.09701 + D1 0.05095 0.00002 0.00000 0.00532 0.00532 0.05626 + D2 -3.02429 0.00001 0.00000 0.00207 0.00208 -3.02222 + D3 0.65521 0.00000 0.00000 -0.00200 -0.00201 0.65321 + D4 -2.43456 0.00000 0.00000 -0.00449 -0.00451 -2.43907 + D5 -2.53129 0.00000 0.00000 -0.00039 -0.00037 -2.53167 + D6 0.66212 0.00000 0.00000 -0.00288 -0.00287 0.65924 + D7 -2.56204 0.00000 0.00000 -0.00489 -0.00489 -2.56693 + D8 0.55400 0.00000 0.00000 -0.00458 -0.00458 0.54942 + D9 0.64461 0.00000 0.00000 -0.00803 -0.00803 0.63658 + D10 -2.52253 0.00000 0.00000 -0.00772 -0.00772 -2.53025 + D11 -2.67561 0.00000 0.00000 -0.00298 -0.00297 -2.67859 + D12 0.47694 0.00000 0.00000 -0.00319 -0.00318 0.47376 + D13 0.40579 0.00000 0.00000 0.00032 0.00032 0.40611 + D14 -2.72484 0.00000 0.00000 0.00011 0.00011 -2.72473 + D15 -0.03041 0.00000 0.00000 0.00315 0.00315 -0.02726 + D16 -3.11358 0.00000 0.00000 -0.00007 -0.00007 -3.11365 + D17 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 + D18 0.01436 0.00000 0.00000 0.00005 0.00005 0.01441 + D19 -0.00210 0.00000 0.00000 0.00008 0.00008 -0.00202 + D20 -3.13800 0.00000 0.00000 0.00025 0.00025 -3.13774 + D21 3.13180 0.00000 0.00000 0.00032 0.00032 3.13212 + D22 0.00125 0.00000 0.00000 0.00071 0.00071 0.00196 + D23 0.00111 0.00000 0.00000 0.00010 0.00010 0.00122 + D24 -3.12944 0.00000 0.00000 0.00050 0.00050 -3.12894 + D25 -0.00003 0.00000 0.00000 -0.00018 -0.00018 -0.00021 + D26 -3.13584 0.00000 0.00000 0.00005 0.00005 -3.13579 + D27 3.13579 0.00000 0.00000 -0.00036 -0.00036 3.13543 + D28 -0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00014 + D29 0.00201 0.00000 0.00000 -0.00019 -0.00019 0.00182 + D30 -3.13380 0.00000 0.00000 -0.00007 -0.00007 -3.13387 + D31 3.13248 0.00000 0.00000 -0.00059 -0.00059 3.13189 + D32 -0.00333 0.00000 0.00000 -0.00047 -0.00047 -0.00380 + D33 0.00315 0.00000 0.00000 0.00009 0.00009 0.00324 + D34 -3.13893 0.00000 0.00000 0.00015 0.00015 -3.13878 + D35 3.13892 0.00000 0.00000 -0.00014 -0.00014 3.13878 + D36 -0.00316 0.00000 0.00000 -0.00008 -0.00008 -0.00325 + D37 -0.00414 0.00000 0.00000 0.00009 0.00009 -0.00405 + D38 3.13794 0.00000 0.00000 0.00003 0.00003 3.13797 + D39 3.13163 0.00000 0.00000 -0.00003 -0.00003 3.13160 + D40 -0.00948 0.00000 0.00000 -0.00008 -0.00008 -0.00956 + D41 3.11055 0.00000 0.00000 0.00035 0.00035 3.11089 + D42 -0.02434 0.00000 0.00000 0.00095 0.00095 -0.02339 + D43 -0.00532 0.00000 0.00000 0.00003 0.00003 -0.00529 + D44 -3.14021 0.00000 0.00000 0.00063 0.00063 -3.13958 + D45 -3.11350 0.00000 0.00000 -0.00014 -0.00014 -3.11364 + D46 0.02452 0.00000 0.00000 -0.00031 -0.00031 0.02421 + D47 0.00339 0.00000 0.00000 0.00016 0.00016 0.00355 + D48 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14140 + D49 0.00581 0.00000 0.00000 -0.00009 -0.00009 0.00572 + D50 -3.13994 0.00000 0.00000 -0.00004 -0.00004 -3.13998 + D51 3.14066 0.00000 0.00000 -0.00069 -0.00069 3.13997 + D52 -0.00509 0.00000 0.00000 -0.00064 -0.00064 -0.00573 + D53 -0.00191 0.00000 0.00000 -0.00030 -0.00030 -0.00220 + D54 -3.14046 0.00000 0.00000 -0.00026 -0.00026 -3.14071 + D55 -3.13985 0.00000 0.00000 -0.00012 -0.00012 -3.13997 + D56 0.00479 0.00000 0.00000 -0.00008 -0.00008 0.00470 + D57 -0.00426 0.00000 0.00000 -0.00005 -0.00005 -0.00431 + D58 3.13533 0.00000 0.00000 0.00010 0.00010 3.13543 + D59 3.14151 0.00000 0.00000 -0.00009 -0.00009 3.14142 + D60 -0.00208 0.00000 0.00000 0.00006 0.00006 -0.00202 + D61 0.00231 0.00000 0.00000 0.00024 0.00024 0.00255 + D62 -3.13728 0.00000 0.00000 0.00009 0.00009 -3.13719 + D63 3.14085 0.00000 0.00000 0.00020 0.00020 3.14104 + D64 0.00125 0.00000 0.00000 0.00005 0.00005 0.00130 + Item Value Threshold Converged? + Maximum Force 0.001828 0.000450 NO + RMS Force 0.000156 0.000300 YES + Maximum Displacement 0.031494 0.001800 NO + RMS Displacement 0.007206 0.001200 NO + Predicted change in Energy= 1.797012D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.061125 -1.860311 -1.303172 + 2 6 0 0.606583 -0.909612 -0.672194 + 3 6 0 -0.604174 0.507203 -0.360264 + 4 6 0 -1.989946 0.164311 -0.050979 + 5 6 0 -3.019854 1.075141 -0.352696 + 6 6 0 -2.313638 -1.058659 0.556740 + 7 6 0 -4.342514 0.763204 -0.053152 + 8 1 0 -2.769809 2.019098 -0.825839 + 9 6 0 -3.642624 -1.362119 0.854151 + 10 1 0 -1.525135 -1.758860 0.802287 + 11 6 0 -4.660740 -0.457584 0.549894 + 12 1 0 -5.127492 1.472299 -0.296092 + 13 1 0 -3.879470 -2.308063 1.330726 + 14 1 0 -5.693317 -0.699380 0.780022 + 15 7 0 -0.113503 1.639292 -0.502482 + 16 8 0 0.801935 2.408184 -0.739963 + 17 6 0 1.919488 -0.529951 -0.149352 + 18 6 0 2.071585 0.222485 1.024206 + 19 6 0 3.066213 -0.964114 -0.837596 + 20 6 0 3.345000 0.528557 1.502522 + 21 1 0 1.193269 0.560124 1.562839 + 22 6 0 4.335030 -0.653823 -0.356570 + 23 1 0 2.942726 -1.545917 -1.744621 + 24 6 0 4.479365 0.095207 0.814818 + 25 1 0 3.448851 1.110336 2.412718 + 26 1 0 5.212264 -0.994242 -0.897642 + 27 1 0 5.469107 0.340074 1.186793 + 28 1 0 -0.792394 -2.273270 -1.803548 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.264708 0.000000 + 3 C 2.633784 1.889602 0.000000 + 4 C 3.142287 2.877704 1.460683 0.000000 + 5 C 4.360357 4.146368 2.481556 1.407607 0.000000 + 6 C 3.121124 3.171779 2.493007 1.403479 2.424648 + 7 C 5.276118 5.260712 3.759660 2.427603 1.391569 + 8 H 4.826163 4.472245 2.681896 2.156115 1.085099 + 9 C 4.315089 4.537649 3.768467 2.424993 2.790082 + 10 H 2.638081 2.727552 2.708271 2.154692 3.405838 + 11 C 5.262842 5.426096 4.267895 2.807302 2.420005 + 12 H 6.248380 6.220497 4.625574 3.408096 2.145479 + 13 H 4.760902 5.108035 4.638181 3.404709 3.875425 + 14 H 6.229050 6.468530 5.353081 3.892491 3.402849 + 15 N 3.594276 2.654098 1.242019 2.429086 2.964384 + 16 O 4.368759 3.324233 2.394795 3.647501 4.066085 + 17 C 2.560209 1.463292 2.736611 3.971819 5.197573 + 18 C 3.714388 2.511104 3.026137 4.201837 5.342811 + 19 C 3.170250 2.465787 3.983009 5.239928 6.436916 + 20 C 4.935833 3.781090 4.366509 5.568454 6.652214 + 21 H 3.918453 2.738557 2.632855 3.590812 4.656707 + 22 C 4.540698 3.750515 5.073829 6.384986 7.555372 + 23 H 2.932123 2.648121 4.325765 5.488583 6.660312 + 24 C 5.275488 4.268407 5.233825 6.527354 7.652557 + 25 H 5.840314 4.655680 4.947748 6.045269 7.035119 + 26 H 5.239157 4.611971 6.031091 7.343766 8.505708 + 27 H 6.347275 5.353661 6.269455 7.563098 8.658684 + 28 H 1.072103 2.257579 3.138395 3.232248 4.275325 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.794189 0.000000 + 8 H 3.404732 2.155856 0.000000 + 9 C 1.395258 2.414547 3.875151 0.000000 + 10 H 1.082733 3.876881 4.298020 2.154960 0.000000 + 11 C 2.422855 1.398304 3.406202 1.395462 3.404267 + 12 H 3.879543 1.085370 2.477557 3.400268 4.962238 + 13 H 2.147532 3.400324 4.960487 1.085371 2.474623 + 14 H 3.406049 2.158239 4.303000 2.156400 4.300783 + 15 N 3.638884 4.342115 2.702735 4.827381 3.904173 + 16 O 4.838102 5.444541 3.593900 6.042391 5.015780 + 17 C 4.324055 6.394855 5.380036 5.712846 3.779056 + 18 C 4.592388 6.526388 5.485397 5.932290 4.112344 + 19 C 5.558408 7.647759 6.554300 6.930289 4.939769 + 20 C 5.952641 7.846850 6.710728 7.267869 5.425940 + 21 H 3.991377 5.770404 4.851843 5.251963 3.653197 + 22 C 6.723304 8.797716 7.605489 8.100031 6.074998 + 23 H 5.758736 7.827377 6.796069 7.081965 5.147220 + 24 C 6.895135 8.889608 7.677476 8.251790 6.284245 + 25 H 6.430822 8.179633 7.070067 7.670149 5.963750 + 26 H 7.665414 9.751696 8.532225 9.034000 6.990490 + 27 H 7.932499 9.898708 8.645783 9.275331 7.312510 + 28 H 3.059481 4.988729 4.826024 4.002171 2.755341 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.158240 0.000000 + 13 H 2.155076 4.300609 0.000000 + 14 H 1.085191 2.488849 2.486198 0.000000 + 15 N 5.116810 5.021013 5.755412 6.184539 0.000000 + 16 O 6.302156 6.019220 6.960336 7.359049 1.218860 + 17 C 6.617671 7.327378 6.243414 7.671196 2.993888 + 18 C 6.783190 7.425088 6.474000 7.823245 3.018730 + 19 C 7.866861 8.565404 7.399346 8.911573 4.123180 + 20 C 8.122305 8.712565 7.763304 9.149919 4.149098 + 21 H 6.027538 6.651294 5.832071 7.044447 2.671668 + 22 C 9.043454 9.698628 8.547601 10.092655 5.006907 + 23 H 8.016356 8.737064 7.522033 9.037239 4.585739 + 24 C 9.160637 9.768429 8.712748 10.203727 5.021346 + 25 H 8.467228 9.001241 8.158459 9.461502 4.633418 + 26 H 9.992976 10.646889 9.452585 11.037808 5.954448 + 27 H 10.181145 10.759592 9.717471 11.218095 5.975547 + 28 H 4.878474 5.924086 4.399422 5.759428 4.178733 + 16 17 18 19 20 + 16 O 0.000000 + 17 C 3.198497 0.000000 + 18 C 3.082464 1.402331 0.000000 + 19 C 4.063112 1.406114 2.421489 0.000000 + 20 C 3.876715 2.425121 1.394293 2.789613 0.000000 + 21 H 2.978484 2.155749 1.084234 3.404894 2.152807 + 22 C 4.691018 2.427577 2.792426 1.391964 2.415452 + 23 H 4.607303 2.150369 3.398902 1.084638 3.874172 + 24 C 4.614185 2.805961 2.420216 2.418601 1.395534 + 25 H 4.316245 3.404952 2.147815 3.874828 1.085222 + 26 H 5.572466 3.408501 3.877859 2.147102 3.400938 + 27 H 5.456370 3.891276 3.403443 3.401906 2.155700 + 28 H 5.058568 3.623510 4.735753 4.187577 5.991524 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.876656 0.000000 + 23 H 4.293635 2.158942 0.000000 + 24 C 3.402074 1.397865 3.406651 0.000000 + 25 H 2.472383 3.400959 4.959366 2.155395 0.000000 + 26 H 4.962090 1.085441 2.484456 2.157906 4.300855 + 27 H 4.297979 2.157761 4.304969 1.085319 2.485483 + 28 H 4.827374 5.568378 3.805737 6.344837 6.871234 + 26 27 28 + 26 H 0.000000 + 27 H 2.488220 0.000000 + 28 H 6.205843 7.414722 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.060488 -1.865850 -1.296145 + 2 6 0 0.606415 -0.912727 -0.669242 + 3 6 0 -0.603844 0.505697 -0.362740 + 4 6 0 -1.989613 0.164469 -0.051614 + 5 6 0 -3.019360 1.074347 -0.356737 + 6 6 0 -2.313457 -1.055906 0.561217 + 7 6 0 -4.342014 0.764015 -0.055497 + 8 1 0 -2.769200 2.016285 -0.833825 + 9 6 0 -3.642435 -1.357768 0.860291 + 10 1 0 -1.525075 -1.755318 0.809383 + 11 6 0 -4.660392 -0.454200 0.552650 + 12 1 0 -5.126869 1.472331 -0.301094 + 13 1 0 -3.879396 -2.301683 1.340815 + 14 1 0 -5.692964 -0.694757 0.784094 + 15 7 0 -0.112899 1.637055 -0.509755 + 16 8 0 0.802681 2.404708 -0.750676 + 17 6 0 1.919592 -0.531297 -0.148378 + 18 6 0 2.072275 0.225900 1.022038 + 19 6 0 3.065976 -0.968604 -0.835199 + 20 6 0 3.345928 0.533570 1.498692 + 21 1 0 1.194226 0.565993 1.559560 + 22 6 0 4.335034 -0.656703 -0.355850 + 23 1 0 2.942037 -1.554086 -1.739792 + 24 6 0 4.479952 0.097082 0.812410 + 25 1 0 3.450233 1.119046 2.406461 + 26 1 0 5.212000 -0.999586 -0.895800 + 27 1 0 5.469882 0.343192 1.183066 + 28 1 0 -0.793306 -2.280616 -1.794553 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1769009 0.2531634 0.2346123 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1039.8366537769 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1039.8192311969 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.467581669 A.U. after 15 cycles + Convg = 0.7277D-08 -V/T = 2.0070 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2176198222D+00 E2= -0.1096121445D+00 + alpha-beta T2 = 0.1133546777D+01 E2= -0.5719940095D+00 + beta-beta T2 = 0.2176198222D+00 E2= -0.1096121445D+00 + E2(B2PLYPD) = -0.7912182984D+00 E(B2PLYPD) = -0.70725879996762D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.47D-03 Max=1.06D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.18D-03 Max=1.35D-01 + LinEq1: Iter= 2 NonCon= 1 RMS=1.48D-03 Max=5.97D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=1.20D-03 Max=4.39D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=1.04D-03 Max=3.27D-02 + LinEq1: Iter= 5 NonCon= 1 RMS=5.75D-04 Max=2.09D-02 + LinEq1: Iter= 6 NonCon= 1 RMS=4.48D-04 Max=1.38D-02 + LinEq1: Iter= 7 NonCon= 1 RMS=2.17D-04 Max=4.37D-03 + LinEq1: Iter= 8 NonCon= 1 RMS=1.29D-04 Max=5.56D-03 + LinEq1: Iter= 9 NonCon= 1 RMS=7.02D-05 Max=2.41D-03 + LinEq1: Iter= 10 NonCon= 1 RMS=3.86D-05 Max=1.12D-03 + LinEq1: Iter= 11 NonCon= 1 RMS=1.34D-05 Max=2.68D-04 + LinEq1: Iter= 12 NonCon= 1 RMS=5.75D-06 Max=1.38D-04 + LinEq1: Iter= 13 NonCon= 1 RMS=2.98D-06 Max=1.16D-04 + LinEq1: Iter= 14 NonCon= 1 RMS=1.26D-06 Max=3.49D-05 + LinEq1: Iter= 15 NonCon= 1 RMS=6.38D-07 Max=1.65D-05 + LinEq1: Iter= 16 NonCon= 1 RMS=2.61D-07 Max=1.07D-05 + LinEq1: Iter= 17 NonCon= 1 RMS=1.24D-07 Max=3.53D-06 + LinEq1: Iter= 18 NonCon= 1 RMS=5.70D-08 Max=1.54D-06 + LinEq1: Iter= 19 NonCon= 1 RMS=2.77D-08 Max=7.21D-07 + LinEq1: Iter= 20 NonCon= 1 RMS=1.33D-08 Max=3.54D-07 + LinEq1: Iter= 21 NonCon= 1 RMS=7.16D-09 Max=1.46D-07 + LinEq1: Iter= 22 NonCon= 1 RMS=2.49D-09 Max=4.69D-08 + LinEq1: Iter= 23 NonCon= 1 RMS=1.13D-09 Max=2.09D-08 + LinEq1: Iter= 24 NonCon= 1 RMS=3.53D-10 Max=8.18D-09 + LinEq1: Iter= 25 NonCon= 1 RMS=1.23D-10 Max=2.04D-09 + LinEq1: Iter= 26 NonCon= 1 RMS=5.94D-11 Max=1.54D-09 + LinEq1: Iter= 27 NonCon= 0 RMS=2.17D-11 Max=5.76D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000013062 -0.000019447 -0.000011778 + 2 6 0.000005283 0.000034898 0.000018912 + 3 6 -0.000000511 -0.000033318 -0.000002444 + 4 6 0.000002289 -0.000004021 -0.000001866 + 5 6 -0.000000004 -0.000001146 -0.000002190 + 6 6 -0.000000997 0.000003507 0.000001935 + 7 6 0.000000158 -0.000001468 -0.000002009 + 8 1 -0.000000413 -0.000001419 -0.000004250 + 9 6 0.000000181 0.000000714 0.000002145 + 10 1 -0.000000691 0.000000694 0.000004553 + 11 6 -0.000000283 0.000000619 0.000001135 + 12 1 -0.000000030 -0.000000914 -0.000003276 + 13 1 0.000000133 0.000002000 0.000003593 + 14 1 0.000000073 0.000001088 0.000000838 + 15 7 0.000007896 0.000015673 -0.000007968 + 16 8 0.000003424 0.000001596 -0.000004254 + 17 6 -0.000001275 -0.000002669 -0.000001335 + 18 6 -0.000000646 0.000001475 0.000000309 + 19 6 0.000000100 0.000000466 0.000003748 + 20 6 0.000000371 0.000002522 -0.000001468 + 21 1 0.000001091 0.000002571 0.000000723 + 22 6 -0.000000790 -0.000000941 0.000000205 + 23 1 0.000000671 -0.000003149 0.000001887 + 24 6 0.000000643 0.000001753 0.000000263 + 25 1 -0.000000264 0.000004219 -0.000001972 + 26 1 0.000000015 -0.000001698 0.000001610 + 27 1 -0.000000135 0.000002065 -0.000000751 + 28 1 -0.000003226 -0.000005670 0.000003703 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000034898 RMS 0.000006983 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000028994 RMS 0.000003900 + Search for a saddle point. + Step number 2 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swaping is turned off. + Update second derivatives using D2CorX and points 1 2 + Eigenvalues --- -0.05612 0.00172 0.00498 0.00695 0.00908 + Eigenvalues --- 0.01143 0.01585 0.01604 0.01614 0.01664 + Eigenvalues --- 0.01676 0.01687 0.01716 0.01917 0.02206 + Eigenvalues --- 0.02241 0.02336 0.02356 0.02378 0.02460 + Eigenvalues --- 0.02586 0.02602 0.02619 0.02629 0.02651 + Eigenvalues --- 0.02709 0.04841 0.09120 0.11061 0.11081 + Eigenvalues --- 0.11564 0.11623 0.12079 0.12164 0.12552 + Eigenvalues --- 0.12575 0.12889 0.13039 0.13290 0.13574 + Eigenvalues --- 0.16813 0.18149 0.19284 0.19366 0.19564 + Eigenvalues --- 0.19626 0.19738 0.19776 0.26812 0.28148 + Eigenvalues --- 0.31513 0.32357 0.34630 0.35636 0.36507 + Eigenvalues --- 0.36512 0.36636 0.36656 0.36765 0.36770 + Eigenvalues --- 0.36846 0.36914 0.37651 0.38309 0.40529 + Eigenvalues --- 0.42170 0.42195 0.43753 0.44444 0.47349 + Eigenvalues --- 0.47450 0.47555 0.47649 0.51402 0.51436 + Eigenvalues --- 0.72176 0.79689 0.823611000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + Eigenvectors required to have negative eigenvalues: + R3 A3 A26 A1 A7 + 1 0.85951 0.24228 0.23186 0.20197 0.17868 + A4 R6 A2 R1 A5 + 1 -0.14437 -0.10328 -0.09889 -0.09821 -0.09594 + RFO step: Lambda0=7.004071753D-09 Lambda=-1.35742458D-08. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00060722 RMS(Int)= 0.00000009 + Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.38995 0.00003 0.00000 0.00000 0.00000 2.38995 + R2 2.02598 0.00000 0.00000 0.00000 0.00000 2.02598 + R3 3.57083 -0.00002 0.00000 0.00022 0.00022 3.57105 + R4 2.76522 0.00000 0.00000 -0.00002 -0.00002 2.76520 + R5 2.76029 0.00000 0.00000 -0.00001 -0.00001 2.76028 + R6 2.34707 0.00002 0.00000 -0.00001 -0.00001 2.34707 + R7 2.65999 0.00000 0.00000 -0.00001 -0.00001 2.65998 + R8 2.65219 0.00000 0.00000 0.00000 0.00000 2.65219 + R9 2.62968 0.00000 0.00000 0.00001 0.00001 2.62969 + R10 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 + R11 2.63666 0.00000 0.00000 0.00000 0.00000 2.63665 + R12 2.04607 0.00000 0.00000 0.00000 0.00000 2.04607 + R13 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 + R14 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 + R15 2.63704 0.00000 0.00000 0.00000 0.00000 2.63705 + R16 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 + R17 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 + R18 2.30331 0.00000 0.00000 0.00000 0.00000 2.30331 + R19 2.65002 0.00000 0.00000 0.00001 0.00001 2.65003 + R20 2.65717 0.00000 0.00000 -0.00001 -0.00001 2.65716 + R21 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 + R22 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 + R23 2.63043 0.00000 0.00000 0.00000 0.00000 2.63043 + R24 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 + R25 2.63718 0.00000 0.00000 0.00000 0.00000 2.63718 + R26 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 + R27 2.64158 0.00000 0.00000 0.00000 0.00000 2.64158 + R28 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 + R29 2.05096 0.00000 0.00000 0.00000 0.00000 2.05095 + A1 2.61747 0.00000 0.00000 0.00010 0.00010 2.61757 + A2 1.94942 -0.00001 0.00000 -0.00008 -0.00008 1.94934 + A3 2.43452 0.00000 0.00000 0.00016 0.00016 2.43468 + A4 1.89798 0.00001 0.00000 -0.00008 -0.00008 1.89790 + A5 2.05650 0.00000 0.00000 -0.00009 -0.00009 2.05640 + A6 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3.13878 0.00000 0.00000 -0.00001 -0.00001 3.13877 + D36 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 + D37 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 + D38 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 + D39 3.13160 0.00000 0.00000 0.00001 0.00001 3.13160 + D40 -0.00956 0.00000 0.00000 0.00000 0.00000 -0.00956 + D41 3.11089 0.00000 0.00000 -0.00002 -0.00002 3.11087 + D42 -0.02339 0.00000 0.00000 -0.00003 -0.00003 -0.02341 + D43 -0.00529 0.00000 0.00000 -0.00002 -0.00002 -0.00531 + D44 -3.13958 0.00000 0.00000 -0.00002 -0.00002 -3.13960 + D45 -3.11364 0.00000 0.00000 0.00002 0.00002 -3.11362 + D46 0.02421 0.00000 0.00000 0.00002 0.00002 0.02423 + D47 0.00355 0.00000 0.00000 0.00001 0.00001 0.00356 + D48 3.14140 0.00000 0.00000 0.00002 0.00002 3.14141 + D49 0.00572 0.00000 0.00000 0.00001 0.00001 0.00573 + D50 -3.13998 0.00000 0.00000 0.00001 0.00001 -3.13997 + D51 3.13997 0.00000 0.00000 0.00002 0.00002 3.13999 + D52 -0.00573 0.00000 0.00000 0.00002 0.00002 -0.00571 + D53 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--------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.060844 -1.860361 -1.302837 + 2 6 0 0.606554 -0.909722 -0.671989 + 3 6 0 -0.604126 0.507286 -0.359939 + 4 6 0 -1.989937 0.164392 -0.050869 + 5 6 0 -3.019872 1.074970 -0.353237 + 6 6 0 -2.313634 -1.058355 0.557294 + 7 6 0 -4.342573 0.762997 -0.053890 + 8 1 0 -2.769824 2.018753 -0.826725 + 9 6 0 -3.642655 -1.361850 0.854509 + 10 1 0 -1.525108 -1.758362 0.803331 + 11 6 0 -4.660802 -0.457565 0.549607 + 12 1 0 -5.127577 1.471890 -0.297337 + 13 1 0 -3.879505 -2.307617 1.331432 + 14 1 0 -5.693409 -0.699384 0.779580 + 15 7 0 -0.113315 1.639327 -0.502020 + 16 8 0 0.802181 2.408204 -0.739328 + 17 6 0 1.919503 -0.530043 -0.149311 + 18 6 0 2.071686 0.221949 1.024525 + 19 6 0 3.066168 -0.963702 -0.837962 + 20 6 0 3.345137 0.528060 1.502718 + 21 1 0 1.193409 0.559215 1.563458 + 22 6 0 4.335023 -0.653368 -0.357058 + 23 1 0 2.942619 -1.545151 -1.745207 + 24 6 0 4.479448 0.095202 0.814611 + 25 1 0 3.449060 1.109482 2.413134 + 26 1 0 5.212214 -0.993396 -0.898445 + 27 1 0 5.469218 0.340099 1.186494 + 28 1 0 -0.792798 -2.273339 -1.802988 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.264707 0.000000 + 3 C 2.633817 1.889718 0.000000 + 4 C 3.142094 2.877721 1.460676 0.000000 + 5 C 4.359899 4.146272 2.481560 1.407602 0.000000 + 6 C 3.121130 3.171865 2.492984 1.403479 2.424647 + 7 C 5.275601 5.260599 3.759660 2.427598 1.391572 + 8 H 4.825649 4.472118 2.681915 2.156115 1.085100 + 9 C 4.314923 4.537663 3.768449 2.424994 2.790089 + 10 H 2.638483 2.727773 2.708240 2.154694 3.405838 + 11 C 5.262445 5.426028 4.267884 2.807298 2.420008 + 12 H 6.247771 6.220346 4.625580 3.408091 2.145482 + 13 H 4.760858 5.108085 4.638159 3.404710 3.875431 + 14 H 6.228624 6.468448 5.353070 3.892487 3.402852 + 15 N 3.594364 2.654195 1.242014 2.429132 2.964576 + 16 O 4.368955 3.324370 2.394812 3.647546 4.066284 + 17 C 2.560270 1.463279 2.736626 3.971858 5.197603 + 18 C 3.714312 2.511065 3.026240 4.201972 5.343205 + 19 C 3.170501 2.465798 3.982884 5.239877 6.436694 + 20 C 4.935815 3.781058 4.366532 5.568564 6.652595 + 21 H 3.918252 2.738503 2.633113 3.591049 4.657409 + 22 C 4.540918 3.750517 5.073689 6.384952 7.555240 + 23 H 2.932520 2.648163 4.325606 5.488482 6.659873 + 24 C 5.275592 4.268391 5.233747 6.527388 7.652687 + 25 H 5.840240 4.655642 4.947817 6.045428 7.035700 + 26 H 5.239443 4.611983 6.030907 7.343694 8.505447 + 27 H 6.347385 5.353645 6.269363 7.563130 8.658837 + 28 H 1.072105 2.257609 3.138449 3.231964 4.274670 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.794184 0.000000 + 8 H 3.404734 2.155861 0.000000 + 9 C 1.395256 2.414549 3.875158 0.000000 + 10 H 1.082736 3.876878 4.298022 2.154958 0.000000 + 11 C 2.422851 1.398302 3.406205 1.395464 3.404265 + 12 H 3.879538 1.085370 2.477561 3.400269 4.962236 + 13 H 2.147532 3.400326 4.960495 1.085371 2.474622 + 14 H 3.406046 2.158237 4.303002 2.156401 4.300782 + 15 N 3.638824 4.342280 2.703042 4.827366 3.904022 + 16 O 4.838033 5.444725 3.594236 6.042366 5.015610 + 17 C 4.324102 6.394893 5.380060 5.712894 3.779106 + 18 C 4.592224 6.526748 5.485969 5.932202 4.111872 + 19 C 5.558594 7.647595 6.553928 6.930460 4.940156 + 20 C 5.952498 7.847236 6.711275 7.267817 5.425510 + 21 H 3.991021 5.771000 4.852880 5.251724 3.652300 + 22 C 6.723444 8.797652 7.605240 8.100197 6.075250 + 23 H 5.759052 7.827013 6.795368 7.082228 5.147922 + 24 C 6.895134 8.889786 7.677629 8.251857 6.284149 + 25 H 6.430575 8.180208 7.070925 7.670020 5.963082 + 26 H 7.665624 9.751520 8.531771 9.034229 6.990903 + 27 H 7.932487 9.898921 8.645967 9.275401 7.312384 + 28 H 3.059421 4.987944 4.825326 4.001848 2.755790 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.158238 0.000000 + 13 H 2.155079 4.300610 0.000000 + 14 H 1.085191 2.488845 2.486202 0.000000 + 15 N 5.116885 5.021230 5.755354 6.184619 0.000000 + 16 O 6.302235 6.019474 6.960258 7.359135 1.218860 + 17 C 6.617716 7.327414 6.243466 7.671241 2.993814 + 18 C 6.783339 7.425569 6.473761 7.823398 3.018863 + 19 C 7.866866 8.565153 7.399645 8.911593 4.122831 + 20 C 8.122495 8.713088 7.763108 9.150128 4.149070 + 21 H 6.027730 6.652098 5.831554 7.044629 2.672147 + 22 C 9.043520 9.698510 8.547866 10.092745 5.006514 + 23 H 8.016298 8.736529 7.522529 9.037193 4.585319 + 24 C 9.160783 9.768656 8.712792 10.203901 5.021087 + 25 H 8.467480 9.002038 8.158095 9.461777 4.633505 + 26 H 9.993018 10.646607 9.452983 11.037881 5.953960 + 27 H 10.181316 10.759869 9.717512 11.218304 5.975262 + 28 H 4.877827 5.923178 4.399264 5.758730 4.178896 + 16 17 18 19 20 + 16 O 0.000000 + 17 C 3.198410 0.000000 + 18 C 3.082618 1.402334 0.000000 + 19 C 4.062649 1.406108 2.421491 0.000000 + 20 C 3.876640 2.425121 1.394291 2.789616 0.000000 + 21 H 2.979034 2.155753 1.084236 3.404896 2.152810 + 22 C 4.690451 2.427572 2.792426 1.391966 2.415453 + 23 H 4.606765 2.150371 3.398908 1.084638 3.874176 + 24 C 4.613784 2.805957 2.420216 2.418602 1.395535 + 25 H 4.316325 3.404953 2.147815 3.874831 1.085223 + 26 H 5.571767 3.408495 3.877859 2.147103 3.400940 + 27 H 5.455922 3.891272 3.403442 3.401907 2.155701 + 28 H 5.058871 3.623577 4.735669 4.187845 5.991497 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.876658 0.000000 + 23 H 4.293641 2.158940 0.000000 + 24 C 3.402078 1.397864 3.406650 0.000000 + 25 H 2.472388 3.400961 4.959370 2.155397 0.000000 + 26 H 4.962092 1.085441 2.484451 2.157905 4.300856 + 27 H 4.297983 2.157760 4.304967 1.085319 2.485485 + 28 H 4.827146 5.568624 3.806172 6.344950 6.871137 + 26 27 28 + 26 H 0.000000 + 27 H 2.488219 0.000000 + 28 H 6.206176 7.414844 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.060141 -1.865727 -1.296115 + 2 6 0 0.606343 -0.912758 -0.669222 + 3 6 0 -0.603811 0.505839 -0.362395 + 4 6 0 -1.989622 0.164589 -0.051510 + 5 6 0 -3.019385 1.074269 -0.357147 + 6 6 0 -2.313482 -1.055640 0.561604 + 7 6 0 -4.342080 0.763883 -0.056129 + 8 1 0 -2.769212 2.016092 -0.834457 + 9 6 0 -3.642495 -1.357555 0.860458 + 10 1 0 -1.525084 -1.754901 0.810155 + 11 6 0 -4.660473 -0.454181 0.552309 + 12 1 0 -5.126953 1.472040 -0.302127 + 13 1 0 -3.879470 -2.301352 1.341206 + 14 1 0 -5.693076 -0.694777 0.783579 + 15 7 0 -0.112709 1.637161 -0.509125 + 16 8 0 0.802938 2.404817 -0.749782 + 17 6 0 1.919579 -0.531402 -0.148486 + 18 6 0 2.072375 0.225193 1.022307 + 19 6 0 3.065886 -0.968133 -0.835790 + 20 6 0 3.346074 0.532816 1.498863 + 21 1 0 1.194376 0.564857 1.560189 + 22 6 0 4.334993 -0.656274 -0.356540 + 23 1 0 2.941863 -1.553137 -1.740682 + 24 6 0 4.480029 0.096892 0.812104 + 25 1 0 3.450472 1.117812 2.406932 + 26 1 0 5.211903 -0.998709 -0.896864 + 27 1 0 5.469995 0.342965 1.182687 + 28 1 0 -0.793790 -2.280430 -1.794343 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1770187 0.2531562 0.2346129 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1039.8357845917 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1039.8183624526 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB2PLYPD) = -706.467588084 A.U. after 8 cycles + Convg = 0.5426D-08 -V/T = 2.0070 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2176141146D+00 E2= -0.1096112028D+00 + alpha-beta T2 = 0.1133489964D+01 E2= -0.5719894381D+00 + beta-beta T2 = 0.2176141146D+00 E2= -0.1096112028D+00 + E2(B2PLYPD) = -0.7912118438D+00 E(B2PLYPD) = -0.70725879992816D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.47D-03 Max=1.06D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.18D-03 Max=1.35D-01 + LinEq1: Iter= 2 NonCon= 1 RMS=1.48D-03 Max=5.97D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=1.20D-03 Max=4.39D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=1.04D-03 Max=3.27D-02 + LinEq1: Iter= 5 NonCon= 1 RMS=5.75D-04 Max=2.09D-02 + LinEq1: Iter= 6 NonCon= 1 RMS=4.47D-04 Max=1.38D-02 + LinEq1: Iter= 7 NonCon= 1 RMS=2.17D-04 Max=4.37D-03 + LinEq1: Iter= 8 NonCon= 1 RMS=1.29D-04 Max=5.56D-03 + LinEq1: Iter= 9 NonCon= 1 RMS=7.01D-05 Max=2.41D-03 + LinEq1: Iter= 10 NonCon= 1 RMS=3.86D-05 Max=1.12D-03 + LinEq1: Iter= 11 NonCon= 1 RMS=1.34D-05 Max=2.68D-04 + LinEq1: Iter= 12 NonCon= 1 RMS=5.75D-06 Max=1.38D-04 + LinEq1: Iter= 13 NonCon= 1 RMS=2.97D-06 Max=1.16D-04 + LinEq1: Iter= 14 NonCon= 1 RMS=1.26D-06 Max=3.49D-05 + LinEq1: Iter= 15 NonCon= 1 RMS=6.37D-07 Max=1.65D-05 + LinEq1: Iter= 16 NonCon= 1 RMS=2.60D-07 Max=1.07D-05 + LinEq1: Iter= 17 NonCon= 1 RMS=1.24D-07 Max=3.52D-06 + LinEq1: Iter= 18 NonCon= 1 RMS=5.69D-08 Max=1.54D-06 + LinEq1: Iter= 19 NonCon= 1 RMS=2.77D-08 Max=7.20D-07 + LinEq1: Iter= 20 NonCon= 1 RMS=1.33D-08 Max=3.54D-07 + LinEq1: Iter= 21 NonCon= 1 RMS=7.16D-09 Max=1.46D-07 + LinEq1: Iter= 22 NonCon= 1 RMS=2.49D-09 Max=4.69D-08 + LinEq1: Iter= 23 NonCon= 1 RMS=1.13D-09 Max=2.09D-08 + LinEq1: Iter= 24 NonCon= 1 RMS=3.53D-10 Max=8.17D-09 + LinEq1: Iter= 25 NonCon= 1 RMS=1.23D-10 Max=2.04D-09 + LinEq1: Iter= 26 NonCon= 1 RMS=5.95D-11 Max=1.54D-09 + LinEq1: Iter= 27 NonCon= 0 RMS=2.17D-11 Max=5.80D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000028 -0.000002611 0.000002833 + 2 6 0.000000394 -0.000001305 0.000001644 + 3 6 -0.000000244 -0.000000782 -0.000001129 + 4 6 -0.000000018 -0.000000341 -0.000000677 + 5 6 0.000000015 -0.000000838 -0.000002302 + 6 6 -0.000000005 0.000000703 0.000001666 + 7 6 -0.000000079 -0.000000399 -0.000001759 + 8 1 -0.000000037 -0.000001757 -0.000003991 + 9 6 0.000000035 0.000001249 0.000002069 + 10 1 0.000000029 0.000001264 0.000002812 + 11 6 -0.000000016 0.000000698 0.000000395 + 12 1 -0.000000042 -0.000000880 -0.000003069 + 13 1 0.000000042 0.000002108 0.000003781 + 14 1 0.000000007 0.000001049 0.000000828 + 15 7 0.000000100 -0.000000984 -0.000003437 + 16 8 -0.000000162 -0.000001466 -0.000004521 + 17 6 -0.000000051 -0.000000170 0.000000806 + 18 6 0.000000033 0.000001648 -0.000000603 + 19 6 -0.000000029 -0.000001577 0.000001478 + 20 6 -0.000000100 0.000002684 -0.000001138 + 21 1 -0.000000084 0.000002707 -0.000001344 + 22 6 0.000000090 -0.000000639 0.000001005 + 23 1 0.000000103 -0.000003199 0.000002562 + 24 6 0.000000010 0.000001465 -0.000000358 + 25 1 -0.000000098 0.000004308 -0.000002202 + 26 1 0.000000059 -0.000001585 0.000001631 + 27 1 -0.000000042 0.000002181 -0.000000766 + 28 1 0.000000117 -0.000003530 0.000003786 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000004521 RMS 0.000001701 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000000332 RMS 0.000000061 + Search for a saddle point. + Step number 3 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swaping is turned off. + Update second derivatives using D2CorX and points 1 2 3 + Eigenvalues --- -0.05615 0.00172 0.00497 0.00694 0.00909 + Eigenvalues --- 0.01143 0.01586 0.01604 0.01614 0.01664 + Eigenvalues --- 0.01676 0.01687 0.01716 0.01917 0.02206 + Eigenvalues --- 0.02241 0.02336 0.02356 0.02378 0.02460 + Eigenvalues --- 0.02586 0.02602 0.02619 0.02629 0.02651 + Eigenvalues --- 0.02709 0.04841 0.09120 0.11061 0.11081 + Eigenvalues --- 0.11564 0.11623 0.12079 0.12164 0.12552 + Eigenvalues --- 0.12575 0.12889 0.13039 0.13290 0.13574 + Eigenvalues --- 0.16813 0.18149 0.19284 0.19366 0.19564 + Eigenvalues --- 0.19626 0.19738 0.19776 0.26812 0.28148 + Eigenvalues --- 0.31513 0.32357 0.34630 0.35636 0.36507 + Eigenvalues --- 0.36512 0.36636 0.36656 0.36765 0.36770 + Eigenvalues --- 0.36846 0.36914 0.37651 0.38309 0.40529 + Eigenvalues --- 0.42170 0.42195 0.43753 0.44444 0.47349 + Eigenvalues --- 0.47450 0.47555 0.47649 0.51402 0.51436 + Eigenvalues --- 0.72176 0.79688 0.823611000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + Eigenvectors required to have negative eigenvalues: + R3 A3 A26 A1 A7 + 1 0.85947 0.24225 0.23189 0.20206 0.17862 + A4 R6 A2 R1 A5 + 1 -0.14437 -0.10326 -0.09886 -0.09817 -0.09589 + RFO step: Lambda0=3.915895386D-13 Lambda= 0.00000000D+00. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.38995 0.00000 0.00000 0.00000 0.00000 2.38995 + R2 2.02598 0.00000 0.00000 0.00000 0.00000 2.02598 + R3 3.57105 0.00000 0.00000 0.00000 0.00000 3.57105 + R4 2.76520 0.00000 0.00000 0.00000 0.00000 2.76520 + R5 2.76028 0.00000 0.00000 0.00000 0.00000 2.76028 + R6 2.34707 0.00000 0.00000 0.00000 0.00000 2.34707 + R7 2.65998 0.00000 0.00000 0.00000 0.00000 2.65998 + R8 2.65219 0.00000 0.00000 0.00000 0.00000 2.65219 + R9 2.62969 0.00000 0.00000 0.00000 0.00000 2.62969 + R10 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 + R11 2.63665 0.00000 0.00000 0.00000 0.00000 2.63665 + R12 2.04607 0.00000 0.00000 0.00000 0.00000 2.04607 + R13 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 + R14 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 + R15 2.63705 0.00000 0.00000 0.00000 0.00000 2.63705 + R16 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 + R17 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 + R18 2.30331 0.00000 0.00000 0.00000 0.00000 2.30331 + R19 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 + R20 2.65716 0.00000 0.00000 0.00000 0.00000 2.65716 + R21 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 + R22 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 + R23 2.63043 0.00000 0.00000 0.00000 0.00000 2.63044 + R24 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 + R25 2.63718 0.00000 0.00000 0.00000 0.00000 2.63718 + R26 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 + R27 2.64158 0.00000 0.00000 0.00000 0.00000 2.64158 + R28 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 + R29 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 + A1 2.61757 0.00000 0.00000 0.00000 0.00000 2.61757 + A2 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 + A3 2.43468 0.00000 0.00000 0.00000 0.00000 2.43468 + A4 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 + A5 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 + A6 1.99478 0.00000 0.00000 0.00000 0.00000 1.99478 + A7 2.23076 0.00000 0.00000 0.00000 0.00000 2.23076 + A8 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 + A9 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 + A10 2.08050 0.00000 0.00000 0.00000 0.00000 2.08050 + A11 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 + A12 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 + A13 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 + A14 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 + A15 2.08721 0.00000 0.00000 0.00000 0.00000 2.08721 + A16 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 + A17 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 + A18 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 + A19 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 + A20 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 + A21 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 + A22 2.09608 0.00000 0.00000 0.00000 0.00000 2.09608 + A23 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 + A24 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 + A25 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 + A26 2.67711 0.00000 0.00000 0.00000 0.00000 2.67711 + A27 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 + A28 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 + A29 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 + A30 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 + A31 2.08860 0.00000 0.00000 0.00000 0.00000 2.08859 + A32 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 + A33 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 + A34 2.07384 0.00000 0.00000 0.00000 0.00000 2.07384 + A35 2.10869 0.00000 0.00000 0.00000 0.00000 2.10869 + A36 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 + A37 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 + A38 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 + A39 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 + A40 2.08806 0.00000 0.00000 0.00000 0.00000 2.08806 + A41 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 + A42 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 + A43 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 + A44 2.09701 0.00000 0.00000 0.00000 0.00000 2.09701 + D1 0.05610 0.00000 0.00000 0.00000 0.00000 0.05609 + D2 -3.02240 0.00000 0.00000 0.00000 0.00000 -3.02240 + D3 0.65287 0.00000 0.00000 -0.00001 -0.00001 0.65286 + D4 -2.43932 0.00000 0.00000 -0.00001 -0.00001 -2.43933 + D5 -2.53199 0.00000 0.00000 -0.00001 -0.00001 -2.53200 + D6 0.65901 0.00000 0.00000 -0.00001 -0.00001 0.65900 + D7 -2.56640 0.00000 0.00000 0.00001 0.00001 -2.56640 + D8 0.54994 0.00000 0.00000 0.00001 0.00001 0.54995 + D9 0.63710 0.00000 0.00000 0.00001 0.00001 0.63712 + D10 -2.52974 0.00000 0.00000 0.00001 0.00001 -2.52972 + D11 -2.67794 0.00000 0.00000 0.00000 0.00000 -2.67794 + D12 0.47441 0.00000 0.00000 0.00000 0.00000 0.47441 + D13 0.40665 0.00000 0.00000 0.00000 0.00000 0.40665 + D14 -2.72419 0.00000 0.00000 0.00000 0.00000 -2.72419 + D15 -0.02734 0.00000 0.00000 0.00000 0.00000 -0.02734 + D16 -3.11362 0.00000 0.00000 0.00000 0.00000 -3.11363 + D17 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 + D18 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 + D19 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 + D20 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 + D21 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 + D22 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 + D23 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 + D24 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 + D25 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 + D26 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 + D27 3.13544 0.00000 0.00000 0.00000 0.00000 3.13544 + D28 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 + D29 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 + D30 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 + D31 3.13190 0.00000 0.00000 0.00000 0.00000 3.13190 + D32 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 + D33 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 + D34 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 + D35 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 + D36 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 + D37 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 + D38 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 + D39 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 + D40 -0.00956 0.00000 0.00000 0.00000 0.00000 -0.00956 + D41 3.11087 0.00000 0.00000 0.00000 0.00000 3.11087 + D42 -0.02341 0.00000 0.00000 0.00000 0.00000 -0.02342 + D43 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 + D44 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 + D45 -3.11362 0.00000 0.00000 0.00000 0.00000 -3.11362 + D46 0.02423 0.00000 0.00000 0.00000 0.00000 0.02423 + D47 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 + D48 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 + D49 0.00573 0.00000 0.00000 0.00000 0.00000 0.00573 + D50 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 + D51 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 + D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 + D53 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 + D54 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 + D55 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 + D56 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 + D57 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 + D58 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 + D59 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 + D60 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 + D61 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 + D62 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 + D63 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 + D64 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 + Item Value Threshold Converged? + Maximum Force 0.000000 0.000450 YES + RMS Force 0.000000 0.000300 YES + Maximum Displacement 0.000038 0.001800 YES + RMS Displacement 0.000011 0.001200 YES + Predicted change in Energy=-2.068016D-12 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.2647 -DE/DX = 0.0 ! + ! R2 R(1,28) 1.0721 -DE/DX = 0.0 ! + ! R3 R(2,3) 1.8897 -DE/DX = 0.0 ! + ! R4 R(2,17) 1.4633 -DE/DX = 0.0 ! + ! R5 R(3,4) 1.4607 -DE/DX = 0.0 ! + ! R6 R(3,15) 1.242 -DE/DX = 0.0 ! + ! R7 R(4,5) 1.4076 -DE/DX = 0.0 ! + ! R8 R(4,6) 1.4035 -DE/DX = 0.0 ! + ! R9 R(5,7) 1.3916 -DE/DX = 0.0 ! + ! R10 R(5,8) 1.0851 -DE/DX = 0.0 ! + ! R11 R(6,9) 1.3953 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0827 -DE/DX = 0.0 ! + ! R13 R(7,11) 1.3983 -DE/DX = 0.0 ! + ! R14 R(7,12) 1.0854 -DE/DX = 0.0 ! + ! R15 R(9,11) 1.3955 -DE/DX = 0.0 ! + ! R16 R(9,13) 1.0854 -DE/DX = 0.0 ! + ! R17 R(11,14) 1.0852 -DE/DX = 0.0 ! + ! R18 R(15,16) 1.2189 -DE/DX = 0.0 ! + ! R19 R(17,18) 1.4023 -DE/DX = 0.0 ! + ! R20 R(17,19) 1.4061 -DE/DX = 0.0 ! + ! R21 R(18,20) 1.3943 -DE/DX = 0.0 ! + ! R22 R(18,21) 1.0842 -DE/DX = 0.0 ! + ! R23 R(19,22) 1.392 -DE/DX = 0.0 ! + ! R24 R(19,23) 1.0846 -DE/DX = 0.0 ! + ! R25 R(20,24) 1.3955 -DE/DX = 0.0 ! + ! R26 R(20,25) 1.0852 -DE/DX = 0.0 ! + ! R27 R(22,24) 1.3979 -DE/DX = 0.0 ! + ! R28 R(22,26) 1.0854 -DE/DX = 0.0 ! + ! R29 R(24,27) 1.0853 -DE/DX = 0.0 ! + ! A1 A(2,1,28) 149.9757 -DE/DX = 0.0 ! + ! A2 A(1,2,3) 111.6888 -DE/DX = 0.0 ! + ! A3 A(1,2,17) 139.497 -DE/DX = 0.0 ! + ! A4 A(3,2,17) 108.7415 -DE/DX = 0.0 ! + ! A5 A(2,3,4) 117.8231 -DE/DX = 0.0 ! + ! A6 A(2,3,15) 114.2923 -DE/DX = 0.0 ! + ! A7 A(4,3,15) 127.8132 -DE/DX = 0.0 ! + ! A8 A(3,4,5) 119.7938 -DE/DX = 0.0 ! + ! A9 A(3,4,6) 120.9993 -DE/DX = 0.0 ! + ! A10 A(5,4,6) 119.2041 -DE/DX = 0.0 ! + ! A11 A(4,5,7) 120.2813 -DE/DX = 0.0 ! + ! A12 A(4,5,8) 119.1945 -DE/DX = 0.0 ! + ! A13 A(7,5,8) 120.5234 -DE/DX = 0.0 ! + ! A14 A(4,6,9) 120.0996 -DE/DX = 0.0 ! + ! A15 A(4,6,10) 119.5881 -DE/DX = 0.0 ! + ! A16 A(9,6,10) 120.3091 -DE/DX = 0.0 ! + ! A17 A(5,7,11) 120.3215 -DE/DX = 0.0 ! + ! A18 A(5,7,12) 119.5241 -DE/DX = 0.0 ! + ! A19 A(11,7,12) 120.1535 -DE/DX = 0.0 ! + ! A20 A(6,9,11) 120.4959 -DE/DX = 0.0 ! + ! A21 A(6,9,13) 119.4066 -DE/DX = 0.0 ! + ! A22 A(11,9,13) 120.0966 -DE/DX = 0.0 ! + ! A23 A(7,11,9) 119.5973 -DE/DX = 0.0 ! + ! A24 A(7,11,14) 120.1674 -DE/DX = 0.0 ! + ! A25 A(9,11,14) 120.2353 -DE/DX = 0.0 ! + ! A26 A(3,15,16) 153.3869 -DE/DX = 0.0 ! + ! A27 A(2,17,18) 122.3783 -DE/DX = 0.0 ! + ! A28 A(2,17,19) 118.4731 -DE/DX = 0.0 ! + ! A29 A(18,17,19) 119.1331 -DE/DX = 0.0 ! + ! A30 A(17,18,20) 120.2602 -DE/DX = 0.0 ! + ! A31 A(17,18,21) 119.6677 -DE/DX = 0.0 ! + ! A32 A(20,18,21) 120.0708 -DE/DX = 0.0 ! + ! A33 A(17,19,22) 120.3579 -DE/DX = 0.0 ! + ! A34 A(17,19,23) 118.8225 -DE/DX = 0.0 ! + ! A35 A(22,19,23) 120.8192 -DE/DX = 0.0 ! + ! A36 A(18,20,24) 120.3422 -DE/DX = 0.0 ! + ! A37 A(18,20,25) 119.5253 -DE/DX = 0.0 ! + ! A38 A(24,20,25) 120.1321 -DE/DX = 0.0 ! + ! A39 A(19,22,24) 120.2087 -DE/DX = 0.0 ! + ! A40 A(19,22,26) 119.6373 -DE/DX = 0.0 ! + ! A41 A(24,22,26) 120.1538 -DE/DX = 0.0 ! + ! A42 A(20,24,22) 119.697 -DE/DX = 0.0 ! + ! A43 A(20,24,27) 120.1533 -DE/DX = 0.0 ! + ! A44 A(22,24,27) 120.1497 -DE/DX = 0.0 ! + ! D1 D(28,1,2,3) 3.214 -DE/DX = 0.0 ! + ! D2 D(28,1,2,17) -173.1706 -DE/DX = 0.0 ! + ! D3 D(1,2,3,4) 37.4067 -DE/DX = 0.0 ! + ! D4 D(1,2,3,15) -139.7628 -DE/DX = 0.0 ! + ! D5 D(17,2,3,4) -145.0721 -DE/DX = 0.0 ! + ! D6 D(17,2,3,15) 37.7584 -DE/DX = 0.0 ! + ! D7 D(1,2,17,18) -147.0441 -DE/DX = 0.0 ! + ! D8 D(1,2,17,19) 31.5094 -DE/DX = 0.0 ! + ! D9 D(3,2,17,18) 36.5034 -DE/DX = 0.0 ! + ! D10 D(3,2,17,19) -144.9432 -DE/DX = 0.0 ! + ! D11 D(2,3,4,5) -153.4346 -DE/DX = 0.0 ! + ! D12 D(2,3,4,6) 27.1816 -DE/DX = 0.0 ! + ! D13 D(15,3,4,5) 23.2994 -DE/DX = 0.0 ! + ! D14 D(15,3,4,6) -156.0844 -DE/DX = 0.0 ! + ! D15 D(2,3,15,16) -1.5665 -DE/DX = 0.0 ! + ! D16 D(4,3,15,16) -178.3976 -DE/DX = 0.0 ! + ! D17 D(3,4,5,7) -179.5106 -DE/DX = 0.0 ! + ! D18 D(3,4,5,8) 0.8259 -DE/DX = 0.0 ! + ! D19 D(6,4,5,7) -0.1157 -DE/DX = 0.0 ! + ! D20 D(6,4,5,8) -179.7792 -DE/DX = 0.0 ! + ! D21 D(3,4,6,9) 179.4568 -DE/DX = 0.0 ! + ! D22 D(3,4,6,10) 0.1117 -DE/DX = 0.0 ! + ! D23 D(5,4,6,9) 0.0694 -DE/DX = 0.0 ! + ! D24 D(5,4,6,10) -179.2756 -DE/DX = 0.0 ! + ! D25 D(4,5,7,11) -0.0115 -DE/DX = 0.0 ! + ! D26 D(4,5,7,12) -179.6669 -DE/DX = 0.0 ! + ! D27 D(8,5,7,11) 179.6474 -DE/DX = 0.0 ! + ! D28 D(8,5,7,12) -0.008 -DE/DX = 0.0 ! + ! D29 D(4,6,9,11) 0.1046 -DE/DX = 0.0 ! + ! D30 D(4,6,9,13) -179.5573 -DE/DX = 0.0 ! + ! D31 D(10,6,9,11) 179.4449 -DE/DX = 0.0 ! + ! D32 D(10,6,9,13) -0.2171 -DE/DX = 0.0 ! + ! D33 D(5,7,11,9) 0.1852 -DE/DX = 0.0 ! + ! D34 D(5,7,11,14) -179.8392 -DE/DX = 0.0 ! + ! D35 D(12,7,11,9) 179.8384 -DE/DX = 0.0 ! + ! D36 D(12,7,11,14) -0.186 -DE/DX = 0.0 ! + ! D37 D(6,9,11,7) -0.232 -DE/DX = 0.0 ! + ! D38 D(6,9,11,14) 179.7925 -DE/DX = 0.0 ! + ! D39 D(13,9,11,7) 179.4276 -DE/DX = 0.0 ! + ! D40 D(13,9,11,14) -0.5479 -DE/DX = 0.0 ! + ! D41 D(2,17,18,20) 178.2399 -DE/DX = 0.0 ! + ! D42 D(2,17,18,21) -1.3416 -DE/DX = 0.0 ! + ! D43 D(19,17,18,20) -0.3043 -DE/DX = 0.0 ! + ! D44 D(19,17,18,21) -179.8858 -DE/DX = 0.0 ! + ! D45 D(2,17,19,22) -178.3974 -DE/DX = 0.0 ! + ! D46 D(2,17,19,23) 1.3881 -DE/DX = 0.0 ! + ! D47 D(18,17,19,22) 0.204 -DE/DX = 0.0 ! + ! D48 D(18,17,19,23) 179.9896 -DE/DX = 0.0 ! + ! D49 D(17,18,20,24) 0.3284 -DE/DX = 0.0 ! + ! D50 D(17,18,20,25) -179.9071 -DE/DX = 0.0 ! + ! D51 D(21,18,20,24) 179.9082 -DE/DX = 0.0 ! + ! D52 D(21,18,20,25) -0.3273 -DE/DX = 0.0 ! + ! D53 D(17,19,22,24) -0.1261 -DE/DX = 0.0 ! + ! D54 D(17,19,22,26) -179.9495 -DE/DX = 0.0 ! + ! D55 D(23,19,22,24) -179.9074 -DE/DX = 0.0 ! + ! D56 D(23,19,22,26) 0.2692 -DE/DX = 0.0 ! + ! D57 D(18,20,24,22) -0.2466 -DE/DX = 0.0 ! + ! D58 D(18,20,24,27) 179.6471 -DE/DX = 0.0 ! + ! D59 D(25,20,24,22) 179.9903 -DE/DX = 0.0 ! + ! D60 D(25,20,24,27) -0.116 -DE/DX = 0.0 ! + ! D61 D(19,22,24,20) 0.1456 -DE/DX = 0.0 ! + ! D62 D(19,22,24,27) -179.7482 -DE/DX = 0.0 ! + ! D63 D(26,22,24,20) 179.9681 -DE/DX = 0.0 ! + ! D64 D(26,22,24,27) 0.0743 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.060844 -1.860361 -1.302837 + 2 6 0 0.606554 -0.909722 -0.671989 + 3 6 0 -0.604126 0.507286 -0.359939 + 4 6 0 -1.989937 0.164392 -0.050869 + 5 6 0 -3.019872 1.074970 -0.353237 + 6 6 0 -2.313634 -1.058355 0.557294 + 7 6 0 -4.342573 0.762997 -0.053890 + 8 1 0 -2.769824 2.018753 -0.826725 + 9 6 0 -3.642655 -1.361850 0.854509 + 10 1 0 -1.525108 -1.758362 0.803331 + 11 6 0 -4.660802 -0.457565 0.549607 + 12 1 0 -5.127577 1.471890 -0.297337 + 13 1 0 -3.879505 -2.307617 1.331432 + 14 1 0 -5.693409 -0.699384 0.779580 + 15 7 0 -0.113315 1.639327 -0.502020 + 16 8 0 0.802181 2.408204 -0.739328 + 17 6 0 1.919503 -0.530043 -0.149311 + 18 6 0 2.071686 0.221949 1.024525 + 19 6 0 3.066168 -0.963702 -0.837962 + 20 6 0 3.345137 0.528060 1.502718 + 21 1 0 1.193409 0.559215 1.563458 + 22 6 0 4.335023 -0.653368 -0.357058 + 23 1 0 2.942619 -1.545151 -1.745207 + 24 6 0 4.479448 0.095202 0.814611 + 25 1 0 3.449060 1.109482 2.413134 + 26 1 0 5.212214 -0.993396 -0.898445 + 27 1 0 5.469218 0.340099 1.186494 + 28 1 0 -0.792798 -2.273339 -1.802988 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.264707 0.000000 + 3 C 2.633817 1.889718 0.000000 + 4 C 3.142094 2.877721 1.460676 0.000000 + 5 C 4.359899 4.146272 2.481560 1.407602 0.000000 + 6 C 3.121130 3.171865 2.492984 1.403479 2.424647 + 7 C 5.275601 5.260599 3.759660 2.427598 1.391572 + 8 H 4.825649 4.472118 2.681915 2.156115 1.085100 + 9 C 4.314923 4.537663 3.768449 2.424994 2.790089 + 10 H 2.638483 2.727773 2.708240 2.154694 3.405838 + 11 C 5.262445 5.426028 4.267884 2.807298 2.420008 + 12 H 6.247771 6.220346 4.625580 3.408091 2.145482 + 13 H 4.760858 5.108085 4.638159 3.404710 3.875431 + 14 H 6.228624 6.468448 5.353070 3.892487 3.402852 + 15 N 3.594364 2.654195 1.242014 2.429132 2.964576 + 16 O 4.368955 3.324370 2.394812 3.647546 4.066284 + 17 C 2.560270 1.463279 2.736626 3.971858 5.197603 + 18 C 3.714312 2.511065 3.026240 4.201972 5.343205 + 19 C 3.170501 2.465798 3.982884 5.239877 6.436694 + 20 C 4.935815 3.781058 4.366532 5.568564 6.652595 + 21 H 3.918252 2.738503 2.633113 3.591049 4.657409 + 22 C 4.540918 3.750517 5.073689 6.384952 7.555240 + 23 H 2.932520 2.648163 4.325606 5.488482 6.659873 + 24 C 5.275592 4.268391 5.233747 6.527388 7.652687 + 25 H 5.840240 4.655642 4.947817 6.045428 7.035700 + 26 H 5.239443 4.611983 6.030907 7.343694 8.505447 + 27 H 6.347385 5.353645 6.269363 7.563130 8.658837 + 28 H 1.072105 2.257609 3.138449 3.231964 4.274670 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.794184 0.000000 + 8 H 3.404734 2.155861 0.000000 + 9 C 1.395256 2.414549 3.875158 0.000000 + 10 H 1.082736 3.876878 4.298022 2.154958 0.000000 + 11 C 2.422851 1.398302 3.406205 1.395464 3.404265 + 12 H 3.879538 1.085370 2.477561 3.400269 4.962236 + 13 H 2.147532 3.400326 4.960495 1.085371 2.474622 + 14 H 3.406046 2.158237 4.303002 2.156401 4.300782 + 15 N 3.638824 4.342280 2.703042 4.827366 3.904022 + 16 O 4.838033 5.444725 3.594236 6.042366 5.015610 + 17 C 4.324102 6.394893 5.380060 5.712894 3.779106 + 18 C 4.592224 6.526748 5.485969 5.932202 4.111872 + 19 C 5.558594 7.647595 6.553928 6.930460 4.940156 + 20 C 5.952498 7.847236 6.711275 7.267817 5.425510 + 21 H 3.991021 5.771000 4.852880 5.251724 3.652300 + 22 C 6.723444 8.797652 7.605240 8.100197 6.075250 + 23 H 5.759052 7.827013 6.795368 7.082228 5.147922 + 24 C 6.895134 8.889786 7.677629 8.251857 6.284149 + 25 H 6.430575 8.180208 7.070925 7.670020 5.963082 + 26 H 7.665624 9.751520 8.531771 9.034229 6.990903 + 27 H 7.932487 9.898921 8.645967 9.275401 7.312384 + 28 H 3.059421 4.987944 4.825326 4.001848 2.755790 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.158238 0.000000 + 13 H 2.155079 4.300610 0.000000 + 14 H 1.085191 2.488845 2.486202 0.000000 + 15 N 5.116885 5.021230 5.755354 6.184619 0.000000 + 16 O 6.302235 6.019474 6.960258 7.359135 1.218860 + 17 C 6.617716 7.327414 6.243466 7.671241 2.993814 + 18 C 6.783339 7.425569 6.473761 7.823398 3.018863 + 19 C 7.866866 8.565153 7.399645 8.911593 4.122831 + 20 C 8.122495 8.713088 7.763108 9.150128 4.149070 + 21 H 6.027730 6.652098 5.831554 7.044629 2.672147 + 22 C 9.043520 9.698510 8.547866 10.092745 5.006514 + 23 H 8.016298 8.736529 7.522529 9.037193 4.585319 + 24 C 9.160783 9.768656 8.712792 10.203901 5.021087 + 25 H 8.467480 9.002038 8.158095 9.461777 4.633505 + 26 H 9.993018 10.646607 9.452983 11.037881 5.953960 + 27 H 10.181316 10.759869 9.717512 11.218304 5.975262 + 28 H 4.877827 5.923178 4.399264 5.758730 4.178896 + 16 17 18 19 20 + 16 O 0.000000 + 17 C 3.198410 0.000000 + 18 C 3.082618 1.402334 0.000000 + 19 C 4.062649 1.406108 2.421491 0.000000 + 20 C 3.876640 2.425121 1.394291 2.789616 0.000000 + 21 H 2.979034 2.155753 1.084236 3.404896 2.152810 + 22 C 4.690451 2.427572 2.792426 1.391966 2.415453 + 23 H 4.606765 2.150371 3.398908 1.084638 3.874176 + 24 C 4.613784 2.805957 2.420216 2.418602 1.395535 + 25 H 4.316325 3.404953 2.147815 3.874831 1.085223 + 26 H 5.571767 3.408495 3.877859 2.147103 3.400940 + 27 H 5.455922 3.891272 3.403442 3.401907 2.155701 + 28 H 5.058871 3.623577 4.735669 4.187845 5.991497 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.876658 0.000000 + 23 H 4.293641 2.158940 0.000000 + 24 C 3.402078 1.397864 3.406650 0.000000 + 25 H 2.472388 3.400961 4.959370 2.155397 0.000000 + 26 H 4.962092 1.085441 2.484451 2.157905 4.300856 + 27 H 4.297983 2.157760 4.304967 1.085319 2.485485 + 28 H 4.827146 5.568624 3.806172 6.344950 6.871137 + 26 27 28 + 26 H 0.000000 + 27 H 2.488219 0.000000 + 28 H 6.206176 7.414844 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.060141 -1.865727 -1.296115 + 2 6 0 0.606343 -0.912758 -0.669222 + 3 6 0 -0.603811 0.505839 -0.362395 + 4 6 0 -1.989622 0.164589 -0.051510 + 5 6 0 -3.019385 1.074269 -0.357147 + 6 6 0 -2.313482 -1.055640 0.561604 + 7 6 0 -4.342080 0.763883 -0.056129 + 8 1 0 -2.769212 2.016092 -0.834457 + 9 6 0 -3.642495 -1.357555 0.860458 + 10 1 0 -1.525084 -1.754901 0.810155 + 11 6 0 -4.660473 -0.454181 0.552309 + 12 1 0 -5.126953 1.472040 -0.302127 + 13 1 0 -3.879470 -2.301352 1.341206 + 14 1 0 -5.693076 -0.694777 0.783579 + 15 7 0 -0.112709 1.637161 -0.509125 + 16 8 0 0.802938 2.404817 -0.749782 + 17 6 0 1.919579 -0.531402 -0.148486 + 18 6 0 2.072375 0.225193 1.022307 + 19 6 0 3.065886 -0.968133 -0.835790 + 20 6 0 3.346074 0.532816 1.498863 + 21 1 0 1.194376 0.564857 1.560189 + 22 6 0 4.334993 -0.656274 -0.356540 + 23 1 0 2.941863 -1.553137 -1.740682 + 24 6 0 4.480029 0.096892 0.812104 + 25 1 0 3.450472 1.117812 2.406932 + 26 1 0 5.211903 -0.998709 -0.896864 + 27 1 0 5.469995 0.342965 1.182687 + 28 1 0 -0.793790 -2.280430 -1.794343 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1770187 0.2531562 0.2346129 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.77460 -14.99093 -10.70362 -10.66555 -10.66435 + Alpha occ. eigenvalues -- -10.64966 -10.64481 -10.64349 -10.64166 -10.64126 + Alpha occ. eigenvalues -- -10.64012 -10.63981 -10.63131 -10.63120 -10.63045 + Alpha occ. eigenvalues -- -10.62834 -10.62797 -1.27939 -1.02300 -0.98475 + Alpha occ. eigenvalues -- -0.97789 -0.90673 -0.87651 -0.86906 -0.85820 + Alpha occ. eigenvalues -- -0.83832 -0.73027 -0.71438 -0.71056 -0.69840 + Alpha occ. eigenvalues -- -0.64154 -0.63298 -0.60173 -0.58799 -0.56722 + Alpha occ. eigenvalues -- -0.56360 -0.54735 -0.53898 -0.52564 -0.52388 + Alpha occ. eigenvalues -- -0.51135 -0.50181 -0.49722 -0.48959 -0.44788 + Alpha occ. eigenvalues -- -0.43766 -0.42979 -0.42351 -0.41953 -0.41116 + Alpha occ. eigenvalues -- -0.39715 -0.35486 -0.33665 -0.29987 -0.28611 + Alpha occ. eigenvalues -- -0.27462 -0.26235 -0.23828 + Alpha virt. eigenvalues -- -0.04291 0.01433 0.02619 0.04752 0.05942 + Alpha virt. eigenvalues -- 0.10657 0.13880 0.14926 0.15556 0.16786 + Alpha virt. eigenvalues -- 0.19359 0.20164 0.21301 0.21434 0.22237 + Alpha virt. eigenvalues -- 0.23556 0.23795 0.24466 0.24779 0.25212 + Alpha virt. eigenvalues -- 0.26941 0.28592 0.34020 0.34813 0.35908 + Alpha virt. eigenvalues -- 0.36785 0.37369 0.38175 0.39660 0.41089 + Alpha virt. eigenvalues -- 0.42659 0.43605 0.46888 0.50128 0.52499 + Alpha virt. eigenvalues -- 0.56570 0.60124 0.60417 0.60592 0.61682 + Alpha virt. eigenvalues -- 0.62168 0.63406 0.63499 0.63675 0.65431 + Alpha virt. eigenvalues -- 0.65741 0.66560 0.67316 0.67653 0.67749 + Alpha virt. eigenvalues -- 0.68424 0.68999 0.69406 0.69590 0.69975 + Alpha virt. eigenvalues -- 0.70308 0.70803 0.71963 0.72760 0.74020 + Alpha virt. eigenvalues -- 0.74806 0.75652 0.76600 0.77135 0.78904 + Alpha virt. eigenvalues -- 0.80725 0.83541 0.84755 0.88370 0.90005 + Alpha virt. eigenvalues -- 0.90805 0.92474 0.93799 0.94027 0.94248 + Alpha virt. eigenvalues -- 0.94891 0.95093 0.95808 0.96226 0.97922 + Alpha virt. eigenvalues -- 0.99210 1.00797 1.01873 1.03158 1.03375 + Alpha virt. eigenvalues -- 1.03866 1.04725 1.05659 1.07664 1.08639 + Alpha virt. eigenvalues -- 1.10033 1.11258 1.13047 1.13819 1.15846 + Alpha virt. eigenvalues -- 1.17174 1.19214 1.19596 1.21954 1.23121 + Alpha virt. eigenvalues -- 1.24217 1.25270 1.26938 1.28227 1.29067 + Alpha virt. eigenvalues -- 1.33233 1.33994 1.35976 1.38623 1.39991 + Alpha virt. eigenvalues -- 1.43222 1.45260 1.49446 1.52862 1.53675 + Alpha virt. eigenvalues -- 1.54160 1.55332 1.56704 1.57460 1.58605 + Alpha virt. eigenvalues -- 1.59304 1.59995 1.60436 1.60939 1.61738 + Alpha virt. eigenvalues -- 1.62565 1.69297 1.70302 1.70920 1.74390 + Alpha virt. eigenvalues -- 1.77273 1.83454 1.84768 1.88448 1.90968 + Alpha virt. eigenvalues -- 1.91376 1.93021 1.93864 1.95341 1.98539 + Alpha virt. eigenvalues -- 1.99152 2.00178 2.01290 2.02939 2.04104 + Alpha virt. eigenvalues -- 2.05753 2.06988 2.10222 2.11531 2.12591 + Alpha virt. eigenvalues -- 2.15538 2.16189 2.17748 2.18554 2.21307 + Alpha virt. eigenvalues -- 2.24696 2.25997 2.26737 2.26763 2.28012 + Alpha virt. eigenvalues -- 2.28386 2.29872 2.34549 2.36179 2.37186 + Alpha virt. eigenvalues -- 2.38910 2.42087 2.43039 2.43399 2.44263 + Alpha virt. eigenvalues -- 2.46128 2.48973 2.52611 2.56282 2.61631 + Alpha virt. eigenvalues -- 2.65872 2.69848 2.71813 2.72817 2.73126 + Alpha virt. eigenvalues -- 2.77618 2.78158 2.79745 2.81871 2.87257 + Alpha virt. eigenvalues -- 2.87994 2.88115 2.88451 2.89401 2.89913 + Alpha virt. eigenvalues -- 2.91828 2.96549 2.99726 3.04659 3.07914 + Alpha virt. eigenvalues -- 3.12840 3.18291 3.29381 3.32722 3.44757 + Alpha virt. eigenvalues -- 3.56218 3.58197 3.96699 4.24028 4.25606 + Alpha virt. eigenvalues -- 4.26267 4.27607 4.28111 4.29361 4.31864 + Alpha virt. eigenvalues -- 4.34174 4.42752 4.44947 4.49402 4.52138 + Alpha virt. eigenvalues -- 4.60092 4.62857 4.87574 4.89955 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.203113 0.864392 -0.051806 -0.020527 0.000837 -0.001348 + 2 C 0.864392 4.860139 0.064294 -0.041116 0.001856 -0.005439 + 3 C -0.051806 0.064294 5.214738 0.360382 -0.044940 -0.045884 + 4 C -0.020527 -0.041116 0.360382 4.751314 0.552544 0.548228 + 5 C 0.000837 0.001856 -0.044940 0.552544 4.931418 -0.054860 + 6 C -0.001348 -0.005439 -0.045884 0.548228 -0.054860 4.960545 + 7 C 0.000046 0.000003 0.006396 -0.031676 0.530803 -0.037138 + 8 H 0.000023 0.000078 -0.006707 -0.037784 0.370342 0.004434 + 9 C 0.000073 0.000323 0.004215 -0.030072 -0.036586 0.532881 + 10 H 0.005348 0.005432 -0.004623 -0.035391 0.003946 0.363789 + 11 C -0.000026 -0.000005 0.000365 -0.028618 -0.044543 -0.044659 + 12 H 0.000000 0.000000 -0.000160 0.002789 -0.032918 0.000545 + 13 H 0.000003 -0.000001 -0.000139 0.002682 0.000579 -0.034423 + 14 H 0.000000 0.000000 0.000005 0.000383 0.003640 0.003722 + 15 N -0.001501 -0.030043 0.456580 -0.061099 -0.010131 0.003063 + 16 O 0.000600 0.001942 -0.100599 0.002712 -0.000142 -0.000019 + 17 C -0.055595 0.358554 -0.033505 0.002112 -0.000043 0.000170 + 18 C 0.004562 -0.050362 -0.007423 -0.000060 0.000013 0.000034 + 19 C -0.010464 -0.042561 0.003841 -0.000010 -0.000001 0.000002 + 20 C -0.000139 0.004186 0.000543 -0.000003 0.000000 0.000000 + 21 H 0.000049 -0.006410 0.007879 -0.000305 -0.000001 0.000141 + 22 C 0.000433 0.005883 -0.000039 0.000001 0.000000 0.000000 + 23 H 0.006467 -0.003943 0.000247 0.000004 0.000000 0.000000 + 24 C 0.000019 0.000410 -0.000008 0.000000 0.000000 0.000000 + 25 H 0.000001 -0.000143 0.000007 0.000000 0.000000 0.000000 + 26 H -0.000010 -0.000164 0.000000 0.000000 0.000000 0.000000 + 27 H 0.000000 0.000005 0.000000 0.000000 0.000000 0.000000 + 28 H 0.351230 -0.024662 -0.002773 0.000970 0.000040 0.002250 + 7 8 9 10 11 12 + 1 C 0.000046 0.000023 0.000073 0.005348 -0.000026 0.000000 + 2 C 0.000003 0.000078 0.000323 0.005432 -0.000005 0.000000 + 3 C 0.006396 -0.006707 0.004215 -0.004623 0.000365 -0.000160 + 4 C -0.031676 -0.037784 -0.030072 -0.035391 -0.028618 0.002789 + 5 C 0.530803 0.370342 -0.036586 0.003946 -0.044543 -0.032918 + 6 C -0.037138 0.004434 0.532881 0.363789 -0.044659 0.000545 + 7 C 4.877764 -0.035178 -0.035593 0.000128 0.552693 0.369919 + 8 H -0.035178 0.516983 0.000194 -0.000128 0.003476 -0.003549 + 9 C -0.035593 0.000194 4.868541 -0.033474 0.558192 0.003508 + 10 H 0.000128 -0.000128 -0.033474 0.505237 0.003478 0.000012 + 11 C 0.552693 0.003476 0.558192 0.003478 4.853308 -0.036184 + 12 H 0.369919 -0.003549 0.003508 0.000012 -0.036184 0.528416 + 13 H 0.003516 0.000013 0.371388 -0.003446 -0.036329 -0.000145 + 14 H -0.036674 -0.000128 -0.036666 -0.000125 0.371900 -0.003472 + 15 N 0.000668 0.004022 -0.000105 0.000042 -0.000001 -0.000007 + 16 O -0.000004 -0.000119 0.000000 -0.000002 0.000000 0.000000 + 17 C 0.000001 0.000002 -0.000004 -0.000346 0.000000 0.000000 + 18 C 0.000000 0.000001 0.000000 -0.000013 0.000000 0.000000 + 19 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 + 20 C 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 + 21 H -0.000001 0.000000 0.000004 0.000063 0.000000 0.000000 + 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 28 H -0.000002 0.000003 0.000082 -0.000717 -0.000014 0.000000 + 13 14 15 16 17 18 + 1 C 0.000003 0.000000 -0.001501 0.000600 -0.055595 0.004562 + 2 C -0.000001 0.000000 -0.030043 0.001942 0.358554 -0.050362 + 3 C -0.000139 0.000005 0.456580 -0.100599 -0.033505 -0.007423 + 4 C 0.002682 0.000383 -0.061099 0.002712 0.002112 -0.000060 + 5 C 0.000579 0.003640 -0.010131 -0.000142 -0.000043 0.000013 + 6 C -0.034423 0.003722 0.003063 -0.000019 0.000170 0.000034 + 7 C 0.003516 -0.036674 0.000668 -0.000004 0.000001 0.000000 + 8 H 0.000013 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0.000000 0.000000 -0.000007 0.000001 -0.029105 -0.043349 + 25 H 0.000000 0.000000 0.000003 -0.000012 0.002553 -0.033982 + 26 H 0.000000 0.000000 0.000000 0.000000 0.002943 0.000546 + 27 H 0.000000 0.000000 0.000000 0.000000 0.000432 0.003758 + 28 H 0.000006 0.000000 -0.000101 0.000006 0.001716 -0.000053 + 19 20 21 22 23 24 + 1 C -0.010464 -0.000139 0.000049 0.000433 0.006467 0.000019 + 2 C -0.042561 0.004186 -0.006410 0.005883 -0.003943 0.000410 + 3 C 0.003841 0.000543 0.007879 -0.000039 0.000247 -0.000008 + 4 C -0.000010 -0.000003 -0.000305 0.000001 0.000004 0.000000 + 5 C -0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 + 6 C 0.000002 0.000000 0.000141 0.000000 0.000000 0.000000 + 7 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 C 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 + 10 H 0.000001 0.000004 0.000063 0.000000 0.000000 0.000000 + 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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-0.000129 0.371200 + 28 H 0.000045 0.000001 -0.000004 0.000000 -0.000122 0.000000 + 25 26 27 28 + 1 C 0.000001 -0.000010 0.000000 0.351230 + 2 C -0.000143 -0.000164 0.000005 -0.024662 + 3 C 0.000007 0.000000 0.000000 -0.002773 + 4 C 0.000000 0.000000 0.000000 0.000970 + 5 C 0.000000 0.000000 0.000000 0.000040 + 6 C 0.000000 0.000000 0.000000 0.002250 + 7 C 0.000000 0.000000 0.000000 -0.000002 + 8 H 0.000000 0.000000 0.000000 0.000003 + 9 C 0.000000 0.000000 0.000000 0.000082 + 10 H 0.000000 0.000000 0.000000 -0.000717 + 11 C 0.000000 0.000000 0.000000 -0.000014 + 12 H 0.000000 0.000000 0.000000 0.000000 + 13 H 0.000000 0.000000 0.000000 0.000006 + 14 H 0.000000 0.000000 0.000000 0.000000 + 15 N 0.000003 0.000000 0.000000 -0.000101 + 16 O -0.000012 0.000000 0.000000 0.000006 + 17 C 0.002553 0.002943 0.000432 0.001716 + 18 C -0.033982 0.000546 0.003758 -0.000053 + 19 C 0.000634 -0.033487 0.003550 0.000045 + 20 C 0.370757 0.003519 -0.036561 0.000001 + 21 H -0.003541 0.000013 -0.000136 -0.000004 + 22 C 0.003459 0.369398 -0.037379 0.000000 + 23 H 0.000013 -0.003804 -0.000129 -0.000122 + 24 C -0.036554 -0.036973 0.371200 0.000000 + 25 H 0.534199 -0.000148 -0.003555 0.000000 + 26 H -0.000148 0.536664 -0.003576 0.000000 + 27 H -0.003555 -0.003576 0.537448 0.000000 + 28 H 0.000000 0.000000 0.000000 0.445902 + Mulliken atomic charges: + 1 + 1 C -0.295781 + 2 C 0.037352 + 3 C 0.179114 + 4 C 0.062542 + 5 C -0.171852 + 6 C -0.196035 + 7 C -0.165672 + 8 H 0.184022 + 9 C -0.166901 + 10 H 0.190785 + 11 C -0.153034 + 12 H 0.171246 + 13 H 0.169306 + 14 H 0.169077 + 15 N 0.097217 + 16 O -0.451448 + 17 C 0.073978 + 18 C -0.165261 + 19 C -0.163604 + 20 C -0.161940 + 21 H 0.178126 + 22 C -0.165795 + 23 H 0.173465 + 24 C -0.151435 + 25 H 0.166307 + 26 H 0.165079 + 27 H 0.164943 + 28 H 0.226198 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.069584 + 2 C 0.037352 + 3 C 0.179114 + 4 C 0.062542 + 5 C 0.012170 + 6 C -0.005250 + 7 C 0.005574 + 9 C 0.002405 + 11 C 0.016043 + 15 N 0.097217 + 16 O -0.451448 + 17 C 0.073978 + 18 C 0.012865 + 19 C 0.009861 + 20 C 0.004367 + 22 C -0.000716 + 24 C 0.013509 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 4663.6780 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -2.0824 Y= -2.1987 Z= 0.6791 Tot= 3.1035 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -78.2964 YY= -100.4133 ZZ= -95.4765 + XY= -1.3892 XZ= 1.7955 YZ= 3.7200 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 13.0990 YY= -9.0179 ZZ= -4.0811 + XY= -1.3892 XZ= 1.7955 YZ= 3.7200 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -4.5810 YYY= -3.2290 ZZZ= -2.6541 XYY= -26.5349 + XXY= 3.3065 XXZ= 7.8323 XZZ= 10.1785 YZZ= 1.0083 + YYZ= 0.5436 XYZ= 21.2741 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4414.5792 YYYY= -869.6401 ZZZZ= -470.9646 XXXY= -9.9779 + XXXZ= -29.0346 YYYX= 8.3539 YYYZ= 0.7456 ZZZX= 16.7224 + ZZZY= 11.8863 XXYY= -968.3845 XXZZ= -928.6096 YYZZ= -202.9898 + XXYZ= 4.1005 YYXZ= 2.0732 ZZXY= 20.9858 + N-N= 1.039818362453D+03 E-N=-3.722092711550D+03 KE= 7.015756590833D+02 + 1\1\GINC-OC7\FTS\RB2PLYPD-FC\6-31G(d)\C15H11N1O1\HABERHAUER\21-Mar-201 + 5\0\\# opt=(calcfc,ts) 6-31g(d) rb2plypd=fc freq\\xxx\\0,1\C,0.0608444 + 829,-1.8603608302,-1.3028369148\C,0.6065542096,-0.9097221196,-0.671988 + 695\C,-0.6041259884,0.5072857104,-0.3599393017\C,-1.9899372311,0.16439 + 17793,-0.050869204\C,-3.0198721516,1.0749695397,-0.3532370788\C,-2.313 + 6341996,-1.0583552393,0.5572941999\C,-4.3425731725,0.7629968754,-0.053 + 8899593\H,-2.7698242414,2.0187525272,-0.826725171\C,-3.6426545636,-1.3 + 618495025,0.8545091438\H,-1.5251084834,-1.7583619461,0.8033311746\C,-4 + .6608020509,-0.4575647192,0.5496073109\H,-5.1275770791,1.4718903976,-0 + .2973372476\H,-3.8795051866,-2.3076168474,1.3314319268\H,-5.6934085526 + ,-0.6993840102,0.7795801471\N,-0.1133153715,1.6393270557,-0.502019659\ + O,0.8021808649,2.4082039909,-0.7393279955\C,1.9195033586,-0.5300426585 + ,-0.1493106269\C,2.0716864353,0.2219488929,1.0245245789\C,3.0661678977 + ,-0.963702196,-0.8379615084\C,3.3451367141,0.5280598716,1.5027181261\H + ,1.1934091379,0.5592151016,1.5634579951\C,4.3350233484,-0.6533679644,- + 0.3570578475\H,2.9426193939,-1.5451505691,-1.7452068288\C,4.479448046, + 0.0952015843,0.8146114639\H,3.4490597987,1.1094818873,2.4131337743\H,5 + .2122138451,-0.993395785,-0.8984454595\H,5.4692181755,0.3400986231,1.1 + 864944896\H,-0.7927984364,-2.2733394495,-1.8029878332\\Version=EM64L-G + 09RevA.02\State=1-A\HF=-706.4675881\MP2=-707.2587999\RMSD=5.426e-09\RM + SF=1.701e-06\Dipole=-0.6361865,-0.5966482,0.2315177\PG=C01 [X(C15H11N1 + O1)]\\@ + + + IF YOU'RE NOT PART OF THE SOLUTION, + THEN YOU'RE PART OF THE PRECIPITATE. + Job cpu time: 2 days 18 hours 36 minutes 8.1 seconds. + File lengths (MBytes): RWF= 37896 Int= 0 D2E= 0 Chk= 8 Scr= 1 + Normal termination of Gaussian 09 at Sat Mar 21 07:09:02 2015. + Link1: Proceeding to internal job step number 2. + ---------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB2PLYPD(FC)/6-31G(d) + Freq + ---------------------------------------------------------------------- + 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; + 2/9=110,12=2,40=1/2; + 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,74=-49,116=1/1,2,3; + 4/5=101/1; + 5/5=2,98=1/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/5=1,10=4,18=20,30=1/3; + 99//99; + --- + xxx + --- + Redundant internal coordinates taken from checkpoint file: + /scratch/g09/Gau-21428.chk + Charge = 0 Multiplicity = 1 + C,0,0.0608444829,-1.8603608302,-1.3028369148 + C,0,0.6065542096,-0.9097221196,-0.671988695 + C,0,-0.6041259884,0.5072857104,-0.3599393017 + C,0,-1.9899372311,0.1643917793,-0.050869204 + C,0,-3.0198721516,1.0749695397,-0.3532370788 + C,0,-2.3136341996,-1.0583552393,0.5572941999 + C,0,-4.3425731725,0.7629968754,-0.0538899593 + H,0,-2.7698242414,2.0187525272,-0.826725171 + C,0,-3.6426545636,-1.3618495025,0.8545091438 + H,0,-1.5251084834,-1.7583619461,0.8033311746 + C,0,-4.6608020509,-0.4575647192,0.5496073109 + H,0,-5.1275770791,1.4718903976,-0.2973372476 + H,0,-3.8795051866,-2.3076168474,1.3314319268 + H,0,-5.6934085526,-0.6993840102,0.7795801471 + N,0,-0.1133153715,1.6393270557,-0.502019659 + O,0,0.8021808649,2.4082039909,-0.7393279955 + C,0,1.9195033586,-0.5300426585,-0.1493106269 + C,0,2.0716864353,0.2219488929,1.0245245789 + C,0,3.0661678977,-0.963702196,-0.8379615084 + C,0,3.3451367141,0.5280598716,1.5027181261 + H,0,1.1934091379,0.5592151016,1.5634579951 + C,0,4.3350233484,-0.6533679644,-0.3570578475 + H,0,2.9426193939,-1.5451505691,-1.7452068288 + C,0,4.479448046,0.0952015843,0.8146114639 + H,0,3.4490597987,1.1094818873,2.4131337743 + H,0,5.2122138451,-0.993395785,-0.8984454595 + H,0,5.4692181755,0.3400986231,1.1864944896 + H,0,-0.7927984364,-2.2733394495,-1.8029878332 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.2647 calculate D2E/DX2 analytically ! + ! R2 R(1,28) 1.0721 calculate D2E/DX2 analytically ! + ! R3 R(2,3) 1.8897 calculate D2E/DX2 analytically ! + ! R4 R(2,17) 1.4633 calculate D2E/DX2 analytically ! + ! R5 R(3,4) 1.4607 calculate D2E/DX2 analytically ! + ! R6 R(3,15) 1.242 calculate D2E/DX2 analytically ! + ! R7 R(4,5) 1.4076 calculate D2E/DX2 analytically ! + ! R8 R(4,6) 1.4035 calculate D2E/DX2 analytically ! + ! R9 R(5,7) 1.3916 calculate D2E/DX2 analytically ! + ! R10 R(5,8) 1.0851 calculate D2E/DX2 analytically ! + ! R11 R(6,9) 1.3953 calculate D2E/DX2 analytically ! + ! R12 R(6,10) 1.0827 calculate D2E/DX2 analytically ! + ! R13 R(7,11) 1.3983 calculate D2E/DX2 analytically ! + ! R14 R(7,12) 1.0854 calculate D2E/DX2 analytically ! + ! R15 R(9,11) 1.3955 calculate D2E/DX2 analytically ! + ! R16 R(9,13) 1.0854 calculate D2E/DX2 analytically ! + ! R17 R(11,14) 1.0852 calculate D2E/DX2 analytically ! + ! R18 R(15,16) 1.2189 calculate D2E/DX2 analytically ! + ! R19 R(17,18) 1.4023 calculate D2E/DX2 analytically ! + ! R20 R(17,19) 1.4061 calculate D2E/DX2 analytically ! + ! R21 R(18,20) 1.3943 calculate D2E/DX2 analytically ! + ! R22 R(18,21) 1.0842 calculate D2E/DX2 analytically ! + ! R23 R(19,22) 1.392 calculate D2E/DX2 analytically ! + ! R24 R(19,23) 1.0846 calculate D2E/DX2 analytically ! + ! R25 R(20,24) 1.3955 calculate D2E/DX2 analytically ! + ! R26 R(20,25) 1.0852 calculate D2E/DX2 analytically ! + ! R27 R(22,24) 1.3979 calculate D2E/DX2 analytically ! + ! R28 R(22,26) 1.0854 calculate D2E/DX2 analytically ! + ! R29 R(24,27) 1.0853 calculate D2E/DX2 analytically ! + ! A1 A(2,1,28) 149.9757 calculate D2E/DX2 analytically ! + ! A2 A(1,2,3) 111.6888 calculate D2E/DX2 analytically ! + ! A3 A(1,2,17) 139.497 calculate D2E/DX2 analytically ! + ! A4 A(3,2,17) 108.7415 calculate D2E/DX2 analytically ! + ! A5 A(2,3,4) 117.8231 calculate D2E/DX2 analytically ! + ! A6 A(2,3,15) 114.2923 calculate D2E/DX2 analytically ! + ! A7 A(4,3,15) 127.8132 calculate D2E/DX2 analytically ! + ! A8 A(3,4,5) 119.7938 calculate D2E/DX2 analytically ! + ! A9 A(3,4,6) 120.9993 calculate D2E/DX2 analytically ! + ! A10 A(5,4,6) 119.2041 calculate D2E/DX2 analytically ! + ! A11 A(4,5,7) 120.2813 calculate D2E/DX2 analytically ! + ! A12 A(4,5,8) 119.1945 calculate D2E/DX2 analytically ! + ! A13 A(7,5,8) 120.5234 calculate D2E/DX2 analytically ! + ! A14 A(4,6,9) 120.0996 calculate D2E/DX2 analytically ! + ! A15 A(4,6,10) 119.5881 calculate D2E/DX2 analytically ! + ! A16 A(9,6,10) 120.3091 calculate D2E/DX2 analytically ! + ! A17 A(5,7,11) 120.3215 calculate D2E/DX2 analytically ! + ! A18 A(5,7,12) 119.5241 calculate D2E/DX2 analytically ! + ! A19 A(11,7,12) 120.1535 calculate D2E/DX2 analytically ! + ! A20 A(6,9,11) 120.4959 calculate D2E/DX2 analytically ! + ! A21 A(6,9,13) 119.4066 calculate D2E/DX2 analytically ! + ! A22 A(11,9,13) 120.0966 calculate D2E/DX2 analytically ! + ! A23 A(7,11,9) 119.5973 calculate D2E/DX2 analytically ! + ! A24 A(7,11,14) 120.1674 calculate D2E/DX2 analytically ! + ! A25 A(9,11,14) 120.2353 calculate D2E/DX2 analytically ! + ! A26 A(3,15,16) 153.3869 calculate D2E/DX2 analytically ! + ! A27 A(2,17,18) 122.3783 calculate D2E/DX2 analytically ! + ! A28 A(2,17,19) 118.4731 calculate D2E/DX2 analytically ! + ! A29 A(18,17,19) 119.1331 calculate D2E/DX2 analytically ! + ! A30 A(17,18,20) 120.2602 calculate D2E/DX2 analytically ! + ! A31 A(17,18,21) 119.6677 calculate D2E/DX2 analytically ! + ! A32 A(20,18,21) 120.0708 calculate D2E/DX2 analytically ! + ! A33 A(17,19,22) 120.3579 calculate D2E/DX2 analytically ! + ! A34 A(17,19,23) 118.8225 calculate D2E/DX2 analytically ! + ! A35 A(22,19,23) 120.8192 calculate D2E/DX2 analytically ! + ! A36 A(18,20,24) 120.3422 calculate D2E/DX2 analytically ! + ! A37 A(18,20,25) 119.5253 calculate D2E/DX2 analytically ! + ! A38 A(24,20,25) 120.1321 calculate D2E/DX2 analytically ! + ! A39 A(19,22,24) 120.2087 calculate D2E/DX2 analytically ! + ! A40 A(19,22,26) 119.6373 calculate D2E/DX2 analytically ! + ! A41 A(24,22,26) 120.1538 calculate D2E/DX2 analytically ! + ! A42 A(20,24,22) 119.697 calculate D2E/DX2 analytically ! + ! A43 A(20,24,27) 120.1533 calculate D2E/DX2 analytically ! + ! A44 A(22,24,27) 120.1497 calculate D2E/DX2 analytically ! + ! D1 D(28,1,2,3) 3.214 calculate D2E/DX2 analytically ! + ! D2 D(28,1,2,17) -173.1706 calculate D2E/DX2 analytically ! + ! D3 D(1,2,3,4) 37.4067 calculate D2E/DX2 analytically ! + ! D4 D(1,2,3,15) -139.7628 calculate D2E/DX2 analytically ! + ! D5 D(17,2,3,4) -145.0721 calculate D2E/DX2 analytically ! + ! D6 D(17,2,3,15) 37.7584 calculate D2E/DX2 analytically ! + ! D7 D(1,2,17,18) -147.0441 calculate D2E/DX2 analytically ! + ! D8 D(1,2,17,19) 31.5094 calculate D2E/DX2 analytically ! + ! D9 D(3,2,17,18) 36.5034 calculate D2E/DX2 analytically ! + ! D10 D(3,2,17,19) -144.9432 calculate D2E/DX2 analytically ! + ! D11 D(2,3,4,5) -153.4346 calculate D2E/DX2 analytically ! + ! D12 D(2,3,4,6) 27.1816 calculate D2E/DX2 analytically ! + ! D13 D(15,3,4,5) 23.2994 calculate D2E/DX2 analytically ! + ! D14 D(15,3,4,6) -156.0844 calculate D2E/DX2 analytically ! + ! D15 D(2,3,15,16) -1.5665 calculate D2E/DX2 analytically ! + ! D16 D(4,3,15,16) -178.3976 calculate D2E/DX2 analytically ! + ! D17 D(3,4,5,7) -179.5106 calculate D2E/DX2 analytically ! + ! D18 D(3,4,5,8) 0.8259 calculate D2E/DX2 analytically ! + ! D19 D(6,4,5,7) -0.1157 calculate D2E/DX2 analytically ! + ! D20 D(6,4,5,8) -179.7792 calculate D2E/DX2 analytically ! + ! D21 D(3,4,6,9) 179.4568 calculate D2E/DX2 analytically ! + ! D22 D(3,4,6,10) 0.1117 calculate D2E/DX2 analytically ! + ! D23 D(5,4,6,9) 0.0694 calculate D2E/DX2 analytically ! + ! D24 D(5,4,6,10) -179.2756 calculate D2E/DX2 analytically ! + ! D25 D(4,5,7,11) -0.0115 calculate D2E/DX2 analytically ! + ! D26 D(4,5,7,12) -179.6669 calculate D2E/DX2 analytically ! + ! D27 D(8,5,7,11) 179.6474 calculate D2E/DX2 analytically ! + ! D28 D(8,5,7,12) -0.008 calculate D2E/DX2 analytically ! + ! D29 D(4,6,9,11) 0.1046 calculate D2E/DX2 analytically ! + ! D30 D(4,6,9,13) -179.5573 calculate D2E/DX2 analytically ! + ! D31 D(10,6,9,11) 179.4449 calculate D2E/DX2 analytically ! + ! D32 D(10,6,9,13) -0.2171 calculate D2E/DX2 analytically ! + ! D33 D(5,7,11,9) 0.1852 calculate D2E/DX2 analytically ! + ! D34 D(5,7,11,14) -179.8392 calculate D2E/DX2 analytically ! + ! D35 D(12,7,11,9) 179.8384 calculate D2E/DX2 analytically ! + ! D36 D(12,7,11,14) -0.186 calculate D2E/DX2 analytically ! + ! D37 D(6,9,11,7) -0.232 calculate D2E/DX2 analytically ! + ! D38 D(6,9,11,14) 179.7925 calculate D2E/DX2 analytically ! + ! D39 D(13,9,11,7) 179.4276 calculate D2E/DX2 analytically ! + ! D40 D(13,9,11,14) -0.5479 calculate D2E/DX2 analytically ! + ! D41 D(2,17,18,20) 178.2399 calculate D2E/DX2 analytically ! + ! D42 D(2,17,18,21) -1.3416 calculate D2E/DX2 analytically ! + ! D43 D(19,17,18,20) -0.3043 calculate D2E/DX2 analytically ! + ! D44 D(19,17,18,21) -179.8858 calculate D2E/DX2 analytically ! + ! D45 D(2,17,19,22) -178.3974 calculate D2E/DX2 analytically ! + ! D46 D(2,17,19,23) 1.3881 calculate D2E/DX2 analytically ! + ! D47 D(18,17,19,22) 0.204 calculate D2E/DX2 analytically ! + ! D48 D(18,17,19,23) 179.9896 calculate D2E/DX2 analytically ! + ! D49 D(17,18,20,24) 0.3284 calculate D2E/DX2 analytically ! + ! D50 D(17,18,20,25) -179.9071 calculate D2E/DX2 analytically ! + ! D51 D(21,18,20,24) 179.9082 calculate D2E/DX2 analytically ! + ! D52 D(21,18,20,25) -0.3273 calculate D2E/DX2 analytically ! + ! D53 D(17,19,22,24) -0.1261 calculate D2E/DX2 analytically ! + ! D54 D(17,19,22,26) -179.9495 calculate D2E/DX2 analytically ! + ! D55 D(23,19,22,24) -179.9074 calculate D2E/DX2 analytically ! + ! D56 D(23,19,22,26) 0.2692 calculate D2E/DX2 analytically ! + ! D57 D(18,20,24,22) -0.2466 calculate D2E/DX2 analytically ! + ! D58 D(18,20,24,27) 179.6471 calculate D2E/DX2 analytically ! + ! D59 D(25,20,24,22) 179.9903 calculate D2E/DX2 analytically ! + ! D60 D(25,20,24,27) -0.116 calculate D2E/DX2 analytically ! + ! D61 D(19,22,24,20) 0.1456 calculate D2E/DX2 analytically ! + ! D62 D(19,22,24,27) -179.7482 calculate D2E/DX2 analytically ! + ! D63 D(26,22,24,20) 179.9681 calculate D2E/DX2 analytically ! + ! D64 D(26,22,24,27) 0.0743 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.060844 -1.860361 -1.302837 + 2 6 0 0.606554 -0.909722 -0.671989 + 3 6 0 -0.604126 0.507286 -0.359939 + 4 6 0 -1.989937 0.164392 -0.050869 + 5 6 0 -3.019872 1.074970 -0.353237 + 6 6 0 -2.313634 -1.058355 0.557294 + 7 6 0 -4.342573 0.762997 -0.053890 + 8 1 0 -2.769824 2.018753 -0.826725 + 9 6 0 -3.642655 -1.361850 0.854509 + 10 1 0 -1.525108 -1.758362 0.803331 + 11 6 0 -4.660802 -0.457565 0.549607 + 12 1 0 -5.127577 1.471890 -0.297337 + 13 1 0 -3.879505 -2.307617 1.331432 + 14 1 0 -5.693409 -0.699384 0.779580 + 15 7 0 -0.113315 1.639327 -0.502020 + 16 8 0 0.802181 2.408204 -0.739328 + 17 6 0 1.919503 -0.530043 -0.149311 + 18 6 0 2.071686 0.221949 1.024525 + 19 6 0 3.066168 -0.963702 -0.837962 + 20 6 0 3.345137 0.528060 1.502718 + 21 1 0 1.193409 0.559215 1.563458 + 22 6 0 4.335023 -0.653368 -0.357058 + 23 1 0 2.942619 -1.545151 -1.745207 + 24 6 0 4.479448 0.095202 0.814611 + 25 1 0 3.449060 1.109482 2.413134 + 26 1 0 5.212214 -0.993396 -0.898445 + 27 1 0 5.469218 0.340099 1.186494 + 28 1 0 -0.792798 -2.273339 -1.802988 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.264707 0.000000 + 3 C 2.633817 1.889718 0.000000 + 4 C 3.142094 2.877721 1.460676 0.000000 + 5 C 4.359899 4.146272 2.481560 1.407602 0.000000 + 6 C 3.121130 3.171865 2.492984 1.403479 2.424647 + 7 C 5.275601 5.260599 3.759660 2.427598 1.391572 + 8 H 4.825649 4.472118 2.681915 2.156115 1.085100 + 9 C 4.314923 4.537663 3.768449 2.424994 2.790089 + 10 H 2.638483 2.727773 2.708240 2.154694 3.405838 + 11 C 5.262445 5.426028 4.267884 2.807298 2.420008 + 12 H 6.247771 6.220346 4.625580 3.408091 2.145482 + 13 H 4.760858 5.108085 4.638159 3.404710 3.875431 + 14 H 6.228624 6.468448 5.353070 3.892487 3.402852 + 15 N 3.594364 2.654195 1.242014 2.429132 2.964576 + 16 O 4.368955 3.324370 2.394812 3.647546 4.066284 + 17 C 2.560270 1.463279 2.736626 3.971858 5.197603 + 18 C 3.714312 2.511065 3.026240 4.201972 5.343205 + 19 C 3.170501 2.465798 3.982884 5.239877 6.436694 + 20 C 4.935815 3.781058 4.366532 5.568564 6.652595 + 21 H 3.918252 2.738503 2.633113 3.591049 4.657409 + 22 C 4.540918 3.750517 5.073689 6.384952 7.555240 + 23 H 2.932520 2.648163 4.325606 5.488482 6.659873 + 24 C 5.275592 4.268391 5.233747 6.527388 7.652687 + 25 H 5.840240 4.655642 4.947817 6.045428 7.035700 + 26 H 5.239443 4.611983 6.030907 7.343694 8.505447 + 27 H 6.347385 5.353645 6.269363 7.563130 8.658837 + 28 H 1.072105 2.257609 3.138449 3.231964 4.274670 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.794184 0.000000 + 8 H 3.404734 2.155861 0.000000 + 9 C 1.395256 2.414549 3.875158 0.000000 + 10 H 1.082736 3.876878 4.298022 2.154958 0.000000 + 11 C 2.422851 1.398302 3.406205 1.395464 3.404265 + 12 H 3.879538 1.085370 2.477561 3.400269 4.962236 + 13 H 2.147532 3.400326 4.960495 1.085371 2.474622 + 14 H 3.406046 2.158237 4.303002 2.156401 4.300782 + 15 N 3.638824 4.342280 2.703042 4.827366 3.904022 + 16 O 4.838033 5.444725 3.594236 6.042366 5.015610 + 17 C 4.324102 6.394893 5.380060 5.712894 3.779106 + 18 C 4.592224 6.526748 5.485969 5.932202 4.111872 + 19 C 5.558594 7.647595 6.553928 6.930460 4.940156 + 20 C 5.952498 7.847236 6.711275 7.267817 5.425510 + 21 H 3.991021 5.771000 4.852880 5.251724 3.652300 + 22 C 6.723444 8.797652 7.605240 8.100197 6.075250 + 23 H 5.759052 7.827013 6.795368 7.082228 5.147922 + 24 C 6.895134 8.889786 7.677629 8.251857 6.284149 + 25 H 6.430575 8.180208 7.070925 7.670020 5.963082 + 26 H 7.665624 9.751520 8.531771 9.034229 6.990903 + 27 H 7.932487 9.898921 8.645967 9.275401 7.312384 + 28 H 3.059421 4.987944 4.825326 4.001848 2.755790 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.158238 0.000000 + 13 H 2.155079 4.300610 0.000000 + 14 H 1.085191 2.488845 2.486202 0.000000 + 15 N 5.116885 5.021230 5.755354 6.184619 0.000000 + 16 O 6.302235 6.019474 6.960258 7.359135 1.218860 + 17 C 6.617716 7.327414 6.243466 7.671241 2.993814 + 18 C 6.783339 7.425569 6.473761 7.823398 3.018863 + 19 C 7.866866 8.565153 7.399645 8.911593 4.122831 + 20 C 8.122495 8.713088 7.763108 9.150128 4.149070 + 21 H 6.027730 6.652098 5.831554 7.044629 2.672147 + 22 C 9.043520 9.698510 8.547866 10.092745 5.006514 + 23 H 8.016298 8.736529 7.522529 9.037193 4.585319 + 24 C 9.160783 9.768656 8.712792 10.203901 5.021087 + 25 H 8.467480 9.002038 8.158095 9.461777 4.633505 + 26 H 9.993018 10.646607 9.452983 11.037881 5.953960 + 27 H 10.181316 10.759869 9.717512 11.218304 5.975262 + 28 H 4.877827 5.923178 4.399264 5.758730 4.178896 + 16 17 18 19 20 + 16 O 0.000000 + 17 C 3.198410 0.000000 + 18 C 3.082618 1.402334 0.000000 + 19 C 4.062649 1.406108 2.421491 0.000000 + 20 C 3.876640 2.425121 1.394291 2.789616 0.000000 + 21 H 2.979034 2.155753 1.084236 3.404896 2.152810 + 22 C 4.690451 2.427572 2.792426 1.391966 2.415453 + 23 H 4.606765 2.150371 3.398908 1.084638 3.874176 + 24 C 4.613784 2.805957 2.420216 2.418602 1.395535 + 25 H 4.316325 3.404953 2.147815 3.874831 1.085223 + 26 H 5.571767 3.408495 3.877859 2.147103 3.400940 + 27 H 5.455922 3.891272 3.403442 3.401907 2.155701 + 28 H 5.058871 3.623577 4.735669 4.187845 5.991497 + 21 22 23 24 25 + 21 H 0.000000 + 22 C 3.876658 0.000000 + 23 H 4.293641 2.158940 0.000000 + 24 C 3.402078 1.397864 3.406650 0.000000 + 25 H 2.472388 3.400961 4.959370 2.155397 0.000000 + 26 H 4.962092 1.085441 2.484451 2.157905 4.300856 + 27 H 4.297983 2.157760 4.304967 1.085319 2.485485 + 28 H 4.827146 5.568624 3.806172 6.344950 6.871137 + 26 27 28 + 26 H 0.000000 + 27 H 2.488219 0.000000 + 28 H 6.206176 7.414844 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.060141 -1.865727 -1.296115 + 2 6 0 0.606343 -0.912758 -0.669222 + 3 6 0 -0.603811 0.505839 -0.362395 + 4 6 0 -1.989622 0.164589 -0.051510 + 5 6 0 -3.019385 1.074269 -0.357147 + 6 6 0 -2.313482 -1.055640 0.561604 + 7 6 0 -4.342080 0.763883 -0.056129 + 8 1 0 -2.769212 2.016092 -0.834457 + 9 6 0 -3.642495 -1.357555 0.860458 + 10 1 0 -1.525084 -1.754901 0.810155 + 11 6 0 -4.660473 -0.454181 0.552309 + 12 1 0 -5.126953 1.472040 -0.302127 + 13 1 0 -3.879470 -2.301352 1.341206 + 14 1 0 -5.693076 -0.694777 0.783579 + 15 7 0 -0.112709 1.637161 -0.509125 + 16 8 0 0.802938 2.404817 -0.749782 + 17 6 0 1.919579 -0.531402 -0.148486 + 18 6 0 2.072375 0.225193 1.022307 + 19 6 0 3.065886 -0.968133 -0.835790 + 20 6 0 3.346074 0.532816 1.498863 + 21 1 0 1.194376 0.564857 1.560189 + 22 6 0 4.334993 -0.656274 -0.356540 + 23 1 0 2.941863 -1.553137 -1.740682 + 24 6 0 4.480029 0.096892 0.812104 + 25 1 0 3.450472 1.117812 2.406932 + 26 1 0 5.211903 -0.998709 -0.896864 + 27 1 0 5.469995 0.342965 1.182687 + 28 1 0 -0.793790 -2.280430 -1.794343 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1770187 0.2531562 0.2346129 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1039.8357845917 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1039.8183624526 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the checkpoint file: /scratch/g09/Gau-21428.chk + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB2PLYPD) = -706.467588084 A.U. after 1 cycles + Convg = 0.3458D-08 -V/T = 2.0070 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Disk-based method using ON**2 memory for 41 occupieds at a time. + Permanent disk used for amplitudes= 200799567 words. + Estimated scratch disk usage= 1499794961 words. + Actual scratch disk usage= 1346116113 words. + JobTyp=1 Pass 1: I= 18 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2176141001D+00 E2= -0.1096111995D+00 + alpha-beta T2 = 0.1133489899D+01 E2= -0.5719894247D+00 + beta-beta T2 = 0.2176141001D+00 E2= -0.1096111995D+00 + E2(B2PLYPD) = -0.7912118237D+00 E(B2PLYPD) = -0.70725879990805D+03 + G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 84 vectors produced by pass 0 Test12= 1.46D-14 1.15D-09 XBig12= 3.02D+02 1.37D+01. + AX will form 84 AO Fock derivatives at one time. + 84 vectors produced by pass 1 Test12= 1.46D-14 1.15D-09 XBig12= 9.46D+01 2.67D+00. + 84 vectors produced by pass 2 Test12= 1.46D-14 1.15D-09 XBig12= 2.05D+00 2.80D-01. + 84 vectors produced by pass 3 Test12= 1.46D-14 1.15D-09 XBig12= 1.55D-02 1.56D-02. + 84 vectors produced by pass 4 Test12= 1.46D-14 1.15D-09 XBig12= 7.45D-05 1.08D-03. + 84 vectors produced by pass 5 Test12= 1.46D-14 1.15D-09 XBig12= 2.94D-07 5.29D-05. + 63 vectors produced by pass 6 Test12= 1.46D-14 1.15D-09 XBig12= 9.77D-10 2.91D-06. + 8 vectors produced by pass 7 Test12= 1.46D-14 1.15D-09 XBig12= 2.56D-12 1.57D-07. + 3 vectors produced by pass 8 Test12= 1.46D-14 1.15D-09 XBig12= 6.47D-15 7.14D-09. + Inverted reduced A of dimension 578 with in-core refinement. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + Discarding MO integrals. + Reordered first order wavefunction length = 322681608 + In DefCFB: NBatch= 1 ICI= 58 ICA=219 LFMax= 32 + Large arrays: LIAPS= 3898447032 LIARS= 369437670 words. + Semi-Direct transformation. + ModeAB= 4 MOrb= 58 LenV= 653562440 + LASXX= 526372446 LTotXX= 526372446 LenRXX= 1059583063 + LTotAB= 533210617 MaxLAS= 500006052 LenRXY= 0 + NonZer= 1585955509 LenScr= 2388263936 LnRSAI= 500006052 + LnScr1= 752951296 LExtra= 0 Total= 4700804347 + MaxDsk= -1 SrtSym= T ITran= 4 + JobTyp=0 Pass 1: I= 1 to 58. + (rs|ai) integrals will be sorted in core. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2176141001D+00 E2= -0.1096111995D+00 + alpha-beta T2 = 0.1133489899D+01 E2= -0.5719894247D+00 + beta-beta T2 = 0.2176141001D+00 E2= -0.1096111995D+00 + E2(B2PLYPD) = -0.7912118237D+00 E(B2PLYPD) = -0.70725879990805D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.47D-03 Max=1.06D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=2.18D-03 Max=1.35D-01 + LinEq1: Iter= 2 NonCon= 1 RMS=1.48D-03 Max=5.97D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=1.20D-03 Max=4.39D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=1.04D-03 Max=3.27D-02 + LinEq1: Iter= 5 NonCon= 1 RMS=5.75D-04 Max=2.09D-02 + LinEq1: Iter= 6 NonCon= 1 RMS=4.47D-04 Max=1.38D-02 + LinEq1: Iter= 7 NonCon= 1 RMS=2.17D-04 Max=4.37D-03 + LinEq1: Iter= 8 NonCon= 1 RMS=1.29D-04 Max=5.56D-03 + LinEq1: Iter= 9 NonCon= 1 RMS=7.01D-05 Max=2.41D-03 + LinEq1: Iter= 10 NonCon= 1 RMS=3.86D-05 Max=1.12D-03 + LinEq1: Iter= 11 NonCon= 1 RMS=1.34D-05 Max=2.68D-04 + LinEq1: Iter= 12 NonCon= 1 RMS=5.75D-06 Max=1.38D-04 + LinEq1: Iter= 13 NonCon= 1 RMS=2.97D-06 Max=1.16D-04 + LinEq1: Iter= 14 NonCon= 1 RMS=1.26D-06 Max=3.49D-05 + LinEq1: Iter= 15 NonCon= 1 RMS=6.37D-07 Max=1.65D-05 + LinEq1: Iter= 16 NonCon= 1 RMS=2.60D-07 Max=1.07D-05 + LinEq1: Iter= 17 NonCon= 1 RMS=1.24D-07 Max=3.52D-06 + LinEq1: Iter= 18 NonCon= 1 RMS=5.69D-08 Max=1.54D-06 + LinEq1: Iter= 19 NonCon= 1 RMS=2.77D-08 Max=7.20D-07 + LinEq1: Iter= 20 NonCon= 1 RMS=1.33D-08 Max=3.54D-07 + LinEq1: Iter= 21 NonCon= 1 RMS=7.16D-09 Max=1.46D-07 + LinEq1: Iter= 22 NonCon= 1 RMS=2.49D-09 Max=4.69D-08 + LinEq1: Iter= 23 NonCon= 1 RMS=1.13D-09 Max=2.09D-08 + LinEq1: Iter= 24 NonCon= 1 RMS=3.53D-10 Max=8.17D-09 + LinEq1: Iter= 25 NonCon= 1 RMS=1.23D-10 Max=2.04D-09 + LinEq1: Iter= 26 NonCon= 1 RMS=5.95D-11 Max=1.54D-09 + LinEq1: Iter= 27 NonCon= 0 RMS=2.17D-11 Max=5.80D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Would need an additional 837914890 words for in-memory AO integral storage. + DD1Dir will call FoFDir 9 times, MxPair= 932 + NAB= 3364 NAA= 1653 NBB= 0 NumPrc= 8. + Integrals replicated using symmetry in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 932 IRICut= 1165 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. + Raff turned off since only 4.59% of shell-pairs survive. + Discarding MO integrals. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.77460 -14.99093 -10.70362 -10.66555 -10.66435 + Alpha occ. eigenvalues -- -10.64966 -10.64481 -10.64349 -10.64166 -10.64126 + Alpha occ. eigenvalues -- -10.64012 -10.63981 -10.63131 -10.63120 -10.63045 + Alpha occ. eigenvalues -- -10.62834 -10.62797 -1.27939 -1.02300 -0.98475 + Alpha occ. eigenvalues -- -0.97789 -0.90673 -0.87651 -0.86906 -0.85820 + Alpha occ. eigenvalues -- -0.83832 -0.73027 -0.71438 -0.71056 -0.69840 + Alpha occ. eigenvalues -- -0.64154 -0.63298 -0.60173 -0.58799 -0.56722 + Alpha occ. eigenvalues -- -0.56360 -0.54735 -0.53898 -0.52564 -0.52388 + Alpha occ. eigenvalues -- -0.51135 -0.50181 -0.49722 -0.48959 -0.44788 + Alpha occ. eigenvalues -- -0.43766 -0.42979 -0.42351 -0.41953 -0.41116 + Alpha occ. eigenvalues -- -0.39715 -0.35486 -0.33665 -0.29987 -0.28611 + Alpha occ. eigenvalues -- -0.27462 -0.26235 -0.23828 + Alpha virt. eigenvalues -- -0.04291 0.01433 0.02619 0.04752 0.05942 + Alpha virt. eigenvalues -- 0.10657 0.13880 0.14926 0.15556 0.16786 + Alpha virt. eigenvalues -- 0.19359 0.20164 0.21301 0.21434 0.22237 + Alpha virt. eigenvalues -- 0.23556 0.23795 0.24466 0.24779 0.25212 + Alpha virt. eigenvalues -- 0.26941 0.28592 0.34020 0.34813 0.35908 + Alpha virt. eigenvalues -- 0.36785 0.37369 0.38175 0.39660 0.41089 + Alpha virt. eigenvalues -- 0.42659 0.43605 0.46888 0.50128 0.52499 + Alpha virt. eigenvalues -- 0.56570 0.60124 0.60417 0.60592 0.61682 + Alpha virt. eigenvalues -- 0.62168 0.63406 0.63499 0.63675 0.65431 + Alpha virt. eigenvalues -- 0.65741 0.66560 0.67316 0.67653 0.67749 + Alpha virt. eigenvalues -- 0.68424 0.68999 0.69406 0.69590 0.69975 + Alpha virt. eigenvalues -- 0.70308 0.70803 0.71963 0.72760 0.74020 + Alpha virt. eigenvalues -- 0.74806 0.75652 0.76600 0.77135 0.78904 + Alpha virt. eigenvalues -- 0.80725 0.83541 0.84755 0.88370 0.90005 + Alpha virt. eigenvalues -- 0.90805 0.92474 0.93799 0.94027 0.94248 + Alpha virt. eigenvalues -- 0.94891 0.95093 0.95808 0.96226 0.97922 + Alpha virt. eigenvalues -- 0.99210 1.00797 1.01873 1.03158 1.03375 + Alpha virt. eigenvalues -- 1.03866 1.04725 1.05659 1.07664 1.08639 + Alpha virt. eigenvalues -- 1.10033 1.11258 1.13047 1.13819 1.15846 + Alpha virt. eigenvalues -- 1.17174 1.19214 1.19596 1.21954 1.23121 + Alpha virt. eigenvalues -- 1.24217 1.25270 1.26938 1.28227 1.29067 + Alpha virt. eigenvalues -- 1.33233 1.33994 1.35976 1.38623 1.39991 + Alpha virt. eigenvalues -- 1.43222 1.45260 1.49446 1.52862 1.53675 + Alpha virt. eigenvalues -- 1.54160 1.55332 1.56704 1.57460 1.58605 + Alpha virt. eigenvalues -- 1.59304 1.59995 1.60436 1.60939 1.61738 + Alpha virt. eigenvalues -- 1.62565 1.69297 1.70302 1.70920 1.74390 + Alpha virt. eigenvalues -- 1.77273 1.83454 1.84768 1.88448 1.90968 + Alpha virt. eigenvalues -- 1.91376 1.93021 1.93864 1.95341 1.98539 + Alpha virt. eigenvalues -- 1.99152 2.00178 2.01290 2.02939 2.04104 + Alpha virt. eigenvalues -- 2.05753 2.06988 2.10222 2.11531 2.12591 + Alpha virt. eigenvalues -- 2.15538 2.16189 2.17748 2.18554 2.21307 + Alpha virt. eigenvalues -- 2.24696 2.25997 2.26737 2.26763 2.28012 + Alpha virt. eigenvalues -- 2.28386 2.29872 2.34549 2.36179 2.37186 + Alpha virt. eigenvalues -- 2.38910 2.42087 2.43039 2.43399 2.44263 + Alpha virt. eigenvalues -- 2.46128 2.48973 2.52611 2.56282 2.61631 + Alpha virt. eigenvalues -- 2.65872 2.69848 2.71813 2.72817 2.73126 + Alpha virt. eigenvalues -- 2.77618 2.78158 2.79745 2.81871 2.87257 + Alpha virt. eigenvalues -- 2.87994 2.88115 2.88451 2.89401 2.89913 + Alpha virt. eigenvalues -- 2.91828 2.96549 2.99726 3.04659 3.07914 + Alpha virt. eigenvalues -- 3.12840 3.18291 3.29381 3.32722 3.44757 + Alpha virt. eigenvalues -- 3.56218 3.58197 3.96699 4.24028 4.25606 + Alpha virt. eigenvalues -- 4.26267 4.27607 4.28111 4.29361 4.31864 + Alpha virt. eigenvalues -- 4.34174 4.42752 4.44947 4.49402 4.52138 + Alpha virt. eigenvalues -- 4.60092 4.62857 4.87574 4.89955 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.203111 0.864392 -0.051806 -0.020527 0.000837 -0.001348 + 2 C 0.864392 4.860140 0.064294 -0.041116 0.001856 -0.005439 + 3 C -0.051806 0.064294 5.214738 0.360382 -0.044940 -0.045884 + 4 C -0.020527 -0.041116 0.360382 4.751314 0.552544 0.548228 + 5 C 0.000837 0.001856 -0.044940 0.552544 4.931417 -0.054860 + 6 C -0.001348 -0.005439 -0.045884 0.548228 -0.054860 4.960545 + 7 C 0.000046 0.000003 0.006396 -0.031676 0.530803 -0.037138 + 8 H 0.000023 0.000078 -0.006707 -0.037784 0.370342 0.004434 + 9 C 0.000073 0.000323 0.004215 -0.030072 -0.036586 0.532881 + 10 H 0.005348 0.005432 -0.004623 -0.035391 0.003946 0.363789 + 11 C -0.000026 -0.000005 0.000365 -0.028618 -0.044543 -0.044659 + 12 H 0.000000 0.000000 -0.000160 0.002789 -0.032918 0.000545 + 13 H 0.000003 -0.000001 -0.000139 0.002682 0.000579 -0.034423 + 14 H 0.000000 0.000000 0.000005 0.000383 0.003640 0.003722 + 15 N -0.001501 -0.030043 0.456580 -0.061099 -0.010131 0.003063 + 16 O 0.000600 0.001942 -0.100599 0.002712 -0.000142 -0.000019 + 17 C -0.055595 0.358554 -0.033505 0.002112 -0.000043 0.000170 + 18 C 0.004562 -0.050362 -0.007423 -0.000060 0.000013 0.000034 + 19 C -0.010464 -0.042561 0.003841 -0.000010 -0.000001 0.000002 + 20 C -0.000139 0.004186 0.000543 -0.000003 0.000000 0.000000 + 21 H 0.000049 -0.006410 0.007879 -0.000305 -0.000001 0.000141 + 22 C 0.000433 0.005883 -0.000039 0.000001 0.000000 0.000000 + 23 H 0.006467 -0.003943 0.000247 0.000004 0.000000 0.000000 + 24 C 0.000019 0.000410 -0.000008 0.000000 0.000000 0.000000 + 25 H 0.000001 -0.000143 0.000007 0.000000 0.000000 0.000000 + 26 H -0.000010 -0.000164 0.000000 0.000000 0.000000 0.000000 + 27 H 0.000000 0.000005 0.000000 0.000000 0.000000 0.000000 + 28 H 0.351230 -0.024662 -0.002773 0.000970 0.000040 0.002250 + 7 8 9 10 11 12 + 1 C 0.000046 0.000023 0.000073 0.005348 -0.000026 0.000000 + 2 C 0.000003 0.000078 0.000323 0.005432 -0.000005 0.000000 + 3 C 0.006396 -0.006707 0.004215 -0.004623 0.000365 -0.000160 + 4 C -0.031676 -0.037784 -0.030072 -0.035391 -0.028618 0.002789 + 5 C 0.530803 0.370342 -0.036586 0.003946 -0.044543 -0.032918 + 6 C -0.037138 0.004434 0.532881 0.363789 -0.044659 0.000545 + 7 C 4.877764 -0.035178 -0.035593 0.000128 0.552693 0.369919 + 8 H -0.035178 0.516983 0.000194 -0.000128 0.003476 -0.003549 + 9 C -0.035593 0.000194 4.868541 -0.033474 0.558192 0.003508 + 10 H 0.000128 -0.000128 -0.033474 0.505237 0.003478 0.000012 + 11 C 0.552693 0.003476 0.558192 0.003478 4.853308 -0.036184 + 12 H 0.369919 -0.003549 0.003508 0.000012 -0.036184 0.528416 + 13 H 0.003516 0.000013 0.371388 -0.003446 -0.036329 -0.000145 + 14 H -0.036674 -0.000128 -0.036666 -0.000125 0.371900 -0.003472 + 15 N 0.000668 0.004022 -0.000105 0.000042 -0.000001 -0.000007 + 16 O -0.000004 -0.000119 0.000000 -0.000002 0.000000 0.000000 + 17 C 0.000001 0.000002 -0.000004 -0.000346 0.000000 0.000000 + 18 C 0.000000 0.000001 0.000000 -0.000013 0.000000 0.000000 + 19 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 + 20 C 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 + 21 H -0.000001 0.000000 0.000004 0.000063 0.000000 0.000000 + 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 28 H -0.000002 0.000003 0.000082 -0.000717 -0.000014 0.000000 + 13 14 15 16 17 18 + 1 C 0.000003 0.000000 -0.001501 0.000600 -0.055595 0.004562 + 2 C -0.000001 0.000000 -0.030043 0.001942 0.358554 -0.050362 + 3 C -0.000139 0.000005 0.456580 -0.100599 -0.033505 -0.007423 + 4 C 0.002682 0.000383 -0.061099 0.002712 0.002112 -0.000060 + 5 C 0.000579 0.003640 -0.010131 -0.000142 -0.000043 0.000013 + 6 C -0.034423 0.003722 0.003063 -0.000019 0.000170 0.000034 + 7 C 0.003516 -0.036674 0.000668 -0.000004 0.000001 0.000000 + 8 H 0.000013 -0.000128 0.004022 -0.000119 0.000002 0.000001 + 9 C 0.371388 -0.036666 -0.000105 0.000000 -0.000004 0.000000 + 10 H -0.003446 -0.000125 0.000042 -0.000002 -0.000346 -0.000013 + 11 C -0.036329 0.371900 -0.000001 0.000000 0.000000 0.000000 + 12 H -0.000145 -0.003472 -0.000007 0.000000 0.000000 0.000000 + 13 H 0.530539 -0.003549 0.000001 0.000000 0.000000 0.000000 + 14 H -0.003549 0.531888 0.000000 0.000000 0.000000 0.000000 + 15 N 0.000001 0.000000 6.266524 0.292281 -0.010082 -0.008055 + 16 O 0.000000 0.000000 0.292281 8.251412 0.003618 0.003093 + 17 C 0.000000 0.000000 -0.010082 0.003618 4.716558 0.539480 + 18 C 0.000000 0.000000 -0.008055 0.003093 0.539480 4.942481 + 19 C 0.000000 0.000000 0.000777 -0.000971 0.563345 -0.053883 + 20 C 0.000000 0.000000 0.000065 -0.000650 -0.025514 0.535943 + 21 H 0.000000 0.000000 -0.000137 -0.001670 -0.039128 0.365592 + 22 C 0.000000 0.000000 0.000000 0.000004 -0.033616 -0.037748 + 23 H 0.000000 0.000000 0.000026 -0.000033 -0.038525 0.004685 + 24 C 0.000000 0.000000 -0.000007 0.000001 -0.029105 -0.043349 + 25 H 0.000000 0.000000 0.000003 -0.000012 0.002553 -0.033982 + 26 H 0.000000 0.000000 0.000000 0.000000 0.002943 0.000546 + 27 H 0.000000 0.000000 0.000000 0.000000 0.000432 0.003758 + 28 H 0.000006 0.000000 -0.000101 0.000006 0.001716 -0.000053 + 19 20 21 22 23 24 + 1 C -0.010464 -0.000139 0.000049 0.000433 0.006467 0.000019 + 2 C -0.042561 0.004186 -0.006410 0.005883 -0.003943 0.000410 + 3 C 0.003841 0.000543 0.007879 -0.000039 0.000247 -0.000008 + 4 C -0.000010 -0.000003 -0.000305 0.000001 0.000004 0.000000 + 5 C -0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 + 6 C 0.000002 0.000000 0.000141 0.000000 0.000000 0.000000 + 7 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 C 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 + 10 H 0.000001 0.000004 0.000063 0.000000 0.000000 0.000000 + 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15 N 0.000777 0.000065 -0.000137 0.000000 0.000026 -0.000007 + 16 O -0.000971 -0.000650 -0.001670 0.000004 -0.000033 0.000001 + 17 C 0.563345 -0.025514 -0.039128 -0.033616 -0.038525 -0.029105 + 18 C -0.053883 0.535943 0.365592 -0.037748 0.004685 -0.043349 + 19 C 4.907374 -0.036476 0.004177 0.535434 0.366371 -0.044094 + 20 C -0.036476 4.855669 -0.032997 -0.035979 0.000174 0.559399 + 21 H 0.004177 -0.032997 0.524678 0.000226 -0.000137 0.003518 + 22 C 0.535434 -0.035979 0.000226 4.878967 -0.036791 0.553542 + 23 H 0.366371 0.000174 -0.000137 -0.036791 0.528401 0.003632 + 24 C -0.044094 0.559399 0.003518 0.553542 0.003632 4.849803 + 25 H 0.000634 0.370757 -0.003541 0.003459 0.000013 -0.036553 + 26 H -0.033487 0.003519 0.000013 0.369398 -0.003804 -0.036973 + 27 H 0.003550 -0.036561 -0.000136 -0.037379 -0.000129 0.371200 + 28 H 0.000045 0.000001 -0.000004 0.000000 -0.000122 0.000000 + 25 26 27 28 + 1 C 0.000001 -0.000010 0.000000 0.351230 + 2 C -0.000143 -0.000164 0.000005 -0.024662 + 3 C 0.000007 0.000000 0.000000 -0.002773 + 4 C 0.000000 0.000000 0.000000 0.000970 + 5 C 0.000000 0.000000 0.000000 0.000040 + 6 C 0.000000 0.000000 0.000000 0.002250 + 7 C 0.000000 0.000000 0.000000 -0.000002 + 8 H 0.000000 0.000000 0.000000 0.000003 + 9 C 0.000000 0.000000 0.000000 0.000082 + 10 H 0.000000 0.000000 0.000000 -0.000717 + 11 C 0.000000 0.000000 0.000000 -0.000014 + 12 H 0.000000 0.000000 0.000000 0.000000 + 13 H 0.000000 0.000000 0.000000 0.000006 + 14 H 0.000000 0.000000 0.000000 0.000000 + 15 N 0.000003 0.000000 0.000000 -0.000101 + 16 O -0.000012 0.000000 0.000000 0.000006 + 17 C 0.002553 0.002943 0.000432 0.001716 + 18 C -0.033982 0.000546 0.003758 -0.000053 + 19 C 0.000634 -0.033487 0.003550 0.000045 + 20 C 0.370757 0.003519 -0.036561 0.000001 + 21 H -0.003541 0.000013 -0.000136 -0.000004 + 22 C 0.003459 0.369398 -0.037379 0.000000 + 23 H 0.000013 -0.003804 -0.000129 -0.000122 + 24 C -0.036553 -0.036973 0.371200 0.000000 + 25 H 0.534199 -0.000148 -0.003555 0.000000 + 26 H -0.000148 0.536664 -0.003576 0.000000 + 27 H -0.003555 -0.003576 0.537448 0.000000 + 28 H 0.000000 0.000000 0.000000 0.445903 + Mulliken atomic charges: + 1 + 1 C -0.295780 + 2 C 0.037351 + 3 C 0.179114 + 4 C 0.062543 + 5 C -0.171851 + 6 C -0.196035 + 7 C -0.165672 + 8 H 0.184022 + 9 C -0.166901 + 10 H 0.190785 + 11 C -0.153034 + 12 H 0.171246 + 13 H 0.169306 + 14 H 0.169077 + 15 N 0.097217 + 16 O -0.451448 + 17 C 0.073978 + 18 C -0.165262 + 19 C -0.163604 + 20 C -0.161940 + 21 H 0.178126 + 22 C -0.165795 + 23 H 0.173465 + 24 C -0.151434 + 25 H 0.166307 + 26 H 0.165079 + 27 H 0.164943 + 28 H 0.226197 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.069583 + 2 C 0.037351 + 3 C 0.179114 + 4 C 0.062543 + 5 C 0.012171 + 6 C -0.005250 + 7 C 0.005574 + 9 C 0.002405 + 11 C 0.016043 + 15 N 0.097217 + 16 O -0.451448 + 17 C 0.073978 + 18 C 0.012864 + 19 C 0.009861 + 20 C 0.004367 + 22 C -0.000716 + 24 C 0.013509 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C -0.471241 + 2 C 0.238388 + 3 C 0.031088 + 4 C 0.163145 + 5 C -0.072619 + 6 C -0.079416 + 7 C -0.012781 + 8 H 0.045661 + 9 C 0.010482 + 10 H 0.060580 + 11 C -0.041395 + 12 H 0.018550 + 13 H 0.020363 + 14 H 0.022157 + 15 N 0.379341 + 16 O -0.584086 + 17 C 0.052992 + 18 C -0.034194 + 19 C -0.047962 + 20 C -0.008653 + 21 H 0.037067 + 22 C -0.019545 + 23 H 0.043063 + 24 C -0.020265 + 25 H 0.019128 + 26 H 0.015696 + 27 H 0.019576 + 28 H 0.214881 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.256360 + 2 C 0.238388 + 3 C 0.031088 + 4 C 0.163145 + 5 C -0.026958 + 6 C -0.018836 + 7 C 0.005769 + 8 H 0.000000 + 9 C 0.030845 + 10 H 0.000000 + 11 C -0.019239 + 12 H 0.000000 + 13 H 0.000000 + 14 H 0.000000 + 15 N 0.379341 + 16 O -0.584086 + 17 C 0.052992 + 18 C 0.002872 + 19 C -0.004900 + 20 C 0.010475 + 21 H 0.000000 + 22 C -0.003848 + 23 H 0.000000 + 24 C -0.000690 + 25 H 0.000000 + 26 H 0.000000 + 27 H 0.000000 + 28 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 4663.6780 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -2.0824 Y= -2.1987 Z= 0.6791 Tot= 3.1035 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -78.2963 YY= -100.4133 ZZ= -95.4765 + XY= -1.3892 XZ= 1.7955 YZ= 3.7200 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 13.0990 YY= -9.0179 ZZ= -4.0811 + XY= -1.3892 XZ= 1.7955 YZ= 3.7200 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -4.5809 YYY= -3.2290 ZZZ= -2.6541 XYY= -26.5349 + XXY= 3.3065 XXZ= 7.8323 XZZ= 10.1785 YZZ= 1.0082 + YYZ= 0.5436 XYZ= 21.2741 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4414.5792 YYYY= -869.6401 ZZZZ= -470.9646 XXXY= -9.9779 + XXXZ= -29.0346 YYYX= 8.3538 YYYZ= 0.7456 ZZZX= 16.7224 + ZZZY= 11.8863 XXYY= -968.3846 XXZZ= -928.6096 YYZZ= -202.9898 + XXYZ= 4.1005 YYXZ= 2.0732 ZZXY= 20.9858 + N-N= 1.039818362453D+03 E-N=-3.722092715190D+03 KE= 7.015756600281D+02 + Exact polarizability: 244.453 15.841 154.241 -3.380 9.616 106.079 + Approx polarizability: 264.578 41.288 343.390 -4.032 34.184 149.299 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -524.6949 -4.3935 -1.6135 -0.0006 -0.0005 0.0004 + Low frequencies --- 4.3755 18.7557 38.0752 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 15.7239085 31.0622124 35.9413913 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -524.6948 18.7123 38.0704 + Red. masses -- 9.7599 5.5610 4.6855 + Frc consts -- 1.5831 0.0011 0.0040 + IR Inten -- 15.6924 0.3754 0.4325 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.09 0.02 0.06 0.05 0.07 -0.21 0.02 -0.12 0.05 + 2 6 -0.37 0.53 0.08 0.02 0.04 -0.13 0.00 -0.09 0.02 + 3 6 0.30 -0.42 -0.15 -0.01 0.02 -0.12 0.02 -0.08 -0.03 + 4 6 0.10 -0.04 -0.03 0.02 0.00 -0.03 0.01 -0.03 -0.01 + 5 6 0.08 -0.02 0.00 0.00 0.04 0.13 0.05 0.04 0.05 + 6 6 0.01 -0.01 -0.01 0.06 -0.03 -0.08 -0.05 -0.03 -0.05 + 7 6 0.06 0.01 0.00 0.02 0.03 0.23 0.04 0.11 0.07 + 8 1 0.07 -0.02 -0.03 -0.03 0.07 0.17 0.09 0.05 0.08 + 9 6 0.00 0.00 0.00 0.09 -0.04 0.02 -0.06 0.03 -0.03 + 10 1 -0.02 -0.05 0.01 0.08 -0.06 -0.20 -0.08 -0.08 -0.09 + 11 6 0.02 0.01 0.00 0.07 -0.01 0.17 -0.02 0.10 0.03 + 12 1 0.08 0.02 -0.01 0.01 0.06 0.35 0.07 0.16 0.11 + 13 1 0.00 0.01 0.01 0.12 -0.07 -0.03 -0.10 0.03 -0.06 + 14 1 0.01 0.03 -0.02 0.09 -0.01 0.25 -0.02 0.15 0.05 + 15 7 -0.11 0.00 0.04 -0.01 0.01 -0.16 0.05 -0.10 -0.05 + 16 8 0.00 -0.10 0.01 -0.02 0.01 -0.22 0.09 -0.15 -0.07 + 17 6 -0.06 0.04 -0.01 -0.02 0.01 -0.03 -0.01 -0.04 0.01 + 18 6 0.01 0.02 0.00 -0.09 0.01 -0.02 -0.05 -0.15 0.10 + 19 6 -0.07 0.00 0.00 0.03 -0.02 0.07 0.01 0.17 -0.08 + 20 6 0.01 0.00 0.01 -0.12 -0.02 0.08 -0.07 -0.07 0.09 + 21 1 0.02 0.05 0.01 -0.12 0.04 -0.09 -0.08 -0.30 0.15 + 22 6 -0.04 -0.02 0.00 0.00 -0.05 0.17 -0.01 0.26 -0.09 + 23 1 -0.07 0.02 -0.02 0.08 -0.02 0.06 0.05 0.26 -0.14 + 24 6 -0.01 -0.01 -0.01 -0.08 -0.05 0.17 -0.05 0.14 0.00 + 25 1 0.02 -0.01 0.01 -0.18 -0.02 0.09 -0.11 -0.16 0.15 + 26 1 -0.05 -0.03 -0.02 0.03 -0.08 0.24 0.02 0.43 -0.16 + 27 1 0.00 -0.01 -0.03 -0.10 -0.08 0.25 -0.06 0.21 -0.01 + 28 1 -0.15 0.38 0.11 0.08 0.09 -0.28 0.03 -0.14 0.06 + 4 5 6 + A A A + Frequencies -- 49.0116 94.9568 118.2272 + Red. masses -- 3.9827 5.9190 6.1943 + Frc consts -- 0.0056 0.0314 0.0510 + IR Inten -- 0.1025 0.4313 0.9895 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 0.05 -0.07 0.03 -0.07 -0.15 -0.14 0.12 -0.13 + 2 6 -0.02 0.03 -0.06 0.02 -0.09 -0.11 -0.09 0.00 0.00 + 3 6 0.01 0.04 -0.03 0.01 -0.08 -0.12 0.03 0.06 0.09 + 4 6 0.02 0.03 -0.01 0.01 -0.07 -0.13 0.04 0.08 0.12 + 5 6 -0.03 -0.08 -0.17 0.03 -0.05 -0.13 0.01 0.04 0.10 + 6 6 0.08 0.10 0.16 0.00 -0.02 -0.04 0.08 0.05 0.08 + 7 6 -0.01 -0.11 -0.13 0.04 0.05 0.01 0.01 -0.07 -0.03 + 8 1 -0.07 -0.14 -0.30 0.04 -0.09 -0.22 -0.02 0.07 0.14 + 9 6 0.10 0.07 0.20 0.01 0.08 0.12 0.08 -0.06 -0.04 + 10 1 0.12 0.17 0.25 -0.01 -0.04 -0.06 0.11 0.09 0.10 + 11 6 0.05 -0.03 0.05 0.03 0.12 0.16 0.04 -0.13 -0.12 + 12 1 -0.05 -0.19 -0.25 0.05 0.07 0.03 -0.02 -0.12 -0.07 + 13 1 0.14 0.13 0.34 0.00 0.13 0.21 0.11 -0.09 -0.09 + 14 1 0.06 -0.05 0.08 0.05 0.21 0.29 0.04 -0.22 -0.24 + 15 7 0.02 0.04 -0.01 0.02 -0.06 0.09 0.14 0.01 0.04 + 16 8 0.03 0.03 -0.01 0.04 0.00 0.32 0.28 -0.17 -0.03 + 17 6 -0.02 0.01 -0.03 -0.01 -0.08 -0.04 -0.09 -0.07 0.05 + 18 6 -0.05 -0.11 0.04 -0.08 0.02 -0.10 -0.10 0.00 0.00 + 19 6 -0.01 0.09 -0.07 0.03 -0.10 0.05 -0.09 -0.10 0.07 + 20 6 -0.06 -0.15 0.10 -0.12 0.14 -0.09 -0.10 0.12 -0.07 + 21 1 -0.06 -0.17 0.06 -0.11 0.02 -0.15 -0.10 0.00 0.00 + 22 6 -0.02 0.06 -0.02 0.00 0.01 0.06 -0.10 0.01 0.00 + 23 1 0.00 0.19 -0.13 0.09 -0.19 0.09 -0.09 -0.16 0.11 + 24 6 -0.04 -0.07 0.06 -0.07 0.14 -0.02 -0.10 0.14 -0.08 + 25 1 -0.07 -0.25 0.16 -0.18 0.24 -0.15 -0.11 0.21 -0.12 + 26 1 -0.01 0.13 -0.05 0.04 -0.01 0.13 -0.09 0.01 0.01 + 27 1 -0.05 -0.10 0.10 -0.10 0.24 -0.02 -0.10 0.25 -0.15 + 28 1 -0.06 0.07 -0.06 0.05 -0.05 -0.19 -0.16 0.25 -0.21 + 7 8 9 + A A A + Frequencies -- 145.3890 157.2494 181.6532 + Red. masses -- 6.2933 6.4770 4.5257 + Frc consts -- 0.0784 0.0944 0.0880 + IR Inten -- 0.5092 1.5973 0.5506 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.12 -0.20 0.29 -0.02 0.04 -0.17 -0.05 -0.12 0.09 + 2 6 -0.08 -0.06 0.05 0.00 -0.07 -0.01 0.02 0.00 -0.13 + 3 6 0.07 0.08 -0.13 0.10 -0.07 0.13 0.03 -0.04 0.07 + 4 6 0.08 0.06 -0.08 0.11 -0.05 0.14 0.04 -0.01 0.14 + 5 6 0.05 0.05 0.02 0.18 0.00 0.06 0.08 0.02 0.10 + 6 6 0.15 0.03 -0.11 0.02 -0.03 0.13 0.00 0.00 0.13 + 7 6 0.07 -0.02 0.06 0.14 0.06 -0.08 0.05 0.02 -0.03 + 8 1 0.00 0.09 0.07 0.27 -0.02 0.06 0.13 0.02 0.13 + 9 6 0.18 -0.05 -0.10 -0.03 0.04 0.01 -0.03 0.01 0.00 + 10 1 0.18 0.06 -0.13 -0.03 -0.07 0.18 -0.02 0.00 0.18 + 11 6 0.14 -0.07 -0.02 0.04 0.07 -0.11 -0.01 0.00 -0.11 + 12 1 0.04 -0.03 0.15 0.19 0.09 -0.17 0.08 0.03 -0.09 + 13 1 0.24 -0.08 -0.13 -0.13 0.05 -0.01 -0.08 0.00 -0.03 + 14 1 0.15 -0.13 0.00 0.00 0.11 -0.23 -0.03 -0.02 -0.24 + 15 7 0.04 0.10 -0.06 -0.05 -0.02 0.03 0.01 -0.03 0.06 + 16 8 -0.04 0.24 0.08 -0.29 0.21 -0.12 0.00 -0.03 0.02 + 17 6 -0.08 -0.06 0.01 0.00 -0.16 0.05 0.02 0.09 -0.22 + 18 6 -0.09 -0.06 0.01 -0.03 -0.14 0.04 -0.07 0.10 -0.21 + 19 6 -0.09 -0.04 -0.01 0.02 -0.12 0.05 0.08 0.08 -0.12 + 20 6 -0.09 -0.03 -0.01 -0.05 0.00 -0.01 -0.13 0.02 -0.04 + 21 1 -0.10 -0.08 0.02 -0.05 -0.20 0.05 -0.12 0.10 -0.29 + 22 6 -0.09 -0.01 -0.03 0.00 0.03 -0.01 0.04 -0.01 0.07 + 23 1 -0.10 -0.05 -0.01 0.04 -0.15 0.07 0.17 0.10 -0.14 + 24 6 -0.10 0.00 -0.03 -0.03 0.12 -0.05 -0.07 -0.07 0.13 + 25 1 -0.09 -0.04 0.00 -0.08 0.04 -0.03 -0.22 0.00 -0.01 + 26 1 -0.09 0.02 -0.04 0.02 0.11 -0.02 0.09 -0.06 0.19 + 27 1 -0.10 0.03 -0.05 -0.04 0.26 -0.12 -0.10 -0.18 0.28 + 28 1 -0.13 -0.31 0.40 -0.03 0.16 -0.26 -0.10 -0.24 0.29 + 10 11 12 + A A A + Frequencies -- 260.7248 278.0987 341.7804 + Red. masses -- 3.4442 5.0488 4.8947 + Frc consts -- 0.1379 0.2301 0.3369 + IR Inten -- 2.3969 1.0838 3.5696 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.31 -0.15 -0.11 0.10 -0.09 0.01 0.18 -0.08 0.06 + 2 6 -0.01 -0.05 0.01 0.00 0.07 -0.08 -0.03 0.13 -0.06 + 3 6 -0.01 -0.01 -0.02 -0.02 -0.04 -0.19 0.04 0.08 0.24 + 4 6 0.00 0.04 0.05 -0.06 0.13 0.02 -0.01 0.06 0.03 + 5 6 0.01 0.05 0.06 -0.13 0.12 0.13 -0.06 -0.03 -0.11 + 6 6 0.02 0.05 0.07 -0.02 0.17 0.10 -0.02 0.00 -0.11 + 7 6 0.00 0.01 -0.02 -0.13 -0.02 0.04 -0.05 -0.03 -0.02 + 8 1 0.02 0.06 0.08 -0.21 0.17 0.19 -0.11 -0.05 -0.18 + 9 6 0.02 0.03 0.03 -0.01 0.04 0.04 0.00 -0.02 -0.06 + 10 1 0.04 0.06 0.06 0.02 0.22 0.13 -0.01 -0.01 -0.16 + 11 6 0.01 -0.01 -0.06 -0.09 -0.10 -0.10 -0.01 0.04 0.13 + 12 1 -0.01 -0.01 -0.05 -0.17 -0.06 0.03 -0.07 -0.05 -0.03 + 13 1 0.01 0.03 0.03 0.07 0.02 0.04 0.03 -0.05 -0.09 + 14 1 0.00 -0.05 -0.14 -0.09 -0.24 -0.26 0.02 0.08 0.29 + 15 7 0.02 -0.03 -0.01 -0.05 0.02 -0.06 0.03 0.11 0.22 + 16 8 -0.01 0.01 0.03 -0.01 0.01 0.06 0.03 0.00 -0.15 + 17 6 -0.08 0.06 0.06 0.08 -0.10 -0.05 0.02 0.00 -0.09 + 18 6 -0.04 0.08 0.04 0.04 -0.17 -0.01 -0.04 -0.11 -0.03 + 19 6 -0.13 0.05 0.00 0.14 -0.13 0.04 0.03 -0.10 0.00 + 20 6 0.00 0.01 -0.01 0.01 -0.05 0.01 -0.07 -0.04 -0.01 + 21 1 0.00 0.12 0.07 0.01 -0.23 -0.02 -0.07 -0.20 -0.02 + 22 6 -0.11 -0.03 -0.05 0.12 0.02 0.04 0.01 -0.04 0.02 + 23 1 -0.21 0.07 0.00 0.22 -0.18 0.06 0.06 -0.16 0.03 + 24 6 -0.04 -0.07 -0.03 0.06 0.12 -0.02 -0.05 0.08 -0.05 + 25 1 0.08 0.00 -0.01 -0.06 -0.05 0.02 -0.11 -0.07 0.01 + 26 1 -0.14 -0.06 -0.09 0.15 0.07 0.06 0.04 -0.05 0.08 + 27 1 -0.02 -0.15 -0.05 0.03 0.29 -0.06 -0.07 0.20 -0.08 + 28 1 0.56 -0.45 -0.30 0.08 -0.11 0.05 0.33 -0.45 0.11 + 13 14 15 + A A A + Frequencies -- 396.8827 412.4297 415.4322 + Red. masses -- 6.0440 3.3276 3.2581 + Frc consts -- 0.5609 0.3335 0.3313 + IR Inten -- 6.0302 1.3459 0.2877 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.05 -0.03 -0.07 0.00 0.01 0.00 0.02 0.01 0.01 + 2 6 -0.05 -0.12 0.10 0.02 0.01 -0.04 0.02 0.02 -0.02 + 3 6 -0.03 -0.15 0.12 -0.05 0.02 -0.01 -0.01 0.02 -0.05 + 4 6 -0.08 0.15 -0.08 -0.01 -0.02 0.01 0.01 -0.03 0.01 + 5 6 -0.07 0.16 -0.12 0.02 -0.05 -0.11 0.00 -0.10 -0.13 + 6 6 0.12 0.18 -0.03 0.04 0.03 0.13 0.00 0.05 0.18 + 7 6 -0.01 0.07 0.05 0.05 0.08 0.10 0.02 0.07 0.16 + 8 1 -0.11 0.16 -0.14 0.04 -0.12 -0.23 -0.01 -0.19 -0.30 + 9 6 0.19 0.00 -0.08 0.01 -0.05 -0.11 -0.05 -0.07 -0.14 + 10 1 0.24 0.34 -0.01 0.06 0.10 0.24 0.00 0.10 0.34 + 11 6 0.15 -0.02 -0.02 0.04 0.02 -0.03 -0.02 0.00 -0.01 + 12 1 -0.12 0.00 0.19 0.06 0.13 0.22 0.06 0.16 0.30 + 13 1 0.25 -0.03 -0.12 -0.04 -0.10 -0.22 -0.09 -0.15 -0.30 + 14 1 0.18 -0.11 0.01 0.04 0.01 -0.05 -0.03 0.01 -0.05 + 15 7 -0.11 -0.12 0.18 -0.08 0.03 0.00 0.00 0.03 -0.03 + 16 8 -0.17 -0.15 -0.04 0.00 -0.06 0.02 0.02 0.02 0.01 + 17 6 0.00 -0.08 0.02 -0.01 0.04 -0.01 0.00 0.02 0.00 + 18 6 0.03 0.00 -0.03 0.00 0.14 -0.07 -0.01 -0.12 0.09 + 19 6 0.03 0.09 -0.05 -0.01 -0.15 0.11 -0.01 0.10 -0.06 + 20 6 0.02 0.08 -0.05 0.01 -0.15 0.10 0.00 0.10 -0.06 + 21 1 0.03 0.01 -0.03 0.00 0.28 -0.15 -0.01 -0.25 0.17 + 22 6 0.03 0.01 0.02 -0.01 0.13 -0.09 -0.01 -0.13 0.07 + 23 1 0.07 0.18 -0.12 -0.02 -0.33 0.23 -0.03 0.21 -0.13 + 24 6 0.04 -0.06 0.07 0.00 0.02 -0.02 -0.01 0.02 -0.02 + 25 1 -0.02 0.16 -0.10 0.02 -0.32 0.21 0.01 0.20 -0.13 + 26 1 0.03 0.02 0.02 -0.02 0.25 -0.17 -0.01 -0.25 0.15 + 27 1 0.03 -0.14 0.14 0.00 0.04 -0.04 0.00 0.04 -0.05 + 28 1 -0.10 0.12 -0.11 0.04 -0.11 0.03 0.02 -0.02 0.02 + 16 17 18 + A A A + Frequencies -- 426.3081 467.8296 484.0193 + Red. masses -- 5.6274 7.1775 5.8060 + Frc consts -- 0.6026 0.9256 0.8014 + IR Inten -- 7.5531 5.9360 7.8181 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 -0.04 -0.06 0.16 0.11 0.04 -0.06 -0.10 -0.04 + 2 6 -0.08 -0.06 0.13 0.00 0.02 0.31 -0.12 -0.05 -0.02 + 3 6 0.19 -0.07 0.04 -0.01 0.07 0.17 -0.03 0.11 -0.20 + 4 6 0.03 0.07 0.01 0.01 0.02 0.08 0.04 -0.05 0.02 + 5 6 -0.09 -0.06 -0.07 0.02 0.00 -0.01 0.04 -0.07 0.04 + 6 6 -0.08 0.10 0.04 0.02 -0.02 0.00 -0.01 -0.06 0.02 + 7 6 -0.10 -0.05 0.09 0.02 0.00 -0.04 0.02 0.00 0.00 + 8 1 -0.22 -0.08 -0.17 0.04 -0.03 -0.06 0.06 -0.08 0.03 + 9 6 -0.10 -0.03 -0.08 0.01 -0.02 -0.04 -0.04 0.01 0.02 + 10 1 -0.11 0.08 0.09 0.01 -0.04 -0.04 -0.06 -0.12 0.03 + 11 6 -0.15 -0.04 0.08 0.04 0.04 0.05 -0.03 0.01 -0.02 + 12 1 -0.08 -0.01 0.12 0.01 -0.03 -0.10 0.07 0.03 -0.04 + 13 1 -0.01 -0.10 -0.18 -0.02 -0.04 -0.10 -0.07 0.02 0.03 + 14 1 -0.14 -0.05 0.11 0.04 0.06 0.08 -0.04 0.03 -0.05 + 15 7 0.26 -0.08 -0.01 -0.24 0.15 -0.31 -0.15 0.29 0.21 + 16 8 0.03 0.20 -0.03 0.06 -0.07 0.14 0.08 -0.04 -0.09 + 17 6 0.00 -0.14 0.03 0.11 -0.16 0.01 -0.05 -0.21 0.10 + 18 6 0.01 0.09 -0.13 -0.04 -0.06 -0.10 0.04 -0.02 -0.03 + 19 6 0.03 -0.02 -0.02 0.08 -0.07 -0.14 0.02 0.04 0.03 + 20 6 -0.02 0.01 -0.01 -0.12 0.04 -0.06 0.06 0.08 -0.08 + 21 1 0.01 0.22 -0.21 -0.14 -0.08 -0.25 0.08 0.17 -0.08 + 22 6 0.02 0.13 -0.05 0.03 0.03 -0.07 0.04 0.11 -0.01 + 23 1 0.09 0.01 -0.05 0.09 0.01 -0.19 0.10 0.21 -0.09 + 24 6 0.01 -0.09 0.10 -0.12 -0.09 0.04 0.10 -0.10 0.12 + 25 1 -0.07 0.03 -0.02 -0.15 0.13 -0.11 0.00 0.26 -0.18 + 26 1 0.04 0.29 -0.12 0.12 0.17 -0.02 0.01 0.25 -0.14 + 27 1 0.00 -0.20 0.19 -0.14 -0.12 0.13 0.10 -0.17 0.17 + 28 1 -0.05 0.26 -0.20 0.27 0.20 -0.21 0.17 -0.34 -0.23 + 19 20 21 + A A A + Frequencies -- 496.5493 533.9761 569.6968 + Red. masses -- 4.7655 4.1098 4.8506 + Frc consts -- 0.6923 0.6904 0.9275 + IR Inten -- 3.7660 5.0847 8.1448 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.10 -0.12 -0.07 -0.06 -0.03 -0.07 -0.01 0.02 -0.07 + 2 6 -0.14 -0.02 -0.14 -0.19 0.00 0.01 -0.14 -0.17 0.34 + 3 6 -0.01 -0.02 0.04 0.04 0.04 0.26 -0.04 0.02 -0.17 + 4 6 0.01 0.13 0.26 -0.02 -0.09 -0.20 0.01 0.00 0.05 + 5 6 -0.01 0.02 -0.01 0.01 -0.01 -0.03 0.01 -0.02 0.02 + 6 6 0.01 0.01 -0.01 -0.02 -0.01 -0.02 0.01 -0.02 0.02 + 7 6 -0.01 -0.05 -0.12 0.03 0.03 0.10 0.01 -0.01 -0.02 + 8 1 -0.03 -0.09 -0.24 0.03 0.09 0.18 0.02 -0.05 -0.04 + 9 6 0.01 -0.06 -0.13 0.00 0.03 0.10 0.00 -0.01 -0.02 + 10 1 0.00 -0.08 -0.22 0.01 0.09 0.19 -0.02 -0.07 -0.04 + 11 6 0.05 0.08 0.17 -0.01 -0.06 -0.12 0.01 0.02 0.02 + 12 1 -0.05 -0.17 -0.35 0.05 0.14 0.31 0.01 -0.02 -0.09 + 13 1 -0.02 -0.17 -0.35 0.03 0.13 0.30 -0.03 -0.03 -0.07 + 14 1 0.06 0.11 0.26 -0.02 -0.05 -0.13 0.00 0.02 0.00 + 15 7 -0.04 -0.03 -0.18 -0.01 0.02 -0.14 0.01 0.04 0.09 + 16 8 -0.01 0.00 0.09 0.04 0.03 0.03 0.02 0.02 -0.03 + 17 6 -0.10 0.01 -0.02 -0.09 0.01 -0.07 -0.01 0.13 -0.16 + 18 6 0.06 -0.02 0.01 0.06 -0.04 -0.05 0.06 0.02 -0.11 + 19 6 -0.02 0.06 0.08 -0.01 0.04 0.04 0.02 0.04 -0.08 + 20 6 0.10 -0.01 -0.01 0.06 -0.03 -0.01 0.01 -0.10 0.07 + 21 1 0.13 0.04 0.09 0.10 -0.03 0.02 0.04 -0.21 0.01 + 22 6 0.02 0.02 0.07 0.01 0.02 0.08 0.00 -0.08 0.11 + 23 1 0.07 0.07 0.06 0.10 0.00 0.04 0.10 -0.21 0.06 + 24 6 0.14 0.04 0.03 0.12 0.06 0.04 0.03 0.16 -0.05 + 25 1 0.04 -0.01 0.00 -0.04 -0.05 0.02 -0.08 -0.34 0.24 + 26 1 -0.04 -0.04 0.01 -0.03 -0.05 0.05 0.01 -0.31 0.28 + 27 1 0.15 0.05 0.01 0.12 0.06 0.03 0.03 0.12 -0.03 + 28 1 -0.03 -0.29 -0.05 0.21 -0.52 -0.13 0.14 0.06 -0.35 + 22 23 24 + A A A + Frequencies -- 600.3040 631.6505 635.5040 + Red. masses -- 3.7801 3.5902 6.1933 + Frc consts -- 0.8026 0.8440 1.4737 + IR Inten -- 45.9550 51.5215 1.4904 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.17 -0.04 -0.08 0.12 -0.02 -0.02 0.04 0.02 + 2 6 0.09 -0.14 -0.06 0.03 -0.02 0.03 -0.05 0.01 0.08 + 3 6 0.17 -0.04 0.09 0.04 -0.04 -0.05 0.00 -0.01 0.00 + 4 6 0.10 0.04 -0.05 0.02 0.09 -0.05 0.01 -0.03 0.02 + 5 6 0.02 -0.03 0.01 0.11 0.13 -0.05 -0.05 -0.07 0.03 + 6 6 -0.04 0.10 -0.04 -0.17 0.13 -0.01 0.08 -0.04 0.00 + 7 6 0.01 -0.07 0.04 0.19 -0.13 0.01 -0.09 0.04 -0.01 + 8 1 -0.10 0.02 0.04 -0.02 0.16 -0.06 0.00 -0.08 0.03 + 9 6 -0.03 0.05 -0.01 -0.11 -0.14 0.05 0.05 0.08 -0.04 + 10 1 -0.08 0.06 0.00 -0.13 0.17 -0.02 0.05 -0.07 0.03 + 11 6 -0.11 -0.04 0.02 -0.02 -0.07 0.07 -0.01 0.03 -0.02 + 12 1 0.06 -0.01 0.04 0.14 -0.18 0.01 -0.06 0.07 -0.02 + 13 1 0.10 0.02 0.01 0.03 -0.19 0.04 0.00 0.09 -0.03 + 14 1 -0.11 -0.03 0.03 -0.09 0.15 -0.02 0.03 -0.07 0.03 + 15 7 -0.15 0.16 -0.02 -0.02 0.00 0.01 0.03 -0.02 0.01 + 16 8 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 + 17 6 0.00 0.05 0.02 0.02 0.03 0.03 -0.07 0.06 0.08 + 18 6 -0.04 0.08 0.03 -0.05 0.02 0.03 -0.27 0.05 0.04 + 19 6 -0.01 0.07 0.02 0.03 0.01 0.02 0.13 0.16 0.21 + 20 6 0.00 -0.06 0.03 -0.03 -0.02 -0.03 -0.13 -0.18 -0.26 + 21 1 -0.02 0.03 0.09 -0.06 0.01 0.03 -0.18 0.10 0.16 + 22 6 0.01 -0.06 0.01 0.06 -0.02 -0.03 0.31 -0.06 -0.07 + 23 1 -0.06 0.00 0.07 -0.02 0.01 0.03 0.01 0.14 0.24 + 24 6 -0.01 0.05 -0.07 -0.02 -0.02 -0.03 0.06 -0.04 -0.10 + 25 1 0.07 -0.14 0.08 0.03 -0.02 -0.03 0.00 -0.22 -0.25 + 26 1 -0.01 -0.16 0.04 0.06 -0.03 -0.02 0.22 -0.16 -0.17 + 27 1 -0.01 0.04 -0.05 -0.05 0.01 0.02 -0.11 0.15 0.22 + 28 1 -0.40 0.68 -0.09 0.28 -0.68 0.08 0.15 -0.11 -0.12 + 25 26 27 + A A A + Frequencies -- 638.7371 673.5489 676.5783 + Red. masses -- 2.8421 4.0000 3.0297 + Frc consts -- 0.6832 1.0692 0.8171 + IR Inten -- 86.5038 11.3575 10.5252 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.10 0.12 -0.04 -0.02 0.02 -0.01 0.04 -0.01 -0.07 + 2 6 0.05 -0.04 0.01 0.01 -0.01 0.01 -0.01 -0.05 0.06 + 3 6 0.11 -0.07 -0.01 0.01 -0.02 -0.02 0.01 0.00 -0.01 + 4 6 0.11 -0.01 -0.01 0.04 0.12 0.24 0.02 0.01 0.00 + 5 6 -0.03 -0.11 0.08 -0.01 -0.07 -0.16 0.01 -0.01 0.00 + 6 6 0.09 0.05 -0.02 -0.03 -0.06 -0.18 0.00 0.01 -0.01 + 7 6 -0.10 -0.01 -0.01 0.03 0.08 0.20 0.01 -0.01 0.01 + 8 1 -0.07 -0.10 0.08 -0.07 -0.20 -0.46 -0.01 -0.01 0.00 + 9 6 0.05 0.15 -0.10 0.02 0.10 0.19 0.00 0.01 0.00 + 10 1 0.00 -0.02 0.08 -0.07 -0.19 -0.44 -0.01 0.00 0.00 + 11 6 -0.10 0.02 0.02 -0.03 -0.09 -0.15 -0.02 0.00 0.00 + 12 1 -0.01 0.08 -0.06 0.00 -0.04 -0.04 0.02 0.00 -0.01 + 13 1 0.10 0.14 -0.09 0.03 -0.02 -0.03 0.02 0.01 -0.01 + 14 1 -0.05 -0.11 0.11 -0.06 -0.20 -0.40 -0.02 -0.01 0.00 + 15 7 -0.04 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.00 + 16 8 -0.02 -0.04 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 + 17 6 0.05 0.01 0.01 0.01 0.00 0.01 -0.02 0.19 -0.12 + 18 6 0.03 0.02 0.03 0.00 0.01 0.01 -0.01 -0.12 0.07 + 19 6 -0.01 -0.02 -0.04 0.01 0.00 -0.01 -0.01 -0.10 0.09 + 20 6 0.01 0.04 0.06 0.00 0.00 0.01 0.00 0.14 -0.11 + 21 1 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.37 0.25 + 22 6 -0.04 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.15 -0.09 + 23 1 -0.03 -0.03 -0.04 -0.01 0.01 -0.01 0.00 -0.38 0.28 + 24 6 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.11 0.07 + 25 1 0.04 0.04 0.06 0.01 0.00 0.01 0.00 -0.10 0.04 + 26 1 0.00 0.01 0.03 0.01 0.00 0.00 -0.02 -0.11 0.04 + 27 1 -0.02 -0.03 -0.05 -0.01 0.00 -0.01 0.02 -0.35 0.23 + 28 1 0.25 -0.79 0.18 0.02 -0.14 0.06 -0.25 0.06 0.36 + 28 29 30 + A A A + Frequencies -- 693.7185 754.7995 756.3668 + Red. masses -- 1.3608 1.8930 1.4733 + Frc consts -- 0.3858 0.6354 0.4966 + IR Inten -- 54.2928 46.2137 45.4623 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.08 -0.02 0.12 -0.04 -0.03 -0.03 -0.01 -0.01 -0.02 + 2 6 0.01 0.02 -0.05 -0.03 0.00 -0.03 -0.01 0.00 -0.02 + 3 6 0.01 -0.01 0.01 0.04 -0.03 -0.01 0.03 -0.01 0.03 + 4 6 0.01 0.00 0.00 -0.03 0.02 0.07 -0.03 -0.05 -0.09 + 5 6 0.00 -0.01 0.00 -0.04 0.03 -0.05 -0.02 0.04 0.04 + 6 6 0.00 0.02 0.00 -0.01 -0.07 0.00 0.00 -0.01 0.05 + 7 6 0.00 -0.01 0.01 -0.05 0.04 -0.04 -0.03 0.04 0.02 + 8 1 -0.01 -0.01 -0.01 0.03 0.11 0.15 -0.03 -0.10 -0.25 + 9 6 0.00 0.01 0.00 -0.01 -0.07 0.01 0.00 -0.01 0.04 + 10 1 -0.01 -0.01 -0.04 0.04 0.05 0.16 -0.01 -0.12 -0.21 + 11 6 -0.01 0.00 0.00 0.05 -0.01 -0.05 0.04 0.04 0.06 + 12 1 0.01 -0.01 -0.01 -0.09 0.11 0.27 -0.11 -0.18 -0.38 + 13 1 0.02 0.00 -0.03 -0.06 0.08 0.28 -0.09 -0.20 -0.36 + 14 1 -0.01 -0.02 -0.02 0.10 0.16 0.31 -0.02 -0.23 -0.49 + 15 7 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00 0.02 0.00 + 16 8 -0.01 -0.01 0.00 0.03 0.03 0.00 0.02 0.02 -0.01 + 17 6 0.01 0.04 -0.03 0.04 -0.05 0.06 0.02 -0.03 0.03 + 18 6 0.01 -0.02 0.02 0.00 0.07 0.04 0.00 0.03 0.01 + 19 6 0.01 -0.03 0.00 0.04 0.01 -0.05 0.01 0.01 -0.02 + 20 6 0.00 0.04 0.00 0.00 0.06 0.05 0.00 0.03 0.02 + 21 1 -0.01 -0.10 0.05 -0.03 -0.15 0.13 -0.01 -0.08 0.07 + 22 6 0.00 0.03 -0.03 0.05 0.00 -0.05 0.02 0.00 -0.02 + 23 1 0.00 -0.11 0.06 -0.01 -0.19 0.08 0.00 -0.09 0.05 + 24 6 -0.01 -0.02 0.01 -0.06 0.03 -0.05 -0.02 0.02 -0.03 + 25 1 0.02 -0.04 0.05 0.10 -0.25 0.24 0.04 -0.14 0.12 + 26 1 0.01 -0.05 0.04 0.11 -0.28 0.20 0.04 -0.15 0.11 + 27 1 -0.01 -0.10 0.05 -0.05 -0.37 0.20 -0.02 -0.20 0.11 + 28 1 0.42 0.14 -0.85 -0.02 -0.14 0.02 -0.02 -0.09 0.06 + 31 32 33 + A A A + Frequencies -- 767.0920 813.7096 853.0625 + Red. masses -- 2.4509 6.0821 1.2429 + Frc consts -- 0.8497 2.3727 0.5329 + IR Inten -- 19.2068 38.9545 0.4870 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.06 0.06 0.05 -0.01 0.13 0.07 0.00 0.00 0.00 + 2 6 0.06 0.06 -0.02 0.25 -0.08 0.01 0.00 0.00 0.00 + 3 6 -0.06 0.04 -0.01 0.24 -0.15 -0.03 0.00 0.00 0.00 + 4 6 0.03 0.01 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 + 5 6 0.04 -0.05 0.01 -0.10 0.11 -0.04 -0.01 -0.04 -0.07 + 6 6 0.00 0.06 -0.03 -0.02 -0.10 0.04 0.01 0.03 0.06 + 7 6 0.06 -0.05 0.02 -0.16 0.12 -0.04 -0.01 -0.03 -0.06 + 8 1 0.00 -0.03 0.03 -0.04 0.10 -0.05 0.06 0.23 0.49 + 9 6 0.01 0.06 -0.03 -0.03 -0.15 0.07 0.01 0.03 0.06 + 10 1 -0.02 0.03 0.00 0.03 -0.05 0.05 -0.05 -0.21 -0.43 + 11 6 -0.06 -0.02 0.01 0.11 0.02 -0.03 0.00 0.00 0.01 + 12 1 0.13 0.02 0.01 -0.33 -0.02 0.06 0.04 0.18 0.39 + 13 1 0.10 0.05 -0.01 -0.21 -0.08 0.11 -0.05 -0.21 -0.43 + 14 1 -0.06 0.01 0.04 0.13 0.01 0.04 0.00 -0.02 -0.05 + 15 7 0.01 -0.05 0.00 -0.05 0.09 0.00 0.00 0.00 0.00 + 16 8 -0.04 -0.03 0.01 0.05 0.03 -0.01 0.00 0.00 0.00 + 17 6 -0.04 -0.14 0.07 -0.02 0.02 -0.02 0.00 0.00 0.00 + 18 6 0.01 0.00 -0.11 0.00 -0.08 -0.11 0.00 0.01 -0.01 + 19 6 -0.06 0.07 0.00 -0.12 0.06 0.09 0.00 -0.01 0.01 + 20 6 0.00 -0.03 -0.09 -0.01 -0.11 -0.16 0.00 0.01 -0.01 + 21 1 0.03 -0.20 0.06 0.05 -0.04 -0.07 0.00 -0.08 0.05 + 22 6 -0.08 0.05 0.04 -0.19 0.06 0.10 0.00 -0.01 0.01 + 23 1 0.00 -0.15 0.14 -0.05 0.04 0.10 0.00 0.08 -0.05 + 24 6 0.07 0.09 -0.02 0.12 0.02 0.05 0.00 0.00 0.00 + 25 1 -0.13 -0.40 0.16 -0.24 -0.05 -0.17 0.00 -0.08 0.05 + 26 1 -0.14 -0.38 0.21 -0.34 -0.02 -0.08 0.00 0.07 -0.05 + 27 1 0.07 -0.45 0.33 0.13 0.07 -0.03 0.00 0.00 0.00 + 28 1 0.02 0.07 0.12 0.22 -0.14 -0.07 0.00 -0.02 0.02 + 34 35 36 + A A A + Frequencies -- 854.8184 915.2558 919.6738 + Red. masses -- 1.2445 1.3060 1.3183 + Frc consts -- 0.5358 0.6446 0.6569 + IR Inten -- 0.2321 1.1845 1.1112 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 + 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 + 4 6 0.00 0.00 0.00 0.01 0.02 0.04 0.00 0.00 0.00 + 5 6 0.00 -0.01 -0.01 -0.01 -0.04 -0.08 0.00 0.00 0.01 + 6 6 0.00 0.01 0.01 -0.01 -0.03 -0.07 0.00 0.00 0.01 + 7 6 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 + 8 1 0.01 0.04 0.09 0.06 0.24 0.51 -0.01 -0.02 -0.04 + 9 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 + 10 1 -0.01 -0.04 -0.08 0.06 0.25 0.50 0.00 -0.02 -0.04 + 11 6 0.00 0.00 0.00 0.01 0.04 0.09 0.00 0.00 -0.01 + 12 1 0.01 0.03 0.07 -0.02 -0.07 -0.15 0.00 0.01 0.01 + 13 1 -0.01 -0.04 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 + 14 1 0.00 -0.01 -0.01 -0.06 -0.23 -0.49 0.00 0.02 0.04 + 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 + 18 6 0.00 -0.06 0.04 0.00 -0.01 0.00 0.00 -0.07 0.05 + 19 6 0.00 0.07 -0.04 0.00 -0.01 0.00 0.00 -0.08 0.05 + 20 6 0.00 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 21 1 0.01 0.41 -0.25 0.00 0.04 -0.02 0.02 0.50 -0.29 + 22 6 0.00 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 + 23 1 0.00 -0.43 0.28 0.00 0.04 -0.02 0.01 0.47 -0.31 + 24 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.08 -0.05 + 25 1 -0.01 0.41 -0.27 0.00 -0.01 0.01 0.00 -0.03 0.01 + 26 1 0.01 -0.39 0.25 0.00 -0.01 0.00 0.00 -0.10 0.07 + 27 1 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 -0.46 0.30 + 28 1 -0.01 0.00 0.01 0.01 0.02 -0.02 0.00 0.01 -0.02 + 37 38 39 + A A A + Frequencies -- 951.4033 952.8712 961.3044 + Red. masses -- 1.3192 1.3133 1.1601 + Frc consts -- 0.7035 0.7025 0.6316 + IR Inten -- 0.2325 0.2147 0.0852 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 + 5 6 0.00 0.00 -0.01 0.01 0.03 0.06 0.00 0.00 0.00 + 6 6 0.00 0.00 0.01 -0.01 -0.04 -0.07 0.00 0.00 0.00 + 7 6 0.00 0.01 0.01 -0.01 -0.04 -0.09 0.00 0.00 0.01 + 8 1 0.01 0.02 0.05 -0.05 -0.19 -0.40 0.00 0.01 0.02 + 9 6 0.00 0.00 -0.01 0.01 0.03 0.06 0.00 0.00 0.01 + 10 1 -0.01 -0.03 -0.05 0.05 0.19 0.40 0.00 0.01 0.02 + 11 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.01 + 12 1 -0.01 -0.03 -0.07 0.06 0.27 0.56 0.00 -0.02 -0.04 + 13 1 0.01 0.02 0.05 -0.04 -0.15 -0.32 -0.01 -0.02 -0.05 + 14 1 0.00 0.01 0.01 -0.02 -0.08 -0.17 0.01 0.02 0.05 + 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 + 18 6 0.00 0.07 -0.04 0.00 0.01 -0.01 0.00 -0.02 0.01 + 19 6 0.00 -0.07 0.04 0.00 -0.01 0.01 0.00 -0.01 0.00 + 20 6 0.00 -0.06 0.04 0.00 -0.01 0.00 0.00 0.06 -0.04 + 21 1 -0.02 -0.39 0.23 0.00 -0.05 0.03 0.01 0.29 -0.17 + 22 6 0.00 0.08 -0.05 0.00 0.01 -0.01 0.00 0.04 -0.02 + 23 1 0.00 0.41 -0.26 0.00 0.05 -0.03 0.00 0.16 -0.11 + 24 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.06 0.04 + 25 1 0.00 0.35 -0.22 0.00 0.04 -0.02 0.00 -0.48 0.31 + 26 1 0.00 -0.49 0.31 0.00 -0.07 0.04 0.00 -0.36 0.24 + 27 1 0.00 0.09 -0.06 0.00 0.02 -0.02 -0.01 0.47 -0.30 + 28 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 + 40 41 42 + A A A + Frequencies -- 962.7056 1018.2194 1019.8949 + Red. masses -- 1.1633 6.1873 6.2351 + Frc consts -- 0.6353 3.7795 3.8212 + IR Inten -- 0.3342 0.2346 0.6439 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.07 0.35 -0.18 0.00 0.00 0.00 + 6 6 0.00 0.02 0.03 0.28 -0.26 0.10 0.00 0.00 0.00 + 7 6 -0.01 -0.02 -0.04 0.04 -0.04 0.02 0.00 0.00 0.00 + 8 1 -0.01 -0.06 -0.13 0.02 0.40 -0.15 0.00 0.00 0.00 + 9 6 -0.01 -0.03 -0.07 0.00 0.06 -0.03 0.00 0.00 0.00 + 10 1 -0.04 -0.16 -0.33 0.23 -0.35 0.09 0.00 -0.01 -0.01 + 11 6 0.01 0.03 0.06 -0.36 -0.09 0.08 0.00 0.00 0.00 + 12 1 0.04 0.16 0.35 0.00 -0.07 0.01 0.00 0.00 0.00 + 13 1 0.07 0.26 0.55 -0.02 0.06 0.00 0.00 0.00 0.01 + 14 1 -0.05 -0.23 -0.48 -0.37 -0.10 0.08 0.00 0.00 0.00 + 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 + 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.31 -0.13 -0.20 + 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.22 0.34 + 20 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.06 + 21 1 0.00 0.04 -0.02 0.00 -0.01 0.00 0.28 -0.18 -0.26 + 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.04 + 23 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.25 0.35 + 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.35 -0.09 -0.14 + 25 1 0.00 -0.05 0.03 0.00 0.00 0.00 -0.02 0.02 0.05 + 26 1 0.00 -0.03 0.02 0.00 0.00 0.00 0.01 -0.05 -0.04 + 27 1 0.00 0.04 -0.03 0.00 0.00 0.00 -0.35 -0.09 -0.16 + 28 1 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 + 43 44 45 + A A A + Frequencies -- 1058.0316 1060.6284 1116.9407 + Red. masses -- 2.5601 2.2805 1.6523 + Frc consts -- 1.6885 1.5115 1.2145 + IR Inten -- 2.8460 5.0542 9.2222 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 + 3 6 0.00 0.03 0.00 0.01 -0.01 0.00 -0.02 -0.02 0.00 + 4 6 0.06 0.01 -0.01 -0.01 0.00 0.00 -0.04 -0.05 0.03 + 5 6 0.06 -0.04 0.01 -0.03 0.02 -0.01 0.05 0.03 -0.02 + 6 6 0.04 0.06 -0.03 -0.02 -0.02 0.01 -0.07 0.02 0.00 + 7 6 -0.09 0.17 -0.07 0.03 -0.06 0.03 -0.02 0.02 -0.01 + 8 1 0.34 -0.11 0.00 -0.14 0.05 0.00 0.35 -0.04 -0.02 + 9 6 0.02 -0.18 0.09 -0.01 0.07 -0.03 0.04 0.05 -0.03 + 10 1 0.23 0.23 -0.15 -0.10 -0.10 0.06 -0.18 -0.07 0.07 + 11 6 -0.13 -0.03 0.03 0.05 0.01 -0.01 0.00 -0.05 0.02 + 12 1 0.15 0.41 -0.21 -0.08 -0.16 0.08 -0.09 -0.03 0.02 + 13 1 0.36 -0.28 0.09 -0.15 0.11 -0.03 0.24 0.00 -0.03 + 14 1 -0.15 -0.03 0.04 0.06 0.01 -0.01 0.09 -0.32 0.14 + 15 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 + 16 8 -0.02 -0.02 0.01 0.01 0.00 0.00 0.02 0.02 -0.01 + 17 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.03 -0.03 -0.04 + 18 6 -0.01 -0.02 -0.03 -0.02 -0.04 -0.06 -0.09 0.00 0.00 + 19 6 -0.03 0.00 0.01 -0.07 0.02 0.03 0.06 0.04 0.05 + 20 6 -0.02 0.04 0.07 -0.05 0.09 0.15 0.02 0.03 0.05 + 21 1 -0.07 -0.05 -0.11 -0.19 -0.14 -0.28 -0.28 -0.11 -0.22 + 22 6 0.05 -0.04 -0.06 0.10 -0.08 -0.13 -0.06 0.01 0.02 + 23 1 -0.16 0.02 0.02 -0.38 0.04 0.05 0.37 0.02 0.03 + 24 6 0.05 0.02 0.02 0.12 0.03 0.05 0.03 -0.03 -0.05 + 25 1 -0.17 0.05 0.09 -0.42 0.11 0.19 0.19 0.02 0.05 + 26 1 -0.03 -0.10 -0.16 -0.11 -0.26 -0.39 -0.19 -0.08 -0.13 + 27 1 0.05 0.02 0.04 0.13 0.04 0.06 0.19 -0.22 -0.34 + 28 1 0.00 0.02 0.01 0.01 0.01 0.01 0.01 0.00 0.00 + 46 47 48 + A A A + Frequencies -- 1117.4303 1141.4197 1195.2228 + Red. masses -- 1.6230 3.4049 1.0898 + Frc consts -- 1.1940 2.6136 0.9172 + IR Inten -- 8.7555 14.6165 0.0080 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.03 0.02 0.02 0.00 0.00 0.00 + 2 6 -0.01 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 + 3 6 0.01 0.01 0.00 0.04 0.17 -0.02 0.00 0.00 0.00 + 4 6 0.01 0.05 -0.02 0.30 0.05 -0.06 0.00 0.00 0.00 + 5 6 -0.07 -0.05 0.03 0.03 0.06 -0.03 0.00 0.00 0.00 + 6 6 0.09 -0.02 0.00 -0.03 -0.02 0.02 0.00 0.00 0.00 + 7 6 0.04 -0.03 0.01 -0.11 0.04 0.00 0.00 0.00 0.00 + 8 1 -0.39 0.03 0.03 -0.15 0.12 -0.04 0.00 0.00 0.00 + 9 6 -0.03 -0.06 0.03 -0.06 -0.04 0.03 0.00 0.00 0.00 + 10 1 0.27 0.13 -0.11 -0.39 -0.38 0.23 0.00 0.00 0.00 + 11 6 -0.01 0.06 -0.03 0.07 -0.02 0.00 0.00 0.00 0.00 + 12 1 0.16 0.07 -0.05 -0.39 -0.21 0.14 0.00 0.00 0.00 + 13 1 -0.25 -0.01 0.04 -0.24 0.00 0.03 0.00 0.00 0.00 + 14 1 -0.12 0.40 -0.17 0.12 -0.17 0.06 0.00 0.00 0.00 + 15 7 0.01 -0.01 0.00 0.04 -0.04 -0.01 0.00 0.00 0.00 + 16 8 -0.02 -0.02 0.00 -0.12 -0.12 0.03 0.00 0.00 0.00 + 17 6 0.01 -0.02 -0.03 -0.09 -0.03 -0.03 -0.01 0.00 0.01 + 18 6 -0.08 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 + 19 6 0.05 0.03 0.04 0.02 0.00 -0.01 -0.01 0.00 0.00 + 20 6 0.02 0.03 0.04 0.02 0.02 0.03 -0.04 0.00 0.00 + 21 1 -0.22 -0.08 -0.18 0.00 0.04 0.03 0.08 0.06 0.10 + 22 6 -0.05 0.01 0.02 0.02 0.00 0.00 0.03 0.02 0.03 + 23 1 0.31 0.01 0.02 0.20 -0.02 -0.02 -0.20 0.02 0.02 + 24 6 0.03 -0.03 -0.04 -0.01 -0.01 -0.01 0.03 -0.03 -0.05 + 25 1 0.17 0.02 0.04 0.15 0.01 0.02 -0.46 0.02 0.04 + 26 1 -0.15 -0.07 -0.10 0.06 0.03 0.04 0.31 0.23 0.35 + 27 1 0.15 -0.18 -0.28 0.02 -0.05 -0.07 0.28 -0.33 -0.51 + 28 1 0.01 0.01 -0.01 0.00 0.08 0.03 0.00 0.00 0.00 + 49 50 51 + A A A + Frequencies -- 1195.9477 1215.7300 1221.2436 + Red. masses -- 1.0892 2.1770 1.4331 + Frc consts -- 0.9179 1.8958 1.2593 + IR Inten -- 0.0524 7.1712 1.1325 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.04 -0.07 -0.05 -0.02 -0.03 -0.02 + 2 6 0.00 0.00 0.00 -0.07 0.03 0.00 -0.03 0.01 0.00 + 3 6 0.00 0.00 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 + 4 6 0.00 -0.01 0.00 0.05 0.02 -0.01 0.02 0.01 -0.01 + 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 + 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 -0.01 + 7 6 -0.03 -0.03 0.02 -0.01 0.01 0.00 -0.02 -0.01 0.01 + 8 1 0.19 -0.05 0.00 -0.07 0.02 0.00 0.22 -0.05 0.00 + 9 6 0.04 -0.01 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 + 10 1 -0.10 -0.10 0.06 -0.10 -0.10 0.06 0.13 0.12 -0.07 + 11 6 -0.02 0.05 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 + 12 1 -0.35 -0.32 0.19 -0.01 0.01 -0.01 -0.17 -0.15 0.09 + 13 1 0.47 -0.12 0.00 0.01 -0.02 0.01 -0.25 0.05 0.00 + 14 1 -0.19 0.58 -0.25 0.01 -0.02 0.01 0.00 -0.02 0.01 + 15 7 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 + 16 8 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 + 17 6 0.00 0.00 0.00 0.25 0.06 0.08 0.11 0.03 0.04 + 18 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.05 0.03 0.04 + 19 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.06 0.00 0.00 + 20 6 0.00 0.00 0.00 -0.01 -0.04 -0.06 -0.07 -0.02 -0.03 + 21 1 0.00 0.00 0.00 -0.36 -0.26 -0.47 0.20 0.12 0.22 + 22 6 0.00 0.00 0.00 -0.05 0.03 0.04 -0.06 -0.01 -0.02 + 23 1 0.00 0.00 0.00 -0.62 0.06 0.09 0.29 -0.01 -0.01 + 24 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 + 25 1 0.00 0.00 0.00 0.13 -0.05 -0.07 -0.56 0.01 0.01 + 26 1 0.00 0.00 0.00 -0.03 0.05 0.08 -0.32 -0.20 -0.32 + 27 1 0.00 0.00 0.00 0.02 0.01 0.02 0.01 -0.02 -0.03 + 28 1 0.00 0.00 0.00 -0.07 -0.05 -0.06 -0.03 -0.02 -0.03 + 52 53 54 + A A A + Frequencies -- 1221.5297 1351.7321 1352.8087 + Red. masses -- 1.1599 2.0310 1.8957 + Frc consts -- 1.0197 2.1865 2.0441 + IR Inten -- 0.5151 2.8564 3.5061 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 + 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 + 3 6 0.01 0.00 0.00 0.04 0.02 -0.01 0.02 0.00 0.00 + 4 6 -0.01 0.00 0.00 -0.09 0.17 -0.07 -0.05 0.11 -0.05 + 5 6 0.05 -0.01 0.00 0.03 -0.03 0.01 0.02 -0.02 0.01 + 6 6 0.04 0.03 -0.02 -0.01 -0.05 0.02 -0.01 -0.03 0.02 + 7 6 -0.03 -0.03 0.02 -0.04 -0.07 0.04 -0.03 -0.05 0.03 + 8 1 0.45 -0.12 0.00 0.45 -0.15 0.02 0.30 -0.10 0.01 + 9 6 -0.04 0.01 0.00 0.08 -0.03 0.00 0.06 -0.02 0.00 + 10 1 0.33 0.30 -0.19 -0.25 -0.28 0.16 -0.18 -0.19 0.11 + 11 6 -0.01 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 -0.01 + 12 1 -0.29 -0.27 0.16 0.24 0.19 -0.11 0.16 0.13 -0.08 + 13 1 -0.44 0.11 0.00 -0.26 0.06 0.00 -0.19 0.04 0.00 + 14 1 0.00 -0.02 0.01 -0.02 0.06 -0.03 -0.02 0.05 -0.02 + 15 7 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 + 16 8 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.00 + 17 6 -0.03 -0.01 -0.01 0.04 -0.07 -0.11 -0.07 0.10 0.14 + 18 6 -0.02 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.02 -0.03 + 19 6 -0.02 0.00 0.00 -0.02 0.01 0.02 0.02 -0.02 -0.02 + 20 6 0.03 0.00 0.01 -0.06 0.01 0.02 0.08 -0.01 -0.02 + 21 1 -0.10 -0.07 -0.12 0.19 0.16 0.26 -0.25 -0.21 -0.35 + 22 6 0.02 0.01 0.01 0.03 0.03 0.04 -0.04 -0.04 -0.06 + 23 1 -0.16 0.01 0.01 -0.31 0.03 0.05 0.44 -0.04 -0.07 + 24 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.02 + 25 1 0.24 -0.01 -0.01 0.23 0.00 0.00 -0.32 0.00 0.01 + 26 1 0.13 0.09 0.14 -0.14 -0.09 -0.14 0.20 0.13 0.20 + 27 1 0.00 0.01 0.01 0.03 -0.03 -0.06 -0.04 0.05 0.08 + 28 1 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 + 55 56 57 + A A A + Frequencies -- 1381.5776 1382.0123 1406.0167 + Red. masses -- 2.4203 2.9717 5.9909 + Frc consts -- 2.7219 3.3441 6.9779 + IR Inten -- 12.1761 1.4569 44.0527 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 + 3 6 0.06 0.05 -0.02 0.01 0.00 0.00 0.33 0.25 -0.08 + 4 6 -0.06 0.04 -0.01 -0.01 0.01 0.00 -0.20 -0.14 0.08 + 5 6 0.16 -0.03 0.00 0.02 0.00 0.00 -0.19 0.05 0.00 + 6 6 -0.14 -0.12 0.07 -0.02 -0.02 0.01 -0.01 -0.01 0.00 + 7 6 -0.05 -0.05 0.03 -0.01 -0.01 0.00 0.11 0.00 -0.01 + 8 1 -0.45 0.13 -0.01 -0.06 0.02 0.00 0.48 -0.14 0.00 + 9 6 0.09 0.00 -0.01 0.01 0.00 0.00 -0.08 0.09 -0.03 + 10 1 0.39 0.37 -0.22 0.05 0.05 -0.03 0.18 0.18 -0.10 + 11 6 -0.05 0.15 -0.07 -0.01 0.02 -0.01 0.05 -0.09 0.03 + 12 1 -0.13 -0.12 0.07 -0.01 -0.01 0.01 0.25 0.12 -0.08 + 13 1 0.28 -0.06 -0.01 0.03 -0.01 0.00 0.39 -0.01 -0.04 + 14 1 0.12 -0.37 0.16 0.02 -0.05 0.02 0.00 0.10 -0.05 + 15 7 0.02 0.01 -0.01 0.00 0.00 0.00 0.13 0.06 -0.03 + 16 8 -0.04 -0.04 0.01 0.00 0.00 0.00 -0.19 -0.19 0.05 + 17 6 0.00 0.00 -0.01 -0.04 0.06 0.08 0.00 0.01 0.01 + 18 6 0.01 0.01 0.01 -0.12 -0.09 -0.14 0.00 0.00 0.00 + 19 6 -0.02 0.00 0.00 0.22 -0.01 -0.01 0.01 0.00 0.00 + 20 6 -0.01 0.00 0.00 0.12 -0.01 -0.01 0.01 0.00 0.00 + 21 1 -0.04 -0.02 -0.05 0.28 0.20 0.35 -0.03 0.00 -0.03 + 22 6 0.01 0.00 0.01 -0.08 -0.05 -0.07 -0.01 0.00 -0.01 + 23 1 0.07 0.00 -0.01 -0.53 0.04 0.06 0.01 0.00 0.00 + 24 6 0.01 -0.01 -0.02 -0.09 0.10 0.16 0.00 0.00 0.00 + 25 1 -0.03 0.00 0.00 0.17 -0.01 -0.02 -0.05 0.00 0.00 + 26 1 0.02 0.01 0.02 -0.15 -0.09 -0.15 0.01 0.01 0.01 + 27 1 -0.02 0.03 0.04 0.18 -0.22 -0.35 -0.01 0.01 0.01 + 28 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 + 58 59 60 + A A A + Frequencies -- 1495.8091 1496.6973 1542.2039 + Red. masses -- 2.2153 2.2234 2.1407 + Frc consts -- 2.9203 2.9345 2.9998 + IR Inten -- 3.8602 15.2344 13.9738 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 + 2 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 + 3 6 0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 + 4 6 0.03 -0.09 0.04 -0.04 0.10 -0.04 0.00 0.00 0.00 + 5 6 0.04 0.05 -0.03 -0.05 -0.06 0.03 0.00 0.00 0.00 + 6 6 -0.08 0.01 0.00 0.09 -0.02 0.00 0.00 0.00 0.00 + 7 6 -0.10 -0.03 0.03 0.11 0.04 -0.03 0.00 0.00 0.00 + 8 1 -0.07 0.10 -0.03 0.10 -0.11 0.04 0.00 0.00 0.00 + 9 6 0.10 0.02 -0.02 -0.11 -0.02 0.02 0.00 0.00 0.00 + 10 1 0.05 0.15 -0.07 -0.05 -0.16 0.08 0.00 0.00 0.00 + 11 6 0.02 -0.06 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 + 12 1 0.17 0.23 -0.13 -0.18 -0.25 0.14 0.00 0.00 0.00 + 13 1 -0.25 0.12 -0.03 0.29 -0.13 0.03 0.00 0.00 0.00 + 14 1 -0.12 0.37 -0.16 0.13 -0.41 0.17 0.00 -0.01 0.00 + 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 -0.05 0.06 0.08 -0.05 0.05 0.08 -0.12 -0.03 -0.05 + 18 6 0.09 0.00 -0.01 0.08 0.00 -0.01 0.03 0.06 0.10 + 19 6 -0.04 -0.04 -0.06 -0.04 -0.03 -0.05 0.12 -0.03 -0.05 + 20 6 -0.11 -0.02 -0.04 -0.10 -0.02 -0.03 0.13 -0.02 -0.04 + 21 1 -0.02 -0.10 -0.15 -0.01 -0.08 -0.13 -0.32 -0.18 -0.29 + 22 6 0.10 0.03 0.05 0.09 0.03 0.04 0.04 0.08 0.12 + 23 1 0.11 -0.06 -0.09 0.11 -0.05 -0.08 -0.47 0.00 -0.01 + 24 6 -0.03 0.04 0.06 -0.03 0.03 0.05 -0.08 -0.03 -0.05 + 25 1 0.31 -0.05 -0.08 0.28 -0.05 -0.07 -0.47 0.00 0.00 + 26 1 -0.15 -0.17 -0.26 -0.13 -0.15 -0.23 -0.32 -0.18 -0.28 + 27 1 0.19 -0.23 -0.36 0.17 -0.21 -0.32 -0.13 0.00 -0.01 + 28 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.03 0.02 0.02 + 61 62 63 + A A A + Frequencies -- 1549.2719 1637.8142 1640.0401 + Red. masses -- 2.3241 5.2717 5.3440 + Frc consts -- 3.2867 8.3317 8.4688 + IR Inten -- 15.3530 5.8729 2.6482 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 + 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 + 3 6 -0.06 -0.03 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 + 4 6 0.15 0.04 -0.04 0.06 -0.24 0.10 -0.01 0.03 -0.01 + 5 6 -0.10 0.07 -0.02 -0.15 0.12 -0.04 0.02 -0.02 0.01 + 6 6 -0.04 -0.10 0.05 0.04 0.18 -0.09 -0.01 -0.03 0.01 + 7 6 -0.07 -0.13 0.07 0.02 -0.18 0.08 0.00 0.03 -0.01 + 8 1 0.47 -0.07 -0.02 0.28 0.02 -0.04 -0.04 -0.01 0.01 + 9 6 -0.13 0.05 -0.01 0.14 -0.17 0.07 -0.02 0.02 -0.01 + 10 1 0.35 0.24 -0.15 -0.30 -0.12 0.09 0.04 0.02 -0.01 + 11 6 0.09 0.05 -0.03 -0.12 0.32 -0.14 0.01 -0.05 0.02 + 12 1 0.35 0.25 -0.16 0.20 -0.04 -0.01 -0.03 0.00 0.00 + 13 1 0.47 -0.09 -0.01 -0.25 -0.10 0.07 0.03 0.02 -0.01 + 14 1 0.14 -0.03 0.00 0.14 -0.47 0.21 -0.02 0.06 -0.03 + 15 7 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 16 8 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 0.00 0.00 0.00 -0.01 0.02 0.03 -0.10 0.14 0.20 + 18 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.11 -0.17 + 19 6 0.00 0.00 0.00 0.03 -0.01 -0.01 0.17 -0.06 -0.09 + 20 6 0.00 0.00 0.00 -0.03 0.01 0.02 -0.16 0.09 0.14 + 21 1 0.00 0.00 0.00 0.04 0.01 0.02 0.28 0.09 0.15 + 22 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.10 0.16 + 23 1 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.27 -0.04 -0.06 + 24 6 0.00 0.00 0.00 0.03 -0.02 -0.04 0.16 -0.18 -0.28 + 25 1 0.00 0.00 0.00 0.04 0.01 0.02 0.23 0.08 0.13 + 26 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.21 0.00 0.00 + 27 1 0.00 0.00 0.01 -0.03 0.04 0.06 -0.20 0.27 0.42 + 28 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 + 64 65 66 + A A A + Frequencies -- 1662.2632 1663.6832 1862.6054 + Red. masses -- 5.4783 5.5061 7.2584 + Frc consts -- 8.9186 8.9791 14.8365 + IR Inten -- 8.5905 0.6308 23.0994 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.21 -0.31 -0.21 + 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.38 0.36 0.28 + 3 6 0.03 0.01 -0.01 -0.01 -0.01 0.00 -0.07 0.00 0.01 + 4 6 -0.18 -0.06 0.05 0.04 0.02 -0.01 0.01 -0.01 0.00 + 5 6 0.28 0.01 -0.04 -0.06 0.00 0.01 0.00 0.00 0.00 + 6 6 0.24 0.13 -0.09 -0.06 -0.03 0.02 0.00 0.00 0.00 + 7 6 -0.24 -0.13 0.09 0.06 0.03 -0.02 0.00 0.00 0.00 + 8 1 -0.32 0.18 -0.04 0.07 -0.04 0.01 0.00 0.01 0.00 + 9 6 -0.27 0.00 0.03 0.06 0.00 -0.01 0.00 0.00 0.00 + 10 1 -0.20 -0.29 0.16 0.05 0.07 -0.04 -0.01 0.00 0.01 + 11 6 0.13 0.04 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.00 + 12 1 0.19 0.28 -0.15 -0.05 -0.06 0.03 0.00 0.00 0.00 + 13 1 0.30 -0.15 0.04 -0.06 0.04 -0.01 0.00 0.00 0.00 + 14 1 0.15 0.03 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 + 15 7 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.04 -0.02 + 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 + 17 6 -0.04 -0.01 -0.01 -0.16 -0.05 -0.08 -0.12 -0.03 -0.05 + 18 6 0.05 0.02 0.04 0.23 0.10 0.16 0.00 0.00 0.00 + 19 6 0.07 0.01 0.01 0.28 0.03 0.05 0.00 0.00 0.00 + 20 6 -0.07 -0.01 -0.01 -0.28 -0.03 -0.04 0.01 0.00 0.00 + 21 1 -0.03 -0.04 -0.07 -0.16 -0.19 -0.30 -0.02 0.00 -0.01 + 22 6 -0.05 -0.02 -0.03 -0.22 -0.10 -0.16 0.01 0.00 0.01 + 23 1 -0.08 0.02 0.02 -0.33 0.07 0.11 -0.01 -0.01 0.00 + 24 6 0.03 0.01 0.01 0.13 0.04 0.06 0.00 0.00 0.00 + 25 1 0.08 -0.01 -0.02 0.32 -0.06 -0.10 -0.01 0.00 0.00 + 26 1 0.03 0.04 0.06 0.15 0.18 0.28 0.00 0.00 0.00 + 27 1 0.03 0.01 0.02 0.15 0.03 0.05 -0.01 0.00 0.00 + 28 1 0.01 0.00 0.00 0.02 0.01 0.02 -0.34 -0.45 -0.33 + 67 68 69 + A A A + Frequencies -- 1991.6955 3209.7979 3210.7057 + Red. masses -- 13.3389 1.0859 1.0860 + Frc consts -- 31.1756 6.5916 6.5961 + IR Inten -- 330.5425 0.5257 0.5468 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 -0.03 -0.09 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 -0.32 -0.42 0.09 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 + 6 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 + 7 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.03 0.01 + 8 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.07 -0.26 0.13 + 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 + 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.06 -0.02 + 11 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.01 0.01 + 12 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.41 0.37 -0.13 + 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.10 -0.41 0.21 + 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.56 0.13 -0.13 + 15 7 0.48 0.57 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 + 16 8 -0.24 -0.18 0.06 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 18 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 + 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 + 20 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 + 21 1 0.02 0.02 0.01 0.12 -0.05 -0.08 0.00 0.00 0.00 + 22 6 0.00 0.00 0.00 -0.04 0.02 0.02 0.00 0.00 0.00 + 23 1 0.01 0.00 -0.01 0.02 0.11 0.18 0.00 0.00 0.00 + 24 6 0.00 0.00 0.00 0.05 0.01 0.02 0.00 0.00 0.00 + 25 1 0.00 0.00 0.00 0.04 0.24 0.38 0.00 0.00 0.00 + 26 1 0.00 0.00 0.00 0.47 -0.18 -0.29 0.01 0.00 0.00 + 27 1 0.00 0.00 0.00 -0.56 -0.14 -0.21 -0.01 0.00 0.00 + 28 1 0.10 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 + 70 71 72 + A A A + Frequencies -- 3218.9480 3218.9957 3228.2495 + Red. masses -- 1.0894 1.0896 1.0937 + Frc consts -- 6.6506 6.6522 6.7159 + IR Inten -- 6.9944 7.0214 19.3286 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.01 0.04 -0.02 -0.01 -0.05 0.03 + 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 + 7 6 0.00 0.00 0.00 0.03 -0.03 0.01 0.02 -0.01 0.00 + 8 1 0.00 0.01 0.00 -0.11 -0.41 0.21 0.15 0.59 -0.30 + 9 6 0.00 0.00 0.00 -0.01 -0.05 0.03 -0.01 -0.04 0.02 + 10 1 0.00 0.00 0.00 0.09 -0.08 0.03 0.09 -0.08 0.03 + 11 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.04 -0.01 0.01 + 12 1 0.00 0.00 0.00 -0.38 0.34 -0.12 -0.15 0.13 -0.05 + 13 1 0.00 -0.01 0.00 0.14 0.57 -0.29 0.10 0.40 -0.20 + 14 1 0.00 0.00 0.00 -0.19 -0.05 0.04 0.49 0.11 -0.11 + 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 18 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 19 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 20 6 -0.01 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 + 21 1 0.24 -0.09 -0.15 0.00 0.00 0.00 0.01 -0.01 -0.01 + 22 6 0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 23 1 -0.03 -0.17 -0.26 0.00 0.00 0.00 0.00 0.01 0.01 + 24 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 25 1 0.06 0.36 0.55 0.00 0.00 0.01 0.00 0.01 0.01 + 26 1 -0.48 0.19 0.30 -0.01 0.00 0.00 0.01 0.00 0.00 + 27 1 -0.11 -0.03 -0.04 0.00 0.00 0.00 0.02 0.01 0.01 + 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 73 74 75 + A A A + Frequencies -- 3228.9649 3236.1746 3236.4018 + Red. masses -- 1.0930 1.0979 1.0950 + Frc consts -- 6.7143 6.7747 6.7573 + IR Inten -- 23.5811 24.5238 14.6146 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.01 0.04 -0.02 0.00 0.01 0.00 + 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 + 7 6 0.00 0.00 0.00 -0.04 0.03 -0.01 -0.01 0.01 0.00 + 8 1 -0.01 -0.02 0.01 -0.11 -0.40 0.20 -0.02 -0.07 0.04 + 9 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 + 10 1 0.00 0.00 0.00 0.09 -0.08 0.03 0.02 -0.02 0.01 + 11 6 0.00 0.00 0.00 -0.05 -0.01 0.01 -0.01 0.00 0.00 + 12 1 0.01 -0.01 0.00 0.42 -0.38 0.13 0.08 -0.07 0.02 + 13 1 0.00 -0.01 0.01 0.06 0.24 -0.12 0.01 0.05 -0.02 + 14 1 -0.01 0.00 0.00 0.54 0.13 -0.12 0.10 0.02 -0.02 + 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 18 6 -0.03 0.01 0.02 -0.01 0.00 0.00 0.04 -0.01 -0.02 + 19 6 0.00 -0.02 -0.03 0.00 0.01 0.01 -0.01 -0.03 -0.05 + 20 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 + 21 1 0.35 -0.14 -0.22 0.07 -0.03 -0.04 -0.41 0.16 0.25 + 22 6 -0.01 0.01 0.01 -0.01 0.00 0.00 0.03 -0.01 -0.02 + 23 1 0.05 0.25 0.38 -0.02 -0.07 -0.12 0.08 0.38 0.59 + 24 6 -0.05 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 + 25 1 0.03 0.17 0.26 0.00 -0.02 -0.03 0.02 0.10 0.15 + 26 1 0.15 -0.06 -0.10 0.06 -0.02 -0.04 -0.32 0.12 0.19 + 27 1 0.61 0.15 0.23 0.02 0.00 0.01 -0.11 -0.03 -0.04 + 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 76 77 78 + A A A + Frequencies -- 3240.3638 3255.4611 3413.3759 + Red. masses -- 1.0976 1.0932 1.1193 + Frc consts -- 6.7900 6.8262 7.6835 + IR Inten -- 5.1460 2.2199 26.7961 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.05 0.05 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 0.00 0.00 -0.06 0.05 -0.02 0.00 0.00 0.00 + 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 + 9 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 + 10 1 0.00 0.00 0.00 0.71 -0.63 0.22 0.00 0.00 0.00 + 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 + 12 1 0.00 0.00 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 + 13 1 0.00 0.00 0.00 -0.05 -0.19 0.10 0.00 0.00 0.00 + 14 1 0.00 0.00 0.00 -0.06 -0.01 0.01 0.00 0.00 0.00 + 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 18 6 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 19 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 20 6 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 21 1 0.53 -0.21 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 + 22 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 23 1 0.04 0.19 0.29 0.00 0.00 0.00 0.00 0.00 0.00 + 24 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 25 1 -0.05 -0.25 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 + 26 1 -0.25 0.10 0.15 0.00 0.00 0.00 0.00 0.00 0.00 + 27 1 -0.32 -0.08 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 + 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.79 -0.39 -0.46 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 6 and mass 12.00000 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 7 and mass 14.00307 + Atom 16 has atomic number 8 and mass 15.99491 + Atom 17 has atomic number 6 and mass 12.00000 + Atom 18 has atomic number 6 and mass 12.00000 + Atom 19 has atomic number 6 and mass 12.00000 + Atom 20 has atomic number 6 and mass 12.00000 + Atom 21 has atomic number 1 and mass 1.00783 + Atom 22 has atomic number 6 and mass 12.00000 + Atom 23 has atomic number 1 and mass 1.00783 + Atom 24 has atomic number 6 and mass 12.00000 + Atom 25 has atomic number 1 and mass 1.00783 + Atom 26 has atomic number 1 and mass 1.00783 + Atom 27 has atomic number 1 and mass 1.00783 + Atom 28 has atomic number 1 and mass 1.00783 + Molecular mass: 221.08406 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 1533.315697128.963707692.41987 + X 1.00000 0.00056 0.00071 + Y -0.00058 0.99961 0.02791 + Z -0.00069 -0.02791 0.99961 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.05649 0.01215 0.01126 + Rotational constants (GHZ): 1.17702 0.25316 0.23461 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 559828.5 (Joules/Mol) + 133.80221 (Kcal/Mol) + Warning -- explicit consideration of 21 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 26.92 54.77 70.52 136.62 170.10 + (Kelvin) 209.18 226.25 261.36 375.12 400.12 + 491.75 571.02 593.39 597.71 613.36 + 673.10 696.39 714.42 768.27 819.67 + 863.70 908.80 914.35 919.00 969.09 + 973.44 998.10 1085.99 1088.24 1103.67 + 1170.75 1227.37 1229.89 1316.85 1323.20 + 1368.86 1370.97 1383.10 1385.12 1464.99 + 1467.40 1522.27 1526.01 1607.03 1607.73 + 1642.25 1719.66 1720.70 1749.16 1757.09 + 1757.51 1944.84 1946.39 1987.78 1988.40 + 2022.94 2152.13 2153.41 2218.88 2229.05 + 2356.45 2359.65 2391.62 2393.67 2679.87 + 2865.60 4618.18 4619.48 4631.34 4631.41 + 4644.73 4645.75 4656.13 4656.45 4662.15 + 4683.88 4911.08 + + Zero-point correction= 0.213227 (Hartree/Particle) + Thermal correction to Energy= 0.227589 + Thermal correction to Enthalpy= 0.228533 + Thermal correction to Gibbs Free Energy= 0.170148 + Sum of electronic and zero-point Energies= -707.045573 + Sum of electronic and thermal Energies= -707.031211 + Sum of electronic and thermal Enthalpies= -707.030267 + Sum of electronic and thermal Free Energies= -707.088652 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 142.814 55.682 122.882 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 42.083 + Rotational 0.889 2.981 32.797 + Vibrational 141.037 49.721 48.002 + Vibration 1 0.593 1.986 6.766 + Vibration 2 0.594 1.982 5.357 + Vibration 3 0.595 1.978 4.857 + Vibration 4 0.603 1.953 3.555 + Vibration 5 0.608 1.934 3.129 + Vibration 6 0.617 1.908 2.732 + Vibration 7 0.621 1.895 2.583 + Vibration 8 0.630 1.865 2.311 + Vibration 9 0.669 1.745 1.657 + Vibration 10 0.679 1.714 1.545 + Vibration 11 0.721 1.592 1.204 + Vibration 12 0.763 1.477 0.974 + Vibration 13 0.776 1.443 0.918 + Vibration 14 0.779 1.437 0.908 + Vibration 15 0.788 1.413 0.871 + Vibration 16 0.825 1.321 0.744 + Vibration 17 0.840 1.285 0.699 + Vibration 18 0.852 1.258 0.667 + Vibration 19 0.889 1.175 0.578 + Vibration 20 0.926 1.097 0.505 + Vibration 21 0.958 1.031 0.449 + Q Log10(Q) Ln(Q) + Total Bot 0.546581D-78 -78.262346 -180.205711 + Total V=0 0.653493D+20 19.815241 45.626279 + Vib (Bot) 0.128871D-92 -92.889844 -213.886770 + Vib (Bot) 1 0.110705D+02 1.044166 2.404282 + Vib (Bot) 2 0.543556D+01 0.735244 1.692962 + Vib (Bot) 3 0.421824D+01 0.625132 1.439419 + Vib (Bot) 4 0.216333D+01 0.335123 0.771648 + Vib (Bot) 5 0.172922D+01 0.237850 0.547670 + Vib (Bot) 6 0.139649D+01 0.145039 0.333965 + Vib (Bot) 7 0.128672D+01 0.109482 0.252093 + Vib (Bot) 8 0.110505D+01 0.043382 0.099890 + Vib (Bot) 9 0.744703D+00 -0.128017 -0.294770 + Vib (Bot) 10 0.692035D+00 -0.159872 -0.368118 + Vib (Bot) 11 0.542675D+00 -0.265460 -0.611244 + Vib (Bot) 12 0.450113D+00 -0.346678 -0.798256 + Vib (Bot) 13 0.428194D+00 -0.368359 -0.848178 + Vib (Bot) 14 0.424138D+00 -0.372493 -0.857697 + Vib (Bot) 15 0.409890D+00 -0.387333 -0.891866 + Vib (Bot) 16 0.361205D+00 -0.442247 -1.018310 + Vib (Bot) 17 0.344344D+00 -0.463008 -1.066114 + Vib (Bot) 18 0.332003D+00 -0.478858 -1.102612 + Vib (Bot) 19 0.298395D+00 -0.525208 -1.209336 + Vib (Bot) 20 0.270234D+00 -0.568260 -1.308467 + Vib (Bot) 21 0.248662D+00 -0.604390 -1.391659 + Vib (V=0) 0.154079D+06 5.187743 11.945219 + Vib (V=0) 1 0.115818D+02 1.063775 2.449432 + Vib (V=0) 2 0.595850D+01 0.775137 1.784820 + Vib (V=0) 3 0.474777D+01 0.676490 1.557676 + Vib (V=0) 4 0.272036D+01 0.434626 1.000764 + Vib (V=0) 5 0.230006D+01 0.361738 0.832933 + Vib (V=0) 6 0.198331D+01 0.297390 0.684765 + Vib (V=0) 7 0.188045D+01 0.274261 0.631510 + Vib (V=0) 8 0.171290D+01 0.233733 0.538190 + Vib (V=0) 9 0.139698D+01 0.145192 0.334316 + Vib (V=0) 10 0.135376D+01 0.131543 0.302889 + Vib (V=0) 11 0.123790D+01 0.092686 0.213416 + Vib (V=0) 12 0.117276D+01 0.069208 0.159357 + Vib (V=0) 13 0.115829D+01 0.063819 0.146948 + Vib (V=0) 14 0.115566D+01 0.062831 0.144673 + Vib (V=0) 15 0.114654D+01 0.059388 0.136746 + Vib (V=0) 16 0.111682D+01 0.047984 0.110487 + Vib (V=0) 17 0.110710D+01 0.044188 0.101746 + Vib (V=0) 18 0.110019D+01 0.041467 0.095481 + Vib (V=0) 19 0.108227D+01 0.034336 0.079062 + Vib (V=0) 20 0.106835D+01 0.028715 0.066119 + Vib (V=0) 21 0.105842D+01 0.024658 0.056777 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.129209D+09 8.111291 18.676939 + Rotational 0.328252D+07 6.516207 15.004121 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000086 -0.000002556 0.000002825 + 2 6 0.000000342 -0.000001436 0.000001572 + 3 6 -0.000000255 -0.000000791 -0.000001124 + 4 6 -0.000000128 -0.000000332 -0.000000665 + 5 6 0.000000043 -0.000000895 -0.000002276 + 6 6 -0.000000022 0.000000733 0.000001649 + 7 6 -0.000000036 -0.000000415 -0.000001757 + 8 1 -0.000000036 -0.000001747 -0.000003994 + 9 6 0.000000046 0.000001274 0.000002056 + 10 1 0.000000033 0.000001261 0.000002815 + 11 6 0.000000023 0.000000699 0.000000390 + 12 1 -0.000000050 -0.000000875 -0.000003069 + 13 1 0.000000043 0.000002110 0.000003781 + 14 1 0.000000001 0.000001050 0.000000829 + 15 7 -0.000000030 -0.000001070 -0.000003389 + 16 8 -0.000000021 -0.000001348 -0.000004571 + 17 6 -0.000000020 -0.000000181 0.000000782 + 18 6 0.000000078 0.000001666 -0.000000568 + 19 6 -0.000000015 -0.000001593 0.000001457 + 20 6 -0.000000020 0.000002671 -0.000001164 + 21 1 -0.000000130 0.000002722 -0.000001327 + 22 6 0.000000095 -0.000000611 0.000001053 + 23 1 0.000000099 -0.000003195 0.000002567 + 24 6 -0.000000035 0.000001467 -0.000000354 + 25 1 -0.000000110 0.000004310 -0.000002203 + 26 1 0.000000056 -0.000001589 0.000001625 + 27 1 -0.000000050 0.000002177 -0.000000772 + 28 1 0.000000187 -0.000003506 0.000003828 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000004571 RMS 0.000001700 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000000251 RMS 0.000000058 + Search for a saddle point. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swaping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- -0.05668 0.00175 0.00515 0.00723 0.00932 + Eigenvalues --- 0.01171 0.01597 0.01604 0.01632 0.01668 + Eigenvalues --- 0.01679 0.01699 0.01718 0.01937 0.02207 + Eigenvalues --- 0.02243 0.02337 0.02358 0.02380 0.02466 + Eigenvalues --- 0.02586 0.02604 0.02619 0.02629 0.02653 + Eigenvalues --- 0.02716 0.04951 0.09301 0.11062 0.11081 + Eigenvalues --- 0.11576 0.11627 0.12088 0.12168 0.12558 + Eigenvalues --- 0.12576 0.12941 0.13042 0.13429 0.13741 + Eigenvalues --- 0.16922 0.18241 0.19285 0.19372 0.19570 + Eigenvalues --- 0.19631 0.19744 0.19796 0.26941 0.28261 + Eigenvalues --- 0.31586 0.32419 0.34609 0.35683 0.36508 + Eigenvalues --- 0.36513 0.36636 0.36656 0.36765 0.36770 + Eigenvalues --- 0.36847 0.36913 0.37673 0.38349 0.40440 + Eigenvalues --- 0.42175 0.42202 0.43761 0.44498 0.47356 + Eigenvalues --- 0.47455 0.47560 0.47659 0.51402 0.51436 + Eigenvalues --- 0.71860 0.79101 0.817991000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + Eigenvectors required to have negative eigenvalues: + R3 A3 A26 A1 A7 + 1 0.85916 0.24200 0.23198 0.20287 0.17855 + A4 R6 R1 A2 A5 + 1 -0.14443 -0.10425 -0.09952 -0.09854 -0.09646 + Angle between quadratic step and forces= 76.59 degrees. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.38995 0.00000 0.00000 0.00000 0.00000 2.38995 + R2 2.02598 0.00000 0.00000 0.00000 0.00000 2.02598 + R3 3.57105 0.00000 0.00000 0.00000 0.00000 3.57105 + R4 2.76520 0.00000 0.00000 0.00000 0.00000 2.76520 + R5 2.76028 0.00000 0.00000 0.00000 0.00000 2.76028 + R6 2.34707 0.00000 0.00000 0.00000 0.00000 2.34707 + R7 2.65998 0.00000 0.00000 0.00000 0.00000 2.65998 + R8 2.65219 0.00000 0.00000 0.00000 0.00000 2.65219 + R9 2.62969 0.00000 0.00000 0.00000 0.00000 2.62969 + R10 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 + R11 2.63665 0.00000 0.00000 0.00000 0.00000 2.63665 + R12 2.04607 0.00000 0.00000 0.00000 0.00000 2.04607 + R13 2.64241 0.00000 0.00000 0.00000 0.00000 2.64241 + R14 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 + R15 2.63705 0.00000 0.00000 0.00000 0.00000 2.63705 + R16 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 + R17 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 + R18 2.30331 0.00000 0.00000 0.00000 0.00000 2.30331 + R19 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 + R20 2.65716 0.00000 0.00000 0.00000 0.00000 2.65716 + R21 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 + R22 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 + R23 2.63043 0.00000 0.00000 0.00000 0.00000 2.63044 + R24 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 + R25 2.63718 0.00000 0.00000 0.00000 0.00000 2.63718 + R26 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 + R27 2.64158 0.00000 0.00000 0.00000 0.00000 2.64158 + R28 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 + R29 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 + A1 2.61757 0.00000 0.00000 0.00000 0.00000 2.61757 + A2 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 + A3 2.43468 0.00000 0.00000 0.00000 0.00000 2.43468 + A4 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 + A5 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 + A6 1.99478 0.00000 0.00000 0.00000 0.00000 1.99478 + A7 2.23076 0.00000 0.00000 0.00000 0.00000 2.23076 + A8 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 + A9 2.11184 0.00000 0.00000 0.00000 0.00000 2.11184 + A10 2.08050 0.00000 0.00000 0.00000 0.00000 2.08050 + A11 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 + A12 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 + A13 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 + A14 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 + A15 2.08721 0.00000 0.00000 0.00000 0.00000 2.08721 + A16 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 + A17 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 + A18 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 + A19 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 + A20 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 + A21 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 + A22 2.09608 0.00000 0.00000 0.00000 0.00000 2.09608 + A23 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 + A24 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 + A25 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 + A26 2.67711 0.00000 0.00000 0.00000 0.00000 2.67711 + A27 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 + A28 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 + A29 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 + A30 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 + A31 2.08860 0.00000 0.00000 0.00000 0.00000 2.08859 + A32 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 + A33 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 + A34 2.07384 0.00000 0.00000 0.00000 0.00000 2.07384 + A35 2.10869 0.00000 0.00000 0.00000 0.00000 2.10869 + A36 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 + A37 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 + A38 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 + A39 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 + A40 2.08806 0.00000 0.00000 0.00000 0.00000 2.08806 + A41 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 + A42 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 + A43 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 + A44 2.09701 0.00000 0.00000 0.00000 0.00000 2.09701 + D1 0.05610 0.00000 0.00000 0.00000 0.00000 0.05609 + D2 -3.02240 0.00000 0.00000 0.00000 0.00000 -3.02240 + D3 0.65287 0.00000 0.00000 0.00000 0.00000 0.65287 + D4 -2.43932 0.00000 0.00000 0.00000 0.00000 -2.43932 + D5 -2.53199 0.00000 0.00000 -0.00001 -0.00001 -2.53199 + D6 0.65901 0.00000 0.00000 -0.00001 -0.00001 0.65900 + D7 -2.56640 0.00000 0.00000 0.00000 0.00000 -2.56640 + D8 0.54994 0.00000 0.00000 0.00000 0.00000 0.54995 + D9 0.63710 0.00000 0.00000 0.00001 0.00001 0.63711 + D10 -2.52974 0.00000 0.00000 0.00001 0.00001 -2.52973 + D11 -2.67794 0.00000 0.00000 0.00000 0.00000 -2.67794 + D12 0.47441 0.00000 0.00000 0.00000 0.00000 0.47441 + D13 0.40665 0.00000 0.00000 0.00000 0.00000 0.40665 + D14 -2.72419 0.00000 0.00000 0.00000 0.00000 -2.72419 + D15 -0.02734 0.00000 0.00000 0.00000 0.00000 -0.02734 + D16 -3.11362 0.00000 0.00000 0.00000 0.00000 -3.11363 + D17 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 + D18 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 + D19 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 + D20 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 + D21 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 + D22 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 + D23 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 + D24 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12895 + D25 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 + D26 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 + D27 3.13544 0.00000 0.00000 0.00000 0.00000 3.13544 + D28 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 + D29 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 + D30 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 + D31 3.13190 0.00000 0.00000 0.00000 0.00000 3.13190 + D32 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 + D33 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 + D34 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 + D35 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 + D36 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 + D37 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00405 + D38 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 + D39 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 + D40 -0.00956 0.00000 0.00000 0.00000 0.00000 -0.00956 + D41 3.11087 0.00000 0.00000 0.00000 0.00000 3.11087 + D42 -0.02341 0.00000 0.00000 0.00000 0.00000 -0.02342 + D43 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 + D44 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 + D45 -3.11362 0.00000 0.00000 0.00000 0.00000 -3.11362 + D46 0.02423 0.00000 0.00000 0.00000 0.00000 0.02423 + D47 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 + D48 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 + D49 0.00573 0.00000 0.00000 0.00000 0.00000 0.00573 + D50 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 + D51 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 + D52 -0.00571 0.00000 0.00000 0.00000 0.00000 -0.00571 + D53 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 + D54 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 + D55 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 + D56 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 + D57 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 + D58 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 + D59 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 + D60 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 + D61 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 + D62 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 + D63 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 + D64 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 + Item Value Threshold Converged? + Maximum Force 0.000000 0.000450 YES + RMS Force 0.000000 0.000300 YES + Maximum Displacement 0.000027 0.001800 YES + RMS Displacement 0.000008 0.001200 YES + Predicted change in Energy=-1.531732D-12 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.2647 -DE/DX = 0.0 ! + ! R2 R(1,28) 1.0721 -DE/DX = 0.0 ! + ! R3 R(2,3) 1.8897 -DE/DX = 0.0 ! + ! R4 R(2,17) 1.4633 -DE/DX = 0.0 ! + ! R5 R(3,4) 1.4607 -DE/DX = 0.0 ! + ! R6 R(3,15) 1.242 -DE/DX = 0.0 ! + ! R7 R(4,5) 1.4076 -DE/DX = 0.0 ! + ! R8 R(4,6) 1.4035 -DE/DX = 0.0 ! + ! R9 R(5,7) 1.3916 -DE/DX = 0.0 ! + ! R10 R(5,8) 1.0851 -DE/DX = 0.0 ! + ! R11 R(6,9) 1.3953 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0827 -DE/DX = 0.0 ! + ! R13 R(7,11) 1.3983 -DE/DX = 0.0 ! + ! R14 R(7,12) 1.0854 -DE/DX = 0.0 ! + ! R15 R(9,11) 1.3955 -DE/DX = 0.0 ! + ! R16 R(9,13) 1.0854 -DE/DX = 0.0 ! + ! R17 R(11,14) 1.0852 -DE/DX = 0.0 ! + ! R18 R(15,16) 1.2189 -DE/DX = 0.0 ! + ! R19 R(17,18) 1.4023 -DE/DX = 0.0 ! + ! R20 R(17,19) 1.4061 -DE/DX = 0.0 ! + ! R21 R(18,20) 1.3943 -DE/DX = 0.0 ! + ! R22 R(18,21) 1.0842 -DE/DX = 0.0 ! + ! R23 R(19,22) 1.392 -DE/DX = 0.0 ! + ! R24 R(19,23) 1.0846 -DE/DX = 0.0 ! + ! R25 R(20,24) 1.3955 -DE/DX = 0.0 ! + ! R26 R(20,25) 1.0852 -DE/DX = 0.0 ! + ! R27 R(22,24) 1.3979 -DE/DX = 0.0 ! + ! R28 R(22,26) 1.0854 -DE/DX = 0.0 ! + ! R29 R(24,27) 1.0853 -DE/DX = 0.0 ! + ! A1 A(2,1,28) 149.9757 -DE/DX = 0.0 ! + ! A2 A(1,2,3) 111.6888 -DE/DX = 0.0 ! + ! A3 A(1,2,17) 139.497 -DE/DX = 0.0 ! + ! A4 A(3,2,17) 108.7415 -DE/DX = 0.0 ! + ! A5 A(2,3,4) 117.8231 -DE/DX = 0.0 ! + ! A6 A(2,3,15) 114.2923 -DE/DX = 0.0 ! + ! A7 A(4,3,15) 127.8132 -DE/DX = 0.0 ! + ! A8 A(3,4,5) 119.7938 -DE/DX = 0.0 ! + ! A9 A(3,4,6) 120.9993 -DE/DX = 0.0 ! + ! A10 A(5,4,6) 119.2041 -DE/DX = 0.0 ! + ! A11 A(4,5,7) 120.2813 -DE/DX = 0.0 ! + ! A12 A(4,5,8) 119.1945 -DE/DX = 0.0 ! + ! A13 A(7,5,8) 120.5234 -DE/DX = 0.0 ! + ! A14 A(4,6,9) 120.0996 -DE/DX = 0.0 ! + ! A15 A(4,6,10) 119.5881 -DE/DX = 0.0 ! + ! A16 A(9,6,10) 120.3091 -DE/DX = 0.0 ! + ! A17 A(5,7,11) 120.3215 -DE/DX = 0.0 ! + ! A18 A(5,7,12) 119.5241 -DE/DX = 0.0 ! + ! A19 A(11,7,12) 120.1535 -DE/DX = 0.0 ! + ! A20 A(6,9,11) 120.4959 -DE/DX = 0.0 ! + ! A21 A(6,9,13) 119.4066 -DE/DX = 0.0 ! + ! A22 A(11,9,13) 120.0966 -DE/DX = 0.0 ! + ! A23 A(7,11,9) 119.5973 -DE/DX = 0.0 ! + ! A24 A(7,11,14) 120.1674 -DE/DX = 0.0 ! + ! A25 A(9,11,14) 120.2353 -DE/DX = 0.0 ! + ! A26 A(3,15,16) 153.3869 -DE/DX = 0.0 ! + ! A27 A(2,17,18) 122.3783 -DE/DX = 0.0 ! + ! A28 A(2,17,19) 118.4731 -DE/DX = 0.0 ! + ! A29 A(18,17,19) 119.1331 -DE/DX = 0.0 ! + ! A30 A(17,18,20) 120.2602 -DE/DX = 0.0 ! + ! A31 A(17,18,21) 119.6677 -DE/DX = 0.0 ! + ! A32 A(20,18,21) 120.0708 -DE/DX = 0.0 ! + ! A33 A(17,19,22) 120.3579 -DE/DX = 0.0 ! + ! A34 A(17,19,23) 118.8225 -DE/DX = 0.0 ! + ! A35 A(22,19,23) 120.8192 -DE/DX = 0.0 ! + ! A36 A(18,20,24) 120.3422 -DE/DX = 0.0 ! + ! A37 A(18,20,25) 119.5253 -DE/DX = 0.0 ! + ! A38 A(24,20,25) 120.1321 -DE/DX = 0.0 ! + ! A39 A(19,22,24) 120.2087 -DE/DX = 0.0 ! + ! A40 A(19,22,26) 119.6373 -DE/DX = 0.0 ! + ! A41 A(24,22,26) 120.1538 -DE/DX = 0.0 ! + ! A42 A(20,24,22) 119.697 -DE/DX = 0.0 ! + ! A43 A(20,24,27) 120.1533 -DE/DX = 0.0 ! + ! A44 A(22,24,27) 120.1497 -DE/DX = 0.0 ! + ! D1 D(28,1,2,3) 3.214 -DE/DX = 0.0 ! + ! D2 D(28,1,2,17) -173.1706 -DE/DX = 0.0 ! + ! D3 D(1,2,3,4) 37.4067 -DE/DX = 0.0 ! + ! D4 D(1,2,3,15) -139.7628 -DE/DX = 0.0 ! + ! D5 D(17,2,3,4) -145.0721 -DE/DX = 0.0 ! + ! D6 D(17,2,3,15) 37.7584 -DE/DX = 0.0 ! + ! D7 D(1,2,17,18) -147.0441 -DE/DX = 0.0 ! + ! D8 D(1,2,17,19) 31.5094 -DE/DX = 0.0 ! + ! D9 D(3,2,17,18) 36.5034 -DE/DX = 0.0 ! + ! D10 D(3,2,17,19) -144.9432 -DE/DX = 0.0 ! + ! D11 D(2,3,4,5) -153.4346 -DE/DX = 0.0 ! + ! D12 D(2,3,4,6) 27.1816 -DE/DX = 0.0 ! + ! D13 D(15,3,4,5) 23.2994 -DE/DX = 0.0 ! + ! D14 D(15,3,4,6) -156.0844 -DE/DX = 0.0 ! + ! D15 D(2,3,15,16) -1.5665 -DE/DX = 0.0 ! + ! D16 D(4,3,15,16) -178.3976 -DE/DX = 0.0 ! + ! D17 D(3,4,5,7) -179.5106 -DE/DX = 0.0 ! + ! D18 D(3,4,5,8) 0.8259 -DE/DX = 0.0 ! + ! D19 D(6,4,5,7) -0.1157 -DE/DX = 0.0 ! + ! D20 D(6,4,5,8) -179.7792 -DE/DX = 0.0 ! + ! D21 D(3,4,6,9) 179.4568 -DE/DX = 0.0 ! + ! D22 D(3,4,6,10) 0.1117 -DE/DX = 0.0 ! + ! D23 D(5,4,6,9) 0.0694 -DE/DX = 0.0 ! + ! D24 D(5,4,6,10) -179.2756 -DE/DX = 0.0 ! + ! D25 D(4,5,7,11) -0.0115 -DE/DX = 0.0 ! + ! D26 D(4,5,7,12) -179.6669 -DE/DX = 0.0 ! + ! D27 D(8,5,7,11) 179.6474 -DE/DX = 0.0 ! + ! D28 D(8,5,7,12) -0.008 -DE/DX = 0.0 ! + ! D29 D(4,6,9,11) 0.1046 -DE/DX = 0.0 ! + ! D30 D(4,6,9,13) -179.5573 -DE/DX = 0.0 ! + ! D31 D(10,6,9,11) 179.4449 -DE/DX = 0.0 ! + ! D32 D(10,6,9,13) -0.2171 -DE/DX = 0.0 ! + ! D33 D(5,7,11,9) 0.1852 -DE/DX = 0.0 ! + ! D34 D(5,7,11,14) -179.8392 -DE/DX = 0.0 ! + ! D35 D(12,7,11,9) 179.8384 -DE/DX = 0.0 ! + ! D36 D(12,7,11,14) -0.186 -DE/DX = 0.0 ! + ! D37 D(6,9,11,7) -0.232 -DE/DX = 0.0 ! + ! D38 D(6,9,11,14) 179.7925 -DE/DX = 0.0 ! + ! D39 D(13,9,11,7) 179.4276 -DE/DX = 0.0 ! + ! D40 D(13,9,11,14) -0.5479 -DE/DX = 0.0 ! + ! D41 D(2,17,18,20) 178.2399 -DE/DX = 0.0 ! + ! D42 D(2,17,18,21) -1.3416 -DE/DX = 0.0 ! + ! D43 D(19,17,18,20) -0.3043 -DE/DX = 0.0 ! + ! D44 D(19,17,18,21) -179.8858 -DE/DX = 0.0 ! + ! D45 D(2,17,19,22) -178.3974 -DE/DX = 0.0 ! + ! D46 D(2,17,19,23) 1.3881 -DE/DX = 0.0 ! + ! D47 D(18,17,19,22) 0.204 -DE/DX = 0.0 ! + ! D48 D(18,17,19,23) 179.9896 -DE/DX = 0.0 ! + ! D49 D(17,18,20,24) 0.3284 -DE/DX = 0.0 ! + ! D50 D(17,18,20,25) -179.9071 -DE/DX = 0.0 ! + ! D51 D(21,18,20,24) 179.9082 -DE/DX = 0.0 ! + ! D52 D(21,18,20,25) -0.3273 -DE/DX = 0.0 ! + ! D53 D(17,19,22,24) -0.1261 -DE/DX = 0.0 ! + ! D54 D(17,19,22,26) -179.9495 -DE/DX = 0.0 ! + ! D55 D(23,19,22,24) -179.9074 -DE/DX = 0.0 ! + ! D56 D(23,19,22,26) 0.2692 -DE/DX = 0.0 ! + ! D57 D(18,20,24,22) -0.2466 -DE/DX = 0.0 ! + ! D58 D(18,20,24,27) 179.6471 -DE/DX = 0.0 ! + ! D59 D(25,20,24,22) 179.9903 -DE/DX = 0.0 ! + ! D60 D(25,20,24,27) -0.116 -DE/DX = 0.0 ! + ! D61 D(19,22,24,20) 0.1456 -DE/DX = 0.0 ! + ! D62 D(19,22,24,27) -179.7482 -DE/DX = 0.0 ! + ! D63 D(26,22,24,20) 179.9681 -DE/DX = 0.0 ! + ! 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-0.00000431,0.00000220,-0.00000006,0.00000159,-0.00000163,0.00000005,- + 0.00000218,0.00000077,-0.00000019,0.00000351,-0.00000383\\\@ + + + WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET + INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, + AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. + ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES + THAT ARE IN A STATE OF ... COMBINATION, AND JOINING + THOSE THAT WERE PREVIOUSLY AT A DISTANCE. + + -- JOHN DALTON, 1810 + Job cpu time: 2 days 15 hours 18 minutes 41.8 seconds. + File lengths (MBytes): RWF= 37896 Int= 0 D2E= 0 Chk= 8 Scr= 1 + Normal termination of Gaussian 09 at Sat Mar 21 15:24:58 2015. diff --git a/gaussian/Ph-CC-Ph-CNO-zzz-2-b2opt631s.log b/gaussian/Ph-CC-Ph-CNO-zzz-2-b2opt631s.log new file mode 100644 index 0000000..c689633 --- /dev/null +++ b/gaussian/Ph-CC-Ph-CNO-zzz-2-b2opt631s.log @@ -0,0 +1,17084 @@ + Entering Gaussian System, Link 0=g09 + Input=Ph-CC-Ph-CNO-zzz-2-b2opt631s.gjf + Output=Ph-CC-Ph-CNO-zzz-2-b2opt631s.log + Initial command: + /opt/g09/l1.exe /scratch/g09/Gau-28266.inp -scrdir=/scratch/g09/ + Entering Link 1 = /opt/g09/l1.exe PID= 28268. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 22-Mar-2015 + ****************************************** + %mem=5000MB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ------------------------------- + # opt 6-31g(d) rb2plypd=fc freq + ------------------------------- + 1/18=20,19=15,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,74=-49,116=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/6=4,10=2/1; + 9/15=2,16=-3/6; + 10/5=1/2; + 6/7=2,8=2,9=2,10=2/1; + 7/12=2/1,2,3,16; + 1/18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,74=-49,116=1/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 8/6=4,10=2/1; + 9/15=2,16=-3/6; + 10/5=1/2; + 7/12=2/1,2,3,16; + 1/18=20,19=15/3(-8); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2/1; + 99//99; + --- + xxx + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N -1.07353 2.63359 -0.18009 + C -0.674 1.47577 -0.15741 + C 0.8747 1.76585 0.12079 + O -0.68347 3.79435 -0.07636 + C 0.97904 2.99809 0.154 + H 1.14972 4.04784 0.20558 + C -1.20947 0.13401 -0.17323 + C -2.28826 -0.20412 0.66439 + C -0.6311 -0.8495 -0.99188 + C -2.78908 -1.50363 0.66306 + H -2.72631 0.55856 1.29961 + C -1.13132 -2.14946 -0.97643 + H 0.21442 -0.5932 -1.61872 + C -2.20988 -2.48004 -0.15261 + H -3.62784 -1.75617 1.30389 + H -0.6768 -2.90504 -1.60882 + H -2.59729 -3.49383 -0.14423 + C 1.39279 0.41435 0.16911 + C 1.04324 -0.45423 1.21486 + C 2.23678 -0.04801 -0.85433 + C 1.53627 -1.75726 1.24 + H 0.37925 -0.102 1.99687 + C 2.71887 -1.35635 -0.82839 + H 2.50685 0.6252 -1.66127 + C 2.36921 -2.21549 0.21653 + H 1.26067 -2.41907 2.05495 + H 3.3705 -1.70378 -1.62417 + H 2.74565 -3.23331 0.23433 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.225 estimate D2E/DX2 ! + ! R2 R(1,4) 1.2289 estimate D2E/DX2 ! + ! R3 R(2,3) 1.6 estimate D2E/DX2 ! + ! R4 R(2,7) 1.4448 estimate D2E/DX2 ! + ! R5 R(3,5) 1.2371 estimate D2E/DX2 ! + ! R6 R(3,18) 1.4482 estimate D2E/DX2 ! + ! R7 R(4,6) 1.872 estimate D2E/DX2 ! + ! R8 R(5,6) 1.0648 estimate D2E/DX2 ! + ! R9 R(7,8) 1.407 estimate D2E/DX2 ! + ! R10 R(7,9) 1.4043 estimate D2E/DX2 ! + ! R11 R(8,10) 1.3927 estimate D2E/DX2 ! + ! R12 R(8,11) 1.0849 estimate D2E/DX2 ! + ! R13 R(9,12) 1.393 estimate D2E/DX2 ! + ! R14 R(9,13) 1.0833 estimate D2E/DX2 ! + ! R15 R(10,14) 1.3979 estimate D2E/DX2 ! + ! R16 R(10,15) 1.0853 estimate D2E/DX2 ! + ! R17 R(12,14) 1.3969 estimate D2E/DX2 ! + ! R18 R(12,16) 1.0851 estimate D2E/DX2 ! + ! R19 R(14,17) 1.0853 estimate D2E/DX2 ! + ! R20 R(18,19) 1.4036 estimate D2E/DX2 ! + ! R21 R(18,20) 1.4048 estimate D2E/DX2 ! + ! R22 R(19,21) 1.3934 estimate D2E/DX2 ! + ! R23 R(19,22) 1.0847 estimate D2E/DX2 ! + ! R24 R(20,23) 1.3946 estimate D2E/DX2 ! + ! R25 R(20,24) 1.085 estimate D2E/DX2 ! + ! R26 R(21,25) 1.3969 estimate D2E/DX2 ! + ! R27 R(21,26) 1.0854 estimate D2E/DX2 ! + ! R28 R(23,25) 1.3972 estimate D2E/DX2 ! + ! R29 R(23,27) 1.0856 estimate D2E/DX2 ! + ! R30 R(25,28) 1.0854 estimate D2E/DX2 ! + ! A1 A(2,1,4) 141.9644 estimate D2E/DX2 ! + ! A2 A(1,2,3) 98.4849 estimate D2E/DX2 ! + ! A3 A(1,2,7) 139.1727 estimate D2E/DX2 ! + ! A4 A(3,2,7) 121.9398 estimate D2E/DX2 ! + ! A5 A(2,3,5) 105.4799 estimate D2E/DX2 ! + ! A6 A(2,3,18) 100.5378 estimate D2E/DX2 ! + ! A7 A(5,3,18) 153.9599 estimate D2E/DX2 ! + ! A8 A(2,7,8) 120.055 estimate D2E/DX2 ! + ! A9 A(2,7,9) 120.2766 estimate D2E/DX2 ! + ! A10 A(8,7,9) 119.6385 estimate D2E/DX2 ! + ! A11 A(7,8,10) 119.9594 estimate D2E/DX2 ! + ! A12 A(7,8,11) 119.2872 estimate D2E/DX2 ! + ! A13 A(10,8,11) 120.7512 estimate D2E/DX2 ! + ! A14 A(7,9,12) 119.9497 estimate D2E/DX2 ! + ! A15 A(7,9,13) 119.5441 estimate D2E/DX2 ! + ! A16 A(12,9,13) 120.4972 estimate D2E/DX2 ! + ! A17 A(8,10,14) 120.2191 estimate D2E/DX2 ! + ! A18 A(8,10,15) 119.635 estimate D2E/DX2 ! + ! A19 A(14,10,15) 120.1446 estimate D2E/DX2 ! + ! A20 A(9,12,14) 120.3091 estimate D2E/DX2 ! + ! A21 A(9,12,16) 119.535 estimate D2E/DX2 ! + ! A22 A(14,12,16) 120.1559 estimate D2E/DX2 ! + ! A23 A(10,14,12) 119.9165 estimate D2E/DX2 ! + ! A24 A(10,14,17) 120.0025 estimate D2E/DX2 ! + ! A25 A(12,14,17) 120.0809 estimate D2E/DX2 ! + ! A26 A(3,18,19) 120.8802 estimate D2E/DX2 ! + ! A27 A(3,18,20) 119.8527 estimate D2E/DX2 ! + ! A28 A(19,18,20) 119.2562 estimate D2E/DX2 ! + ! A29 A(18,19,21) 120.2646 estimate D2E/DX2 ! + ! A30 A(18,19,22) 119.251 estimate D2E/DX2 ! + ! A31 A(21,19,22) 120.4823 estimate D2E/DX2 ! + ! A32 A(18,20,23) 120.1926 estimate D2E/DX2 ! + ! A33 A(18,20,24) 119.1525 estimate D2E/DX2 ! + ! A34 A(23,20,24) 120.6549 estimate D2E/DX2 ! + ! A35 A(19,21,25) 120.2996 estimate D2E/DX2 ! + ! A36 A(19,21,26) 119.597 estimate D2E/DX2 ! + ! A37 A(25,21,26) 120.1001 estimate D2E/DX2 ! + ! A38 A(20,23,25) 120.2829 estimate D2E/DX2 ! + ! A39 A(20,23,27) 119.6103 estimate D2E/DX2 ! + ! A40 A(25,23,27) 120.1066 estimate D2E/DX2 ! + ! A41 A(21,25,23) 119.6999 estimate D2E/DX2 ! + ! A42 A(21,25,28) 120.1604 estimate D2E/DX2 ! + ! A43 A(23,25,28) 120.1395 estimate D2E/DX2 ! + ! A44 L(3,5,6,2,-1) 184.5366 estimate D2E/DX2 ! + ! A45 L(3,5,6,2,-2) 179.2484 estimate D2E/DX2 ! + ! D1 D(4,1,2,3) 0.7194 estimate D2E/DX2 ! + ! D2 D(4,1,2,7) 172.9413 estimate D2E/DX2 ! + ! D3 D(1,2,3,5) -1.6014 estimate D2E/DX2 ! + ! D4 D(1,2,3,18) 179.4876 estimate D2E/DX2 ! + ! D5 D(7,2,3,5) -175.6165 estimate D2E/DX2 ! + ! D6 D(7,2,3,18) 5.4725 estimate D2E/DX2 ! + ! D7 D(1,2,7,8) -46.3104 estimate D2E/DX2 ! + ! D8 D(1,2,7,9) 135.6842 estimate D2E/DX2 ! + ! D9 D(3,2,7,8) 124.6141 estimate D2E/DX2 ! + ! D10 D(3,2,7,9) -53.3913 estimate D2E/DX2 ! + ! D11 D(2,3,18,19) -67.8917 estimate D2E/DX2 ! + ! D12 D(2,3,18,20) 110.8971 estimate D2E/DX2 ! + ! D13 D(5,3,18,19) 114.4996 estimate D2E/DX2 ! + ! D14 D(5,3,18,20) -66.7117 estimate D2E/DX2 ! + ! D15 D(2,7,8,10) -178.9797 estimate D2E/DX2 ! + ! D16 D(2,7,8,11) 1.559 estimate D2E/DX2 ! + ! D17 D(9,7,8,10) -0.9614 estimate D2E/DX2 ! + ! D18 D(9,7,8,11) 179.5772 estimate D2E/DX2 ! + ! D19 D(2,7,9,12) 178.3687 estimate D2E/DX2 ! + ! D20 D(2,7,9,13) -0.5439 estimate D2E/DX2 ! + ! D21 D(8,7,9,12) 0.3549 estimate D2E/DX2 ! + ! D22 D(8,7,9,13) -178.5576 estimate D2E/DX2 ! + ! D23 D(7,8,10,14) 1.0158 estimate D2E/DX2 ! + ! D24 D(7,8,10,15) -179.3845 estimate D2E/DX2 ! + ! D25 D(11,8,10,14) -179.5309 estimate D2E/DX2 ! + ! D26 D(11,8,10,15) 0.0689 estimate D2E/DX2 ! + ! D27 D(7,9,12,14) 0.1993 estimate D2E/DX2 ! + ! D28 D(7,9,12,16) -179.7606 estimate D2E/DX2 ! + ! D29 D(13,9,12,14) 179.1013 estimate D2E/DX2 ! + ! D30 D(13,9,12,16) -0.8585 estimate D2E/DX2 ! + ! D31 D(8,10,14,12) -0.4605 estimate D2E/DX2 ! + ! D32 D(8,10,14,17) 179.4496 estimate D2E/DX2 ! + ! D33 D(15,10,14,12) 179.9419 estimate D2E/DX2 ! + ! D34 D(15,10,14,17) -0.1481 estimate D2E/DX2 ! + ! D35 D(9,12,14,10) -0.1505 estimate D2E/DX2 ! + ! D36 D(9,12,14,17) 179.9395 estimate D2E/DX2 ! + ! D37 D(16,12,14,10) 179.8091 estimate D2E/DX2 ! + ! D38 D(16,12,14,17) -0.1009 estimate D2E/DX2 ! + ! D39 D(3,18,19,21) 179.2178 estimate D2E/DX2 ! + ! D40 D(3,18,19,22) -0.2628 estimate D2E/DX2 ! + ! D41 D(20,18,19,21) 0.422 estimate D2E/DX2 ! + ! D42 D(20,18,19,22) -179.0587 estimate D2E/DX2 ! + ! D43 D(3,18,20,23) -178.7571 estimate D2E/DX2 ! + ! D44 D(3,18,20,24) 1.2626 estimate D2E/DX2 ! + ! D45 D(19,18,20,23) 0.0514 estimate D2E/DX2 ! + ! D46 D(19,18,20,24) -179.9289 estimate D2E/DX2 ! + ! D47 D(18,19,21,25) -0.7857 estimate D2E/DX2 ! + ! D48 D(18,19,21,26) 179.8698 estimate D2E/DX2 ! + ! D49 D(22,19,21,25) 178.6885 estimate D2E/DX2 ! + ! D50 D(22,19,21,26) -0.656 estimate D2E/DX2 ! + ! D51 D(18,20,23,25) -0.1642 estimate D2E/DX2 ! + ! D52 D(18,20,23,27) 179.999 estimate D2E/DX2 ! + ! D53 D(24,20,23,25) 179.8158 estimate D2E/DX2 ! + ! D54 D(24,20,23,27) -0.021 estimate D2E/DX2 ! + ! D55 D(19,21,25,23) 0.6694 estimate D2E/DX2 ! + ! D56 D(19,21,25,28) -179.5185 estimate D2E/DX2 ! + ! D57 D(26,21,25,23) -179.9894 estimate D2E/DX2 ! + ! D58 D(26,21,25,28) -0.1773 estimate D2E/DX2 ! + ! D59 D(20,23,25,21) -0.1944 estimate D2E/DX2 ! + ! D60 D(20,23,25,28) 179.9935 estimate D2E/DX2 ! + ! D61 D(27,23,25,21) 179.6417 estimate D2E/DX2 ! + ! D62 D(27,23,25,28) -0.1705 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 147 maximum allowed number of steps= 168. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.073532 2.633590 -0.180094 + 2 6 0 -0.673999 1.475770 -0.157412 + 3 6 0 0.874696 1.765852 0.120793 + 4 8 0 -0.683466 3.794351 -0.076361 + 5 6 0 0.979044 2.998095 0.153998 + 6 1 0 1.149723 4.047840 0.205583 + 7 6 0 -1.209471 0.134006 -0.173230 + 8 6 0 -2.288263 -0.204118 0.664393 + 9 6 0 -0.631104 -0.849498 -0.991878 + 10 6 0 -2.789085 -1.503627 0.663064 + 11 1 0 -2.726310 0.558557 1.299610 + 12 6 0 -1.131321 -2.149464 -0.976429 + 13 1 0 0.214421 -0.593196 -1.618724 + 14 6 0 -2.209885 -2.480040 -0.152610 + 15 1 0 -3.627841 -1.756175 1.303885 + 16 1 0 -0.676804 -2.905036 -1.608818 + 17 1 0 -2.597293 -3.493834 -0.144228 + 18 6 0 1.392792 0.414353 0.169106 + 19 6 0 1.043236 -0.454232 1.214860 + 20 6 0 2.236785 -0.048005 -0.854325 + 21 6 0 1.536269 -1.757261 1.240005 + 22 1 0 0.379253 -0.101995 1.996866 + 23 6 0 2.718870 -1.356346 -0.828392 + 24 1 0 2.506855 0.625200 -1.661272 + 25 6 0 2.369214 -2.215489 0.216527 + 26 1 0 1.260671 -2.419072 2.054953 + 27 1 0 3.370497 -1.703777 -1.624172 + 28 1 0 2.745654 -3.233313 0.234332 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.225026 0.000000 + 3 C 2.153856 1.600000 0.000000 + 4 O 1.228934 2.320017 2.565453 0.000000 + 5 C 2.111290 2.268700 1.237099 1.857694 0.000000 + 6 H 2.663026 3.173841 2.300065 1.871985 1.064780 + 7 C 2.503287 1.444753 2.663291 3.699215 3.619348 + 8 C 3.200206 2.470473 3.765712 4.371710 4.603255 + 9 C 3.603698 2.470839 3.216445 4.733524 4.325456 + 10 C 4.557478 3.744807 4.940328 5.748822 5.892660 + 11 H 3.037591 2.678838 3.976734 4.066555 4.581857 + 12 C 4.849236 3.744630 4.534059 6.028236 5.677047 + 13 H 3.760403 2.684277 3.004494 4.736629 4.077322 + 14 C 5.238441 4.243513 5.255186 6.457844 6.346119 + 15 H 5.291193 4.615847 5.837569 6.432943 6.719279 + 16 H 5.733675 4.614981 5.216885 6.872427 6.379365 + 17 H 6.314148 5.328808 6.307871 7.535581 7.417834 + 18 C 3.336122 2.346240 1.448208 3.974354 2.616704 + 19 C 3.995153 2.925224 2.480758 4.764369 3.612217 + 20 C 4.313205 3.358607 2.469052 4.888435 3.446354 + 21 C 5.301633 4.158191 3.755348 6.122127 4.909513 + 22 H 3.785916 2.870469 2.693319 4.539731 3.656018 + 23 C 5.542761 4.470196 3.748340 6.218611 4.790954 + 24 H 4.364251 3.619792 2.672225 4.767978 3.355599 + 25 C 5.960149 4.798580 4.253684 6.747060 5.396104 + 26 H 5.997777 4.879273 4.626396 6.850460 5.747925 + 27 H 6.375540 5.349659 4.616519 7.004267 5.566735 + 28 H 7.012737 5.832920 5.339010 7.825820 6.477485 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.585563 0.000000 + 8 C 5.487203 1.407030 0.000000 + 9 C 5.346884 1.404270 2.430211 0.000000 + 10 C 6.822190 2.424131 1.392677 2.797070 0.000000 + 11 H 5.328754 2.156456 1.084923 3.409314 2.159105 + 12 C 6.708717 2.421874 2.795565 1.392971 2.419344 + 13 H 5.073667 2.155399 3.409902 1.083300 3.880269 + 14 C 7.350407 2.799016 2.419392 2.419832 1.397920 + 15 H 7.597234 3.406342 2.147627 3.882399 1.085331 + 16 H 7.414225 3.403002 3.880624 2.146611 3.403987 + 17 H 8.428483 3.884342 3.401705 3.402488 2.156253 + 18 C 3.641791 2.639613 3.765366 2.653555 4.627173 + 19 C 4.615044 2.710628 3.385920 2.798095 4.011532 + 20 C 4.368187 3.517627 4.775661 2.980956 5.447997 + 21 C 5.909200 3.621217 4.167808 3.240808 4.371027 + 22 H 4.585134 2.699825 2.983547 3.242247 3.712406 + 23 C 5.721587 4.252323 5.350459 3.392042 5.708213 + 24 H 4.128125 4.033190 5.393481 3.531233 6.162907 + 25 C 6.380954 4.298723 5.092965 3.511137 5.226298 + 26 H 6.727067 4.193400 4.408470 3.914786 4.379031 + 27 H 6.431247 5.143810 6.285545 4.140338 6.573580 + 28 H 7.454060 5.210370 5.890781 4.311457 5.814547 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.880428 0.000000 + 13 H 4.300129 2.155350 0.000000 + 14 C 3.407156 1.396875 3.403958 0.000000 + 15 H 2.484102 3.403986 4.965596 2.157767 0.000000 + 16 H 4.965471 1.085076 2.477697 2.156734 4.302597 + 17 H 4.303857 2.156145 4.300416 1.085326 2.485663 + 18 C 4.273855 3.775784 2.366441 4.632525 5.586203 + 19 C 3.904152 3.521967 2.955578 4.068988 4.849942 + 20 C 5.444232 3.971797 2.229684 5.116646 6.478391 + 21 C 4.851406 3.490334 3.357776 4.061459 5.164505 + 22 H 3.250694 3.913367 3.652524 4.120555 4.390140 + 23 C 6.151848 3.933817 2.734828 5.100195 6.707250 + 24 H 6.013092 4.626455 2.596449 5.845187 7.217866 + 25 C 5.901929 3.698817 3.262378 4.601564 6.112118 + 26 H 5.033173 3.870864 4.233717 4.113612 4.990098 + 27 H 7.130057 4.569964 3.345779 5.823121 7.586369 + 28 H 6.742068 4.203761 4.100143 5.027376 6.629277 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485958 0.000000 + 18 C 4.296810 5.594003 0.000000 + 19 C 4.115596 4.933533 1.403649 0.000000 + 20 C 4.149805 5.978819 1.404817 2.423037 0.000000 + 21 C 3.785613 4.692346 2.425555 1.393412 2.792579 + 22 H 4.687563 4.994865 2.152808 1.084656 3.403326 + 23 C 3.812886 5.770487 2.426697 2.792210 1.394573 + 24 H 4.754051 6.732027 2.153109 3.402865 1.085037 + 25 C 3.617400 5.141060 2.805658 2.420106 2.421208 + 26 H 4.172910 4.568959 3.406196 2.147936 3.877971 + 27 H 4.221836 6.403831 3.407879 3.877836 2.149313 + 28 H 3.901049 5.362673 3.891010 3.403374 3.404454 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.156717 0.000000 + 23 C 2.416101 3.876762 0.000000 + 24 H 3.877572 4.293888 2.159899 0.000000 + 25 C 1.396881 3.405350 1.397226 3.408018 0.000000 + 26 H 1.085398 2.479741 3.401383 4.962952 2.156415 + 27 H 3.401582 4.962375 1.085630 2.484228 2.156986 + 28 H 2.157016 4.302503 2.157106 4.305631 1.085352 + 26 27 28 + 26 H 0.000000 + 27 H 4.301043 0.000000 + 28 H 2.486528 2.486754 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.699973 0.893267 -0.240593 + 2 6 0 1.516958 0.578125 -0.197600 + 3 6 0 1.697800 -0.967942 0.172500 + 4 8 0 3.830573 0.429423 -0.110700 + 5 6 0 2.919700 -1.156473 0.215298 + 6 1 0 3.954914 -1.397142 0.279849 + 7 6 0 0.216146 1.204681 -0.248841 + 8 6 0 -0.044164 2.352238 0.522577 + 9 6 0 -0.806688 0.649426 -1.034637 + 10 6 0 -1.305243 2.942179 0.487968 + 11 1 0 0.748275 2.772429 1.132936 + 12 6 0 -2.068242 1.239790 -1.052463 + 13 1 0 -0.611313 -0.247627 -1.609670 + 14 6 0 -2.321058 2.385772 -0.294791 + 15 1 0 -1.497331 3.833055 1.077362 + 16 1 0 -2.854750 0.802867 -1.659006 + 17 1 0 -3.305091 2.843277 -0.312193 + 18 6 0 0.313283 -1.386019 0.247541 + 19 6 0 -0.527170 -0.915024 1.268340 + 20 6 0 -0.208646 -2.254516 -0.725503 + 21 6 0 -1.861606 -1.312921 1.318909 + 22 1 0 -0.128070 -0.232324 2.010713 + 23 6 0 -1.547610 -2.641091 -0.674810 + 24 1 0 0.442820 -2.618501 -1.513165 + 25 6 0 -2.378639 -2.170709 0.345177 + 26 1 0 -2.501308 -0.943758 2.114264 + 27 1 0 -1.941066 -3.312640 -1.431650 + 28 1 0 -3.420388 -2.472981 0.382331 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6738377 0.5260569 0.3397012 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1125.9975057634 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1125.9773577306 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state of the initial guess is 1-A. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.422265944 A.U. after 18 cycles + Convg = 0.3397D-08 -V/T = 2.0055 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 23 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 24 to 29 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 30 to 35 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 36 to 41 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 42 to 47 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 48 to 53 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 7: I= 54 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2009032961D+00 E2= -0.1083927057D+00 + alpha-beta T2 = 0.9995606898D+00 E2= -0.5589446368D+00 + beta-beta T2 = 0.2009032961D+00 E2= -0.1083927057D+00 + E2(B2PLYPD) = -0.7757300482D+00 E(B2PLYPD) = -0.70719799599217D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.26D-03 Max=9.28D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=3.41D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=8.98D-04 Max=2.15D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=7.05D-04 Max=2.08D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=4.52D-04 Max=1.17D-02 + LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-04 Max=3.91D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=9.50D-05 Max=1.75D-03 + LinEq1: Iter= 7 NonCon= 1 RMS=4.37D-05 Max=7.07D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=2.09D-05 Max=3.49D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-05 Max=2.11D-04 + LinEq1: Iter= 10 NonCon= 1 RMS=4.11D-06 Max=1.04D-04 + LinEq1: Iter= 11 NonCon= 1 RMS=2.31D-06 Max=4.94D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=7.84D-07 Max=1.39D-05 + LinEq1: Iter= 13 NonCon= 1 RMS=3.53D-07 Max=8.31D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=1.49D-07 Max=3.67D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=7.78D-08 Max=2.52D-06 + LinEq1: Iter= 16 NonCon= 1 RMS=4.50D-08 Max=1.35D-06 + LinEq1: Iter= 17 NonCon= 1 RMS=2.01D-08 Max=6.33D-07 + LinEq1: Iter= 18 NonCon= 1 RMS=7.77D-09 Max=1.68D-07 + LinEq1: Iter= 19 NonCon= 1 RMS=3.74D-09 Max=9.36D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=1.47D-09 Max=4.25D-08 + LinEq1: Iter= 21 NonCon= 1 RMS=9.27D-10 Max=3.51D-08 + LinEq1: Iter= 22 NonCon= 1 RMS=3.63D-10 Max=1.03D-08 + LinEq1: Iter= 23 NonCon= 1 RMS=1.29D-10 Max=2.19D-09 + LinEq1: Iter= 24 NonCon= 1 RMS=6.41D-11 Max=1.37D-09 + LinEq1: Iter= 25 NonCon= 0 RMS=2.07D-11 Max=4.91D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.80703 -14.89759 -10.67338 -10.66481 -10.65751 + Alpha occ. eigenvalues -- -10.64996 -10.64341 -10.63729 -10.63659 -10.63636 + Alpha occ. eigenvalues -- -10.63598 -10.63571 -10.63564 -10.63520 -10.63280 + Alpha occ. eigenvalues -- -10.63212 -10.63084 -1.28939 -1.02910 -0.98578 + Alpha occ. eigenvalues -- -0.97687 -0.91288 -0.87997 -0.86616 -0.86227 + Alpha occ. eigenvalues -- -0.85160 -0.74427 -0.72190 -0.70744 -0.70339 + Alpha occ. eigenvalues -- -0.66533 -0.64601 -0.60888 -0.59433 -0.56956 + Alpha occ. eigenvalues -- -0.56017 -0.55643 -0.54670 -0.52730 -0.51818 + Alpha occ. eigenvalues -- -0.51608 -0.50757 -0.49853 -0.49664 -0.45635 + Alpha occ. eigenvalues -- -0.43924 -0.42540 -0.41826 -0.41575 -0.40814 + Alpha occ. eigenvalues -- -0.38927 -0.35863 -0.32196 -0.29715 -0.29106 + Alpha occ. eigenvalues -- -0.28394 -0.26654 -0.23956 + Alpha virt. eigenvalues -- 0.01869 0.03142 0.04412 0.06021 0.06076 + Alpha virt. eigenvalues -- 0.08746 0.14658 0.15172 0.15535 0.18633 + Alpha virt. eigenvalues -- 0.19351 0.20499 0.20736 0.21537 0.22454 + Alpha virt. eigenvalues -- 0.23642 0.23939 0.24594 0.24746 0.26873 + Alpha virt. eigenvalues -- 0.29575 0.32434 0.33516 0.35576 0.36612 + Alpha virt. eigenvalues -- 0.36993 0.37754 0.38585 0.41184 0.41425 + Alpha virt. eigenvalues -- 0.43409 0.44445 0.50756 0.52260 0.53448 + Alpha virt. eigenvalues -- 0.54166 0.56063 0.57946 0.59015 0.60659 + Alpha virt. eigenvalues -- 0.61881 0.62571 0.63441 0.64093 0.64668 + Alpha virt. eigenvalues -- 0.65700 0.66439 0.67236 0.67957 0.68648 + Alpha virt. eigenvalues -- 0.68804 0.69791 0.70213 0.70467 0.71795 + Alpha virt. eigenvalues -- 0.72541 0.73094 0.75211 0.76192 0.77190 + Alpha virt. eigenvalues -- 0.78431 0.81486 0.82314 0.83447 0.85257 + Alpha virt. eigenvalues -- 0.86309 0.87342 0.88031 0.90023 0.91618 + Alpha virt. eigenvalues -- 0.92891 0.93241 0.93725 0.94099 0.94587 + Alpha virt. eigenvalues -- 0.94686 0.95202 0.95917 0.96502 0.97037 + Alpha virt. eigenvalues -- 0.98393 1.00214 1.00833 1.01596 1.04312 + Alpha virt. eigenvalues -- 1.04558 1.05410 1.07045 1.09024 1.09562 + Alpha virt. eigenvalues -- 1.11481 1.12809 1.13850 1.17207 1.17459 + Alpha virt. eigenvalues -- 1.19308 1.21169 1.21986 1.24069 1.26184 + Alpha virt. eigenvalues -- 1.27976 1.28926 1.29904 1.32405 1.33026 + Alpha virt. eigenvalues -- 1.35954 1.40241 1.42108 1.44261 1.48505 + Alpha virt. eigenvalues -- 1.49171 1.50311 1.52262 1.53459 1.55351 + Alpha virt. eigenvalues -- 1.55562 1.56652 1.57988 1.58830 1.59739 + Alpha virt. eigenvalues -- 1.60869 1.61902 1.63159 1.64318 1.66047 + Alpha virt. eigenvalues -- 1.67582 1.69924 1.70366 1.76364 1.79458 + Alpha virt. eigenvalues -- 1.83504 1.87009 1.89351 1.91598 1.92636 + Alpha virt. eigenvalues -- 1.93612 1.96335 1.97099 2.00603 2.02081 + Alpha virt. eigenvalues -- 2.02965 2.04397 2.05747 2.06787 2.07663 + Alpha virt. eigenvalues -- 2.11081 2.11914 2.15316 2.17807 2.18515 + Alpha virt. eigenvalues -- 2.18928 2.20019 2.23279 2.24715 2.26048 + Alpha virt. eigenvalues -- 2.26820 2.28468 2.28985 2.31891 2.33384 + Alpha virt. eigenvalues -- 2.33688 2.37722 2.40231 2.41493 2.41769 + Alpha virt. eigenvalues -- 2.42953 2.44054 2.45168 2.47773 2.49968 + Alpha virt. eigenvalues -- 2.52451 2.57457 2.64639 2.66232 2.67818 + Alpha virt. eigenvalues -- 2.71000 2.71727 2.72922 2.75087 2.76800 + Alpha virt. eigenvalues -- 2.79187 2.80310 2.81232 2.84232 2.86324 + Alpha virt. eigenvalues -- 2.86629 2.87718 2.89907 2.90939 2.93456 + Alpha virt. eigenvalues -- 2.96117 2.96901 3.01550 3.03201 3.09427 + Alpha virt. eigenvalues -- 3.22592 3.25266 3.34473 3.44853 3.50482 + Alpha virt. eigenvalues -- 3.58386 3.61354 4.15271 4.23831 4.27274 + Alpha virt. eigenvalues -- 4.31073 4.33492 4.36881 4.38259 4.42387 + Alpha virt. eigenvalues -- 4.47133 4.49440 4.52954 4.55704 4.64260 + Alpha virt. eigenvalues -- 4.68025 4.84499 4.92782 5.01651 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.711288 0.545377 0.019255 0.189100 -0.365799 -0.000500 + 2 C 0.545377 4.934506 0.231844 -0.089139 -0.045043 0.001024 + 3 C 0.019255 0.231844 5.022403 -0.063796 0.627894 0.014208 + 4 O 0.189100 -0.089139 -0.063796 8.301104 0.126594 -0.033091 + 5 C -0.365799 -0.045043 0.627894 0.126594 5.636517 0.344527 + 6 H -0.000500 0.001024 0.014208 -0.033091 0.344527 0.404527 + 7 C -0.074083 0.315339 -0.052943 0.002613 0.017558 -0.000225 + 8 C -0.003643 -0.049396 0.005693 -0.000096 0.000577 0.000003 + 9 C 0.001929 -0.034891 -0.018259 -0.000013 -0.000875 -0.000004 + 10 C 0.000243 0.006263 -0.000008 0.000000 0.000005 0.000000 + 11 H 0.003003 -0.004264 0.000382 -0.000125 0.000155 0.000000 + 12 C -0.000094 0.003584 0.000377 0.000000 0.000017 0.000000 + 13 H -0.000238 -0.003035 0.001132 -0.000007 -0.000049 0.000000 + 14 C 0.000008 0.000681 -0.000002 0.000000 -0.000001 0.000000 + 15 H -0.000003 -0.000191 0.000001 0.000000 0.000000 0.000000 + 16 H 0.000000 -0.000179 -0.000004 0.000000 0.000000 0.000000 + 17 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 + 18 C 0.025208 -0.019515 0.263117 0.001034 -0.136377 0.001741 + 19 C 0.000840 -0.016550 -0.045556 -0.000008 0.002423 0.000018 + 20 C 0.000276 0.002088 -0.059479 -0.000018 -0.003216 0.000071 + 21 C -0.000018 -0.000003 0.005030 0.000000 -0.000063 0.000000 + 22 H -0.000062 0.001899 -0.002826 -0.000017 0.000332 0.000010 + 23 C 0.000003 0.000147 0.005529 0.000000 0.000070 0.000001 + 24 H 0.000054 0.000260 -0.003592 -0.000010 0.001636 0.000030 + 25 C 0.000000 -0.000041 0.000654 0.000000 0.000027 0.000000 + 26 H 0.000000 -0.000013 -0.000162 0.000000 0.000000 0.000000 + 27 H 0.000000 0.000001 -0.000195 0.000000 -0.000004 0.000000 + 28 H 0.000000 0.000001 -0.000004 0.000000 0.000000 0.000000 + 7 8 9 10 11 12 + 1 N -0.074083 -0.003643 0.001929 0.000243 0.003003 -0.000094 + 2 C 0.315339 -0.049396 -0.034891 0.006263 -0.004264 0.003584 + 3 C -0.052943 0.005693 -0.018259 -0.000008 0.000382 0.000377 + 4 O 0.002613 -0.000096 -0.000013 0.000000 -0.000125 0.000000 + 5 C 0.017558 0.000577 -0.000875 0.000005 0.000155 0.000017 + 6 H -0.000225 0.000003 -0.000004 0.000000 0.000000 0.000000 + 7 C 4.854236 0.565896 0.539910 -0.034545 -0.038903 -0.029035 + 8 C 0.565896 4.904573 -0.049888 0.527888 0.369755 -0.037591 + 9 C 0.539910 -0.049888 4.955327 -0.038332 0.004032 0.546037 + 10 C -0.034545 0.527888 -0.038332 4.886670 -0.035885 -0.036059 + 11 H -0.038903 0.369755 0.004032 -0.035885 0.519347 0.000186 + 12 C -0.029035 -0.037591 0.546037 -0.036059 0.000186 4.862139 + 13 H -0.042189 0.003793 0.370746 0.000234 -0.000126 -0.031326 + 14 C -0.028164 -0.045477 -0.043420 0.557687 0.003512 0.552096 + 15 H 0.002916 -0.033993 0.000550 0.369803 -0.003496 0.003460 + 16 H 0.002907 0.000632 -0.033678 0.003432 0.000014 0.369554 + 17 H 0.000365 0.003699 0.003906 -0.037591 -0.000131 -0.037108 + 18 C -0.034858 -0.001427 -0.008961 -0.000055 -0.000008 -0.000950 + 19 C -0.015446 -0.003272 -0.012951 0.000217 -0.000150 -0.003950 + 20 C -0.002604 -0.000121 -0.016300 0.000000 -0.000002 0.000749 + 21 C -0.003342 0.000191 -0.004667 0.000175 -0.000009 0.000398 + 22 H 0.000527 0.001376 -0.001499 0.000384 0.000169 0.000047 + 23 C 0.000288 -0.000010 -0.005034 -0.000001 0.000000 0.000310 + 24 H 0.000152 0.000001 -0.000222 0.000000 0.000000 -0.000014 + 25 C 0.000579 0.000028 0.000297 -0.000010 0.000001 0.000118 + 26 H -0.000036 -0.000010 -0.000094 0.000035 -0.000001 0.000021 + 27 H -0.000004 0.000000 -0.000021 0.000000 0.000000 0.000017 + 28 H -0.000001 0.000000 0.000024 0.000000 0.000000 -0.000047 + 13 14 15 16 17 18 + 1 N -0.000238 0.000008 -0.000003 0.000000 0.000000 0.025208 + 2 C -0.003035 0.000681 -0.000191 -0.000179 0.000002 -0.019515 + 3 C 0.001132 -0.000002 0.000001 -0.000004 0.000000 0.263117 + 4 O -0.000007 0.000000 0.000000 0.000000 0.000000 0.001034 + 5 C -0.000049 -0.000001 0.000000 0.000000 0.000000 -0.136377 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001741 + 7 C -0.042189 -0.028164 0.002916 0.002907 0.000365 -0.034858 + 8 C 0.003793 -0.045477 -0.033993 0.000632 0.003699 -0.001427 + 9 C 0.370746 -0.043420 0.000550 -0.033678 0.003906 -0.008961 + 10 C 0.000234 0.557687 0.369803 0.003432 -0.037591 -0.000055 + 11 H -0.000126 0.003512 -0.003496 0.000014 -0.000131 -0.000008 + 12 C -0.031326 0.552096 0.003460 0.369554 -0.037108 -0.000950 + 13 H 0.515210 0.003503 0.000013 -0.003191 -0.000135 -0.007475 + 14 C 0.003503 4.855865 -0.036883 -0.037434 0.371126 0.000058 + 15 H 0.000013 -0.036883 0.535758 -0.000145 -0.003625 -0.000001 + 16 H -0.003191 -0.037434 -0.000145 0.536462 -0.003564 -0.000036 + 17 H -0.000135 0.371126 -0.003625 -0.003564 0.538631 0.000001 + 18 C -0.007475 0.000058 -0.000001 -0.000036 0.000001 4.984246 + 19 C -0.005563 0.000072 -0.000004 -0.000116 0.000005 0.547826 + 20 C 0.001118 -0.000003 0.000000 0.000001 0.000000 0.573753 + 21 C -0.000221 0.000747 0.000000 -0.000124 -0.000017 -0.030140 + 22 H -0.000028 -0.000071 -0.000001 0.000003 -0.000001 -0.045033 + 23 C 0.001157 -0.000015 0.000000 0.000499 0.000001 -0.038082 + 24 H 0.000812 0.000001 0.000000 -0.000002 0.000000 -0.040681 + 25 C 0.000199 -0.000097 0.000000 0.000744 -0.000005 -0.028709 + 26 H 0.000000 0.000123 0.000000 -0.000010 0.000002 0.002971 + 27 H -0.000064 0.000000 0.000000 0.000005 0.000000 0.003061 + 28 H -0.000007 -0.000004 0.000000 0.000015 0.000000 0.000332 + 19 20 21 22 23 24 + 1 N 0.000840 0.000276 -0.000018 -0.000062 0.000003 0.000054 + 2 C -0.016550 0.002088 -0.000003 0.001899 0.000147 0.000260 + 3 C -0.045556 -0.059479 0.005030 -0.002826 0.005529 -0.003592 + 4 O -0.000008 -0.000018 0.000000 -0.000017 0.000000 -0.000010 + 5 C 0.002423 -0.003216 -0.000063 0.000332 0.000070 0.001636 + 6 H 0.000018 0.000071 0.000000 0.000010 0.000001 0.000030 + 7 C -0.015446 -0.002604 -0.003342 0.000527 0.000288 0.000152 + 8 C -0.003272 -0.000121 0.000191 0.001376 -0.000010 0.000001 + 9 C -0.012951 -0.016300 -0.004667 -0.001499 -0.005034 -0.000222 + 10 C 0.000217 0.000000 0.000175 0.000384 -0.000001 0.000000 + 11 H -0.000150 -0.000002 -0.000009 0.000169 0.000000 0.000000 + 12 C -0.003950 0.000749 0.000398 0.000047 0.000310 -0.000014 + 13 H -0.005563 0.001118 -0.000221 -0.000028 0.001157 0.000812 + 14 C 0.000072 -0.000003 0.000747 -0.000071 -0.000015 0.000001 + 15 H -0.000004 0.000000 0.000000 -0.000001 0.000000 0.000000 + 16 H -0.000116 0.000001 -0.000124 0.000003 0.000499 -0.000002 + 17 H 0.000005 0.000000 -0.000017 -0.000001 0.000001 0.000000 + 18 C 0.547826 0.573753 -0.030140 -0.045033 -0.038082 -0.040681 + 19 C 4.933890 -0.043799 0.547437 0.371877 -0.038303 0.004251 + 20 C -0.043799 4.956537 -0.039826 0.004224 0.531291 0.372276 + 21 C 0.547437 -0.039826 4.847391 -0.032063 -0.035667 0.000140 + 22 H 0.371877 0.004224 -0.032063 0.519970 0.000176 -0.000136 + 23 C -0.038303 0.531291 -0.035667 0.000176 4.875297 -0.035885 + 24 H 0.004251 0.372276 0.000140 -0.000136 -0.035885 0.525828 + 25 C -0.044017 -0.046834 0.554432 0.003580 0.559080 0.003617 + 26 H -0.033980 0.000625 0.370486 -0.003595 0.003477 0.000013 + 27 H 0.000565 -0.035296 0.003526 0.000013 0.369908 -0.003633 + 28 H 0.003876 0.003781 -0.036809 -0.000131 -0.037571 -0.000130 + 25 26 27 28 + 1 N 0.000000 0.000000 0.000000 0.000000 + 2 C -0.000041 -0.000013 0.000001 0.000001 + 3 C 0.000654 -0.000162 -0.000195 -0.000004 + 4 O 0.000000 0.000000 0.000000 0.000000 + 5 C 0.000027 0.000000 -0.000004 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 + 7 C 0.000579 -0.000036 -0.000004 -0.000001 + 8 C 0.000028 -0.000010 0.000000 0.000000 + 9 C 0.000297 -0.000094 -0.000021 0.000024 + 10 C -0.000010 0.000035 0.000000 0.000000 + 11 H 0.000001 -0.000001 0.000000 0.000000 + 12 C 0.000118 0.000021 0.000017 -0.000047 + 13 H 0.000199 0.000000 -0.000064 -0.000007 + 14 C -0.000097 0.000123 0.000000 -0.000004 + 15 H 0.000000 0.000000 0.000000 0.000000 + 16 H 0.000744 -0.000010 0.000005 0.000015 + 17 H -0.000005 0.000002 0.000000 0.000000 + 18 C -0.028709 0.002971 0.003061 0.000332 + 19 C -0.044017 -0.033980 0.000565 0.003876 + 20 C -0.046834 0.000625 -0.035296 0.003781 + 21 C 0.554432 0.370486 0.003526 -0.036809 + 22 H 0.003580 -0.003595 0.000013 -0.000131 + 23 C 0.559080 0.003477 0.369908 -0.037571 + 24 H 0.003617 0.000013 -0.003633 -0.000130 + 25 C 4.858243 -0.036774 -0.036627 0.371919 + 26 H -0.036774 0.532444 -0.000146 -0.003588 + 27 H -0.036627 -0.000146 0.536065 -0.003624 + 28 H 0.371919 -0.003588 -0.003624 0.537404 + Mulliken atomic charges: + 1 + 1 N -0.052144 + 2 C 0.219242 + 3 C 0.049305 + 4 O -0.434125 + 5 C -0.206906 + 6 H 0.267660 + 7 C 0.053093 + 8 C -0.159181 + 9 C -0.153649 + 10 C -0.170550 + 11 H 0.182544 + 12 C -0.162936 + 13 H 0.195738 + 14 C -0.153907 + 15 H 0.165839 + 16 H 0.164216 + 17 H 0.164438 + 18 C -0.011038 + 19 C -0.149633 + 20 C -0.199295 + 21 C -0.146983 + 22 H 0.180876 + 23 C -0.156665 + 24 H 0.175234 + 25 C -0.160401 + 26 H 0.168213 + 27 H 0.166452 + 28 H 0.164563 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.052144 + 2 C 0.219242 + 3 C 0.049305 + 4 O -0.434125 + 5 C 0.060754 + 7 C 0.053093 + 8 C 0.023363 + 9 C 0.042089 + 10 C -0.004711 + 12 C 0.001280 + 14 C 0.010531 + 18 C -0.011038 + 19 C 0.031243 + 20 C -0.024061 + 21 C 0.021229 + 23 C 0.009788 + 25 C 0.004162 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 3314.8609 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -3.5754 Y= -1.1958 Z= 0.4448 Tot= 3.7962 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -96.3869 YY= -94.8456 ZZ= -94.5307 + XY= -5.7659 XZ= 1.9233 YZ= 7.2974 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.1325 YY= 0.4088 ZZ= 0.7237 + XY= -5.7659 XZ= 1.9233 YZ= 7.2974 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -30.0525 YYY= 16.5680 ZZZ= 1.1626 XYY= -10.0961 + XXY= -24.1889 XXZ= 4.5891 XZZ= 1.0447 YZZ= -1.8571 + YYZ= 0.2254 XYZ= -0.2405 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2174.6602 YYYY= -1811.1416 ZZZZ= -414.0587 XXXY= -89.5915 + XXXZ= 24.4307 YYYX= -9.5712 YYYZ= 89.6041 ZZZX= -7.3863 + ZZZY= 22.6454 XXYY= -624.1804 XXZZ= -431.2754 YYZZ= -371.9328 + XXYZ= 2.3453 YYXZ= 6.9638 ZZXY= 11.6703 + N-N= 1.125977357731D+03 E-N=-3.895142501233D+03 KE= 7.025373568579D+02 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.235142633 -0.017161583 -0.035992292 + 2 6 0.041604791 0.030603530 0.009098683 + 3 6 -0.008697891 -0.070248190 -0.003886076 + 4 8 0.063256595 -0.042560993 0.007090481 + 5 6 0.075319693 0.112816441 0.015157259 + 6 1 0.038034518 -0.006667039 0.005903162 + 7 6 -0.026071391 -0.007555648 -0.005243323 + 8 6 0.002291388 0.003070354 -0.004880092 + 9 6 -0.014816654 -0.003009015 -0.009611199 + 10 6 0.000049688 -0.002461756 0.000258552 + 11 1 0.000188811 0.000529472 -0.000351473 + 12 6 0.000139273 0.002205634 -0.001113793 + 13 1 -0.008682601 -0.003623280 -0.001973498 + 14 6 -0.000530201 0.000610010 0.001779063 + 15 1 0.000038854 -0.000179733 0.000088828 + 16 1 0.000202254 0.000170300 -0.000106989 + 17 1 -0.000019868 -0.000116773 0.000115494 + 18 6 0.054990882 -0.001593675 0.011923057 + 19 6 0.010331651 0.001966226 0.005085752 + 20 6 0.006944913 0.002611050 0.007590380 + 21 6 0.000030251 0.001418569 0.000415369 + 22 1 0.001008253 -0.000456812 0.000401722 + 23 6 -0.000156190 -0.000991886 -0.000653294 + 24 1 0.000280538 0.000294983 -0.000040678 + 25 6 -0.000385381 0.000087382 -0.000940322 + 26 1 -0.000206257 0.000262161 -0.000077927 + 27 1 -0.000083104 -0.000105329 -0.000090457 + 28 1 0.000079817 0.000085600 0.000053613 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.235142633 RMS 0.033688758 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.237742510 RMS 0.032055149 + Search for a local minimum. + Step number 1 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + Eigenvalues --- 0.00230 0.00568 0.01244 0.01451 0.01497 + Eigenvalues --- 0.01733 0.01859 0.01865 0.02031 0.02047 + Eigenvalues --- 0.02087 0.02090 0.02107 0.02108 0.02123 + Eigenvalues --- 0.02128 0.02131 0.02135 0.02141 0.02141 + Eigenvalues --- 0.02146 0.02156 0.02156 0.02159 0.02726 + Eigenvalues --- 0.04006 0.06398 0.15997 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.21999 0.21999 0.22000 + Eigenvalues --- 0.22000 0.23474 0.23475 0.23841 0.24783 + Eigenvalues --- 0.24969 0.24984 0.24986 0.24994 0.25000 + Eigenvalues --- 0.35323 0.35350 0.35355 0.35358 0.35358 + Eigenvalues --- 0.35388 0.35392 0.35406 0.35438 0.35599 + Eigenvalues --- 0.37861 0.38481 0.38941 0.41327 0.41503 + Eigenvalues --- 0.41847 0.41891 0.45130 0.45267 0.45485 + Eigenvalues --- 0.45595 0.46230 0.46258 0.46640 0.46831 + Eigenvalues --- 0.88084 0.91124 0.931301000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-2.65477956D-01 EMin= 2.30203629D-03 + Linear search not attempted -- first point. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.416 + Iteration 1 RMS(Cart)= 0.19836019 RMS(Int)= 0.00347385 + Iteration 2 RMS(Cart)= 0.00755799 RMS(Int)= 0.00036562 + Iteration 3 RMS(Cart)= 0.00003460 RMS(Int)= 0.00036522 + Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036522 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.31496 -0.00602 0.00000 -0.00209 -0.00221 2.31276 + R2 2.32235 -0.00518 0.00000 -0.00181 -0.00134 2.32101 + R3 3.02356 0.15433 0.00000 0.12735 0.12661 3.15017 + R4 2.73019 0.02735 0.00000 0.01736 0.01736 2.74755 + R5 2.33778 0.10882 0.00000 0.03942 0.03918 2.37696 + R6 2.73672 0.02351 0.00000 0.01502 0.01502 2.75174 + R7 3.53754 0.03177 0.00000 0.04146 0.04220 3.57974 + R8 2.01214 -0.00965 0.00000 -0.00624 -0.00654 2.00560 + R9 2.65890 -0.00257 0.00000 -0.00150 -0.00150 2.65740 + R10 2.65368 0.00295 0.00000 0.00173 0.00173 2.65542 + R11 2.63178 0.00123 0.00000 0.00068 0.00068 2.63246 + R12 2.05021 0.00009 0.00000 0.00006 0.00006 2.05027 + R13 2.63233 -0.00143 0.00000 -0.00080 -0.00080 2.63154 + R14 2.04714 -0.00649 0.00000 -0.00434 -0.00434 2.04280 + R15 2.64169 -0.00372 0.00000 -0.00215 -0.00215 2.63953 + R16 2.05098 0.00006 0.00000 0.00004 0.00004 2.05102 + R17 2.63971 -0.00111 0.00000 -0.00064 -0.00064 2.63907 + R18 2.05050 0.00003 0.00000 0.00002 0.00002 2.05052 + R19 2.05097 0.00012 0.00000 0.00008 0.00008 2.05105 + R20 2.65251 -0.00011 0.00000 -0.00008 -0.00008 2.65244 + R21 2.65472 -0.00096 0.00000 -0.00057 -0.00056 2.65415 + R22 2.63317 -0.00132 0.00000 -0.00075 -0.00075 2.63241 + R23 2.04970 -0.00048 0.00000 -0.00032 -0.00032 2.04938 + R24 2.63536 0.00033 0.00000 0.00020 0.00020 2.63556 + R25 2.05042 0.00028 0.00000 0.00019 0.00019 2.05061 + R26 2.63972 0.00001 0.00000 0.00001 0.00001 2.63973 + R27 2.05110 -0.00017 0.00000 -0.00011 -0.00011 2.05099 + R28 2.64038 -0.00100 0.00000 -0.00056 -0.00056 2.63982 + R29 2.05154 0.00005 0.00000 0.00003 0.00003 2.05158 + R30 2.05102 -0.00005 0.00000 -0.00003 -0.00003 2.05098 + A1 2.47775 -0.23774 0.00000 -0.19180 -0.19311 2.28464 + A2 1.71889 0.02019 0.00000 0.01615 0.01417 1.73305 + A3 2.42902 -0.09134 0.00000 -0.07404 -0.07302 2.35600 + A4 2.12825 0.07051 0.00000 0.05704 0.05803 2.18628 + A5 1.84097 0.05355 0.00000 0.04309 0.04109 1.88206 + A6 1.75472 0.08380 0.00000 0.06768 0.06870 1.82341 + A7 2.68711 -0.13730 0.00000 -0.11067 -0.10967 2.57743 + A8 2.09536 -0.02166 0.00000 -0.01740 -0.01743 2.07793 + A9 2.09922 0.02904 0.00000 0.02349 0.02347 2.12269 + A10 2.08809 -0.00714 0.00000 -0.00574 -0.00576 2.08233 + A11 2.09369 0.00530 0.00000 0.00446 0.00446 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0.01340 + D56 -3.13319 -0.00004 0.00000 -0.00007 -0.00007 -3.13326 + D57 -3.14141 0.00135 0.00000 0.00197 0.00198 -3.13943 + D58 -0.00309 0.00013 0.00000 0.00019 0.00019 -0.00290 + D59 -0.00339 -0.00080 0.00000 -0.00118 -0.00118 -0.00457 + D60 3.14148 0.00042 0.00000 0.00061 0.00061 -3.14110 + D61 3.13534 -0.00134 0.00000 -0.00196 -0.00196 3.13338 + D62 -0.00298 -0.00012 0.00000 -0.00018 -0.00018 -0.00315 + Item Value Threshold Converged? + Maximum Force 0.237743 0.000450 NO + RMS Force 0.032055 0.000300 NO + Maximum Displacement 0.742519 0.001800 NO + RMS Displacement 0.202983 0.001200 NO + Predicted change in Energy=-9.931296D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.168070 2.554166 -0.183372 + 2 6 0 -0.738841 1.408068 -0.176380 + 3 6 0 0.871591 1.725407 0.114643 + 4 8 0 -0.592497 3.629347 -0.037618 + 5 6 0 1.017242 2.974171 0.153573 + 6 1 0 1.246342 4.008720 0.213742 + 7 6 0 -1.340405 0.084923 -0.213080 + 8 6 0 -2.421559 -0.197695 0.640579 + 9 6 0 -0.850282 -0.924006 -1.059480 + 10 6 0 -3.005695 -1.462341 0.636924 + 11 1 0 -2.796382 0.582944 1.294214 + 12 6 0 -1.433023 -2.188713 -1.048451 + 13 1 0 -0.010018 -0.717851 -1.707572 + 14 6 0 -2.510026 -2.462557 -0.202647 + 15 1 0 -3.844611 -1.668324 1.294027 + 16 1 0 -1.043851 -2.961844 -1.702841 + 17 1 0 -2.961758 -3.449441 -0.197759 + 18 6 0 1.494315 0.411086 0.186574 + 19 6 0 1.212776 -0.465484 1.246046 + 20 6 0 2.381593 0.002893 -0.822776 + 21 6 0 1.809021 -1.723507 1.294575 + 22 1 0 0.519789 -0.155813 2.020632 + 23 6 0 2.967391 -1.261866 -0.774308 + 24 1 0 2.602740 0.683612 -1.638400 + 25 6 0 2.681397 -2.129953 0.282124 + 26 1 0 1.583538 -2.391632 2.119636 + 27 1 0 3.650312 -1.567544 -1.560953 + 28 1 0 3.138578 -3.113630 0.318378 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.223857 0.000000 + 3 C 2.221682 1.667000 0.000000 + 4 O 1.228227 2.230415 2.406600 0.000000 + 5 C 2.250673 2.376000 1.257833 1.748448 0.000000 + 6 H 2.846544 3.294926 2.315983 1.894317 1.061319 + 7 C 2.475428 1.453939 2.773358 3.626719 3.747091 + 8 C 3.134145 2.465246 3.849645 4.295540 4.703538 + 9 C 3.600866 2.496168 3.370875 4.673722 4.489425 + 10 C 4.492447 3.746910 5.046569 5.674840 6.008352 + 11 H 2.953028 2.660254 4.018785 3.988916 4.643572 + 12 C 4.828402 3.765532 4.688749 5.964737 5.839866 + 13 H 3.790826 2.719423 3.172887 4.693203 4.260299 + 14 C 5.193142 4.256704 5.392128 6.388697 6.490496 + 15 H 5.213060 4.612167 5.928820 6.357266 6.818432 + 16 H 5.722813 4.638884 5.379822 6.813258 6.552149 + 17 H 6.265845 5.342023 6.447573 7.466476 7.564302 + 18 C 3.437724 2.472386 1.456159 3.842167 2.607316 + 19 C 4.102432 3.056518 2.489273 4.655581 3.614271 + 20 C 4.417911 3.482737 2.475058 4.755297 3.412214 + 21 C 5.417184 4.296751 3.763777 6.016234 4.898671 + 22 H 3.879495 2.976026 2.701026 4.449832 3.678338 + 23 C 5.658034 4.606759 3.755850 6.094217 4.754793 + 24 H 4.453660 3.718669 2.674953 4.631349 3.312345 + 25 C 6.080794 4.942251 4.262305 6.632507 5.370105 + 26 H 6.110328 5.010275 4.634315 6.755817 5.742643 + 27 H 6.488684 5.480508 4.623033 6.879655 5.522665 + 28 H 7.136027 5.977033 5.347618 7.714622 6.448919 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.719070 0.000000 + 8 C 5.597286 1.406237 0.000000 + 9 C 5.508967 1.405187 2.426240 0.000000 + 10 C 6.942003 2.426875 1.393039 2.795245 0.000000 + 11 H 5.408048 2.154027 1.084956 3.405596 2.158480 + 12 C 6.868792 2.424014 2.791806 1.392549 2.416899 + 13 H 5.254556 2.155894 3.405863 1.081002 3.876210 + 14 C 7.494072 2.803173 2.418358 2.419928 1.396781 + 15 H 7.701535 3.408268 2.148213 3.880594 1.085354 + 16 H 7.583340 3.404427 3.876883 2.145732 3.401740 + 17 H 8.573307 3.888540 3.401246 3.402751 2.155734 + 18 C 3.606272 2.881274 3.988835 2.971911 4.895164 + 19 C 4.591870 2.991777 3.694143 3.127603 4.377242 + 20 C 4.290666 3.772496 5.025129 3.370488 5.770659 + 21 C 5.860310 3.932217 4.544626 3.640422 4.866437 + 22 H 4.597397 2.916804 3.249281 3.457500 4.006332 + 23 C 5.631814 4.548178 5.672315 3.843189 6.140808 + 24 H 4.040617 4.235369 5.586951 3.852654 6.421584 + 25 C 6.304551 4.617986 5.468297 3.965724 5.737125 + 26 H 6.686601 4.486015 4.800185 4.264292 4.911525 + 27 H 6.326399 5.427215 6.602337 4.573944 7.010289 + 28 H 7.370168 5.529419 6.286622 4.754361 6.370268 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.876714 0.000000 + 13 H 4.297280 2.150074 0.000000 + 14 C 3.405535 1.396536 3.399830 0.000000 + 15 H 2.483342 3.402024 4.961562 2.156839 0.000000 + 16 H 4.961777 1.085086 2.470697 2.156279 4.301007 + 17 H 4.302727 2.156419 4.295799 1.085368 2.485404 + 18 C 4.434691 4.105307 2.669326 4.944094 5.835625 + 19 C 4.144258 3.903138 3.206676 4.466125 5.198681 + 20 C 5.624014 4.405152 2.649932 5.512798 6.785237 + 21 C 5.150676 4.027039 3.651457 4.630555 5.653902 + 22 H 3.474253 4.167185 3.807372 4.409514 4.675855 + 23 C 6.395560 4.505313 3.167318 5.636538 7.130679 + 24 H 6.144988 4.988554 2.965701 6.172531 7.463180 + 25 C 6.195983 4.324620 3.632718 5.224606 6.620108 + 26 H 5.358463 4.379223 4.470848 4.706941 5.538014 + 27 H 7.371326 5.146728 3.760518 6.371484 8.020906 + 28 H 7.059793 4.860374 4.444985 5.709824 7.197620 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.486239 0.000000 + 18 C 4.624806 5.908295 0.000000 + 19 C 4.474384 5.330600 1.403609 0.000000 + 20 C 4.614960 6.392234 1.404518 2.421887 0.000000 + 21 C 4.319359 5.288312 2.425529 1.393013 2.791321 + 22 H 4.917624 5.281137 2.152869 1.084487 3.402422 + 23 C 4.454454 6.346077 2.427347 2.791904 1.394678 + 24 H 5.156659 7.079632 2.152534 3.401829 1.085138 + 25 C 4.302279 5.815198 2.806274 2.420011 2.420686 + 26 H 4.673290 5.210469 3.405865 2.147248 3.876652 + 27 H 4.898916 7.008516 3.408394 3.877546 2.149610 + 28 H 4.647696 6.131334 3.891606 3.403228 3.404112 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.155677 0.000000 + 23 C 2.415617 3.876313 0.000000 + 24 H 3.876409 4.293231 2.159748 0.000000 + 25 C 1.396887 3.404731 1.396930 3.407454 0.000000 + 26 H 1.085339 2.477954 3.400931 4.961726 2.156437 + 27 H 3.401281 4.961946 1.085648 2.484171 2.156857 + 28 H 2.157110 4.301675 2.156918 4.305246 1.085334 + 26 27 28 + 26 H 0.000000 + 27 H 4.300862 0.000000 + 28 H 2.486757 2.486794 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.315072 -1.614634 -0.212073 + 2 6 0 -1.262262 -0.990831 -0.195098 + 3 6 0 -1.858213 0.534881 0.114635 + 4 8 0 -3.474934 -1.238870 -0.063537 + 5 6 0 -3.113208 0.458332 0.150307 + 6 1 0 -4.172024 0.501290 0.209124 + 7 6 0 0.146075 -1.350022 -0.233907 + 8 6 0 0.612759 -2.375662 0.607384 + 9 6 0 1.054693 -0.679327 -1.070050 + 10 6 0 1.960385 -2.728404 0.601596 + 11 1 0 -0.091037 -2.890252 1.253138 + 12 6 0 2.402107 -1.030877 -1.061137 + 13 1 0 0.705245 0.119962 -1.708476 + 14 6 0 2.859438 -2.053870 -0.227684 + 15 1 0 2.309409 -3.526515 1.249049 + 16 1 0 3.095992 -0.503472 -1.707497 + 17 1 0 3.910341 -2.325195 -0.224410 + 18 6 0 -0.673922 1.377869 0.199631 + 19 6 0 0.236567 1.241033 1.259067 + 20 6 0 -0.426194 2.336063 -0.796947 + 21 6 0 1.370132 2.048368 1.320107 + 22 1 0 0.052105 0.494442 2.023716 + 23 6 0 0.715840 3.134298 -0.736070 + 24 1 0 -1.133707 2.444705 -1.612512 + 25 6 0 1.618766 2.991625 0.320236 + 26 1 0 2.065994 1.933121 2.145004 + 27 1 0 0.898161 3.870434 -1.512919 + 28 1 0 2.506718 3.614025 0.366160 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.5675351 0.5465976 0.3198261 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1103.0298627346 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1103.0114936343 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.514225720 A.U. after 18 cycles + Convg = 0.3358D-08 -V/T = 2.0061 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 23 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 24 to 29 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 30 to 35 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 36 to 41 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 42 to 47 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 48 to 53 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 7: I= 54 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1939945486D+00 E2= -0.1062641309D+00 + alpha-beta T2 = 0.9693269556D+00 E2= -0.5519870873D+00 + beta-beta T2 = 0.1939945486D+00 E2= -0.1062641309D+00 + E2(B2PLYPD) = -0.7645153492D+00 E(B2PLYPD) = -0.70727874106935D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.00D-03 Max=7.04D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.12D-03 Max=3.65D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=6.50D-04 Max=1.74D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.41D-04 Max=1.35D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=2.81D-04 Max=7.61D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-04 Max=1.86D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=5.39D-05 Max=1.45D-03 + LinEq1: Iter= 7 NonCon= 1 RMS=2.61D-05 Max=4.77D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=1.22D-05 Max=2.37D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=6.26D-06 Max=9.64D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=2.20D-06 Max=5.37D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-06 Max=2.55D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=3.86D-07 Max=6.25D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=1.88D-07 Max=4.68D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=7.78D-08 Max=2.47D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=3.84D-08 Max=1.03D-06 + LinEq1: Iter= 16 NonCon= 1 RMS=1.89D-08 Max=5.13D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=7.68D-09 Max=1.44D-07 + LinEq1: Iter= 18 NonCon= 1 RMS=3.03D-09 Max=6.77D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=1.48D-09 Max=3.41D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=5.88D-10 Max=1.26D-08 + LinEq1: Iter= 21 NonCon= 1 RMS=3.47D-10 Max=1.28D-08 + LinEq1: Iter= 22 NonCon= 1 RMS=1.33D-10 Max=2.56D-09 + LinEq1: Iter= 23 NonCon= 1 RMS=5.05D-11 Max=1.18D-09 + LinEq1: Iter= 24 NonCon= 0 RMS=2.57D-11 Max=4.69D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.170814527 0.003749448 -0.023790435 + 2 6 0.079268954 -0.003374942 0.014137538 + 3 6 -0.029971079 -0.076759992 -0.008360970 + 4 8 0.067057269 -0.005146958 0.006475610 + 5 6 -0.008797657 0.081231948 0.003254529 + 6 1 0.039578585 -0.001915222 0.006075065 + 7 6 -0.012047339 -0.003852484 -0.000938548 + 8 6 0.001274852 0.001651816 -0.002412890 + 9 6 -0.003314899 0.002259122 0.000357905 + 10 6 -0.000502375 -0.000865398 0.000297523 + 11 1 0.000110289 0.000278005 -0.000238410 + 12 6 0.000332370 -0.000047773 -0.000173048 + 13 1 0.000300349 -0.000031027 -0.001185182 + 14 6 -0.000396820 0.000265168 0.000425871 + 15 1 0.000036817 -0.000122711 0.000087208 + 16 1 -0.000002156 -0.000045269 -0.000098336 + 17 1 0.000052253 -0.000058971 -0.000013376 + 18 6 0.035846219 0.001452412 0.004248460 + 19 6 0.001767045 0.002602949 -0.000101681 + 20 6 0.000521338 -0.000053821 0.003495844 + 21 6 -0.000630164 -0.000415007 -0.000814148 + 22 1 0.000234207 0.000035378 0.000542463 + 23 6 -0.000524722 -0.001099807 -0.000992343 + 24 1 0.000423559 0.000135805 -0.000072690 + 25 6 0.000234132 0.000222855 -0.000264757 + 26 1 -0.000053401 0.000043494 0.000035488 + 27 1 -0.000034032 -0.000198656 -0.000042634 + 28 1 0.000050931 0.000059638 0.000065944 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.170814527 RMS 0.026162061 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.162836617 RMS 0.018385844 + Search for a local minimum. + Step number 2 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -8.07D-02 DEPred=-9.93D-02 R= 8.13D-01 + SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9970D-01 + Trust test= 8.13D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00232 0.00568 0.01161 0.01451 0.01524 + Eigenvalues --- 0.01648 0.01860 0.01877 0.02032 0.02047 + Eigenvalues --- 0.02088 0.02090 0.02107 0.02108 0.02123 + Eigenvalues --- 0.02128 0.02131 0.02135 0.02141 0.02141 + Eigenvalues --- 0.02146 0.02156 0.02156 0.02159 0.02523 + Eigenvalues --- 0.04006 0.06540 0.15998 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.20906 0.21999 0.21999 + Eigenvalues --- 0.22000 0.22001 0.23476 0.23479 0.24435 + Eigenvalues --- 0.24893 0.24977 0.24994 0.24999 0.35323 + Eigenvalues --- 0.35350 0.35355 0.35358 0.35358 0.35388 + Eigenvalues --- 0.35392 0.35406 0.35437 0.35569 0.37682 + Eigenvalues --- 0.38410 0.38762 0.41317 0.41504 0.41843 + Eigenvalues --- 0.41869 0.45122 0.45266 0.45484 0.45593 + Eigenvalues --- 0.46229 0.46254 0.46637 0.46830 0.68965 + Eigenvalues --- 0.84176 0.91599 1.113201000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-1.54821817D-01 EMin= 2.32037711D-03 + Quartic linear search produced a step of 1.25500. + Maximum step size ( 0.505) exceeded in Quadratic search. + -- Step size scaled by 0.639 + Iteration 1 RMS(Cart)= 0.25569310 RMS(Int)= 0.03588081 + Iteration 2 RMS(Cart)= 0.05756147 RMS(Int)= 0.01340532 + Iteration 3 RMS(Cart)= 0.02698165 RMS(Int)= 0.00417338 + Iteration 4 RMS(Cart)= 0.00331064 RMS(Int)= 0.00382629 + Iteration 5 RMS(Cart)= 0.00001615 RMS(Int)= 0.00382628 + Iteration 6 RMS(Cart)= 0.00000093 RMS(Int)= 0.00382628 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.31276 0.03344 -0.00277 0.04120 0.03853 2.35129 + R2 2.32101 0.03500 -0.00168 0.04687 0.05577 2.37679 + R3 3.15017 0.02828 0.15890 -0.08317 0.06513 3.21530 + R4 2.74755 0.00647 0.02179 -0.00538 0.01641 2.76396 + R5 2.37696 0.07903 0.04917 0.05480 0.09884 2.47580 + R6 2.75174 0.01397 0.01886 0.01542 0.03427 2.78601 + R7 3.57974 0.01132 0.05296 0.02318 0.08687 3.66661 + R8 2.00560 0.00236 -0.00821 0.00975 -0.00746 1.99814 + R9 2.65740 -0.00216 -0.00188 -0.00303 -0.00491 2.65249 + R10 2.65542 -0.00187 0.00218 -0.00616 -0.00398 2.65144 + R11 2.63246 0.00075 0.00086 0.00077 0.00163 2.63409 + R12 2.05027 0.00002 0.00008 -0.00003 0.00005 2.05032 + R13 2.63154 0.00024 -0.00100 0.00141 0.00041 2.63194 + R14 2.04280 0.00094 -0.00545 0.00762 0.00217 2.04497 + R15 2.63953 -0.00045 -0.00270 0.00170 -0.00101 2.63853 + R16 2.05102 0.00005 0.00005 0.00007 0.00012 2.05114 + R17 2.63907 0.00036 -0.00080 0.00163 0.00082 2.63989 + R18 2.05052 0.00009 0.00002 0.00021 0.00023 2.05075 + R19 2.05105 0.00003 0.00010 -0.00002 0.00008 2.05113 + R20 2.65244 -0.00158 -0.00009 -0.00336 -0.00345 2.64899 + R21 2.65415 -0.00079 -0.00071 -0.00110 -0.00180 2.65235 + R22 2.63241 0.00028 -0.00095 0.00144 0.00049 2.63290 + R23 2.04938 0.00025 -0.00040 0.00101 0.00061 2.05000 + R24 2.63556 0.00050 0.00025 0.00083 0.00108 2.63664 + R25 2.05061 0.00023 0.00024 0.00034 0.00058 2.05119 + R26 2.63973 -0.00009 0.00001 -0.00014 -0.00012 2.63961 + R27 2.05099 0.00001 -0.00014 0.00016 0.00002 2.05102 + R28 2.63982 -0.00073 -0.00070 -0.00081 -0.00152 2.63830 + R29 2.05158 0.00007 0.00004 0.00012 0.00017 2.05174 + R30 2.05098 -0.00003 -0.00004 -0.00003 -0.00008 2.05091 + A1 2.28464 -0.16284 -0.24235 -0.29109 -0.53767 1.74697 + A2 1.73305 0.01275 0.01778 -0.00872 -0.01049 1.72257 + A3 2.35600 -0.02661 -0.09164 0.02488 -0.05703 2.29897 + A4 2.18628 0.01393 0.07283 -0.01398 0.06870 2.25498 + A5 1.88206 0.02565 0.05157 -0.00288 0.02536 1.90742 + A6 1.82341 0.03438 0.08621 0.03721 0.13510 1.95851 + A7 2.57743 -0.06000 -0.13764 -0.03430 -0.16030 2.41713 + A8 2.07793 -0.00245 -0.02187 0.01481 -0.00709 2.07084 + A9 2.12269 0.00213 0.02946 -0.02312 0.00631 2.12901 + A10 2.08233 0.00034 -0.00722 0.00811 0.00086 2.08319 + A11 2.09815 0.00061 0.00560 -0.00394 0.00167 2.09982 + A12 2.07913 -0.00065 -0.00354 0.00138 -0.00216 2.07697 + A13 2.10588 0.00004 -0.00204 0.00254 0.00050 2.10638 + A14 2.09596 0.00001 0.00307 -0.00339 -0.00032 2.09564 + A15 2.08899 0.00043 0.00320 -0.00175 0.00145 2.09044 + A16 2.09812 -0.00044 -0.00621 0.00508 -0.00113 2.09699 + A17 2.09770 -0.00062 -0.00065 -0.00117 -0.00183 2.09587 + A18 2.08842 0.00040 0.00050 0.00075 0.00124 2.08966 + A19 2.09705 0.00023 0.00016 0.00042 0.00059 2.09763 + A20 2.10088 -0.00003 0.00137 -0.00128 0.00009 2.10097 + A21 2.08545 0.00001 -0.00104 0.00101 -0.00003 2.08542 + A22 2.09686 0.00002 -0.00033 0.00027 -0.00006 2.09680 + A23 2.09127 -0.00031 -0.00209 0.00165 -0.00045 2.09082 + A24 2.09521 0.00022 0.00097 -0.00048 0.00049 2.09570 + A25 2.09670 0.00009 0.00112 -0.00117 -0.00004 2.09666 + A26 2.11202 -0.00188 0.00284 -0.00878 -0.00596 2.10606 + A27 2.09091 0.00241 -0.00115 0.00896 0.00779 2.09870 + A28 2.08020 -0.00052 -0.00152 -0.00034 -0.00187 2.07833 + A29 2.09952 0.00019 0.00064 -0.00019 0.00045 2.09997 + A30 2.08170 0.00016 0.00048 0.00026 0.00074 2.08244 + A31 2.10192 -0.00035 -0.00112 -0.00009 -0.00122 2.10070 + A32 2.09893 0.00093 0.00147 0.00154 0.00301 2.10194 + A33 2.07897 -0.00026 -0.00079 0.00010 -0.00069 2.07829 + A34 2.10528 -0.00066 -0.00068 -0.00165 -0.00233 2.10295 + A35 2.09998 0.00032 0.00044 0.00072 0.00116 2.10114 + A36 2.08690 -0.00024 -0.00058 -0.00029 -0.00086 2.08604 + A37 2.09625 -0.00008 0.00014 -0.00043 -0.00029 2.09596 + A38 2.09882 -0.00055 -0.00064 -0.00110 -0.00174 2.09708 + A39 2.08790 0.00043 0.00039 0.00112 0.00150 2.08940 + A40 2.09646 0.00012 0.00025 -0.00002 0.00024 2.09670 + A41 2.08882 -0.00037 -0.00042 -0.00061 -0.00103 2.08779 + A42 2.09736 0.00016 0.00021 0.00021 0.00043 2.09779 + A43 2.09698 0.00020 0.00019 0.00041 0.00060 2.09759 + A44 3.24618 0.05849 0.03189 0.37234 0.39256 3.63874 + A45 3.12808 0.00021 -0.00049 0.00128 0.00081 3.12889 + D1 0.01422 0.00201 0.00209 0.01233 0.01395 0.02817 + D2 3.02034 0.00496 0.00244 0.02882 0.03113 3.05147 + D3 -0.04717 0.00027 -0.02412 0.04593 0.02368 -0.02349 + D4 3.11240 0.00058 -0.02541 0.04543 0.01921 3.13161 + D5 -3.07150 0.00202 -0.00805 0.02758 0.02034 -3.05116 + D6 0.08807 0.00232 -0.00934 0.02708 0.01587 0.10394 + D7 -0.82099 -0.00174 -0.01597 0.01229 -0.00288 -0.82387 + D8 2.34396 -0.00313 -0.03034 0.02230 -0.00728 2.33667 + D9 2.15662 0.00055 -0.02297 0.03371 0.00998 2.16660 + D10 -0.96162 -0.00083 -0.03735 0.04372 0.00557 -0.95604 + D11 -1.18842 0.00080 -0.00437 0.01166 0.00628 -1.18214 + D12 1.94266 0.00100 0.00896 -0.00559 0.00236 1.94502 + D13 1.98519 -0.00196 -0.01657 0.00907 -0.00650 1.97869 + D14 -1.16692 -0.00176 -0.00324 -0.00818 -0.01041 -1.17733 + D15 -3.12804 -0.00046 -0.00534 0.00384 -0.00131 -3.12935 + D16 0.02078 -0.00069 -0.00807 0.00599 -0.00193 0.01885 + D17 -0.00925 0.00092 0.00945 -0.00637 0.00305 -0.00620 + D18 3.13957 0.00069 0.00672 -0.00422 0.00243 -3.14118 + D19 3.11798 0.00053 0.00610 -0.00480 0.00146 3.11944 + D20 -0.00760 0.00041 0.00238 -0.00047 0.00204 -0.00556 + D21 -0.00020 -0.00082 -0.00803 0.00516 -0.00287 -0.00307 + D22 -3.12578 -0.00094 -0.01175 0.00949 -0.00229 -3.12807 + D23 0.01420 -0.00044 -0.00443 0.00294 -0.00147 0.01273 + D24 -3.13342 -0.00035 -0.00322 0.00195 -0.00128 -3.13470 + D25 -3.13474 -0.00021 -0.00167 0.00076 -0.00086 -3.13559 + D26 0.00083 -0.00011 -0.00046 -0.00023 -0.00066 0.00017 + D27 0.00476 0.00024 0.00160 -0.00055 0.00109 0.00585 + D28 -3.13678 0.00013 0.00080 -0.00017 0.00063 -3.13615 + D29 3.13024 0.00037 0.00544 -0.00497 0.00054 3.13078 + D30 -0.01129 0.00026 0.00464 -0.00459 0.00008 -0.01121 + D31 -0.00961 -0.00015 -0.00197 0.00168 -0.00032 -0.00992 + D32 3.13291 0.00009 0.00116 -0.00096 0.00018 3.13309 + D33 3.13804 -0.00024 -0.00319 0.00266 -0.00051 3.13753 + D34 -0.00263 0.00000 -0.00006 0.00002 -0.00002 -0.00265 + D35 0.00012 0.00026 0.00344 -0.00290 0.00053 0.00064 + D36 3.14078 0.00002 0.00031 -0.00026 0.00003 3.14082 + D37 -3.14153 0.00037 0.00425 -0.00328 0.00099 -3.14054 + D38 -0.00087 0.00013 0.00112 -0.00064 0.00050 -0.00037 + D39 3.13288 -0.00079 0.00620 -0.01461 -0.00838 3.12450 + D40 0.00076 -0.00038 0.00671 -0.01226 -0.00552 -0.00476 + D41 0.00174 -0.00101 -0.00706 0.00248 -0.00457 -0.00283 + D42 -3.13038 -0.00059 -0.00654 0.00483 -0.00171 -3.13208 + D43 -3.12421 0.00094 -0.00542 0.01441 0.00902 -3.11519 + D44 0.01625 0.00030 -0.00726 0.01233 0.00510 0.02135 + D45 0.00705 0.00112 0.00773 -0.00258 0.00514 0.01220 + D46 -3.13566 0.00049 0.00589 -0.00466 0.00122 -3.13445 + D47 -0.01200 0.00040 0.00215 -0.00009 0.00207 -0.00993 + D48 3.14077 0.00032 0.00182 -0.00016 0.00166 -3.14076 + D49 3.12001 -0.00002 0.00164 -0.00247 -0.00082 3.11919 + D50 -0.01041 -0.00010 0.00131 -0.00254 -0.00122 -0.01163 + D51 -0.00565 -0.00063 -0.00350 0.00030 -0.00320 -0.00886 + D52 3.13957 -0.00049 -0.00252 -0.00007 -0.00259 3.13697 + D53 3.13708 0.00002 -0.00163 0.00240 0.00078 3.13786 + D54 -0.00088 0.00016 -0.00065 0.00204 0.00139 0.00050 + D55 0.01340 0.00011 0.00215 -0.00222 -0.00007 0.01333 + D56 -3.13326 -0.00004 -0.00009 -0.00015 -0.00025 -3.13350 + D57 -3.13943 0.00018 0.00248 -0.00215 0.00034 -3.13910 + D58 -0.00290 0.00004 0.00024 -0.00008 0.00016 -0.00274 + D59 -0.00457 0.00000 -0.00148 0.00211 0.00063 -0.00394 + D60 -3.14110 0.00015 0.00076 0.00005 0.00080 -3.14030 + D61 3.13338 -0.00013 -0.00246 0.00248 0.00002 3.13339 + D62 -0.00315 0.00001 -0.00022 0.00042 0.00019 -0.00296 + Item Value Threshold Converged? + Maximum Force 0.162837 0.000450 NO + RMS Force 0.018386 0.000300 NO + Maximum Displacement 1.009943 0.001800 NO + RMS Displacement 0.291463 0.001200 NO + Predicted change in Energy=-9.760461D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.281982 2.481325 -0.215776 + 2 6 0 -0.856858 1.312105 -0.197199 + 3 6 0 0.785727 1.640341 0.101398 + 4 8 0 -0.207216 3.109532 -0.036479 + 5 6 0 0.963655 2.936866 0.163258 + 6 1 0 1.581202 3.784933 0.295350 + 7 6 0 -1.548219 0.024115 -0.245816 + 8 6 0 -2.655860 -0.177211 0.592516 + 9 6 0 -1.123193 -1.016254 -1.085829 + 10 6 0 -3.331432 -1.396436 0.584983 + 11 1 0 -2.979800 0.631327 1.239442 + 12 6 0 -1.795440 -2.236029 -1.080935 + 13 1 0 -0.262381 -0.872649 -1.725696 + 14 6 0 -2.899369 -2.430888 -0.247327 + 15 1 0 -4.190736 -1.539666 1.232451 + 16 1 0 -1.455473 -3.035903 -1.730782 + 17 1 0 -3.420743 -3.382880 -0.247264 + 18 6 0 1.591740 0.409561 0.196611 + 19 6 0 1.416607 -0.478823 1.266705 + 20 6 0 2.535293 0.103755 -0.796457 + 21 6 0 2.167914 -1.649956 1.338773 + 22 1 0 0.682077 -0.250639 2.031698 + 23 6 0 3.277831 -1.075433 -0.726679 + 24 1 0 2.675644 0.794964 -1.621516 + 25 6 0 3.094826 -1.957351 0.340046 + 26 1 0 2.021217 -2.328993 2.172666 + 27 1 0 4.001559 -1.302445 -1.503536 + 28 1 0 3.673017 -2.874133 0.395425 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.244248 0.000000 + 3 C 2.254612 1.701466 0.000000 + 4 O 1.257742 1.917970 1.778614 0.000000 + 5 C 2.322514 2.466586 1.310139 1.200269 0.000000 + 6 H 3.187235 3.507367 2.295577 1.940288 1.057369 + 7 C 2.471774 1.462622 2.860079 3.370744 3.867942 + 8 C 3.099789 2.465385 3.922910 4.146586 4.794020 + 9 C 3.607668 2.506362 3.480084 4.354568 4.641370 + 10 C 4.458530 3.751202 5.138761 5.518214 6.115810 + 11 H 2.902196 2.652222 4.061090 3.931501 4.693029 + 12 C 4.823439 3.775073 4.804849 5.673479 5.993285 + 13 H 3.816882 2.731823 3.279012 4.325999 4.425350 + 14 C 5.171729 4.264313 5.502404 6.163473 6.626034 + 15 H 5.169776 4.614243 6.013062 6.252492 6.910156 + 16 H 5.724085 4.649236 5.499738 6.495782 6.716662 + 17 H 6.242130 5.349663 6.561151 7.247248 7.702640 + 18 C 3.566589 2.639187 1.474294 3.252756 2.604396 + 19 C 4.271137 3.243313 2.499361 4.148660 3.617968 + 20 C 4.534493 3.650467 2.495640 4.139277 3.378997 + 21 C 5.602312 4.503583 3.777247 5.494114 4.885797 + 22 H 4.046269 3.127055 2.704183 4.044619 3.705475 + 23 C 5.805467 4.803784 3.777793 5.489614 4.716561 + 24 H 4.525785 3.843785 2.693489 4.022493 3.271708 + 25 C 6.258373 5.156916 4.281621 6.059584 5.341021 + 26 H 6.305152 5.211254 4.644588 6.278836 5.734582 + 27 H 6.625032 5.669797 4.645145 6.271490 5.475292 + 28 H 7.321647 6.196415 5.366877 7.144718 6.415782 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.922387 0.000000 + 8 C 5.808579 1.403638 0.000000 + 9 C 5.680916 1.403081 2.422788 0.000000 + 10 C 7.145939 2.426528 1.393902 2.795080 0.000000 + 11 H 5.624881 2.150377 1.084981 3.401235 2.159580 + 12 C 7.039024 2.422146 2.789174 1.392763 2.416500 + 13 H 5.401527 2.155832 3.403892 1.082150 3.877198 + 14 C 7.681566 2.802257 2.417373 2.420553 1.396249 + 15 H 7.908526 3.407870 2.149801 3.880490 1.085418 + 16 H 7.736305 3.402563 3.874372 2.146010 3.401447 + 17 H 8.757364 3.887668 3.400969 3.403358 2.155591 + 18 C 3.376833 3.194316 4.306176 3.323923 5.258334 + 19 C 4.376099 3.366135 4.138900 3.503404 4.883711 + 20 C 3.956438 4.121240 5.381102 3.837015 6.211072 + 21 C 5.565158 4.372995 5.098498 4.136625 5.556553 + 22 H 4.484325 3.199497 3.635720 3.682953 4.417475 + 23 C 5.248452 4.973027 6.144572 4.416051 6.745803 + 24 H 3.716463 4.508634 5.854230 4.242480 6.764306 + 25 C 5.938593 5.082058 6.025200 4.550876 6.455339 + 26 H 6.410774 4.911928 5.385359 4.714699 5.660498 + 27 H 5.914012 5.843086 7.069711 5.149706 7.625188 + 28 H 6.980607 6.006025 6.882363 5.352519 7.161133 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.874092 0.000000 + 13 H 4.293990 2.150532 0.000000 + 14 C 3.405013 1.396972 3.401086 0.000000 + 15 H 2.485885 3.402076 4.962612 2.156768 0.000000 + 16 H 4.959272 1.085208 2.470458 2.156737 4.301295 + 17 H 4.303322 2.156823 4.296774 1.085412 2.485937 + 18 C 4.694216 4.483777 2.962616 5.332475 6.189465 + 19 C 4.534487 4.349303 3.453776 4.972977 5.706913 + 20 C 5.902497 4.930595 3.105452 6.021753 7.215038 + 21 C 5.631437 4.680454 3.987670 5.366836 6.360496 + 22 H 3.849010 4.446161 3.923889 4.772232 5.103400 + 23 C 6.777655 5.216374 3.684054 6.342305 7.735192 + 24 H 6.340025 5.428603 3.379908 6.585992 7.793767 + 25 C 6.664176 5.100152 4.088363 6.041491 7.351888 + 26 H 5.885964 5.016117 4.746891 5.484424 6.332092 + 27 H 7.746146 5.886881 4.291301 7.104523 8.640347 + 28 H 7.567073 5.700073 4.898208 6.618598 8.019976 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.486665 0.000000 + 18 C 4.987141 6.301160 0.000000 + 19 C 4.875699 5.841712 1.401784 0.000000 + 20 C 5.163007 6.923338 1.403564 2.418159 0.000000 + 21 C 4.946914 6.062312 2.424483 1.393273 2.787414 + 22 H 5.146170 5.642493 2.151951 1.084811 3.399774 + 23 C 5.220712 7.101059 2.429109 2.791716 1.395248 + 24 H 5.635034 7.517239 2.151504 3.398460 1.085445 + 25 C 5.114374 6.695498 2.807510 2.420984 2.419272 + 26 H 5.274846 6.048277 3.404250 2.146962 3.872754 + 27 H 5.730246 7.810057 3.410086 3.877443 2.151115 + 28 H 5.554127 7.140959 3.892799 3.404119 3.403354 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.155445 0.000000 + 23 C 2.414142 3.876450 0.000000 + 24 H 3.872820 4.291103 2.159107 0.000000 + 25 C 1.396822 3.405276 1.396128 3.405683 0.000000 + 26 H 1.085352 2.476433 3.399514 4.958144 2.156212 + 27 H 3.400255 4.962170 1.085736 2.484169 2.156354 + 28 H 2.157278 4.301841 2.156528 4.304076 1.085293 + 26 27 28 + 26 H 0.000000 + 27 H 4.300001 0.000000 + 28 H 2.486807 2.486804 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.852220 2.699909 -0.196759 + 2 6 0 -0.631897 1.475406 -0.182582 + 3 6 0 1.049433 1.519515 0.074651 + 4 8 0 0.317844 3.136161 -0.046595 + 5 6 0 1.446825 2.766887 0.125700 + 6 1 0 2.202720 3.497576 0.238601 + 7 6 0 -1.533300 0.323847 -0.208047 + 8 6 0 -2.638059 0.314691 0.657761 + 9 6 0 -1.312295 -0.774385 -1.052843 + 10 6 0 -3.511196 -0.771759 0.672642 + 11 1 0 -2.803681 1.167108 1.308252 + 12 6 0 -2.181944 -1.861932 -1.025617 + 13 1 0 -0.455623 -0.779929 -1.714003 + 14 6 0 -3.282062 -1.865353 -0.164653 + 15 1 0 -4.366131 -0.766096 1.341362 + 16 1 0 -1.999131 -2.708543 -1.679458 + 17 1 0 -3.957643 -2.714709 -0.147239 + 18 6 0 1.636388 0.169583 0.156562 + 19 6 0 1.339066 -0.675134 1.235010 + 20 6 0 2.489409 -0.293191 -0.857435 + 21 6 0 1.881708 -1.956998 1.294802 + 22 1 0 0.673133 -0.324617 2.016346 + 23 6 0 3.021984 -1.581502 -0.799680 + 24 1 0 2.724953 0.363353 -1.689095 + 25 6 0 2.717925 -2.418511 0.275558 + 26 1 0 1.642199 -2.600460 2.135386 + 27 1 0 3.677183 -1.929036 -1.592622 + 28 1 0 3.132891 -3.420283 0.321567 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6100851 0.4615259 0.2996068 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1093.5187128332 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1093.5023478863 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.463192517 A.U. after 16 cycles + Convg = 0.4249D-08 -V/T = 2.0050 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1817921137D+00 E2= -0.1032023646D+00 + alpha-beta T2 = 0.9142516234D+00 E2= -0.5392908665D+00 + beta-beta T2 = 0.1817921137D+00 E2= -0.1032023646D+00 + E2(B2PLYPD) = -0.7456955957D+00 E(B2PLYPD) = -0.70720888811253D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.51D-03 Max=3.32D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=6.06D-04 Max=1.46D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=1.36D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.04D-04 Max=8.04D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.09D-04 Max=3.04D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=4.28D-05 Max=9.50D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=1.73D-05 Max=3.47D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=8.45D-06 Max=2.10D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.64D-06 Max=1.17D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.30D-06 Max=6.29D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=7.57D-07 Max=2.01D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=4.34D-07 Max=1.21D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.40D-07 Max=5.57D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=7.78D-08 Max=2.57D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=2.31D-08 Max=3.69D-07 + LinEq1: Iter= 15 NonCon= 1 RMS=8.73D-09 Max=2.19D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=4.01D-09 Max=1.22D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=1.78D-09 Max=5.31D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=9.13D-10 Max=3.31D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=3.70D-10 Max=1.21D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=1.48D-10 Max=4.03D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=6.86D-11 Max=1.31D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.60D-11 Max=6.44D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.065273489 0.008362515 -0.010441110 + 2 6 0.112928493 -0.097807505 0.019167386 + 3 6 0.026454357 -0.203357829 -0.001709963 + 4 8 -0.193271333 0.368033402 -0.023862459 + 5 6 0.088184888 -0.088290626 0.011196974 + 6 1 0.017619375 0.007408788 0.003314925 + 7 6 -0.003597204 0.002309916 0.000429537 + 8 6 -0.001153025 0.000276505 -0.001152475 + 9 6 0.001446931 0.001500174 0.001841538 + 10 6 -0.000592652 0.000206908 0.000542994 + 11 1 -0.000231521 -0.000099698 0.000416617 + 12 6 0.000027301 -0.000801891 -0.000132210 + 13 1 0.001584256 0.000947621 -0.000715833 + 14 6 -0.000122912 0.000101172 -0.000317124 + 15 1 0.000033428 -0.000172532 0.000109256 + 16 1 -0.000130001 -0.000168394 -0.000015529 + 17 1 0.000051602 -0.000042954 -0.000042413 + 18 6 0.014195839 0.007457707 0.001070507 + 19 6 0.000398840 -0.001393189 -0.001889562 + 20 6 0.000648521 -0.002260966 0.002715817 + 21 6 -0.001161049 -0.002059538 0.000378497 + 22 1 -0.000100975 0.000545227 0.000502093 + 23 6 0.001135488 0.000025779 -0.001238443 + 24 1 0.000011439 0.000058730 -0.000635176 + 25 6 0.000357103 0.000362897 0.000343248 + 26 1 0.000293362 -0.000553343 0.000193457 + 27 1 0.000180739 -0.000468994 -0.000120623 + 28 1 0.000082199 -0.000119881 0.000050074 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.368033402 RMS 0.055522490 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.911340147 RMS 0.109221553 + Search for a local minimum. + Step number 3 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 3 2 + DE= 6.99D-02 DEPred=-9.76D-02 R=-7.16D-01 + Trust test=-7.16D-01 RLast= 7.26D-01 DXMaxT set to 2.52D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00568 0.01049 0.01451 0.01514 + Eigenvalues --- 0.01549 0.01859 0.01864 0.02031 0.02047 + Eigenvalues --- 0.02087 0.02090 0.02106 0.02108 0.02123 + Eigenvalues --- 0.02128 0.02131 0.02135 0.02141 0.02141 + Eigenvalues --- 0.02146 0.02156 0.02156 0.02159 0.02768 + Eigenvalues --- 0.04002 0.07550 0.15998 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16004 0.16864 0.21999 0.22000 + Eigenvalues --- 0.22000 0.22000 0.23476 0.23480 0.24470 + Eigenvalues --- 0.24921 0.24994 0.24997 0.35323 0.35350 + Eigenvalues --- 0.35355 0.35358 0.35358 0.35388 0.35392 + Eigenvalues --- 0.35406 0.35415 0.35451 0.36289 0.38188 + Eigenvalues --- 0.38458 0.41003 0.41501 0.41824 0.41837 + Eigenvalues --- 0.43036 0.45176 0.45285 0.45493 0.45619 + Eigenvalues --- 0.46230 0.46270 0.46655 0.46841 0.80014 + Eigenvalues --- 0.88446 0.90731 3.111871000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-2.86884408D-01 EMin= 2.34857681D-03 + Quartic linear search produced a step of -0.50408. + Maximum step size ( 0.252) exceeded in Quadratic search. + -- Step size scaled by 0.320 + Iteration 1 RMS(Cart)= 0.07089466 RMS(Int)= 0.00721943 + Iteration 2 RMS(Cart)= 0.01725942 RMS(Int)= 0.00028045 + Iteration 3 RMS(Cart)= 0.00032488 RMS(Int)= 0.00013403 + Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00013403 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.35129 0.44444 -0.01942 0.05475 0.03528 2.38657 + R2 2.37679 0.20897 -0.02811 0.04260 0.01469 2.39148 + R3 3.21530 -0.10279 -0.03283 0.00438 -0.02870 3.18660 + R4 2.76396 -0.00234 -0.00827 0.00677 -0.00150 2.76246 + R5 2.47580 -0.15885 -0.04982 0.02231 -0.02760 2.44821 + R6 2.78601 0.00753 -0.01727 0.01578 -0.00150 2.78451 + R7 3.66661 0.19648 -0.04379 0.11908 0.07554 3.74215 + R8 1.99814 -0.14817 0.00376 -0.03215 -0.02855 1.96959 + R9 2.65249 0.00076 0.00248 -0.00194 0.00054 2.65303 + R10 2.65144 -0.00140 0.00201 -0.00183 0.00018 2.65162 + R11 2.63409 0.00030 -0.00082 0.00072 -0.00010 2.63399 + R12 2.05032 0.00024 -0.00002 0.00006 0.00004 2.05036 + R13 2.63194 0.00083 -0.00020 0.00027 0.00007 2.63201 + R14 2.04497 0.00181 -0.00109 0.00113 0.00003 2.04500 + R15 2.63853 0.00075 0.00051 -0.00032 0.00019 2.63871 + R16 2.05114 0.00006 -0.00006 0.00006 0.00000 2.05114 + R17 2.63989 0.00053 -0.00042 0.00042 0.00000 2.63989 + R18 2.05075 0.00009 -0.00012 0.00011 0.00000 2.05074 + R19 2.05113 0.00001 -0.00004 0.00004 0.00000 2.05113 + R20 2.64899 0.00148 0.00174 -0.00120 0.00054 2.64953 + R21 2.65235 0.00125 0.00091 -0.00057 0.00034 2.65269 + R22 2.63290 0.00170 -0.00025 0.00044 0.00019 2.63309 + R23 2.05000 0.00054 -0.00031 0.00034 0.00003 2.05003 + R24 2.63664 0.00112 -0.00054 0.00061 0.00006 2.63670 + R25 2.05119 0.00052 -0.00029 0.00034 0.00004 2.05124 + R26 2.63961 0.00010 0.00006 -0.00003 0.00003 2.63964 + R27 2.05102 0.00046 -0.00001 0.00009 0.00007 2.05109 + R28 2.63830 0.00026 0.00076 -0.00059 0.00018 2.63848 + R29 2.05174 0.00031 -0.00008 0.00012 0.00004 2.05178 + R30 2.05091 0.00015 0.00004 -0.00001 0.00003 2.05094 + A1 1.74697 0.91134 0.27103 -0.05466 0.21603 1.96300 + A2 1.72257 0.47995 0.00529 0.08276 0.08743 1.80999 + A3 2.29897 -0.24264 0.02875 -0.07096 -0.04187 2.25709 + A4 2.25498 -0.23790 -0.03463 -0.01126 -0.04559 2.20939 + A5 1.90742 -0.23230 -0.01278 -0.04849 -0.06191 1.84551 + A6 1.95851 0.13359 -0.06810 0.09461 0.02683 1.98534 + A7 2.41713 0.09871 0.08081 -0.04605 0.03508 2.45221 + A8 2.07084 0.00408 0.00358 -0.00276 0.00082 2.07165 + A9 2.12901 -0.00537 -0.00318 0.00238 -0.00080 2.12820 + A10 2.08319 0.00129 -0.00043 0.00043 0.00000 2.08319 + A11 2.09982 -0.00069 -0.00084 0.00072 -0.00012 2.09970 + A12 2.07697 0.00073 0.00109 -0.00089 0.00020 2.07717 + A13 2.10638 -0.00004 -0.00025 0.00017 -0.00008 2.10630 + A14 2.09564 -0.00040 0.00016 -0.00017 0.00000 2.09564 + A15 2.09044 -0.00061 -0.00073 0.00062 -0.00011 2.09033 + A16 2.09699 0.00102 0.00057 -0.00046 0.00011 2.09710 + A17 2.09587 -0.00033 0.00092 -0.00087 0.00005 2.09592 + A18 2.08966 0.00028 -0.00063 0.00062 -0.00001 2.08966 + A19 2.09763 0.00004 -0.00029 0.00025 -0.00004 2.09759 + A20 2.10097 -0.00032 -0.00004 0.00002 -0.00003 2.10094 + A21 2.08542 0.00036 0.00001 0.00003 0.00005 2.08547 + A22 2.09680 -0.00003 0.00003 -0.00005 -0.00002 2.09677 + A23 2.09082 0.00045 0.00023 -0.00013 0.00010 2.09092 + A24 2.09570 -0.00015 -0.00025 0.00020 -0.00005 2.09566 + A25 2.09666 -0.00030 0.00002 -0.00007 -0.00005 2.09661 + A26 2.10606 -0.00045 0.00300 -0.00260 0.00041 2.10647 + A27 2.09870 0.00330 -0.00393 0.00403 0.00011 2.09881 + A28 2.07833 -0.00286 0.00094 -0.00145 -0.00050 2.07783 + A29 2.09997 0.00176 -0.00023 0.00058 0.00035 2.10033 + A30 2.08244 -0.00113 -0.00037 0.00011 -0.00026 2.08218 + A31 2.10070 -0.00063 0.00061 -0.00070 -0.00009 2.10061 + A32 2.10194 0.00182 -0.00152 0.00174 0.00022 2.10216 + A33 2.07829 -0.00068 0.00035 -0.00045 -0.00010 2.07819 + A34 2.10295 -0.00114 0.00118 -0.00130 -0.00012 2.10283 + A35 2.10114 -0.00048 -0.00058 0.00042 -0.00017 2.10097 + A36 2.08604 0.00072 0.00044 -0.00023 0.00021 2.08624 + A37 2.09596 -0.00024 0.00015 -0.00018 -0.00004 2.09592 + A38 2.09708 -0.00028 0.00088 -0.00085 0.00003 2.09711 + A39 2.08940 0.00053 -0.00076 0.00081 0.00005 2.08945 + A40 2.09670 -0.00026 -0.00012 0.00004 -0.00008 2.09662 + A41 2.08779 0.00005 0.00052 -0.00045 0.00007 2.08786 + A42 2.09779 -0.00006 -0.00022 0.00018 -0.00004 2.09776 + A43 2.09759 0.00001 -0.00030 0.00027 -0.00003 2.09756 + A44 3.63874 -0.19378 -0.19788 0.11558 -0.08266 3.55608 + A45 3.12889 0.00030 -0.00041 0.00062 0.00021 3.12910 + D1 0.02817 0.00949 -0.00703 0.00891 0.00179 0.02996 + D2 3.05147 0.00118 -0.01569 0.01608 0.00046 3.05193 + D3 -0.02349 -0.00510 -0.01194 0.01084 -0.00160 -0.02510 + D4 3.13161 -0.00602 -0.00968 0.00749 -0.00203 3.12958 + D5 -3.05116 0.00545 -0.01025 0.01012 -0.00029 -3.05145 + D6 0.10394 0.00454 -0.00800 0.00678 -0.00071 0.10322 + D7 -0.82387 -0.01333 0.00145 -0.00502 -0.00366 -0.82753 + D8 2.33667 -0.01330 0.00367 -0.00805 -0.00447 2.33220 + D9 2.16660 0.01675 -0.00503 0.00749 0.00255 2.16916 + D10 -0.95604 0.01678 -0.00281 0.00446 0.00175 -0.95429 + D11 -1.18214 0.00047 -0.00316 0.00265 -0.00030 -1.18244 + D12 1.94502 -0.00034 -0.00119 0.00118 0.00021 1.94523 + D13 1.97869 0.00288 0.00328 -0.00279 0.00026 1.97895 + D14 -1.17733 0.00207 0.00525 -0.00426 0.00077 -1.17656 + D15 -3.12935 -0.00001 0.00066 -0.00094 -0.00029 -3.12964 + D16 0.01885 -0.00008 0.00097 -0.00144 -0.00047 0.01838 + D17 -0.00620 -0.00012 -0.00154 0.00203 0.00049 -0.00571 + D18 -3.14118 -0.00019 -0.00123 0.00153 0.00030 -3.14088 + D19 3.11944 0.00012 -0.00074 0.00116 0.00042 3.11986 + D20 -0.00556 0.00008 -0.00103 0.00121 0.00018 -0.00538 + D21 -0.00307 0.00013 0.00144 -0.00185 -0.00041 -0.00348 + D22 -3.12807 0.00009 0.00116 -0.00180 -0.00064 -3.12871 + D23 0.01273 -0.00002 0.00074 -0.00099 -0.00025 0.01247 + D24 -3.13470 -0.00007 0.00064 -0.00085 -0.00021 -3.13490 + D25 -3.13559 0.00006 0.00043 -0.00049 -0.00006 -3.13566 + D26 0.00017 0.00001 0.00033 -0.00035 -0.00002 0.00016 + D27 0.00585 -0.00001 -0.00055 0.00064 0.00009 0.00594 + D28 -3.13615 -0.00006 -0.00032 0.00034 0.00002 -3.13612 + D29 3.13078 0.00001 -0.00027 0.00060 0.00032 3.13111 + D30 -0.01121 -0.00003 -0.00004 0.00030 0.00026 -0.01095 + D31 -0.00992 0.00014 0.00016 -0.00023 -0.00007 -0.00999 + D32 3.13309 0.00000 -0.00009 0.00015 0.00006 3.13315 + D33 3.13753 0.00018 0.00026 -0.00038 -0.00012 3.13741 + D34 -0.00265 0.00004 0.00001 0.00001 0.00001 -0.00263 + D35 0.00064 -0.00012 -0.00027 0.00042 0.00015 0.00079 + D36 3.14082 0.00001 -0.00002 0.00003 0.00002 3.14084 + D37 -3.14054 -0.00008 -0.00050 0.00072 0.00022 -3.14033 + D38 -0.00037 0.00006 -0.00025 0.00034 0.00008 -0.00029 + D39 3.12450 -0.00082 0.00423 -0.00412 0.00010 3.12460 + D40 -0.00476 -0.00069 0.00278 -0.00261 0.00016 -0.00459 + D41 -0.00283 -0.00007 0.00230 -0.00271 -0.00041 -0.00324 + D42 -3.13208 0.00006 0.00086 -0.00121 -0.00035 -3.13243 + D43 -3.11519 0.00053 -0.00455 0.00438 -0.00018 -3.11537 + D44 0.02135 0.00039 -0.00257 0.00226 -0.00031 0.02104 + D45 0.01220 -0.00024 -0.00259 0.00293 0.00033 0.01253 + D46 -3.13445 -0.00039 -0.00061 0.00081 0.00020 -3.13425 + D47 -0.00993 0.00041 -0.00104 0.00130 0.00026 -0.00968 + D48 -3.14076 0.00007 -0.00084 0.00096 0.00012 -3.14063 + D49 3.11919 0.00027 0.00041 -0.00022 0.00019 3.11938 + D50 -0.01163 -0.00007 0.00062 -0.00056 0.00006 -0.01157 + D51 -0.00886 0.00023 0.00161 -0.00172 -0.00010 -0.00896 + D52 3.13697 0.00000 0.00131 -0.00144 -0.00013 3.13684 + D53 3.13786 0.00038 -0.00039 0.00043 0.00003 3.13789 + D54 0.00050 0.00014 -0.00070 0.00071 0.00000 0.00051 + D55 0.01333 -0.00041 0.00004 -0.00005 -0.00002 0.01331 + D56 -3.13350 -0.00021 0.00012 -0.00020 -0.00007 -3.13358 + D57 -3.13910 -0.00006 -0.00017 0.00029 0.00012 -3.13898 + D58 -0.00274 0.00014 -0.00008 0.00014 0.00006 -0.00268 + D59 -0.00394 0.00008 -0.00032 0.00025 -0.00006 -0.00400 + D60 -3.14030 -0.00013 -0.00041 0.00040 0.00000 -3.14030 + D61 3.13339 0.00031 -0.00001 -0.00002 -0.00003 3.13336 + D62 -0.00296 0.00011 -0.00010 0.00012 0.00002 -0.00294 + Item Value Threshold Converged? + Maximum Force 0.911340 0.000450 NO + RMS Force 0.109222 0.000300 NO + Maximum Displacement 0.561742 0.001800 NO + RMS Displacement 0.076958 0.001200 NO + Predicted change in Energy=-1.617765D-01 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.327174 2.508258 -0.223591 + 2 6 0 -0.836581 1.344859 -0.195713 + 3 6 0 0.801914 1.609252 0.102549 + 4 8 0 -0.450748 3.406793 -0.062221 + 5 6 0 0.945710 2.895528 0.159367 + 6 1 0 1.461473 3.793513 0.277336 + 7 6 0 -1.516430 0.051526 -0.240833 + 8 6 0 -2.622084 -0.158517 0.598461 + 9 6 0 -1.082667 -0.986182 -1.079830 + 10 6 0 -3.286444 -1.383837 0.593068 + 11 1 0 -2.953135 0.647930 1.244431 + 12 6 0 -1.743902 -2.211991 -1.072749 + 13 1 0 -0.223792 -0.835507 -1.720703 + 14 6 0 -2.845438 -2.415590 -0.238067 + 15 1 0 -4.144046 -1.533982 1.241226 + 16 1 0 -1.397269 -3.009690 -1.721745 + 17 1 0 -3.358178 -3.372256 -0.236307 + 18 6 0 1.595482 0.371214 0.195934 + 19 6 0 1.411137 -0.518133 1.264052 + 20 6 0 2.537556 0.058465 -0.796632 + 21 6 0 2.151202 -1.696623 1.334422 + 22 1 0 0.678047 -0.284621 2.028842 + 23 6 0 3.268853 -1.127868 -0.728619 + 24 1 0 2.685478 0.750065 -1.620069 + 25 6 0 3.076278 -2.010468 0.335977 + 26 1 0 1.997282 -2.376155 2.166658 + 27 1 0 3.991331 -1.360049 -1.505141 + 28 1 0 3.645752 -2.932794 0.389925 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.262916 0.000000 + 3 C 2.334009 1.686277 0.000000 + 4 O 1.265515 2.101965 2.197150 0.000000 + 5 C 2.337228 2.388977 1.295535 1.503525 0.000000 + 6 H 3.111167 3.391272 2.288354 1.980263 1.042260 + 7 C 2.464072 1.461829 2.814097 3.524968 3.782941 + 8 C 3.076403 2.465538 3.885190 4.226421 4.716900 + 9 C 3.606112 2.505189 3.418470 4.553359 4.551658 + 10 C 4.433292 3.750972 5.090566 5.605418 6.034251 + 11 H 2.873963 2.653211 4.040845 3.947228 4.629260 + 12 C 4.814092 3.774071 4.739662 5.853559 5.902446 + 13 H 3.826168 2.730403 3.217634 4.560612 4.338551 + 14 C 5.152632 4.263600 5.442293 6.298064 6.537486 + 15 H 5.140055 4.614309 5.969843 6.304814 6.833490 + 16 H 5.718141 4.648145 5.431306 6.694862 6.625687 + 17 H 6.221382 5.348951 6.498970 7.378276 7.613483 + 18 C 3.644843 2.648830 1.473502 3.669938 2.606857 + 19 C 4.344016 3.264029 2.499201 4.542099 3.618015 + 20 C 4.611507 3.660698 2.495179 4.547595 3.390698 + 21 C 5.675169 4.529765 3.777155 5.896237 4.890994 + 22 H 4.110297 3.146100 2.704200 4.390132 3.698638 + 23 C 5.882171 4.822132 3.777361 5.902768 4.730035 + 24 H 4.598127 3.845448 2.693219 4.395567 3.285757 + 25 C 6.334225 5.181832 4.281307 6.476511 5.351571 + 26 H 6.373602 5.239993 4.644666 6.663576 5.738089 + 27 H 6.700199 5.686814 4.644759 6.673594 5.491478 + 28 H 7.396719 6.223552 5.366580 7.561489 6.427498 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.810288 0.000000 + 8 C 5.691845 1.403924 0.000000 + 9 C 5.582117 1.403177 2.423117 0.000000 + 10 C 7.031881 2.426645 1.393848 2.795238 0.000000 + 11 H 5.506245 2.150774 1.085002 3.401641 2.159501 + 12 C 6.939974 2.422259 2.789427 1.392800 2.416655 + 13 H 5.316024 2.155866 3.404209 1.082167 3.877375 + 14 C 7.574172 2.802308 2.417445 2.420566 1.396347 + 15 H 7.793146 3.408035 2.149749 3.880649 1.085419 + 16 H 7.645411 3.402697 3.874624 2.146070 3.401579 + 17 H 8.651076 3.887716 3.400998 3.403357 2.155648 + 18 C 3.425889 3.158633 4.269720 3.262296 5.202991 + 19 C 4.423396 3.340634 4.103560 3.454259 4.823580 + 20 C 4.032610 4.091914 5.349322 3.778557 6.158772 + 21 C 5.633360 4.357635 5.068695 4.097713 5.496857 + 22 H 4.506961 3.174925 3.598994 3.640899 4.357397 + 23 C 5.338404 4.952559 6.115875 4.367969 6.692107 + 24 H 3.789578 4.477308 5.823883 4.183937 6.716797 + 25 C 6.024718 5.067297 5.997495 4.511152 6.398671 + 26 H 6.474676 4.902634 5.358703 4.685915 5.601663 + 27 H 6.011372 5.824641 7.043158 5.105498 7.574236 + 28 H 7.072974 5.996011 6.857541 5.320472 7.106045 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.874367 0.000000 + 13 H 4.294405 2.150647 0.000000 + 14 C 3.405077 1.396972 3.401161 0.000000 + 15 H 2.485763 3.402187 4.962790 2.156832 0.000000 + 16 H 4.959547 1.085207 2.470652 2.156722 4.301360 + 17 H 4.303317 2.156789 4.296848 1.085410 2.485950 + 18 C 4.676092 4.408400 2.905070 5.260837 6.137148 + 19 C 4.517406 4.275987 3.417965 4.896441 5.647347 + 20 C 5.887367 4.854079 3.046003 5.950594 7.164674 + 21 C 5.617765 4.607810 3.964329 5.287348 6.298038 + 22 H 3.830200 4.381833 3.895623 4.700516 5.043195 + 23 C 6.764579 5.140181 3.642565 6.267650 7.680905 + 24 H 6.325326 5.356561 3.314819 6.520916 7.748954 + 25 C 6.651781 5.025859 4.062134 5.963252 7.292434 + 26 H 5.873859 4.951481 4.734801 5.407050 6.267503 + 27 H 7.734192 5.814263 4.253101 7.032855 8.588198 + 28 H 7.556261 5.630927 4.881264 6.541975 7.960047 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.486593 0.000000 + 18 C 4.905565 6.224078 0.000000 + 19 C 4.796873 5.757035 1.402069 0.000000 + 20 C 5.074668 6.844230 1.403746 2.418202 0.000000 + 21 C 4.863738 5.968936 2.425063 1.393373 2.787650 + 22 H 5.079355 5.563767 2.152059 1.084828 3.399821 + 23 C 5.128377 7.014071 2.429448 2.791707 1.395280 + 24 H 5.551120 7.445409 2.151624 3.398592 1.085468 + 25 C 5.024470 6.601833 2.807985 2.420968 2.419403 + 26 H 5.200387 5.953772 3.404884 2.147210 3.873030 + 27 H 5.639614 7.724907 3.410428 3.877455 2.151192 + 28 H 5.467827 7.045589 3.893291 3.404144 3.403476 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.155495 0.000000 + 23 C 2.414284 3.876460 0.000000 + 24 H 3.873080 4.291259 2.159084 0.000000 + 25 C 1.396838 3.405269 1.396222 3.405787 0.000000 + 26 H 1.085391 2.476670 3.399669 4.958445 2.156236 + 27 H 3.400364 4.962201 1.085757 2.484158 2.156405 + 28 H 2.157284 4.301878 2.156607 4.304144 1.085309 + 26 27 28 + 26 H 0.000000 + 27 H 4.300095 0.000000 + 28 H 2.486782 2.486811 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.170578 2.613360 -0.191980 + 2 6 0 -0.755672 1.420658 -0.175484 + 3 6 0 0.902475 1.578084 0.087756 + 4 8 0 -0.234698 3.453093 -0.048788 + 5 6 0 1.130234 2.852270 0.142419 + 6 1 0 1.705324 3.714831 0.249955 + 7 6 0 -1.518448 0.174013 -0.206958 + 8 6 0 -2.617181 0.034015 0.655705 + 9 6 0 -1.170637 -0.887755 -1.055827 + 10 6 0 -3.359263 -1.145843 0.663667 + 11 1 0 -2.881579 0.858783 1.309219 + 12 6 0 -1.909366 -2.068330 -1.035462 + 13 1 0 -0.317709 -0.791489 -1.714866 + 14 6 0 -3.003674 -2.202153 -0.177492 + 15 1 0 -4.210732 -1.241678 1.329962 + 16 1 0 -1.628923 -2.885368 -1.692329 + 17 1 0 -3.576980 -3.123722 -0.165435 + 18 6 0 1.616232 0.291200 0.163189 + 19 6 0 1.397683 -0.586649 1.234364 + 20 6 0 2.514722 -0.079616 -0.849586 + 21 6 0 2.061416 -1.810606 1.287978 + 22 1 0 0.697709 -0.307914 2.014874 + 23 6 0 3.169151 -1.310829 -0.798145 + 24 1 0 2.689386 0.602733 -1.675499 + 25 6 0 2.942752 -2.181406 0.269690 + 26 1 0 1.881736 -2.480543 2.122827 + 27 1 0 3.858372 -1.587525 -1.590156 + 28 1 0 3.452484 -3.138686 0.310734 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.5828560 0.4708828 0.2965198 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1083.1810466058 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1083.1646337435 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.599059513 A.U. after 16 cycles + Convg = 0.4312D-08 -V/T = 2.0066 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1855679867D+00 E2= -0.1038527359D+00 + alpha-beta T2 = 0.9356673466D+00 E2= -0.5442056463D+00 + beta-beta T2 = 0.1855679867D+00 E2= -0.1038527359D+00 + E2(B2PLYPD) = -0.7519111180D+00 E(B2PLYPD) = -0.70735097063110D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.68D-03 Max=4.94D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.71D-04 Max=2.34D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=1.55D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.52D-04 Max=8.28D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.41D-04 Max=3.60D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.21D-05 Max=1.32D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.23D-05 Max=4.65D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.73D-06 Max=1.63D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.83D-06 Max=6.96D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=2.25D-06 Max=6.57D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=7.33D-07 Max=2.21D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=4.45D-07 Max=1.30D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.63D-07 Max=4.77D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=7.86D-08 Max=1.59D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.45D-08 Max=7.53D-07 + LinEq1: Iter= 15 NonCon= 1 RMS=1.50D-08 Max=3.77D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=5.79D-09 Max=1.07D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=2.35D-09 Max=6.41D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=1.10D-09 Max=3.10D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=5.48D-10 Max=1.40D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.05D-10 Max=4.98D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=9.70D-11 Max=1.89D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=3.18D-11 Max=7.00D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.068047760 -0.021583064 -0.012483048 + 2 6 0.089461442 -0.016898307 0.017567538 + 3 6 -0.048382440 -0.086722723 -0.012309689 + 4 8 0.067040221 0.077565453 0.014142795 + 5 6 -0.082330680 0.023944478 -0.014867712 + 6 1 0.032734309 0.011994068 0.006143056 + 7 6 -0.003546349 0.000621901 0.000807992 + 8 6 -0.000893855 0.000318901 -0.000860911 + 9 6 0.001118903 0.001642051 0.002179480 + 10 6 -0.000363247 0.000119339 0.000192932 + 11 1 0.000040922 -0.000021101 -0.000030293 + 12 6 -0.000100065 -0.000996984 -0.000125747 + 13 1 0.001372435 0.000730138 -0.000895517 + 14 6 -0.000097480 0.000054879 -0.000341355 + 15 1 0.000051888 -0.000126005 0.000081770 + 16 1 -0.000153530 -0.000150808 -0.000063632 + 17 1 0.000082634 -0.000059507 -0.000062930 + 18 6 0.014222089 0.009453059 0.001047805 + 19 6 -0.001889242 0.000883273 -0.000710207 + 20 6 -0.000259472 0.000248638 0.001036572 + 21 6 -0.000717317 -0.001409250 -0.000213876 + 22 1 0.000042093 0.000208407 0.000384990 + 23 6 0.000235538 -0.000170308 -0.000702682 + 24 1 0.000204239 -0.000120356 -0.000274862 + 25 6 0.000230477 0.000598437 0.000271627 + 26 1 0.000074312 -0.000071153 0.000025372 + 27 1 -0.000129712 -0.000069257 0.000010782 + 28 1 -0.000000355 0.000015802 0.000049750 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.089461442 RMS 0.022816795 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.089873082 RMS 0.014410383 + Search for a local minimum. + Step number 4 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 3 2 4 + DE= -7.22D-02 DEPred=-1.62D-01 R= 4.46D-01 + Trust test= 4.46D-01 RLast= 5.56D-01 DXMaxT set to 2.52D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00235 0.00568 0.01081 0.01451 0.01498 + Eigenvalues --- 0.01551 0.01843 0.01861 0.02029 0.02048 + Eigenvalues --- 0.02086 0.02090 0.02104 0.02108 0.02123 + Eigenvalues --- 0.02128 0.02131 0.02135 0.02141 0.02141 + Eigenvalues --- 0.02146 0.02156 0.02156 0.02159 0.02624 + Eigenvalues --- 0.04056 0.07750 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16004 0.19273 0.21999 0.22000 + Eigenvalues --- 0.22000 0.22000 0.23476 0.23487 0.24876 + Eigenvalues --- 0.24978 0.24997 0.28254 0.35323 0.35350 + Eigenvalues --- 0.35355 0.35358 0.35358 0.35388 0.35392 + Eigenvalues --- 0.35406 0.35431 0.35473 0.37204 0.38380 + Eigenvalues --- 0.39475 0.41424 0.41516 0.41834 0.41882 + Eigenvalues --- 0.45131 0.45270 0.45487 0.45600 0.46229 + Eigenvalues --- 0.46256 0.46642 0.46830 0.59284 0.61072 + Eigenvalues --- 0.83754 0.95859 1.690391000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-6.71037591D-02 EMin= 2.35352252D-03 + Quartic linear search produced a step of 0.15910. + Maximum step size ( 0.252) exceeded in Quadratic search. + -- Step size scaled by 0.392 + Iteration 1 RMS(Cart)= 0.16736538 RMS(Int)= 0.00579874 + Iteration 2 RMS(Cart)= 0.01358648 RMS(Int)= 0.00049378 + Iteration 3 RMS(Cart)= 0.00030767 RMS(Int)= 0.00037084 + Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00037084 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.38657 0.05515 0.01174 0.02676 0.03872 2.42529 + R2 2.39148 0.08987 0.01121 0.04214 0.05262 2.44410 + R3 3.18660 -0.07737 0.00580 -0.05471 -0.04805 3.13855 + R4 2.76246 -0.00075 0.00237 0.00673 0.00910 2.77156 + R5 2.44821 0.03479 0.01134 0.02422 0.03575 2.48395 + R6 2.78451 -0.00152 0.00521 0.00452 0.00974 2.79425 + R7 3.74215 -0.01620 0.02584 -0.02023 0.00474 3.74690 + R8 1.96959 0.03801 -0.00573 0.01957 0.01452 1.98410 + R9 2.65303 0.00006 -0.00070 -0.00047 -0.00116 2.65187 + R10 2.65162 -0.00127 -0.00060 -0.00009 -0.00069 2.65093 + R11 2.63399 0.00036 0.00024 0.00053 0.00077 2.63476 + R12 2.05036 -0.00005 0.00001 -0.00001 0.00000 2.05036 + R13 2.63201 0.00094 0.00008 0.00032 0.00039 2.63240 + R14 2.04500 0.00172 0.00035 -0.00052 -0.00017 2.04483 + R15 2.63871 0.00065 -0.00013 -0.00043 -0.00056 2.63815 + R16 2.05114 0.00003 0.00002 0.00004 0.00006 2.05120 + R17 2.63989 0.00021 0.00013 -0.00013 0.00000 2.63989 + R18 2.05074 0.00010 0.00004 0.00009 0.00013 2.05087 + R19 2.05113 0.00001 0.00001 0.00005 0.00006 2.05119 + R20 2.64953 -0.00028 -0.00046 -0.00010 -0.00057 2.64896 + R21 2.65269 -0.00040 -0.00023 -0.00049 -0.00072 2.65197 + R22 2.63309 0.00064 0.00011 0.00016 0.00026 2.63336 + R23 2.05003 0.00029 0.00010 0.00010 0.00020 2.05023 + R24 2.63670 0.00010 0.00018 0.00014 0.00032 2.63702 + R25 2.05124 0.00016 0.00010 0.00022 0.00032 2.05156 + R26 2.63964 0.00019 -0.00001 0.00017 0.00015 2.63979 + R27 2.05109 0.00005 0.00002 0.00000 0.00002 2.05111 + R28 2.63848 0.00029 -0.00021 0.00001 -0.00020 2.63828 + R29 2.05178 -0.00008 0.00003 -0.00006 -0.00003 2.05176 + R30 2.05094 -0.00001 -0.00001 -0.00002 -0.00003 2.05091 + A1 1.96300 0.03615 -0.05117 -0.02346 -0.07349 1.88951 + A2 1.80999 0.01470 0.01224 -0.00102 0.01335 1.82334 + A3 2.25709 -0.00936 -0.01574 -0.03112 -0.04793 2.20917 + A4 2.20939 -0.00519 0.00368 0.03181 0.03444 2.24384 + A5 1.84551 -0.03002 -0.00581 -0.05693 -0.06062 1.78490 + A6 1.98534 0.03345 0.02576 0.08678 0.11147 2.09682 + A7 2.45221 -0.00342 -0.01992 -0.02981 -0.05081 2.40141 + A8 2.07165 0.00340 -0.00100 -0.00402 -0.00503 2.06662 + A9 2.12820 -0.00444 0.00088 0.00583 0.00669 2.13489 + A10 2.08319 0.00104 0.00014 -0.00168 -0.00155 2.08163 + A11 2.09970 -0.00059 0.00025 0.00135 0.00159 2.10129 + A12 2.07717 0.00027 -0.00031 -0.00092 -0.00123 2.07594 + A13 2.10630 0.00032 0.00007 -0.00042 -0.00035 2.10595 + A14 2.09564 -0.00017 -0.00005 0.00099 0.00094 2.09658 + A15 2.09033 -0.00042 0.00021 0.00056 0.00078 2.09110 + A16 2.09710 0.00060 -0.00016 -0.00151 -0.00168 2.09543 + A17 2.09592 -0.00012 -0.00028 -0.00026 -0.00055 2.09538 + A18 2.08966 0.00015 0.00020 0.00032 0.00052 2.09018 + A19 2.09759 -0.00002 0.00009 -0.00006 0.00003 2.09762 + A20 2.10094 -0.00041 0.00001 0.00002 0.00003 2.10097 + A21 2.08547 0.00039 0.00000 0.00015 0.00015 2.08562 + A22 2.09677 0.00002 -0.00001 -0.00017 -0.00018 2.09659 + A23 2.09092 0.00025 -0.00006 -0.00041 -0.00046 2.09046 + A24 2.09566 -0.00001 0.00007 0.00035 0.00042 2.09607 + A25 2.09661 -0.00024 -0.00002 0.00006 0.00004 2.09665 + A26 2.10647 -0.00254 -0.00088 -0.00161 -0.00250 2.10397 + A27 2.09881 0.00188 0.00126 0.00143 0.00268 2.10149 + A28 2.07783 0.00065 -0.00038 0.00024 -0.00014 2.07769 + A29 2.10033 -0.00025 0.00013 -0.00006 0.00007 2.10039 + A30 2.08218 0.00014 0.00008 0.00031 0.00039 2.08257 + A31 2.10061 0.00011 -0.00021 -0.00025 -0.00046 2.10015 + A32 2.10216 -0.00016 0.00051 0.00016 0.00067 2.10283 + A33 2.07819 0.00041 -0.00013 0.00039 0.00026 2.07845 + A34 2.10283 -0.00025 -0.00039 -0.00055 -0.00094 2.10189 + A35 2.10097 -0.00038 0.00016 -0.00035 -0.00020 2.10077 + A36 2.08624 0.00028 -0.00010 0.00020 0.00009 2.08634 + A37 2.09592 0.00011 -0.00005 0.00016 0.00011 2.09603 + A38 2.09711 -0.00023 -0.00027 -0.00045 -0.00073 2.09638 + A39 2.08945 0.00015 0.00025 0.00026 0.00051 2.08996 + A40 2.09662 0.00008 0.00003 0.00019 0.00022 2.09683 + A41 2.08786 0.00038 -0.00015 0.00045 0.00030 2.08816 + A42 2.09776 -0.00023 0.00006 -0.00029 -0.00022 2.09753 + A43 2.09756 -0.00015 0.00009 -0.00017 -0.00008 2.09748 + A44 3.55608 0.06836 0.04930 0.20068 0.25108 3.80716 + A45 3.12910 -0.00012 0.00016 -0.00146 -0.00129 3.12781 + D1 0.02996 -0.00187 0.00250 -0.00945 -0.00688 0.02308 + D2 3.05193 -0.00050 0.00503 -0.00940 -0.00444 3.04748 + D3 -0.02510 0.00080 0.00351 -0.01886 -0.01517 -0.04026 + D4 3.12958 0.00062 0.00273 -0.02069 -0.01800 3.11158 + D5 -3.05145 -0.00008 0.00319 -0.01322 -0.01003 -3.06148 + D6 0.10322 -0.00026 0.00241 -0.01505 -0.01285 0.09037 + D7 -0.82753 0.00022 -0.00104 -0.00449 -0.00552 -0.83305 + D8 2.33220 0.00016 -0.00187 -0.01230 -0.01417 2.31803 + D9 2.16916 0.00297 0.00199 -0.00791 -0.00592 2.16324 + D10 -0.95429 0.00291 0.00116 -0.01572 -0.01457 -0.96886 + D11 -1.18244 0.00154 0.00095 0.00162 0.00248 -1.17996 + D12 1.94523 0.00068 0.00041 0.00724 0.00757 1.95280 + D13 1.97895 0.00135 -0.00099 -0.00155 -0.00246 1.97650 + D14 -1.17656 0.00049 -0.00153 0.00408 0.00263 -1.17393 + D15 -3.12964 -0.00010 -0.00025 -0.00325 -0.00347 -3.13311 + D16 0.01838 -0.00006 -0.00038 -0.00457 -0.00492 0.01345 + D17 -0.00571 -0.00011 0.00056 0.00444 0.00500 -0.00071 + D18 -3.14088 -0.00007 0.00044 0.00312 0.00354 -3.13733 + D19 3.11986 0.00019 0.00030 0.00425 0.00457 3.12443 + D20 -0.00538 0.00005 0.00035 0.00119 0.00157 -0.00381 + D21 -0.00348 0.00012 -0.00052 -0.00360 -0.00412 -0.00759 + D22 -3.12871 -0.00003 -0.00047 -0.00665 -0.00712 -3.13583 + D23 0.01247 0.00000 -0.00027 -0.00229 -0.00256 0.00991 + D24 -3.13490 -0.00002 -0.00024 -0.00171 -0.00194 -3.13685 + D25 -3.13566 -0.00004 -0.00015 -0.00095 -0.00108 -3.13674 + D26 0.00016 -0.00007 -0.00011 -0.00036 -0.00046 -0.00031 + D27 0.00594 -0.00002 0.00019 0.00061 0.00080 0.00674 + D28 -3.13612 -0.00010 0.00010 -0.00013 -0.00003 -3.13615 + D29 3.13111 0.00011 0.00014 0.00369 0.00384 3.13495 + D30 -0.01095 0.00003 0.00005 0.00295 0.00301 -0.00795 + D31 -0.00999 0.00010 -0.00006 -0.00073 -0.00079 -0.01079 + D32 3.13315 0.00001 0.00004 0.00069 0.00072 3.13387 + D33 3.13741 0.00012 -0.00010 -0.00131 -0.00141 3.13599 + D34 -0.00263 0.00003 0.00000 0.00010 0.00010 -0.00253 + D35 0.00079 -0.00009 0.00011 0.00158 0.00169 0.00248 + D36 3.14084 0.00000 0.00001 0.00017 0.00017 3.14101 + D37 -3.14033 0.00000 0.00019 0.00233 0.00252 -3.13780 + D38 -0.00029 0.00008 0.00009 0.00091 0.00101 0.00072 + D39 3.12460 -0.00083 -0.00132 0.00260 0.00128 3.12588 + D40 -0.00459 -0.00071 -0.00085 0.00265 0.00180 -0.00280 + D41 -0.00324 0.00000 -0.00079 -0.00296 -0.00376 -0.00699 + D42 -3.13243 0.00013 -0.00033 -0.00292 -0.00324 -3.13567 + D43 -3.11537 0.00070 0.00141 -0.00299 -0.00158 -3.11695 + D44 0.02104 0.00056 0.00076 -0.00355 -0.00279 0.01825 + D45 0.01253 -0.00017 0.00087 0.00253 0.00340 0.01594 + D46 -3.13425 -0.00031 0.00023 0.00197 0.00220 -3.13205 + D47 -0.00968 0.00025 0.00037 0.00175 0.00212 -0.00756 + D48 -3.14063 0.00003 0.00028 0.00075 0.00103 -3.13960 + D49 3.11938 0.00012 -0.00010 0.00171 0.00161 3.12099 + D50 -0.01157 -0.00010 -0.00019 0.00070 0.00052 -0.01106 + D51 -0.00896 0.00009 -0.00053 -0.00087 -0.00140 -0.01036 + D52 3.13684 -0.00001 -0.00043 -0.00084 -0.00128 3.13556 + D53 3.13789 0.00023 0.00013 -0.00030 -0.00018 3.13772 + D54 0.00051 0.00013 0.00022 -0.00028 -0.00006 0.00045 + D55 0.01331 -0.00033 -0.00001 -0.00005 -0.00006 0.01325 + D56 -3.13358 -0.00013 -0.00005 -0.00053 -0.00058 -3.13415 + D57 -3.13898 -0.00011 0.00007 0.00096 0.00103 -3.13795 + D58 -0.00268 0.00009 0.00004 0.00048 0.00052 -0.00216 + D59 -0.00400 0.00016 0.00009 -0.00039 -0.00030 -0.00430 + D60 -3.14030 -0.00004 0.00013 0.00009 0.00021 -3.14009 + D61 3.13336 0.00026 0.00000 -0.00042 -0.00042 3.13294 + D62 -0.00294 0.00006 0.00003 0.00006 0.00009 -0.00284 + Item Value Threshold Converged? + Maximum Force 0.089873 0.000450 NO + RMS Force 0.014410 0.000300 NO + Maximum Displacement 0.657967 0.001800 NO + RMS Displacement 0.176104 0.001200 NO + Predicted change in Energy=-2.995550D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.352795 2.458148 -0.211778 + 2 6 0 -0.861034 1.272741 -0.201092 + 3 6 0 0.759542 1.498293 0.084011 + 4 8 0 -0.387445 3.299045 -0.028010 + 5 6 0 0.855868 2.808510 0.126868 + 6 1 0 1.553205 3.581250 0.264607 + 7 6 0 -1.611975 0.014452 -0.263095 + 8 6 0 -2.717890 -0.145554 0.585799 + 9 6 0 -1.255480 -1.029832 -1.129272 + 10 6 0 -3.455171 -1.328797 0.568418 + 11 1 0 -2.991327 0.667055 1.250728 + 12 6 0 -1.989200 -2.213927 -1.135952 + 13 1 0 -0.401083 -0.917930 -1.783775 + 14 6 0 -3.088612 -2.368525 -0.288061 + 15 1 0 -4.311381 -1.439786 1.226284 + 16 1 0 -1.701339 -3.017169 -1.806594 + 17 1 0 -3.657826 -3.292700 -0.296967 + 18 6 0 1.661594 0.332779 0.203599 + 19 6 0 1.551424 -0.544807 1.291102 + 20 6 0 2.634152 0.083756 -0.776988 + 21 6 0 2.391362 -1.652339 1.389864 + 22 1 0 0.797442 -0.359704 2.048950 + 23 6 0 3.466754 -1.031967 -0.680968 + 24 1 0 2.726060 0.767936 -1.614879 + 25 6 0 3.345980 -1.904982 0.401805 + 26 1 0 2.293463 -2.324365 2.236559 + 27 1 0 4.211385 -1.216179 -1.449361 + 28 1 0 3.993933 -2.772265 0.478228 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.283406 0.000000 + 3 C 2.338970 1.660851 0.000000 + 4 O 1.293360 2.088098 2.137951 0.000000 + 5 C 2.261775 2.326778 1.314452 1.345525 0.000000 + 6 H 3.151689 3.372632 2.236343 1.982773 1.049943 + 7 C 2.457938 1.466645 2.818929 3.513302 3.748210 + 8 C 3.046125 2.465496 3.878989 4.203927 4.659276 + 9 C 3.607945 2.513752 3.453083 4.550323 4.557252 + 10 C 4.401096 3.753624 5.098126 5.584227 5.991438 + 11 H 2.834029 2.648166 4.015121 3.916981 4.544205 + 12 C 4.804934 3.782007 4.777496 5.846881 5.908807 + 13 H 3.843804 2.741438 3.267080 4.567907 4.372280 + 14 C 5.129878 4.269483 5.467998 6.283731 6.521716 + 15 H 5.100504 4.615203 5.970876 6.279097 6.779174 + 16 H 5.713494 4.656938 5.479025 6.692102 6.649520 + 17 H 6.196182 5.354856 6.527779 7.363344 7.601173 + 18 C 3.711640 2.722308 1.478655 3.612608 2.604674 + 19 C 4.439693 3.368989 2.501680 4.502719 3.617178 + 20 C 4.674713 3.736532 2.501279 4.475388 3.376912 + 21 C 5.786197 4.654602 3.780816 5.852208 4.883859 + 22 H 4.204128 3.236991 2.704546 4.370831 3.706129 + 23 C 5.969011 4.926633 3.783703 5.834284 4.713660 + 24 H 4.632771 3.888556 2.699416 4.314925 3.270358 + 25 C 6.441418 5.306635 4.286366 6.419120 5.337907 + 26 H 6.493226 5.369560 4.647482 6.628596 5.732703 + 27 H 6.781769 5.786393 4.651324 6.599752 5.471939 + 28 H 7.511380 6.355648 5.371625 7.504236 6.412172 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.797800 0.000000 + 8 C 5.677543 1.403307 0.000000 + 9 C 5.576172 1.402811 2.421168 0.000000 + 10 C 7.020306 2.427572 1.394256 2.794668 0.000000 + 11 H 5.487963 2.149457 1.085003 3.399557 2.159659 + 12 C 6.935004 2.422777 2.788114 1.393007 2.416072 + 13 H 5.315801 2.155936 3.402799 1.082077 3.876735 + 14 C 7.566488 2.803508 2.417160 2.420766 1.396050 + 15 H 7.780039 3.408791 2.150459 3.880108 1.085450 + 16 H 7.643367 3.403101 3.873382 2.146407 3.401060 + 17 H 8.644154 3.888947 3.401071 3.403611 2.155661 + 18 C 3.250851 3.321956 4.422077 3.484620 5.392144 + 19 C 4.251829 3.568668 4.345561 3.737937 5.118877 + 20 C 3.806026 4.277672 5.527578 4.061209 6.394159 + 21 C 5.418410 4.640816 5.387149 4.475826 5.912817 + 22 H 4.391603 3.360183 3.813689 3.842480 4.606064 + 23 C 5.083066 5.202220 6.374970 4.743466 7.040036 + 24 H 3.580893 4.605823 5.942561 4.395503 6.882637 + 25 C 5.773353 5.357950 6.316641 4.927831 6.827547 + 26 H 6.269997 5.193340 5.708405 5.059608 6.068002 + 27 H 5.746210 6.069036 7.300888 5.479398 7.928442 + 28 H 6.809547 6.304090 7.208311 5.759902 7.588207 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.873055 0.000000 + 13 H 4.292989 2.149744 0.000000 + 14 C 3.404715 1.396971 3.400618 0.000000 + 15 H 2.486347 3.401761 4.962179 2.156609 0.000000 + 16 H 4.958305 1.085275 2.469411 2.156666 4.301024 + 17 H 4.303399 2.156840 4.296103 1.085442 2.486105 + 18 C 4.780993 4.648485 3.125471 5.486641 6.313819 + 19 C 4.701790 4.605711 3.661472 5.229688 5.931077 + 20 C 6.008151 5.175286 3.351066 6.245218 7.387470 + 21 C 5.862789 5.087677 4.290582 5.775679 6.708108 + 22 H 4.005766 4.620294 4.054363 4.959677 5.286155 + 23 C 6.951614 5.601024 4.023599 6.701759 8.018935 + 24 H 6.396123 5.599514 3.556640 6.738564 7.903912 + 25 C 6.891843 5.560961 4.448765 6.488047 7.715656 + 26 H 6.152192 5.452269 5.040013 5.944947 6.739964 + 27 H 7.919351 6.288162 4.634183 7.481075 8.935694 + 28 H 7.824292 6.222154 5.279335 7.135310 8.444723 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.486510 0.000000 + 18 C 5.154837 6.456849 0.000000 + 19 C 5.127257 6.099932 1.401770 0.000000 + 20 C 5.428839 7.156805 1.403365 2.417517 0.000000 + 21 C 5.369386 6.490675 2.424970 1.393512 2.787153 + 22 H 5.307659 5.827110 2.152118 1.084936 3.399424 + 23 C 5.649534 7.484518 2.429731 2.791930 1.395451 + 24 H 5.828004 7.679821 2.151583 3.398204 1.085638 + 25 C 5.620446 7.174074 2.807849 2.421023 2.418952 + 26 H 5.725863 6.540205 3.404791 2.147402 3.872542 + 27 H 6.191243 8.219759 3.410716 3.877663 2.151646 + 28 H 6.141378 7.708515 3.893138 3.404142 3.403149 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.155431 0.000000 + 23 C 2.414472 3.876805 0.000000 + 24 H 3.872755 4.291244 2.158811 0.000000 + 25 C 1.396919 3.405292 1.396116 3.405261 0.000000 + 26 H 1.085401 2.476524 3.399834 4.958129 2.156385 + 27 H 3.400576 4.962533 1.085743 2.484008 2.156431 + 28 H 2.157208 4.301764 2.156453 4.303675 1.085294 + 26 27 28 + 26 H 0.000000 + 27 H 4.300292 0.000000 + 28 H 2.486753 2.486823 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.208027 2.570100 -0.154831 + 2 6 0 -0.788930 1.357085 -0.164028 + 3 6 0 0.853350 1.483799 0.048772 + 4 8 0 -0.186365 3.350809 -0.015265 + 5 6 0 1.030608 2.785733 0.085254 + 6 1 0 1.778851 3.514687 0.190798 + 7 6 0 -1.616664 0.146635 -0.190771 + 8 6 0 -2.691598 0.052942 0.706452 + 9 6 0 -1.362701 -0.916363 -1.070213 + 10 6 0 -3.499195 -1.083476 0.723565 + 11 1 0 -2.885664 0.879883 1.381536 + 12 6 0 -2.166324 -2.053858 -1.042566 + 13 1 0 -0.532888 -0.855672 -1.762036 + 14 6 0 -3.234491 -2.142546 -0.146641 + 15 1 0 -4.330611 -1.143149 1.418826 + 16 1 0 -1.957561 -2.872316 -1.724011 + 17 1 0 -3.858438 -3.030554 -0.128905 + 18 6 0 1.687606 0.265681 0.130195 + 19 6 0 1.572734 -0.604821 1.222893 + 20 6 0 2.598974 -0.040687 -0.892048 + 21 6 0 2.347639 -1.761279 1.286165 + 22 1 0 0.865604 -0.375244 2.013049 + 23 6 0 3.365945 -1.204874 -0.831177 + 24 1 0 2.694970 0.637595 -1.734264 + 25 6 0 3.240567 -2.070165 0.257258 + 26 1 0 2.246794 -2.427076 2.137423 + 27 1 0 4.063339 -1.432983 -1.631456 + 28 1 0 3.837582 -2.975168 0.306323 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6112815 0.4182023 0.2820536 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1073.3680722278 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1073.3526589945 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.625075301 A.U. after 14 cycles + Convg = 0.4005D-08 -V/T = 2.0065 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1828098399D+00 E2= -0.1031269220D+00 + alpha-beta T2 = 0.9236080612D+00 E2= -0.5412260966D+00 + beta-beta T2 = 0.1828098399D+00 E2= -0.1031269220D+00 + E2(B2PLYPD) = -0.7474799406D+00 E(B2PLYPD) = -0.70737255524211D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.55D-03 Max=3.58D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=6.64D-04 Max=1.77D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=3.76D-04 Max=1.35D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=8.22D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.15D-04 Max=3.18D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=4.63D-05 Max=1.09D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=1.84D-05 Max=4.24D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=7.95D-06 Max=1.37D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=2.41D-06 Max=6.64D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-06 Max=3.94D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=4.91D-07 Max=1.47D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=3.28D-07 Max=1.02D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.00D-07 Max=1.56D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=3.43D-08 Max=8.72D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=1.84D-08 Max=2.87D-07 + LinEq1: Iter= 15 NonCon= 1 RMS=8.50D-09 Max=2.08D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=3.58D-09 Max=1.04D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=1.63D-09 Max=4.71D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=8.10D-10 Max=2.25D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=4.17D-10 Max=1.17D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=1.29D-10 Max=2.93D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=5.15D-11 Max=1.09D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.08D-11 Max=6.61D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.046806587 -0.028839414 -0.008215343 + 2 6 0.085972775 -0.012097538 0.017665004 + 3 6 -0.053014548 -0.080260820 -0.014683991 + 4 8 0.015040261 0.104507481 0.003921895 + 5 6 -0.025312907 -0.006619057 -0.002712587 + 6 1 0.021316531 0.009920762 0.004136772 + 7 6 -0.001430592 0.001634786 0.000891329 + 8 6 -0.001527726 0.000371943 -0.000248828 + 9 6 0.002268612 0.001608093 0.002624163 + 10 6 -0.000076408 0.000437358 0.000240697 + 11 1 -0.000027187 -0.000116449 -0.000013788 + 12 6 -0.000243156 -0.001022354 -0.000192808 + 13 1 0.001920429 0.000928515 -0.000968425 + 14 6 -0.000108408 0.000005343 -0.000551128 + 15 1 0.000100764 -0.000069839 0.000084930 + 16 1 -0.000158016 -0.000100265 -0.000033490 + 17 1 0.000099554 -0.000040385 -0.000065841 + 18 6 0.004105947 0.010714696 -0.001608882 + 19 6 -0.002276104 -0.000211072 -0.000737250 + 20 6 -0.000116098 -0.000028565 0.000317217 + 21 6 -0.000501634 -0.001564002 0.000001269 + 22 1 -0.000021407 0.000321938 0.000330133 + 23 6 0.000595971 0.000436498 -0.000340265 + 24 1 -0.000039170 -0.000304189 -0.000315711 + 25 6 0.000214188 0.000636456 0.000384928 + 26 1 0.000154601 -0.000125418 0.000039501 + 27 1 -0.000111593 -0.000081796 0.000018423 + 28 1 -0.000018092 -0.000042704 0.000032076 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.104507481 RMS 0.019822879 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.138697320 RMS 0.019860800 + Search for a local minimum. + Step number 5 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 3 4 5 + DE= -2.16D-02 DEPred=-3.00D-02 R= 7.21D-01 + SS= 1.41D+00 RLast= 3.18D-01 DXNew= 4.2426D-01 9.5286D-01 + Trust test= 7.21D-01 RLast= 3.18D-01 DXMaxT set to 4.24D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00243 0.00568 0.01056 0.01451 0.01504 + Eigenvalues --- 0.01560 0.01860 0.01892 0.02033 0.02048 + Eigenvalues --- 0.02088 0.02090 0.02107 0.02108 0.02123 + Eigenvalues --- 0.02128 0.02131 0.02135 0.02140 0.02141 + Eigenvalues --- 0.02146 0.02156 0.02156 0.02159 0.03879 + Eigenvalues --- 0.04088 0.12262 0.15877 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16004 0.16016 0.21999 0.22000 + Eigenvalues --- 0.22000 0.22001 0.23477 0.23487 0.24920 + Eigenvalues --- 0.24980 0.25000 0.28286 0.35323 0.35350 + Eigenvalues --- 0.35355 0.35358 0.35358 0.35388 0.35393 + Eigenvalues --- 0.35406 0.35433 0.35480 0.37326 0.38542 + Eigenvalues --- 0.39554 0.41436 0.41516 0.41833 0.41879 + Eigenvalues --- 0.45133 0.45270 0.45487 0.45601 0.46229 + Eigenvalues --- 0.46257 0.46642 0.46831 0.60166 0.73680 + Eigenvalues --- 0.81914 0.94345 1.772051000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-6.01129646D-02 EMin= 2.42808199D-03 + Quartic linear search produced a step of 0.16521. + Iteration 1 RMS(Cart)= 0.02217285 RMS(Int)= 0.03425044 + Iteration 2 RMS(Cart)= 0.00293665 RMS(Int)= 0.03376802 + Iteration 3 RMS(Cart)= 0.00280649 RMS(Int)= 0.03330610 + Iteration 4 RMS(Cart)= 0.00268544 RMS(Int)= 0.03286328 + Iteration 5 RMS(Cart)= 0.00257260 RMS(Int)= 0.03243827 + Iteration 6 RMS(Cart)= 0.00246719 RMS(Int)= 0.03202994 + Iteration 7 RMS(Cart)= 0.00236850 RMS(Int)= 0.03163725 + Iteration 8 RMS(Cart)= 0.00227594 RMS(Int)= 0.03125926 + Iteration 9 RMS(Cart)= 0.00218897 RMS(Int)= 0.03089509 + Iteration 10 RMS(Cart)= 0.00210733 RMS(Int)= 0.03054403 + Iteration 11 RMS(Cart)= 0.00203143 RMS(Int)= 0.03020563 + Iteration 12 RMS(Cart)= 0.00196002 RMS(Int)= 0.02987914 + Iteration 13 RMS(Cart)= 0.00189274 RMS(Int)= 0.02956387 + Iteration 14 RMS(Cart)= 0.00182925 RMS(Int)= 0.02925919 + Iteration 15 RMS(Cart)= 0.00176925 RMS(Int)= 0.02896451 + Iteration 16 RMS(Cart)= 0.00171249 RMS(Int)= 0.02867929 + Iteration 17 RMS(Cart)= 0.00165873 RMS(Int)= 0.02840304 + Iteration 18 RMS(Cart)= 0.00160773 RMS(Int)= 0.02813529 + Iteration 19 RMS(Cart)= 0.00155932 RMS(Int)= 0.02787561 + Iteration 20 RMS(Cart)= 0.00151330 RMS(Int)= 0.02762359 + Iteration 21 RMS(Cart)= 0.00146952 RMS(Int)= 0.02737888 + Iteration 22 RMS(Cart)= 0.00142782 RMS(Int)= 0.02714112 + Iteration 23 RMS(Cart)= 0.00138807 RMS(Int)= 0.02690998 + Iteration 24 RMS(Cart)= 0.00135014 RMS(Int)= 0.02668516 + Iteration 25 RMS(Cart)= 0.00131392 RMS(Int)= 0.02646638 + Iteration 26 RMS(Cart)= 0.00127930 RMS(Int)= 0.02625337 + Iteration 27 RMS(Cart)= 0.00124617 RMS(Int)= 0.02604588 + Iteration 28 RMS(Cart)= 0.00121446 RMS(Int)= 0.02584367 + Iteration 29 RMS(Cart)= 0.00118408 RMS(Int)= 0.02564653 + Iteration 30 RMS(Cart)= 0.00115495 RMS(Int)= 0.02545424 + Iteration 31 RMS(Cart)= 0.00112701 RMS(Int)= 0.02526660 + Iteration 32 RMS(Cart)= 0.00110017 RMS(Int)= 0.02508344 + Iteration 33 RMS(Cart)= 0.00107439 RMS(Int)= 0.02490457 + Iteration 34 RMS(Cart)= 0.00104960 RMS(Int)= 0.02472983 + Iteration 35 RMS(Cart)= 0.00102576 RMS(Int)= 0.02455907 + Iteration 36 RMS(Cart)= 0.00100281 RMS(Int)= 0.02439213 + Iteration 37 RMS(Cart)= 0.00098070 RMS(Int)= 0.02422887 + Iteration 38 RMS(Cart)= 0.00095940 RMS(Int)= 0.02406916 + Iteration 39 RMS(Cart)= 0.00093886 RMS(Int)= 0.02391287 + Iteration 40 RMS(Cart)= 0.00091904 RMS(Int)= 0.02375988 + Iteration 41 RMS(Cart)= 0.00089992 RMS(Int)= 0.02361008 + Iteration 42 RMS(Cart)= 0.00088145 RMS(Int)= 0.02346336 + Iteration 43 RMS(Cart)= 0.00086360 RMS(Int)= 0.02331960 + Iteration 44 RMS(Cart)= 0.00084635 RMS(Int)= 0.02317872 + Iteration 45 RMS(Cart)= 0.00082967 RMS(Int)= 0.02304062 + Iteration 46 RMS(Cart)= 0.00081353 RMS(Int)= 0.02290521 + Iteration 47 RMS(Cart)= 0.00079791 RMS(Int)= 0.02277240 + Iteration 48 RMS(Cart)= 0.00078278 RMS(Int)= 0.02264211 + Iteration 49 RMS(Cart)= 0.00076813 RMS(Int)= 0.02251426 + Iteration 50 RMS(Cart)= 0.00075392 RMS(Int)= 0.02238878 + Iteration 51 RMS(Cart)= 0.00074015 RMS(Int)= 0.02226559 + Iteration 52 RMS(Cart)= 0.00072680 RMS(Int)= 0.02214462 + Iteration 53 RMS(Cart)= 0.00071384 RMS(Int)= 0.02202581 + Iteration 54 RMS(Cart)= 0.00070126 RMS(Int)= 0.02190910 + Iteration 55 RMS(Cart)= 0.00068905 RMS(Int)= 0.02179442 + Iteration 56 RMS(Cart)= 0.00067719 RMS(Int)= 0.02168172 + Iteration 57 RMS(Cart)= 0.00066567 RMS(Int)= 0.02157093 + Iteration 58 RMS(Cart)= 0.00065446 RMS(Int)= 0.02146201 + Iteration 59 RMS(Cart)= 0.00064357 RMS(Int)= 0.02135491 + Iteration 60 RMS(Cart)= 0.00063298 RMS(Int)= 0.02124957 + Iteration 61 RMS(Cart)= 0.00062268 RMS(Int)= 0.02114594 + Iteration 62 RMS(Cart)= 0.00061265 RMS(Int)= 0.02104398 + Iteration 63 RMS(Cart)= 0.00060288 RMS(Int)= 0.02094365 + Iteration 64 RMS(Cart)= 0.00059338 RMS(Int)= 0.02084491 + Iteration 65 RMS(Cart)= 0.00058412 RMS(Int)= 0.02074770 + Iteration 66 RMS(Cart)= 0.00057510 RMS(Int)= 0.02065200 + Iteration 67 RMS(Cart)= 0.00056631 RMS(Int)= 0.02055776 + Iteration 68 RMS(Cart)= 0.00055774 RMS(Int)= 0.02046495 + Iteration 69 RMS(Cart)= 0.00054938 RMS(Int)= 0.02037353 + Iteration 70 RMS(Cart)= 0.00054123 RMS(Int)= 0.02028347 + Iteration 71 RMS(Cart)= 0.00053328 RMS(Int)= 0.02019473 + Iteration 72 RMS(Cart)= 0.00052552 RMS(Int)= 0.02010728 + Iteration 73 RMS(Cart)= 0.00051794 RMS(Int)= 0.02002110 + Iteration 74 RMS(Cart)= 0.00051055 RMS(Int)= 0.01993614 + Iteration 75 RMS(Cart)= 0.00050333 RMS(Int)= 0.01985239 + Iteration 76 RMS(Cart)= 0.00049628 RMS(Int)= 0.01976982 + Iteration 77 RMS(Cart)= 0.00048939 RMS(Int)= 0.01968838 + Iteration 78 RMS(Cart)= 0.00048265 RMS(Int)= 0.01960808 + Iteration 79 RMS(Cart)= 0.00047607 RMS(Int)= 0.01952886 + Iteration 80 RMS(Cart)= 0.00046964 RMS(Int)= 0.01945072 + Iteration 81 RMS(Cart)= 0.00046335 RMS(Int)= 0.01937362 + Iteration 82 RMS(Cart)= 0.00045720 RMS(Int)= 0.01929755 + Iteration 83 RMS(Cart)= 0.00045118 RMS(Int)= 0.01922248 + Iteration 84 RMS(Cart)= 0.00044529 RMS(Int)= 0.01914840 + Iteration 85 RMS(Cart)= 0.00043953 RMS(Int)= 0.01907527 + Iteration 86 RMS(Cart)= 0.00043389 RMS(Int)= 0.01900307 + Iteration 87 RMS(Cart)= 0.00042837 RMS(Int)= 0.01893180 + Iteration 88 RMS(Cart)= 0.00042297 RMS(Int)= 0.01886143 + Iteration 89 RMS(Cart)= 0.00041767 RMS(Int)= 0.01879194 + Iteration 90 RMS(Cart)= 0.00041249 RMS(Int)= 0.01872332 + Iteration 91 RMS(Cart)= 0.00040741 RMS(Int)= 0.01865553 + Iteration 92 RMS(Cart)= 0.00040243 RMS(Int)= 0.01858858 + Iteration 93 RMS(Cart)= 0.00039755 RMS(Int)= 0.01852244 + Iteration 94 RMS(Cart)= 0.00039277 RMS(Int)= 0.01845710 + Iteration 95 RMS(Cart)= 0.00038808 RMS(Int)= 0.01839253 + Iteration 96 RMS(Cart)= 0.00038348 RMS(Int)= 0.01832874 + Iteration 97 RMS(Cart)= 0.00037898 RMS(Int)= 0.01826569 + Iteration 98 RMS(Cart)= 0.00037456 RMS(Int)= 0.01820338 + Iteration 99 RMS(Cart)= 0.00037022 RMS(Int)= 0.01814179 + Iteration100 RMS(Cart)= 0.00036596 RMS(Int)= 0.01808091 + New curvilinear step not converged. + Iteration 1 RMS(Cart)= 0.02045669 RMS(Int)= 0.03107022 + Iteration 2 RMS(Cart)= 0.00228126 RMS(Int)= 0.03069187 + Iteration 3 RMS(Cart)= 0.00219476 RMS(Int)= 0.03032772 + Iteration 4 RMS(Cart)= 0.00211363 RMS(Int)= 0.02997704 + Iteration 5 RMS(Cart)= 0.00203743 RMS(Int)= 0.02963902 + Iteration 6 RMS(Cart)= 0.00196576 RMS(Int)= 0.02931291 + Iteration 7 RMS(Cart)= 0.00189824 RMS(Int)= 0.02899800 + Iteration 8 RMS(Cart)= 0.00183453 RMS(Int)= 0.02869368 + Iteration 9 RMS(Cart)= 0.00177435 RMS(Int)= 0.02839934 + Iteration 10 RMS(Cart)= 0.00171742 RMS(Int)= 0.02811446 + Iteration 11 RMS(Cart)= 0.00166349 RMS(Int)= 0.02783853 + Iteration 12 RMS(Cart)= 0.00161236 RMS(Int)= 0.02757109 + Iteration 13 RMS(Cart)= 0.00156382 RMS(Int)= 0.02731171 + Iteration 14 RMS(Cart)= 0.00151769 RMS(Int)= 0.02705998 + Iteration 15 RMS(Cart)= 0.00147380 RMS(Int)= 0.02681554 + Iteration 16 RMS(Cart)= 0.00143201 RMS(Int)= 0.02657804 + Iteration 17 RMS(Cart)= 0.00139217 RMS(Int)= 0.02634715 + Iteration 18 RMS(Cart)= 0.00135416 RMS(Int)= 0.02612257 + Iteration 19 RMS(Cart)= 0.00131786 RMS(Int)= 0.02590401 + Iteration 20 RMS(Cart)= 0.00128317 RMS(Int)= 0.02569120 + Iteration 21 RMS(Cart)= 0.00124998 RMS(Int)= 0.02548391 + Iteration 22 RMS(Cart)= 0.00121822 RMS(Int)= 0.02528189 + Iteration 23 RMS(Cart)= 0.00118778 RMS(Int)= 0.02508492 + Iteration 24 RMS(Cart)= 0.00115860 RMS(Int)= 0.02489279 + Iteration 25 RMS(Cart)= 0.00113060 RMS(Int)= 0.02470530 + Iteration 26 RMS(Cart)= 0.00110373 RMS(Int)= 0.02452228 + Iteration 27 RMS(Cart)= 0.00107790 RMS(Int)= 0.02434354 + Iteration 28 RMS(Cart)= 0.00105308 RMS(Int)= 0.02416891 + Iteration 29 RMS(Cart)= 0.00102920 RMS(Int)= 0.02399826 + Iteration 30 RMS(Cart)= 0.00100621 RMS(Int)= 0.02383141 + Iteration 31 RMS(Cart)= 0.00098407 RMS(Int)= 0.02366824 + Iteration 32 RMS(Cart)= 0.00096274 RMS(Int)= 0.02350860 + Iteration 33 RMS(Cart)= 0.00094217 RMS(Int)= 0.02335238 + Iteration 34 RMS(Cart)= 0.00092233 RMS(Int)= 0.02319945 + Iteration 35 RMS(Cart)= 0.00090318 RMS(Int)= 0.02304970 + Iteration 36 RMS(Cart)= 0.00088468 RMS(Int)= 0.02290302 + Iteration 37 RMS(Cart)= 0.00086681 RMS(Int)= 0.02275930 + Iteration 38 RMS(Cart)= 0.00084954 RMS(Int)= 0.02261844 + Iteration 39 RMS(Cart)= 0.00083284 RMS(Int)= 0.02248036 + Iteration 40 RMS(Cart)= 0.00081668 RMS(Int)= 0.02234495 + Iteration 41 RMS(Cart)= 0.00080104 RMS(Int)= 0.02221215 + Iteration 42 RMS(Cart)= 0.00078589 RMS(Int)= 0.02208185 + Iteration 43 RMS(Cart)= 0.00077122 RMS(Int)= 0.02195399 + Iteration 44 RMS(Cart)= 0.00075700 RMS(Int)= 0.02182848 + Iteration 45 RMS(Cart)= 0.00074322 RMS(Int)= 0.02170526 + Iteration 46 RMS(Cart)= 0.00072985 RMS(Int)= 0.02158426 + Iteration 47 RMS(Cart)= 0.00071687 RMS(Int)= 0.02146542 + Iteration 48 RMS(Cart)= 0.00070428 RMS(Int)= 0.02134866 + Iteration 49 RMS(Cart)= 0.00069206 RMS(Int)= 0.02123392 + Iteration 50 RMS(Cart)= 0.00068018 RMS(Int)= 0.02112116 + Iteration 51 RMS(Cart)= 0.00066864 RMS(Int)= 0.02101031 + Iteration 52 RMS(Cart)= 0.00065743 RMS(Int)= 0.02090132 + Iteration 53 RMS(Cart)= 0.00064653 RMS(Int)= 0.02079414 + Iteration 54 RMS(Cart)= 0.00063593 RMS(Int)= 0.02068872 + Iteration 55 RMS(Cart)= 0.00062561 RMS(Int)= 0.02058501 + Iteration 56 RMS(Cart)= 0.00061557 RMS(Int)= 0.02048296 + Iteration 57 RMS(Cart)= 0.00060580 RMS(Int)= 0.02038254 + Iteration 58 RMS(Cart)= 0.00059628 RMS(Int)= 0.02028369 + Iteration 59 RMS(Cart)= 0.00058701 RMS(Int)= 0.02018638 + Iteration 60 RMS(Cart)= 0.00057798 RMS(Int)= 0.02009057 + Iteration 61 RMS(Cart)= 0.00056918 RMS(Int)= 0.01999621 + Iteration 62 RMS(Cart)= 0.00056061 RMS(Int)= 0.01990328 + Iteration 63 RMS(Cart)= 0.00055224 RMS(Int)= 0.01981174 + Iteration 64 RMS(Cart)= 0.00054408 RMS(Int)= 0.01972155 + Iteration 65 RMS(Cart)= 0.00053613 RMS(Int)= 0.01963268 + Iteration 66 RMS(Cart)= 0.00052836 RMS(Int)= 0.01954509 + Iteration 67 RMS(Cart)= 0.00052078 RMS(Int)= 0.01945877 + Iteration 68 RMS(Cart)= 0.00051338 RMS(Int)= 0.01937367 + Iteration 69 RMS(Cart)= 0.00050615 RMS(Int)= 0.01928977 + Iteration 70 RMS(Cart)= 0.00049910 RMS(Int)= 0.01920704 + Iteration 71 RMS(Cart)= 0.00049220 RMS(Int)= 0.01912545 + Iteration 72 RMS(Cart)= 0.00048546 RMS(Int)= 0.01904498 + Iteration 73 RMS(Cart)= 0.00047888 RMS(Int)= 0.01896560 + Iteration 74 RMS(Cart)= 0.00047244 RMS(Int)= 0.01888729 + Iteration 75 RMS(Cart)= 0.00046615 RMS(Int)= 0.01881003 + Iteration 76 RMS(Cart)= 0.00045999 RMS(Int)= 0.01873378 + Iteration 77 RMS(Cart)= 0.00045397 RMS(Int)= 0.01865853 + Iteration 78 RMS(Cart)= 0.00044808 RMS(Int)= 0.01858426 + Iteration 79 RMS(Cart)= 0.00044232 RMS(Int)= 0.01851095 + Iteration 80 RMS(Cart)= 0.00043668 RMS(Int)= 0.01843857 + Iteration 81 RMS(Cart)= 0.00043116 RMS(Int)= 0.01836711 + Iteration 82 RMS(Cart)= 0.00042575 RMS(Int)= 0.01829654 + Iteration 83 RMS(Cart)= 0.00042046 RMS(Int)= 0.01822685 + Iteration 84 RMS(Cart)= 0.00041527 RMS(Int)= 0.01815802 + Iteration 85 RMS(Cart)= 0.00041019 RMS(Int)= 0.01809003 + Iteration 86 RMS(Cart)= 0.00040522 RMS(Int)= 0.01802287 + Iteration 87 RMS(Cart)= 0.00040034 RMS(Int)= 0.01795652 + Iteration 88 RMS(Cart)= 0.00039556 RMS(Int)= 0.01789095 + Iteration 89 RMS(Cart)= 0.00039087 RMS(Int)= 0.01782617 + Iteration 90 RMS(Cart)= 0.00038628 RMS(Int)= 0.01776215 + Iteration 91 RMS(Cart)= 0.00038178 RMS(Int)= 0.01769887 + Iteration 92 RMS(Cart)= 0.00037736 RMS(Int)= 0.01763633 + Iteration 93 RMS(Cart)= 0.00037303 RMS(Int)= 0.01757451 + Iteration 94 RMS(Cart)= 0.00036878 RMS(Int)= 0.01751339 + Iteration 95 RMS(Cart)= 0.00036461 RMS(Int)= 0.01745296 + Iteration 96 RMS(Cart)= 0.00036051 RMS(Int)= 0.01739321 + Iteration 97 RMS(Cart)= 0.00035650 RMS(Int)= 0.01733412 + Iteration 98 RMS(Cart)= 0.00035255 RMS(Int)= 0.01727569 + Iteration 99 RMS(Cart)= 0.00034868 RMS(Int)= 0.01721791 + Iteration100 RMS(Cart)= 0.00034488 RMS(Int)= 0.01716075 + New curvilinear step not converged. + Iteration 1 RMS(Cart)= 0.01874487 RMS(Int)= 0.02789122 + Iteration 2 RMS(Cart)= 0.00173159 RMS(Int)= 0.02760522 + Iteration 3 RMS(Cart)= 0.00167686 RMS(Int)= 0.02732826 + Iteration 4 RMS(Cart)= 0.00162500 RMS(Int)= 0.02705988 + Iteration 5 RMS(Cart)= 0.00157578 RMS(Int)= 0.02679963 + Iteration 6 RMS(Cart)= 0.00152903 RMS(Int)= 0.02654710 + Iteration 7 RMS(Cart)= 0.00148457 RMS(Int)= 0.02630192 + Iteration 8 RMS(Cart)= 0.00144225 RMS(Int)= 0.02606374 + Iteration 9 RMS(Cart)= 0.00140193 RMS(Int)= 0.02583221 + Iteration 10 RMS(Cart)= 0.00136347 RMS(Int)= 0.02560705 + Iteration 11 RMS(Cart)= 0.00132675 RMS(Int)= 0.02538794 + Iteration 12 RMS(Cart)= 0.00129168 RMS(Int)= 0.02517463 + Iteration 13 RMS(Cart)= 0.00125813 RMS(Int)= 0.02496687 + Iteration 14 RMS(Cart)= 0.00122603 RMS(Int)= 0.02476441 + Iteration 15 RMS(Cart)= 0.00119528 RMS(Int)= 0.02456702 + Iteration 16 RMS(Cart)= 0.00116581 RMS(Int)= 0.02437451 + Iteration 17 RMS(Cart)= 0.00113755 RMS(Int)= 0.02418666 + Iteration 18 RMS(Cart)= 0.00111041 RMS(Int)= 0.02400330 + Iteration 19 RMS(Cart)= 0.00108435 RMS(Int)= 0.02382424 + Iteration 20 RMS(Cart)= 0.00105931 RMS(Int)= 0.02364932 + Iteration 21 RMS(Cart)= 0.00103522 RMS(Int)= 0.02347838 + Iteration 22 RMS(Cart)= 0.00101203 RMS(Int)= 0.02331127 + Iteration 23 RMS(Cart)= 0.00098971 RMS(Int)= 0.02314785 + Iteration 24 RMS(Cart)= 0.00096821 RMS(Int)= 0.02298797 + Iteration 25 RMS(Cart)= 0.00094747 RMS(Int)= 0.02283153 + Iteration 26 RMS(Cart)= 0.00092748 RMS(Int)= 0.02267838 + Iteration 27 RMS(Cart)= 0.00090818 RMS(Int)= 0.02252842 + Iteration 28 RMS(Cart)= 0.00088955 RMS(Int)= 0.02238154 + Iteration 29 RMS(Cart)= 0.00087155 RMS(Int)= 0.02223764 + Iteration 30 RMS(Cart)= 0.00085415 RMS(Int)= 0.02209660 + Iteration 31 RMS(Cart)= 0.00083733 RMS(Int)= 0.02195834 + Iteration 32 RMS(Cart)= 0.00082106 RMS(Int)= 0.02182277 + Iteration 33 RMS(Cart)= 0.00080532 RMS(Int)= 0.02168981 + Iteration 34 RMS(Cart)= 0.00079007 RMS(Int)= 0.02155936 + Iteration 35 RMS(Cart)= 0.00077530 RMS(Int)= 0.02143134 + Iteration 36 RMS(Cart)= 0.00076099 RMS(Int)= 0.02130570 + Iteration 37 RMS(Cart)= 0.00074712 RMS(Int)= 0.02118234 + Iteration 38 RMS(Cart)= 0.00073367 RMS(Int)= 0.02106120 + Iteration 39 RMS(Cart)= 0.00072062 RMS(Int)= 0.02094222 + Iteration 40 RMS(Cart)= 0.00070795 RMS(Int)= 0.02082533 + Iteration 41 RMS(Cart)= 0.00069565 RMS(Int)= 0.02071048 + Iteration 42 RMS(Cart)= 0.00068371 RMS(Int)= 0.02059759 + Iteration 43 RMS(Cart)= 0.00067211 RMS(Int)= 0.02048662 + Iteration 44 RMS(Cart)= 0.00066083 RMS(Int)= 0.02037751 + Iteration 45 RMS(Cart)= 0.00064987 RMS(Int)= 0.02027022 + Iteration 46 RMS(Cart)= 0.00063921 RMS(Int)= 0.02016468 + Iteration 47 RMS(Cart)= 0.00062884 RMS(Int)= 0.02006086 + Iteration 48 RMS(Cart)= 0.00061875 RMS(Int)= 0.01995870 + Iteration 49 RMS(Cart)= 0.00060892 RMS(Int)= 0.01985816 + Iteration 50 RMS(Cart)= 0.00059936 RMS(Int)= 0.01975921 + Iteration 51 RMS(Cart)= 0.00059004 RMS(Int)= 0.01966179 + Iteration 52 RMS(Cart)= 0.00058097 RMS(Int)= 0.01956587 + Iteration 53 RMS(Cart)= 0.00057212 RMS(Int)= 0.01947141 + Iteration 54 RMS(Cart)= 0.00056350 RMS(Int)= 0.01937838 + Iteration 55 RMS(Cart)= 0.00055510 RMS(Int)= 0.01928673 + Iteration 56 RMS(Cart)= 0.00054690 RMS(Int)= 0.01919644 + Iteration 57 RMS(Cart)= 0.00053891 RMS(Int)= 0.01910747 + Iteration 58 RMS(Cart)= 0.00053111 RMS(Int)= 0.01901978 + Iteration 59 RMS(Cart)= 0.00052349 RMS(Int)= 0.01893335 + Iteration 60 RMS(Cart)= 0.00051606 RMS(Int)= 0.01884815 + Iteration 61 RMS(Cart)= 0.00050880 RMS(Int)= 0.01876415 + Iteration 62 RMS(Cart)= 0.00050171 RMS(Int)= 0.01868132 + Iteration 63 RMS(Cart)= 0.00049479 RMS(Int)= 0.01859963 + Iteration 64 RMS(Cart)= 0.00048802 RMS(Int)= 0.01851906 + Iteration 65 RMS(Cart)= 0.00048141 RMS(Int)= 0.01843958 + Iteration 66 RMS(Cart)= 0.00047494 RMS(Int)= 0.01836117 + Iteration 67 RMS(Cart)= 0.00046862 RMS(Int)= 0.01828380 + Iteration 68 RMS(Cart)= 0.00046244 RMS(Int)= 0.01820746 + Iteration 69 RMS(Cart)= 0.00045640 RMS(Int)= 0.01813211 + Iteration 70 RMS(Cart)= 0.00045049 RMS(Int)= 0.01805774 + Iteration 71 RMS(Cart)= 0.00044470 RMS(Int)= 0.01798432 + Iteration 72 RMS(Cart)= 0.00043904 RMS(Int)= 0.01791184 + Iteration 73 RMS(Cart)= 0.00043349 RMS(Int)= 0.01784027 + Iteration 74 RMS(Cart)= 0.00042806 RMS(Int)= 0.01776960 + Iteration 75 RMS(Cart)= 0.00042275 RMS(Int)= 0.01769981 + Iteration 76 RMS(Cart)= 0.00041754 RMS(Int)= 0.01763087 + Iteration 77 RMS(Cart)= 0.00041245 RMS(Int)= 0.01756278 + Iteration 78 RMS(Cart)= 0.00040745 RMS(Int)= 0.01749552 + Iteration 79 RMS(Cart)= 0.00040256 RMS(Int)= 0.01742906 + Iteration 80 RMS(Cart)= 0.00039776 RMS(Int)= 0.01736339 + Iteration 81 RMS(Cart)= 0.00039306 RMS(Int)= 0.01729850 + Iteration 82 RMS(Cart)= 0.00038845 RMS(Int)= 0.01723437 + Iteration 83 RMS(Cart)= 0.00038393 RMS(Int)= 0.01717099 + Iteration 84 RMS(Cart)= 0.00037949 RMS(Int)= 0.01710834 + Iteration 85 RMS(Cart)= 0.00037514 RMS(Int)= 0.01704641 + Iteration 86 RMS(Cart)= 0.00037088 RMS(Int)= 0.01698518 + Iteration 87 RMS(Cart)= 0.00036669 RMS(Int)= 0.01692465 + Iteration 88 RMS(Cart)= 0.00036259 RMS(Int)= 0.01686479 + Iteration 89 RMS(Cart)= 0.00035856 RMS(Int)= 0.01680559 + Iteration 90 RMS(Cart)= 0.00035460 RMS(Int)= 0.01674705 + Iteration 91 RMS(Cart)= 0.00035072 RMS(Int)= 0.01668916 + Iteration 92 RMS(Cart)= 0.00034691 RMS(Int)= 0.01663189 + Iteration 93 RMS(Cart)= 0.00034316 RMS(Int)= 0.01657524 + Iteration 94 RMS(Cart)= 0.00033949 RMS(Int)= 0.01651919 + Iteration 95 RMS(Cart)= 0.00033587 RMS(Int)= 0.01646374 + Iteration 96 RMS(Cart)= 0.00033233 RMS(Int)= 0.01640888 + Iteration 97 RMS(Cart)= 0.00032884 RMS(Int)= 0.01635460 + Iteration 98 RMS(Cart)= 0.00032542 RMS(Int)= 0.01630087 + Iteration 99 RMS(Cart)= 0.00032205 RMS(Int)= 0.01624771 + Iteration100 RMS(Cart)= 0.00031874 RMS(Int)= 0.01619509 + New curvilinear step not converged. + Iteration 1 RMS(Cart)= 0.01675393 RMS(Int)= 0.02480528 + Iteration 2 RMS(Cart)= 0.00129107 RMS(Int)= 0.02459290 + Iteration 3 RMS(Cart)= 0.00125738 RMS(Int)= 0.02438605 + Iteration 4 RMS(Cart)= 0.00122516 RMS(Int)= 0.02418452 + Iteration 5 RMS(Cart)= 0.00119430 RMS(Int)= 0.02398805 + Iteration 6 RMS(Cart)= 0.00116474 RMS(Int)= 0.02379645 + Iteration 7 RMS(Cart)= 0.00113640 RMS(Int)= 0.02360951 + Iteration 8 RMS(Cart)= 0.00110920 RMS(Int)= 0.02342705 + Iteration 9 RMS(Cart)= 0.00108308 RMS(Int)= 0.02324888 + Iteration 10 RMS(Cart)= 0.00105798 RMS(Int)= 0.02307485 + Iteration 11 RMS(Cart)= 0.00103385 RMS(Int)= 0.02290478 + Iteration 12 RMS(Cart)= 0.00101063 RMS(Int)= 0.02273853 + Iteration 13 RMS(Cart)= 0.00098829 RMS(Int)= 0.02257595 + Iteration 14 RMS(Cart)= 0.00096676 RMS(Int)= 0.02241692 + Iteration 15 RMS(Cart)= 0.00094601 RMS(Int)= 0.02226130 + Iteration 16 RMS(Cart)= 0.00092600 RMS(Int)= 0.02210897 + Iteration 17 RMS(Cart)= 0.00090670 RMS(Int)= 0.02195982 + Iteration 18 RMS(Cart)= 0.00088806 RMS(Int)= 0.02181373 + Iteration 19 RMS(Cart)= 0.00087006 RMS(Int)= 0.02167061 + Iteration 20 RMS(Cart)= 0.00085267 RMS(Int)= 0.02153034 + Iteration 21 RMS(Cart)= 0.00083585 RMS(Int)= 0.02139284 + Iteration 22 RMS(Cart)= 0.00081959 RMS(Int)= 0.02125802 + Iteration 23 RMS(Cart)= 0.00080385 RMS(Int)= 0.02112578 + Iteration 24 RMS(Cart)= 0.00078862 RMS(Int)= 0.02099605 + Iteration 25 RMS(Cart)= 0.00077386 RMS(Int)= 0.02086875 + Iteration 26 RMS(Cart)= 0.00075957 RMS(Int)= 0.02074380 + Iteration 27 RMS(Cart)= 0.00074571 RMS(Int)= 0.02062113 + Iteration 28 RMS(Cart)= 0.00073227 RMS(Int)= 0.02050066 + Iteration 29 RMS(Cart)= 0.00071924 RMS(Int)= 0.02038235 + Iteration 30 RMS(Cart)= 0.00070659 RMS(Int)= 0.02026611 + Iteration 31 RMS(Cart)= 0.00069431 RMS(Int)= 0.02015189 + Iteration 32 RMS(Cart)= 0.00068239 RMS(Int)= 0.02003963 + Iteration 33 RMS(Cart)= 0.00067081 RMS(Int)= 0.01992928 + Iteration 34 RMS(Cart)= 0.00065955 RMS(Int)= 0.01982078 + Iteration 35 RMS(Cart)= 0.00064861 RMS(Int)= 0.01971408 + Iteration 36 RMS(Cart)= 0.00063797 RMS(Int)= 0.01960913 + Iteration 37 RMS(Cart)= 0.00062762 RMS(Int)= 0.01950588 + Iteration 38 RMS(Cart)= 0.00061755 RMS(Int)= 0.01940429 + Iteration 39 RMS(Cart)= 0.00060775 RMS(Int)= 0.01930431 + Iteration 40 RMS(Cart)= 0.00059821 RMS(Int)= 0.01920590 + Iteration 41 RMS(Cart)= 0.00058891 RMS(Int)= 0.01910902 + Iteration 42 RMS(Cart)= 0.00057986 RMS(Int)= 0.01901363 + Iteration 43 RMS(Cart)= 0.00057104 RMS(Int)= 0.01891969 + Iteration 44 RMS(Cart)= 0.00056244 RMS(Int)= 0.01882716 + Iteration 45 RMS(Cart)= 0.00055406 RMS(Int)= 0.01873601 + Iteration 46 RMS(Cart)= 0.00054588 RMS(Int)= 0.01864621 + Iteration 47 RMS(Cart)= 0.00053790 RMS(Int)= 0.01855772 + Iteration 48 RMS(Cart)= 0.00053012 RMS(Int)= 0.01847051 + Iteration 49 RMS(Cart)= 0.00052253 RMS(Int)= 0.01838455 + Iteration 50 RMS(Cart)= 0.00051512 RMS(Int)= 0.01829980 + Iteration 51 RMS(Cart)= 0.00050788 RMS(Int)= 0.01821625 + Iteration 52 RMS(Cart)= 0.00050081 RMS(Int)= 0.01813386 + Iteration 53 RMS(Cart)= 0.00049391 RMS(Int)= 0.01805261 + Iteration 54 RMS(Cart)= 0.00048716 RMS(Int)= 0.01797246 + Iteration 55 RMS(Cart)= 0.00048057 RMS(Int)= 0.01789341 + Iteration 56 RMS(Cart)= 0.00047412 RMS(Int)= 0.01781541 + Iteration 57 RMS(Cart)= 0.00046782 RMS(Int)= 0.01773844 + Iteration 58 RMS(Cart)= 0.00046166 RMS(Int)= 0.01766249 + Iteration 59 RMS(Cart)= 0.00045563 RMS(Int)= 0.01758754 + Iteration 60 RMS(Cart)= 0.00044974 RMS(Int)= 0.01751355 + Iteration 61 RMS(Cart)= 0.00044397 RMS(Int)= 0.01744051 + Iteration 62 RMS(Cart)= 0.00043832 RMS(Int)= 0.01736840 + Iteration 63 RMS(Cart)= 0.00043280 RMS(Int)= 0.01729720 + Iteration 64 RMS(Cart)= 0.00042739 RMS(Int)= 0.01722688 + Iteration 65 RMS(Cart)= 0.00042209 RMS(Int)= 0.01715744 + Iteration 66 RMS(Cart)= 0.00041690 RMS(Int)= 0.01708886 + Iteration 67 RMS(Cart)= 0.00041182 RMS(Int)= 0.01702111 + Iteration 68 RMS(Cart)= 0.00040684 RMS(Int)= 0.01695417 + Iteration 69 RMS(Cart)= 0.00040196 RMS(Int)= 0.01688805 + Iteration 70 RMS(Cart)= 0.00039718 RMS(Int)= 0.01682270 + Iteration 71 RMS(Cart)= 0.00039249 RMS(Int)= 0.01675813 + Iteration 72 RMS(Cart)= 0.00038789 RMS(Int)= 0.01669432 + Iteration 73 RMS(Cart)= 0.00038339 RMS(Int)= 0.01663124 + Iteration 74 RMS(Cart)= 0.00037897 RMS(Int)= 0.01656889 + Iteration 75 RMS(Cart)= 0.00037464 RMS(Int)= 0.01650726 + Iteration 76 RMS(Cart)= 0.00037039 RMS(Int)= 0.01644632 + Iteration 77 RMS(Cart)= 0.00036622 RMS(Int)= 0.01638607 + Iteration 78 RMS(Cart)= 0.00036212 RMS(Int)= 0.01632650 + Iteration 79 RMS(Cart)= 0.00035811 RMS(Int)= 0.01626758 + Iteration 80 RMS(Cart)= 0.00035416 RMS(Int)= 0.01620931 + Iteration 81 RMS(Cart)= 0.00035029 RMS(Int)= 0.01615168 + Iteration 82 RMS(Cart)= 0.00034649 RMS(Int)= 0.01609468 + Iteration 83 RMS(Cart)= 0.00034276 RMS(Int)= 0.01603829 + Iteration 84 RMS(Cart)= 0.00033910 RMS(Int)= 0.01598250 + Iteration 85 RMS(Cart)= 0.00033550 RMS(Int)= 0.01592730 + Iteration 86 RMS(Cart)= 0.00033196 RMS(Int)= 0.01587269 + Iteration 87 RMS(Cart)= 0.00032849 RMS(Int)= 0.01581864 + Iteration 88 RMS(Cart)= 0.00032508 RMS(Int)= 0.01576516 + Iteration 89 RMS(Cart)= 0.00032172 RMS(Int)= 0.01571223 + Iteration 90 RMS(Cart)= 0.00031843 RMS(Int)= 0.01565984 + Iteration 91 RMS(Cart)= 0.00031519 RMS(Int)= 0.01560799 + Iteration 92 RMS(Cart)= 0.00031200 RMS(Int)= 0.01555666 + Iteration 93 RMS(Cart)= 0.00030887 RMS(Int)= 0.01550584 + Iteration 94 RMS(Cart)= 0.00030579 RMS(Int)= 0.01545553 + Iteration 95 RMS(Cart)= 0.00030276 RMS(Int)= 0.01540572 + Iteration 96 RMS(Cart)= 0.00029978 RMS(Int)= 0.01535640 + Iteration 97 RMS(Cart)= 0.00029685 RMS(Int)= 0.01530756 + Iteration 98 RMS(Cart)= 0.00029397 RMS(Int)= 0.01525919 + Iteration 99 RMS(Cart)= 0.00029113 RMS(Int)= 0.01521130 + Iteration100 RMS(Cart)= 0.00028834 RMS(Int)= 0.01516386 + New curvilinear step not converged. + Iteration 1 RMS(Cart)= 0.01475153 RMS(Int)= 0.02172799 + Iteration 2 RMS(Cart)= 0.00093596 RMS(Int)= 0.02157478 + Iteration 3 RMS(Cart)= 0.00091607 RMS(Int)= 0.02142484 + Iteration 4 RMS(Cart)= 0.00089689 RMS(Int)= 0.02127802 + Iteration 5 RMS(Cart)= 0.00087837 RMS(Int)= 0.02113424 + Iteration 6 RMS(Cart)= 0.00086050 RMS(Int)= 0.02099338 + Iteration 7 RMS(Cart)= 0.00084324 RMS(Int)= 0.02085535 + Iteration 8 RMS(Cart)= 0.00082655 RMS(Int)= 0.02072004 + Iteration 9 RMS(Cart)= 0.00081042 RMS(Int)= 0.02058738 + Iteration 10 RMS(Cart)= 0.00079481 RMS(Int)= 0.02045727 + Iteration 11 RMS(Cart)= 0.00077971 RMS(Int)= 0.02032963 + Iteration 12 RMS(Cart)= 0.00076509 RMS(Int)= 0.02020438 + Iteration 13 RMS(Cart)= 0.00075092 RMS(Int)= 0.02008145 + Iteration 14 RMS(Cart)= 0.00073719 RMS(Int)= 0.01996077 + Iteration 15 RMS(Cart)= 0.00072388 RMS(Int)= 0.01984226 + Iteration 16 RMS(Cart)= 0.00071098 RMS(Int)= 0.01972587 + Iteration 17 RMS(Cart)= 0.00069846 RMS(Int)= 0.01961152 + Iteration 18 RMS(Cart)= 0.00068630 RMS(Int)= 0.01949916 + Iteration 19 RMS(Cart)= 0.00067450 RMS(Int)= 0.01938874 + Iteration 20 RMS(Cart)= 0.00066304 RMS(Int)= 0.01928019 + Iteration 21 RMS(Cart)= 0.00065191 RMS(Int)= 0.01917346 + Iteration 22 RMS(Cart)= 0.00064109 RMS(Int)= 0.01906850 + Iteration 23 RMS(Cart)= 0.00063056 RMS(Int)= 0.01896526 + Iteration 24 RMS(Cart)= 0.00062033 RMS(Int)= 0.01886370 + Iteration 25 RMS(Cart)= 0.00061037 RMS(Int)= 0.01876377 + Iteration 26 RMS(Cart)= 0.00060068 RMS(Int)= 0.01866542 + Iteration 27 RMS(Cart)= 0.00059125 RMS(Int)= 0.01856862 + Iteration 28 RMS(Cart)= 0.00058207 RMS(Int)= 0.01847332 + Iteration 29 RMS(Cart)= 0.00057312 RMS(Int)= 0.01837948 + Iteration 30 RMS(Cart)= 0.00056440 RMS(Int)= 0.01828707 + Iteration 31 RMS(Cart)= 0.00055591 RMS(Int)= 0.01819605 + Iteration 32 RMS(Cart)= 0.00054763 RMS(Int)= 0.01810638 + Iteration 33 RMS(Cart)= 0.00053955 RMS(Int)= 0.01801804 + Iteration 34 RMS(Cart)= 0.00053168 RMS(Int)= 0.01793099 + Iteration 35 RMS(Cart)= 0.00052399 RMS(Int)= 0.01784519 + Iteration 36 RMS(Cart)= 0.00051649 RMS(Int)= 0.01776062 + Iteration 37 RMS(Cart)= 0.00050917 RMS(Int)= 0.01767725 + Iteration 38 RMS(Cart)= 0.00050203 RMS(Int)= 0.01759505 + Iteration 39 RMS(Cart)= 0.00049505 RMS(Int)= 0.01751398 + Iteration 40 RMS(Cart)= 0.00048823 RMS(Int)= 0.01743404 + Iteration 41 RMS(Cart)= 0.00048157 RMS(Int)= 0.01735519 + Iteration 42 RMS(Cart)= 0.00047506 RMS(Int)= 0.01727740 + Iteration 43 RMS(Cart)= 0.00046870 RMS(Int)= 0.01720065 + Iteration 44 RMS(Cart)= 0.00046248 RMS(Int)= 0.01712492 + Iteration 45 RMS(Cart)= 0.00045640 RMS(Int)= 0.01705018 + Iteration 46 RMS(Cart)= 0.00045045 RMS(Int)= 0.01697642 + Iteration 47 RMS(Cart)= 0.00044464 RMS(Int)= 0.01690361 + Iteration 48 RMS(Cart)= 0.00043894 RMS(Int)= 0.01683173 + Iteration 49 RMS(Cart)= 0.00043337 RMS(Int)= 0.01676076 + Iteration 50 RMS(Cart)= 0.00042792 RMS(Int)= 0.01669069 + Iteration 51 RMS(Cart)= 0.00042258 RMS(Int)= 0.01662149 + Iteration 52 RMS(Cart)= 0.00041735 RMS(Int)= 0.01655314 + Iteration 53 RMS(Cart)= 0.00041224 RMS(Int)= 0.01648564 + Iteration 54 RMS(Cart)= 0.00040722 RMS(Int)= 0.01641895 + Iteration 55 RMS(Cart)= 0.00040231 RMS(Int)= 0.01635307 + Iteration 56 RMS(Cart)= 0.00039750 RMS(Int)= 0.01628797 + Iteration 57 RMS(Cart)= 0.00039278 RMS(Int)= 0.01622365 + Iteration 58 RMS(Cart)= 0.00038815 RMS(Int)= 0.01616009 + Iteration 59 RMS(Cart)= 0.00038362 RMS(Int)= 0.01609726 + Iteration 60 RMS(Cart)= 0.00037918 RMS(Int)= 0.01603517 + Iteration 61 RMS(Cart)= 0.00037482 RMS(Int)= 0.01597378 + Iteration 62 RMS(Cart)= 0.00037054 RMS(Int)= 0.01591310 + Iteration 63 RMS(Cart)= 0.00036635 RMS(Int)= 0.01585310 + Iteration 64 RMS(Cart)= 0.00036224 RMS(Int)= 0.01579378 + Iteration 65 RMS(Cart)= 0.00035820 RMS(Int)= 0.01573512 + Iteration 66 RMS(Cart)= 0.00035424 RMS(Int)= 0.01567710 + Iteration 67 RMS(Cart)= 0.00035035 RMS(Int)= 0.01561973 + Iteration 68 RMS(Cart)= 0.00034653 RMS(Int)= 0.01556297 + Iteration 69 RMS(Cart)= 0.00034278 RMS(Int)= 0.01550684 + Iteration 70 RMS(Cart)= 0.00033910 RMS(Int)= 0.01545130 + Iteration 71 RMS(Cart)= 0.00033549 RMS(Int)= 0.01539635 + Iteration 72 RMS(Cart)= 0.00033194 RMS(Int)= 0.01534199 + Iteration 73 RMS(Cart)= 0.00032845 RMS(Int)= 0.01528820 + Iteration 74 RMS(Cart)= 0.00032502 RMS(Int)= 0.01523497 + Iteration 75 RMS(Cart)= 0.00032166 RMS(Int)= 0.01518229 + Iteration 76 RMS(Cart)= 0.00031835 RMS(Int)= 0.01513015 + Iteration 77 RMS(Cart)= 0.00031510 RMS(Int)= 0.01507854 + Iteration 78 RMS(Cart)= 0.00031190 RMS(Int)= 0.01502746 + Iteration 79 RMS(Cart)= 0.00030876 RMS(Int)= 0.01497689 + Iteration 80 RMS(Cart)= 0.00030567 RMS(Int)= 0.01492682 + Iteration 81 RMS(Cart)= 0.00030263 RMS(Int)= 0.01487726 + Iteration 82 RMS(Cart)= 0.00029964 RMS(Int)= 0.01482818 + Iteration 83 RMS(Cart)= 0.00029671 RMS(Int)= 0.01477958 + Iteration 84 RMS(Cart)= 0.00029382 RMS(Int)= 0.01473146 + Iteration 85 RMS(Cart)= 0.00029097 RMS(Int)= 0.01468380 + Iteration 86 RMS(Cart)= 0.00028818 RMS(Int)= 0.01463660 + Iteration 87 RMS(Cart)= 0.00028542 RMS(Int)= 0.01458985 + Iteration 88 RMS(Cart)= 0.00028272 RMS(Int)= 0.01454355 + Iteration 89 RMS(Cart)= 0.00028005 RMS(Int)= 0.01449768 + Iteration 90 RMS(Cart)= 0.00027743 RMS(Int)= 0.01445224 + Iteration 91 RMS(Cart)= 0.00027484 RMS(Int)= 0.01440722 + Iteration 92 RMS(Cart)= 0.00027230 RMS(Int)= 0.01436262 + Iteration 93 RMS(Cart)= 0.00026980 RMS(Int)= 0.01431842 + Iteration 94 RMS(Cart)= 0.00026733 RMS(Int)= 0.01427464 + Iteration 95 RMS(Cart)= 0.00026491 RMS(Int)= 0.01423125 + Iteration 96 RMS(Cart)= 0.00026252 RMS(Int)= 0.01418825 + Iteration 97 RMS(Cart)= 0.00026016 RMS(Int)= 0.01414563 + Iteration 98 RMS(Cart)= 0.00025784 RMS(Int)= 0.01410340 + Iteration 99 RMS(Cart)= 0.00025556 RMS(Int)= 0.01406154 + Iteration100 RMS(Cart)= 0.00025331 RMS(Int)= 0.01402005 + New curvilinear step not converged. + Iteration 1 RMS(Cart)= 0.01275028 RMS(Int)= 0.01865781 + Iteration 2 RMS(Cart)= 0.00067221 RMS(Int)= 0.01854847 + Iteration 3 RMS(Cart)= 0.00066024 RMS(Int)= 0.01844108 + Iteration 4 RMS(Cart)= 0.00064863 RMS(Int)= 0.01833558 + Iteration 5 RMS(Cart)= 0.00063737 RMS(Int)= 0.01823190 + Iteration 6 RMS(Cart)= 0.00062645 RMS(Int)= 0.01813000 + Iteration 7 RMS(Cart)= 0.00061584 RMS(Int)= 0.01802983 + Iteration 8 RMS(Cart)= 0.00060553 RMS(Int)= 0.01793132 + Iteration 9 RMS(Cart)= 0.00059553 RMS(Int)= 0.01783445 + Iteration 10 RMS(Cart)= 0.00058580 RMS(Int)= 0.01773915 + Iteration 11 RMS(Cart)= 0.00057634 RMS(Int)= 0.01764539 + Iteration 12 RMS(Cart)= 0.00056715 RMS(Int)= 0.01755313 + Iteration 13 RMS(Cart)= 0.00055820 RMS(Int)= 0.01746232 + Iteration 14 RMS(Cart)= 0.00054949 RMS(Int)= 0.01737293 + Iteration 15 RMS(Cart)= 0.00054102 RMS(Int)= 0.01728491 + Iteration 16 RMS(Cart)= 0.00053276 RMS(Int)= 0.01719823 + Iteration 17 RMS(Cart)= 0.00052472 RMS(Int)= 0.01711286 + Iteration 18 RMS(Cart)= 0.00051689 RMS(Int)= 0.01702877 + Iteration 19 RMS(Cart)= 0.00050925 RMS(Int)= 0.01694591 + Iteration 20 RMS(Cart)= 0.00050181 RMS(Int)= 0.01686427 + Iteration 21 RMS(Cart)= 0.00049455 RMS(Int)= 0.01678380 + Iteration 22 RMS(Cart)= 0.00048747 RMS(Int)= 0.01670449 + Iteration 23 RMS(Cart)= 0.00048056 RMS(Int)= 0.01662630 + Iteration 24 RMS(Cart)= 0.00047382 RMS(Int)= 0.01654920 + Iteration 25 RMS(Cart)= 0.00046724 RMS(Int)= 0.01647317 + Iteration 26 RMS(Cart)= 0.00046081 RMS(Int)= 0.01639819 + Iteration 27 RMS(Cart)= 0.00045454 RMS(Int)= 0.01632423 + Iteration 28 RMS(Cart)= 0.00044841 RMS(Int)= 0.01625126 + Iteration 29 RMS(Cart)= 0.00044242 RMS(Int)= 0.01617927 + Iteration 30 RMS(Cart)= 0.00043656 RMS(Int)= 0.01610823 + Iteration 31 RMS(Cart)= 0.00043084 RMS(Int)= 0.01603813 + Iteration 32 RMS(Cart)= 0.00042524 RMS(Int)= 0.01596893 + Iteration 33 RMS(Cart)= 0.00041977 RMS(Int)= 0.01590062 + Iteration 34 RMS(Cart)= 0.00041441 RMS(Int)= 0.01583318 + Iteration 35 RMS(Cart)= 0.00040917 RMS(Int)= 0.01576659 + Iteration 36 RMS(Cart)= 0.00040405 RMS(Int)= 0.01570084 + Iteration 37 RMS(Cart)= 0.00039903 RMS(Int)= 0.01563590 + Iteration 38 RMS(Cart)= 0.00039412 RMS(Int)= 0.01557176 + Iteration 39 RMS(Cart)= 0.00038931 RMS(Int)= 0.01550840 + Iteration 40 RMS(Cart)= 0.00038460 RMS(Int)= 0.01544581 + Iteration 41 RMS(Cart)= 0.00037999 RMS(Int)= 0.01538397 + Iteration 42 RMS(Cart)= 0.00037547 RMS(Int)= 0.01532286 + Iteration 43 RMS(Cart)= 0.00037104 RMS(Int)= 0.01526248 + Iteration 44 RMS(Cart)= 0.00036670 RMS(Int)= 0.01520279 + Iteration 45 RMS(Cart)= 0.00036244 RMS(Int)= 0.01514381 + Iteration 46 RMS(Cart)= 0.00035827 RMS(Int)= 0.01508549 + Iteration 47 RMS(Cart)= 0.00035418 RMS(Int)= 0.01502785 + Iteration 48 RMS(Cart)= 0.00035017 RMS(Int)= 0.01497085 + Iteration 49 RMS(Cart)= 0.00034624 RMS(Int)= 0.01491450 + Iteration 50 RMS(Cart)= 0.00034238 RMS(Int)= 0.01485877 + Iteration 51 RMS(Cart)= 0.00033859 RMS(Int)= 0.01480366 + Iteration 52 RMS(Cart)= 0.00033487 RMS(Int)= 0.01474916 + Iteration 53 RMS(Cart)= 0.00033123 RMS(Int)= 0.01469524 + Iteration 54 RMS(Cart)= 0.00032765 RMS(Int)= 0.01464191 + Iteration 55 RMS(Cart)= 0.00032413 RMS(Int)= 0.01458915 + Iteration 56 RMS(Cart)= 0.00032068 RMS(Int)= 0.01453695 + Iteration 57 RMS(Cart)= 0.00031729 RMS(Int)= 0.01448530 + Iteration 58 RMS(Cart)= 0.00031397 RMS(Int)= 0.01443420 + Iteration 59 RMS(Cart)= 0.00031070 RMS(Int)= 0.01438362 + Iteration 60 RMS(Cart)= 0.00030749 RMS(Int)= 0.01433357 + Iteration 61 RMS(Cart)= 0.00030433 RMS(Int)= 0.01428403 + Iteration 62 RMS(Cart)= 0.00030123 RMS(Int)= 0.01423499 + Iteration 63 RMS(Cart)= 0.00029818 RMS(Int)= 0.01418646 + Iteration 64 RMS(Cart)= 0.00029519 RMS(Int)= 0.01413840 + Iteration 65 RMS(Cart)= 0.00029224 RMS(Int)= 0.01409083 + Iteration 66 RMS(Cart)= 0.00028935 RMS(Int)= 0.01404373 + Iteration 67 RMS(Cart)= 0.00028650 RMS(Int)= 0.01399709 + Iteration 68 RMS(Cart)= 0.00028370 RMS(Int)= 0.01395090 + Iteration 69 RMS(Cart)= 0.00028095 RMS(Int)= 0.01390517 + Iteration 70 RMS(Cart)= 0.00027824 RMS(Int)= 0.01385987 + Iteration 71 RMS(Cart)= 0.00027558 RMS(Int)= 0.01381501 + Iteration 72 RMS(Cart)= 0.00027295 RMS(Int)= 0.01377057 + Iteration 73 RMS(Cart)= 0.00027038 RMS(Int)= 0.01372655 + Iteration 74 RMS(Cart)= 0.00026784 RMS(Int)= 0.01368295 + Iteration 75 RMS(Cart)= 0.00026534 RMS(Int)= 0.01363975 + Iteration 76 RMS(Cart)= 0.00026288 RMS(Int)= 0.01359695 + Iteration 77 RMS(Cart)= 0.00026046 RMS(Int)= 0.01355455 + Iteration 78 RMS(Cart)= 0.00025808 RMS(Int)= 0.01351253 + Iteration 79 RMS(Cart)= 0.00025573 RMS(Int)= 0.01347089 + Iteration 80 RMS(Cart)= 0.00025342 RMS(Int)= 0.01342963 + Iteration 81 RMS(Cart)= 0.00025115 RMS(Int)= 0.01338874 + Iteration 82 RMS(Cart)= 0.00024891 RMS(Int)= 0.01334822 + Iteration 83 RMS(Cart)= 0.00024670 RMS(Int)= 0.01330805 + Iteration 84 RMS(Cart)= 0.00024453 RMS(Int)= 0.01326824 + Iteration 85 RMS(Cart)= 0.00024239 RMS(Int)= 0.01322877 + Iteration 86 RMS(Cart)= 0.00024028 RMS(Int)= 0.01318965 + Iteration 87 RMS(Cart)= 0.00023820 RMS(Int)= 0.01315087 + Iteration 88 RMS(Cart)= 0.00023615 RMS(Int)= 0.01311242 + Iteration 89 RMS(Cart)= 0.00023413 RMS(Int)= 0.01307430 + Iteration 90 RMS(Cart)= 0.00023214 RMS(Int)= 0.01303650 + Iteration 91 RMS(Cart)= 0.00023018 RMS(Int)= 0.01299902 + Iteration 92 RMS(Cart)= 0.00022825 RMS(Int)= 0.01296186 + Iteration 93 RMS(Cart)= 0.00022634 RMS(Int)= 0.01292500 + Iteration 94 RMS(Cart)= 0.00022446 RMS(Int)= 0.01288845 + Iteration 95 RMS(Cart)= 0.00022261 RMS(Int)= 0.01285220 + Iteration 96 RMS(Cart)= 0.00022078 RMS(Int)= 0.01281625 + Iteration 97 RMS(Cart)= 0.00021898 RMS(Int)= 0.01278060 + Iteration 98 RMS(Cart)= 0.00021721 RMS(Int)= 0.01274523 + Iteration 99 RMS(Cart)= 0.00021545 RMS(Int)= 0.01271015 + Iteration100 RMS(Cart)= 0.00021372 RMS(Int)= 0.01267535 + New curvilinear step not converged. + Iteration 1 RMS(Cart)= 0.06803689 RMS(Int)= 0.00642851 + Iteration 2 RMS(Cart)= 0.03171961 RMS(Int)= 0.00145917 + Iteration 3 RMS(Cart)= 0.00502607 RMS(Int)= 0.00042346 + Iteration 4 RMS(Cart)= 0.00247902 RMS(Int)= 0.00008478 + Iteration 5 RMS(Cart)= 0.00000285 RMS(Int)= 0.00008454 + Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008454 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.42529 0.07640 0.00640 0.06601 0.03274 2.45802 + R2 2.44410 0.09938 0.00869 0.10332 0.05016 2.49426 + R3 3.13855 -0.08869 -0.00794 -0.17454 -0.07794 3.06062 + R4 2.77156 -0.00362 0.00150 0.00703 0.00431 2.77587 + R5 2.48395 -0.00204 0.00591 0.01888 0.01344 2.49739 + R6 2.79425 -0.00662 0.00161 -0.00713 -0.00124 2.79301 + R7 3.74690 0.02328 0.00078 0.00642 0.00353 3.75043 + R8 1.98410 0.00398 0.00240 0.01557 0.00848 1.99259 + R9 2.65187 0.00048 -0.00019 0.00009 -0.00016 2.65171 + R10 2.65093 -0.00159 -0.00011 -0.00111 -0.00056 2.65037 + R11 2.63476 0.00000 0.00013 0.00042 0.00030 2.63506 + R12 2.05036 -0.00009 0.00000 -0.00023 -0.00009 2.05027 + R13 2.63240 0.00088 0.00006 0.00086 0.00041 2.63281 + R14 2.04483 0.00220 -0.00003 0.00071 0.00026 2.04509 + R15 2.63815 0.00102 -0.00009 0.00015 -0.00003 2.63812 + R16 2.05120 -0.00002 0.00001 -0.00004 -0.00001 2.05120 + R17 2.63989 0.00033 0.00000 -0.00006 -0.00002 2.63987 + R18 2.05087 0.00005 0.00002 0.00011 0.00006 2.05094 + R19 2.05119 -0.00002 0.00001 0.00002 0.00002 2.05120 + R20 2.64896 0.00038 -0.00009 0.00111 0.00035 2.64931 + R21 2.65197 -0.00002 -0.00012 -0.00052 -0.00033 2.65165 + R22 2.63336 0.00080 0.00004 0.00073 0.00033 2.63369 + R23 2.05023 0.00030 0.00003 0.00029 0.00015 2.05038 + R24 2.63702 0.00000 0.00005 -0.00014 0.00000 2.63702 + R25 2.05156 0.00005 0.00005 0.00014 0.00011 2.05167 + R26 2.63979 0.00019 0.00003 0.00046 0.00021 2.64000 + R27 2.05111 0.00010 0.00000 0.00006 0.00003 2.05114 + R28 2.63828 0.00048 -0.00003 0.00062 0.00022 2.63849 + R29 2.05176 -0.00008 0.00000 -0.00025 -0.00010 2.05165 + R30 2.05091 0.00003 0.00000 0.00002 0.00000 2.05091 + A1 1.88951 0.13870 -0.01214 0.09794 0.02675 1.91625 + A2 1.82334 0.05905 0.00221 0.07825 0.03304 1.85638 + A3 2.20917 -0.02680 -0.00792 -0.09331 -0.04502 2.16415 + A4 2.24384 -0.03208 0.00569 0.01605 0.01235 2.25619 + A5 1.78490 -0.05694 -0.01001 -0.11575 -0.05680 1.72810 + A6 2.09682 0.03683 0.01842 0.16204 0.08343 2.18025 + A7 2.40141 0.02012 -0.00839 -0.04592 -0.02656 2.37484 + A8 2.06662 0.00483 -0.00083 -0.00244 -0.00182 2.06480 + A9 2.13489 -0.00663 0.00111 0.00321 0.00238 2.13727 + A10 2.08163 0.00180 -0.00026 -0.00064 -0.00052 2.08111 + A11 2.10129 -0.00121 0.00026 0.00033 0.00040 2.10168 + A12 2.07594 0.00068 -0.00020 -0.00047 -0.00039 2.07555 + A13 2.10595 0.00052 -0.00006 0.00015 0.00000 2.10595 + A14 2.09658 -0.00048 0.00016 0.00100 0.00055 2.09713 + A15 2.09110 -0.00058 0.00013 0.00022 0.00021 2.09132 + A16 2.09543 0.00106 -0.00028 -0.00112 -0.00073 2.09470 + A17 2.09538 -0.00002 -0.00009 -0.00006 -0.00012 2.09526 + A18 2.09018 0.00003 0.00009 0.00015 0.00015 2.09032 + A19 2.09762 0.00000 0.00001 -0.00008 -0.00003 2.09759 + A20 2.10097 -0.00053 0.00000 -0.00064 -0.00025 2.10072 + A21 2.08562 0.00043 0.00003 0.00072 0.00031 2.08594 + A22 2.09659 0.00009 -0.00003 -0.00009 -0.00007 2.09653 + A23 2.09046 0.00044 -0.00008 0.00001 -0.00008 2.09038 + A24 2.09607 -0.00010 0.00007 0.00045 0.00025 2.09633 + A25 2.09665 -0.00034 0.00001 -0.00047 -0.00018 2.09647 + A26 2.10397 -0.00219 -0.00041 -0.00430 -0.00214 2.10183 + A27 2.10149 0.00169 0.00044 0.00290 0.00159 2.10309 + A28 2.07769 0.00049 -0.00002 0.00151 0.00058 2.07827 + A29 2.10039 -0.00017 0.00001 -0.00059 -0.00022 2.10017 + A30 2.08257 -0.00002 0.00006 0.00048 0.00026 2.08282 + A31 2.10015 0.00020 -0.00008 0.00013 -0.00003 2.10013 + A32 2.10283 -0.00022 0.00011 -0.00069 -0.00016 2.10267 + A33 2.07845 0.00038 0.00004 0.00139 0.00060 2.07904 + A34 2.10189 -0.00016 -0.00015 -0.00069 -0.00043 2.10145 + A35 2.10077 -0.00049 -0.00003 -0.00137 -0.00058 2.10020 + A36 2.08634 0.00042 0.00002 0.00103 0.00043 2.08677 + A37 2.09603 0.00008 0.00002 0.00037 0.00017 2.09620 + A38 2.09638 -0.00007 -0.00012 -0.00057 -0.00035 2.09603 + A39 2.08996 0.00008 0.00008 0.00028 0.00020 2.09016 + A40 2.09683 -0.00001 0.00004 0.00029 0.00015 2.09698 + A41 2.08816 0.00047 0.00005 0.00171 0.00073 2.08889 + A42 2.09753 -0.00029 -0.00004 -0.00108 -0.00047 2.09706 + A43 2.09748 -0.00018 -0.00001 -0.00063 -0.00026 2.09722 + A44 3.80716 -0.01086 0.04148 0.19918 0.12093 3.92808 + A45 3.12781 -0.00015 -0.00021 -0.00571 -0.00250 3.12532 + D1 0.02308 0.00411 -0.00114 0.02875 0.01041 0.03349 + D2 3.04748 0.00437 -0.00073 0.04083 0.01554 3.06302 + D3 -0.04026 0.00457 -0.00251 0.03548 0.01185 -0.02841 + D4 3.11158 0.00306 -0.00297 0.00744 0.00002 3.11160 + D5 -3.06148 0.00361 -0.00166 0.03299 0.01153 -3.04995 + D6 0.09037 0.00210 -0.00212 0.00496 -0.00030 0.09006 + D7 -0.83305 -0.00115 -0.00091 -0.01357 -0.00627 -0.83933 + D8 2.31803 -0.00093 -0.00234 -0.03002 -0.01429 2.30374 + D9 2.16324 0.00515 -0.00098 0.00253 -0.00003 2.16321 + D10 -0.96886 0.00538 -0.00241 -0.01392 -0.00804 -0.97691 + D11 -1.17996 0.00242 0.00041 0.02512 0.01041 -1.16955 + D12 1.95280 0.00173 0.00125 0.03910 0.01683 1.96963 + D13 1.97650 0.00075 -0.00041 -0.01587 -0.00670 1.96980 + D14 -1.17393 0.00006 0.00043 -0.00190 -0.00027 -1.17421 + D15 -3.13311 -0.00003 -0.00057 -0.00742 -0.00353 -3.13663 + D16 0.01345 0.00006 -0.00081 -0.00984 -0.00474 0.00872 + D17 -0.00071 -0.00030 0.00083 0.00854 0.00424 0.00353 + D18 -3.13733 -0.00021 0.00059 0.00612 0.00303 -3.13430 + D19 3.12443 0.00013 0.00076 0.01060 0.00501 3.12944 + D20 -0.00381 -0.00002 0.00026 0.00255 0.00129 -0.00252 + D21 -0.00759 0.00035 -0.00068 -0.00598 -0.00307 -0.01066 + D22 -3.13583 0.00020 -0.00118 -0.01402 -0.00679 3.14056 + D23 0.00991 0.00003 -0.00042 -0.00539 -0.00258 0.00733 + D24 -3.13685 0.00003 -0.00032 -0.00370 -0.00180 -3.13865 + D25 -3.13674 -0.00006 -0.00018 -0.00294 -0.00135 -3.13809 + D26 -0.00031 -0.00007 -0.00008 -0.00125 -0.00057 -0.00088 + D27 0.00674 -0.00012 0.00013 0.00029 0.00025 0.00699 + D28 -3.13615 -0.00016 0.00000 -0.00132 -0.00053 -3.13669 + D29 3.13495 0.00002 0.00063 0.00836 0.00398 3.13893 + D30 -0.00795 -0.00003 0.00050 0.00676 0.00320 -0.00474 + D31 -0.01079 0.00020 -0.00013 -0.00038 -0.00028 -0.01107 + D32 3.13387 0.00002 0.00012 0.00186 0.00086 3.13473 + D33 3.13599 0.00020 -0.00023 -0.00207 -0.00106 3.13493 + D34 -0.00253 0.00002 0.00002 0.00016 0.00008 -0.00245 + D35 0.00248 -0.00016 0.00028 0.00293 0.00145 0.00393 + D36 3.14101 0.00002 0.00003 0.00070 0.00031 3.14131 + D37 -3.13780 -0.00011 0.00042 0.00455 0.00224 -3.13557 + D38 0.00072 0.00007 0.00017 0.00231 0.00109 0.00181 + D39 3.12588 -0.00041 0.00021 0.00938 0.00396 3.12984 + D40 -0.00280 -0.00048 0.00030 0.00744 0.00327 0.00047 + D41 -0.00699 0.00026 -0.00062 -0.00441 -0.00239 -0.00938 + D42 -3.13567 0.00019 -0.00054 -0.00635 -0.00308 -3.13875 + D43 -3.11695 0.00013 -0.00026 -0.01219 -0.00514 -3.12209 + D44 0.01825 0.00021 -0.00046 -0.01152 -0.00508 0.01317 + D45 0.01594 -0.00056 0.00056 0.00155 0.00118 0.01712 + D46 -3.13205 -0.00048 0.00036 0.00222 0.00125 -3.13080 + D47 -0.00756 0.00024 0.00035 0.00469 0.00223 -0.00533 + D48 -3.13960 -0.00007 0.00017 0.00071 0.00045 -3.13915 + D49 3.12099 0.00031 0.00027 0.00666 0.00292 3.12392 + D50 -0.01106 0.00000 0.00009 0.00267 0.00115 -0.00990 + D51 -0.01036 0.00037 -0.00023 0.00108 0.00020 -0.01016 + D52 3.13556 0.00016 -0.00021 -0.00027 -0.00032 3.13525 + D53 3.13772 0.00029 -0.00003 0.00040 0.00013 3.13784 + D54 0.00045 0.00007 -0.00001 -0.00096 -0.00039 0.00006 + D55 0.01325 -0.00043 -0.00001 -0.00202 -0.00082 0.01243 + D56 -3.13415 -0.00017 -0.00010 -0.00197 -0.00088 -3.13504 + D57 -3.13795 -0.00012 0.00017 0.00198 0.00096 -3.13698 + D58 -0.00216 0.00014 0.00009 0.00204 0.00090 -0.00126 + D59 -0.00430 0.00013 -0.00005 -0.00086 -0.00039 -0.00469 + D60 -3.14009 -0.00014 0.00004 -0.00091 -0.00033 -3.14042 + D61 3.13294 0.00034 -0.00007 0.00050 0.00013 3.13308 + D62 -0.00284 0.00008 0.00002 0.00045 0.00019 -0.00265 + Item Value Threshold Converged? + Maximum Force 0.138697 0.000450 NO + RMS Force 0.019861 0.000300 NO + Maximum Displacement 0.406210 0.001800 NO + RMS Displacement 0.107183 0.001200 NO + Predicted change in Energy=-2.161039D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.361175 2.420977 -0.218074 + 2 6 0 -0.854531 1.223056 -0.203958 + 3 6 0 0.731584 1.401682 0.070741 + 4 8 0 -0.403522 3.313317 -0.048425 + 5 6 0 0.785921 2.721224 0.119557 + 6 1 0 1.551770 3.430007 0.270986 + 7 6 0 -1.653761 -0.007589 -0.270991 + 8 6 0 -2.762984 -0.127740 0.580025 + 9 6 0 -1.346514 -1.057750 -1.148381 + 10 6 0 -3.548786 -1.279428 0.557296 + 11 1 0 -2.999960 0.690599 1.251807 + 12 6 0 -2.129236 -2.210242 -1.161855 + 13 1 0 -0.493766 -0.974692 -1.809523 + 14 6 0 -3.229722 -2.326419 -0.309256 + 15 1 0 -4.406034 -1.360030 1.218223 + 16 1 0 -1.879326 -3.018391 -1.841808 + 17 1 0 -3.836989 -3.225994 -0.323225 + 18 6 0 1.697592 0.290958 0.203396 + 19 6 0 1.626723 -0.584969 1.295738 + 20 6 0 2.696230 0.096466 -0.762960 + 21 6 0 2.529901 -1.640063 1.411566 + 22 1 0 0.854553 -0.440099 2.044085 + 23 6 0 3.593529 -0.966193 -0.649424 + 24 1 0 2.758099 0.780413 -1.603867 + 25 6 0 3.510902 -1.839222 0.437061 + 26 1 0 2.462247 -2.312075 2.261242 + 27 1 0 4.357970 -1.109256 -1.406974 + 28 1 0 4.208891 -2.665410 0.527029 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.300731 0.000000 + 3 C 2.345638 1.619608 0.000000 + 4 O 1.319906 2.144012 2.226436 0.000000 + 5 C 2.194121 2.245051 1.321563 1.339241 0.000000 + 6 H 3.121309 3.299468 2.197022 1.984642 1.054433 + 7 C 2.446700 1.468928 2.791541 3.555426 3.681169 + 8 C 3.016287 2.466064 3.848442 4.219346 4.574206 + 9 C 3.601003 2.517153 3.442899 4.604928 4.520574 + 10 C 4.368047 3.755122 5.074116 5.599365 5.914941 + 11 H 2.800067 2.646815 3.978063 3.912895 4.442784 + 12 C 4.788406 3.785495 4.769652 5.893006 5.870223 + 13 H 3.849113 2.745557 3.268642 4.636445 4.361048 + 14 C 5.102700 4.272165 5.452988 6.313641 6.464362 + 15 H 5.062621 4.616071 5.944653 6.282092 6.694782 + 16 H 5.700151 4.660755 5.478297 6.744238 6.625231 + 17 H 6.166765 5.357548 6.514787 7.390994 7.545645 + 18 C 3.751089 2.747376 1.477997 3.689545 2.596992 + 19 C 4.500541 3.416822 2.499735 4.596227 3.608499 + 20 C 4.707736 3.766908 2.501694 4.524063 3.364145 + 21 C 5.855616 4.718236 3.779413 5.939067 4.871507 + 22 H 4.267618 3.277309 2.702104 4.477665 3.701687 + 23 C 6.017314 4.977599 3.783675 5.886580 4.697983 + 24 H 4.645459 3.899586 2.701304 4.339452 3.259819 + 25 C 6.505047 5.370798 4.285120 6.488996 5.322030 + 26 H 6.570186 5.438325 4.646018 6.722516 5.721100 + 27 H 6.825295 5.835846 4.651787 6.639022 5.455493 + 28 H 7.579719 6.425944 5.370390 7.573023 6.395200 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.731410 0.000000 + 8 C 5.600908 1.403225 0.000000 + 9 C 5.527623 1.402516 2.420474 0.000000 + 10 C 6.948124 2.427911 1.394413 2.794366 0.000000 + 11 H 5.402279 2.149101 1.084955 3.398752 2.159760 + 12 C 6.885873 2.423096 2.787938 1.393224 2.415993 + 13 H 5.283380 2.155912 3.402443 1.082214 3.876577 + 14 C 7.505717 2.803941 2.417200 2.420769 1.396032 + 15 H 7.703061 3.409085 2.150686 3.879801 1.085447 + 16 H 7.603825 3.403421 3.873240 2.146822 3.400999 + 17 H 8.584530 3.889388 3.401253 3.403620 2.155806 + 18 C 3.143161 3.397903 4.495987 3.593452 5.487790 + 19 C 4.144366 3.680977 4.471111 3.877806 5.273848 + 20 C 3.673054 4.378959 5.626446 4.221912 6.529655 + 21 C 5.288031 4.795727 5.567155 4.681775 6.149006 + 22 H 4.313666 3.440681 3.915050 3.926580 4.722755 + 23 C 4.933813 5.347540 6.528385 4.966021 7.250307 + 24 H 3.462752 4.675683 6.006370 4.520415 6.977849 + 25 C 5.624105 5.525393 6.504711 5.169025 7.082869 + 26 H 6.145047 5.353913 5.907694 5.263604 6.332639 + 27 H 5.594213 6.216514 7.457850 5.710575 8.148872 + 28 H 6.654319 6.486257 7.419543 6.021137 7.880572 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.872829 0.000000 + 13 H 4.292545 2.149610 0.000000 + 14 C 3.404719 1.396958 3.400503 0.000000 + 15 H 2.486615 3.401682 4.962013 2.156574 0.000000 + 16 H 4.958113 1.085309 2.469317 2.156643 4.300954 + 17 H 4.303608 2.156727 4.295880 1.085451 2.486301 + 18 C 4.829687 4.771218 3.233537 5.602847 6.403896 + 19 C 4.799501 4.773731 3.780345 5.403121 6.082836 + 20 C 6.071150 5.363314 3.524024 6.418187 7.515891 + 21 C 6.003072 5.353051 4.467739 6.050253 6.944278 + 22 H 4.094320 4.723818 4.117530 5.077177 5.403897 + 23 C 7.059302 5.878799 4.248750 6.965822 8.224124 + 24 H 6.427922 5.746776 3.700988 6.868946 7.991902 + 25 C 7.032435 5.874125 4.672464 6.799291 7.969801 + 26 H 6.314326 5.727973 5.205548 6.245492 7.011958 + 27 H 8.027935 6.584535 4.870267 7.762702 9.152176 + 28 H 7.984712 6.575055 5.516610 7.493146 8.740635 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.486290 0.000000 + 18 C 5.284789 6.578592 0.000000 + 19 C 5.296992 6.280781 1.401957 0.000000 + 20 C 5.639323 7.342687 1.403192 2.417941 0.000000 + 21 C 5.650267 6.786897 2.425130 1.393689 2.787788 + 22 H 5.405725 5.947768 2.152509 1.085015 3.399879 + 23 C 5.965353 7.773397 2.429467 2.792367 1.395450 + 24 H 5.999437 7.822182 2.151846 3.398822 1.085696 + 25 C 5.969778 7.516161 2.807198 2.420869 2.418808 + 26 H 6.015244 6.869868 3.405174 2.147834 3.873193 + 27 H 6.537411 8.533021 3.410499 3.878046 2.151721 + 28 H 6.542352 8.110078 3.892489 3.403929 3.402966 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.155640 0.000000 + 23 C 2.415178 3.877339 0.000000 + 24 H 3.873451 4.291934 2.158597 0.000000 + 25 C 1.397029 3.405329 1.396230 3.405084 0.000000 + 26 H 1.085416 2.477122 3.400467 4.958839 2.156596 + 27 H 3.401142 4.963015 1.085689 2.483789 2.156581 + 28 H 2.157023 4.301750 2.156398 4.303396 1.085296 + 26 27 28 + 26 H 0.000000 + 27 H 4.300739 0.000000 + 28 H 2.486585 2.486807 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.253070 2.521461 -0.135956 + 2 6 0 -0.802335 1.301427 -0.151944 + 3 6 0 0.802905 1.405548 0.036446 + 4 8 0 -0.247393 3.367959 -0.016771 + 5 6 0 0.920761 2.720949 0.085015 + 6 1 0 1.725646 3.393004 0.196054 + 7 6 0 -1.660068 0.109216 -0.177996 + 8 6 0 -2.725866 0.036348 0.731841 + 9 6 0 -1.449746 -0.949918 -1.073011 + 10 6 0 -3.564151 -1.077813 0.749464 + 11 1 0 -2.887966 0.861621 1.417242 + 12 6 0 -2.284494 -2.065067 -1.046317 + 13 1 0 -0.631186 -0.903167 -1.779383 + 14 6 0 -3.341307 -2.134376 -0.135365 + 15 1 0 -4.387097 -1.121902 1.455871 + 16 1 0 -2.109465 -2.880720 -1.740558 + 17 1 0 -3.989380 -3.004956 -0.118177 + 18 6 0 1.722297 0.250916 0.114018 + 19 6 0 1.670359 -0.625852 1.206750 + 20 6 0 2.656988 0.015104 -0.905636 + 21 6 0 2.528739 -1.721943 1.271055 + 22 1 0 0.947441 -0.449031 1.996295 + 23 6 0 3.509031 -1.088263 -0.843317 + 24 1 0 2.704710 0.699351 -1.747221 + 25 6 0 3.445181 -1.961568 0.244213 + 26 1 0 2.476273 -2.394043 2.121735 + 27 1 0 4.223824 -1.262879 -1.641627 + 28 1 0 4.108075 -2.819430 0.294339 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6275426 0.3919531 0.2731601 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1066.7205258888 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1066.7054649039 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.641440895 A.U. after 13 cycles + Convg = 0.5556D-08 -V/T = 2.0067 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1829136448D+00 E2= -0.1031381236D+00 + alpha-beta T2 = 0.9253954991D+00 E2= -0.5417681477D+00 + beta-beta T2 = 0.1829136448D+00 E2= -0.1031381236D+00 + E2(B2PLYPD) = -0.7480443948D+00 E(B2PLYPD) = -0.70738948528972D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.55D-03 Max=4.27D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=6.72D-04 Max=2.06D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=3.84D-04 Max=1.30D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.26D-04 Max=8.97D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.16D-04 Max=3.36D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=4.76D-05 Max=1.11D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=1.89D-05 Max=4.92D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=8.06D-06 Max=1.58D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=2.53D-06 Max=8.43D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-06 Max=6.40D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=6.04D-07 Max=2.18D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=3.56D-07 Max=1.27D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.04D-07 Max=1.74D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=3.78D-08 Max=7.89D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=2.03D-08 Max=4.38D-07 + LinEq1: Iter= 15 NonCon= 1 RMS=8.46D-09 Max=1.96D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=3.32D-09 Max=8.78D-08 + LinEq1: Iter= 17 NonCon= 1 RMS=1.35D-09 Max=3.41D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=4.91D-10 Max=1.76D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=2.79D-10 Max=1.08D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=1.10D-10 Max=2.76D-09 + LinEq1: Iter= 21 NonCon= 0 RMS=4.31D-11 Max=9.82D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 21 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.047215373 -0.028746019 -0.010294662 + 2 6 0.070905533 0.004267688 0.016262298 + 3 6 -0.067730893 -0.049530490 -0.015259193 + 4 8 0.014084132 0.039119710 0.004328639 + 5 6 0.012141229 0.013689804 0.000882297 + 6 1 0.018847403 0.009194314 0.003708760 + 7 6 -0.001793814 0.001657042 0.001147554 + 8 6 -0.001567876 0.000160887 0.000028641 + 9 6 0.002741740 0.001581633 0.002675715 + 10 6 0.000140700 0.000474202 0.000173930 + 11 1 -0.000000496 -0.000124005 -0.000139800 + 12 6 -0.000338345 -0.000945794 -0.000117301 + 13 1 0.002045249 0.000813018 -0.000966676 + 14 6 -0.000119373 -0.000022260 -0.000630410 + 15 1 0.000104632 -0.000047744 0.000079324 + 16 1 -0.000145791 -0.000055369 -0.000030503 + 17 1 0.000100130 -0.000037174 -0.000057475 + 18 6 0.000586473 0.008999691 -0.001267395 + 19 6 -0.002488042 -0.000551122 -0.000741059 + 20 6 -0.000374932 0.000531809 -0.000215271 + 21 6 -0.000338035 -0.001332716 -0.000055512 + 22 1 -0.000025329 0.000275268 0.000245487 + 23 6 0.000463349 0.000466540 0.000064007 + 24 1 -0.000142316 -0.000374153 -0.000241268 + 25 6 0.000137626 0.000659165 0.000364449 + 26 1 0.000153759 -0.000062533 0.000005304 + 27 1 -0.000143127 -0.000020944 0.000038619 + 28 1 -0.000028216 -0.000040446 0.000011503 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.070905533 RMS 0.014804413 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.063043334 RMS 0.008375833 + Search for a local minimum. + Step number 6 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 3 4 5 6 + DE= -1.69D-02 DEPred=-2.16D-02 R= 7.83D-01 + SS= 1.41D+00 RLast= 2.03D-01 DXNew= 7.1352D-01 6.0860D-01 + Trust test= 7.83D-01 RLast= 2.03D-01 DXMaxT set to 6.09D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00244 0.00568 0.01056 0.01449 0.01471 + Eigenvalues --- 0.01566 0.01860 0.01908 0.02034 0.02048 + Eigenvalues --- 0.02089 0.02090 0.02108 0.02110 0.02123 + Eigenvalues --- 0.02128 0.02130 0.02135 0.02140 0.02141 + Eigenvalues --- 0.02146 0.02156 0.02156 0.02160 0.03988 + Eigenvalues --- 0.04248 0.10517 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16005 0.21995 0.21999 0.22000 + Eigenvalues --- 0.22000 0.22797 0.23484 0.23488 0.24981 + Eigenvalues --- 0.24994 0.25510 0.28408 0.35323 0.35350 + Eigenvalues --- 0.35355 0.35358 0.35358 0.35388 0.35393 + Eigenvalues --- 0.35406 0.35437 0.35543 0.38197 0.38847 + Eigenvalues --- 0.41279 0.41505 0.41836 0.41846 0.44916 + Eigenvalues --- 0.45264 0.45478 0.45572 0.45848 0.46231 + Eigenvalues --- 0.46373 0.46676 0.46840 0.62339 0.77262 + Eigenvalues --- 0.80740 0.95614 3.093791000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-3.57870000D-02 EMin= 2.44344148D-03 + Quartic linear search produced a step of 0.47718. + Iteration 1 RMS(Cart)= 0.01264816 RMS(Int)= 0.04044279 + Iteration 2 RMS(Cart)= 0.00178190 RMS(Int)= 0.03987435 + Iteration 3 RMS(Cart)= 0.00169066 RMS(Int)= 0.03932885 + Iteration 4 RMS(Cart)= 0.00160444 RMS(Int)= 0.03880544 + Iteration 5 RMS(Cart)= 0.00151877 RMS(Int)= 0.05336782 + SLEqS1 Cycle: 2 Max:0.285261 RMS:0.644618E-01 Conv:0.257473 + New curvilinear step failed, DQL= 3.13D+00 SP=-9.64D-01. + Iteration 1 RMS(Cart)= 0.01148848 RMS(Int)= 0.03670188 + Iteration 2 RMS(Cart)= 0.00135051 RMS(Int)= 0.03625588 + Iteration 3 RMS(Cart)= 0.00129294 RMS(Int)= 0.03582449 + Iteration 4 RMS(Cart)= 0.00123714 RMS(Int)= 0.03540783 + Iteration 5 RMS(Cart)= 0.00117585 RMS(Int)= 0.27020897 + New curvilinear step failed, DQL= 3.15D+00 SP=-3.64D-01. + Iteration 1 RMS(Cart)= 0.01033842 RMS(Int)= 0.03297525 + Iteration 2 RMS(Cart)= 0.00098683 RMS(Int)= 0.03263603 + Iteration 3 RMS(Cart)= 0.00095278 RMS(Int)= 0.03230559 + Iteration 4 RMS(Cart)= 0.00091868 RMS(Int)= 0.03198712 + Iteration 5 RMS(Cart)= 0.00083901 RMS(Int)= 0.26956931 + New curvilinear step failed, DQL= 3.15D+00 SP=-3.98D-01. + Iteration 1 RMS(Cart)= 0.00920158 RMS(Int)= 0.02926951 + Iteration 2 RMS(Cart)= 0.00067503 RMS(Int)= 0.02902635 + Iteration 3 RMS(Cart)= 0.00065729 RMS(Int)= 0.02878792 + Iteration 4 RMS(Cart)= 0.00063862 RMS(Int)= 0.26923564 + New curvilinear step failed, DQL= 3.14D+00 SP=-4.31D-01. + Iteration 1 RMS(Cart)= 0.00808353 RMS(Int)= 0.02559972 + Iteration 2 RMS(Cart)= 0.00036295 RMS(Int)= 0.02546905 + Iteration 3 RMS(Cart)= 0.00035586 RMS(Int)= 0.02534096 + Iteration 4 RMS(Cart)= 0.00034882 RMS(Int)= 0.26855519 + New curvilinear step failed, DQL= 3.14D+00 SP=-4.83D-01. + Iteration 1 RMS(Cart)= 0.00738547 RMS(Int)= 0.02205894 + Iteration 2 RMS(Cart)= 0.00023652 RMS(Int)= 0.02198041 + Iteration 3 RMS(Cart)= 0.00023319 RMS(Int)= 0.02190299 + Iteration 4 RMS(Cart)= 0.00022992 RMS(Int)= 0.02182666 + Iteration 5 RMS(Cart)= 0.00022667 RMS(Int)= 0.02175153 + Iteration 6 RMS(Cart)= 0.00022270 RMS(Int)= 0.26847546 + New curvilinear step failed, DQL= 3.14D+00 SP=-5.57D-01. + Iteration 1 RMS(Cart)= 0.00686992 RMS(Int)= 0.01862145 + Iteration 2 RMS(Cart)= 0.00017836 RMS(Int)= 0.01856770 + Iteration 3 RMS(Cart)= 0.00017642 RMS(Int)= 0.01851452 + Iteration 4 RMS(Cart)= 0.00017452 RMS(Int)= 0.01846193 + Iteration 5 RMS(Cart)= 0.00017263 RMS(Int)= 0.01840989 + Iteration 6 RMS(Cart)= 0.00017077 RMS(Int)= 0.01835843 + Iteration 7 RMS(Cart)= 0.00016889 RMS(Int)= 0.01830754 + Iteration 8 RMS(Cart)= 0.00016694 RMS(Int)= 0.26858093 + New curvilinear step failed, DQL= 3.14D+00 SP=-6.37D-01. + Iteration 1 RMS(Cart)= 0.00637707 RMS(Int)= 0.01529271 + Iteration 2 RMS(Cart)= 0.00011611 RMS(Int)= 0.01526175 + Iteration 3 RMS(Cart)= 0.00011524 RMS(Int)= 0.01523101 + Iteration 4 RMS(Cart)= 0.00011439 RMS(Int)= 0.01520051 + Iteration 5 RMS(Cart)= 0.00011354 RMS(Int)= 0.01517023 + Iteration 6 RMS(Cart)= 0.00011270 RMS(Int)= 0.01514017 + Iteration 7 RMS(Cart)= 0.00011187 RMS(Int)= 0.01511033 + Iteration 8 RMS(Cart)= 0.00011105 RMS(Int)= 0.01508071 + Iteration 9 RMS(Cart)= 0.00011023 RMS(Int)= 0.01505132 + Iteration 10 RMS(Cart)= 0.00010941 RMS(Int)= 0.01502213 + Iteration 11 RMS(Cart)= 0.00010860 RMS(Int)= 0.01499317 + Iteration 12 RMS(Cart)= 0.00010778 RMS(Int)= 0.01496442 + Iteration 13 RMS(Cart)= 0.00010694 RMS(Int)= 0.01493592 + Iteration 14 RMS(Cart)= 0.00010593 RMS(Int)= 0.26857329 + New curvilinear step failed, DQL= 3.14D+00 SP=-7.22D-01. + Iteration 1 RMS(Cart)= 0.00591259 RMS(Int)= 0.01215369 + Iteration 2 RMS(Cart)= 0.00006554 RMS(Int)= 0.01213871 + Iteration 3 RMS(Cart)= 0.00006524 RMS(Int)= 0.01212379 + Iteration 4 RMS(Cart)= 0.00006494 RMS(Int)= 0.01210895 + Iteration 5 RMS(Cart)= 0.00006464 RMS(Int)= 0.01209417 + Iteration 6 RMS(Cart)= 0.00006434 RMS(Int)= 0.01207946 + Iteration 7 RMS(Cart)= 0.00006405 RMS(Int)= 0.01206482 + Iteration 8 RMS(Cart)= 0.00006376 RMS(Int)= 0.01205025 + Iteration 9 RMS(Cart)= 0.00006347 RMS(Int)= 0.01203574 + Iteration 10 RMS(Cart)= 0.00006318 RMS(Int)= 0.01202129 + Iteration 11 RMS(Cart)= 0.00006290 RMS(Int)= 0.01200691 + Iteration 12 RMS(Cart)= 0.00006261 RMS(Int)= 0.01199260 + Iteration 13 RMS(Cart)= 0.00006233 RMS(Int)= 0.01197835 + Iteration 14 RMS(Cart)= 0.00006205 RMS(Int)= 0.01196416 + Iteration 15 RMS(Cart)= 0.00006177 RMS(Int)= 0.01195004 + Iteration 16 RMS(Cart)= 0.00006149 RMS(Int)= 0.01193598 + Iteration 17 RMS(Cart)= 0.00006122 RMS(Int)= 0.01192198 + Iteration 18 RMS(Cart)= 0.00006094 RMS(Int)= 0.01190805 + Iteration 19 RMS(Cart)= 0.00006067 RMS(Int)= 0.01189418 + Iteration 20 RMS(Cart)= 0.00006040 RMS(Int)= 0.01188037 + Iteration 21 RMS(Cart)= 0.00006013 RMS(Int)= 0.01186662 + Iteration 22 RMS(Cart)= 0.00005986 RMS(Int)= 0.01185294 + Iteration 23 RMS(Cart)= 0.00005958 RMS(Int)= 0.01183931 + Iteration 24 RMS(Cart)= 0.00005931 RMS(Int)= 0.01182575 + Iteration 25 RMS(Cart)= 0.00005903 RMS(Int)= 0.01181226 + Iteration 26 RMS(Cart)= 0.00005874 RMS(Int)= 0.01179884 + Iteration 27 RMS(Cart)= 0.00005837 RMS(Int)= 0.26853897 + Iteration 28 RMS(Cart)= 0.00262423 RMS(Int)= 0.01118254 + Iteration 29 RMS(Cart)= 0.00004633 RMS(Int)= 0.01117198 + Iteration 30 RMS(Cart)= 0.00004616 RMS(Int)= 0.01116146 + Iteration 31 RMS(Cart)= 0.00004599 RMS(Int)= 0.01115097 + Iteration 32 RMS(Cart)= 0.00004582 RMS(Int)= 0.01114053 + Iteration 33 RMS(Cart)= 0.00004565 RMS(Int)= 0.01113012 + Iteration 34 RMS(Cart)= 0.00004549 RMS(Int)= 0.01111975 + Iteration 35 RMS(Cart)= 0.00004532 RMS(Int)= 0.01110941 + Iteration 36 RMS(Cart)= 0.00004516 RMS(Int)= 0.01109912 + Iteration 37 RMS(Cart)= 0.00004499 RMS(Int)= 0.01108886 + Iteration 38 RMS(Cart)= 0.00004483 RMS(Int)= 0.01107864 + Iteration 39 RMS(Cart)= 0.00004467 RMS(Int)= 0.01106845 + Iteration 40 RMS(Cart)= 0.00004451 RMS(Int)= 0.01105830 + Iteration 41 RMS(Cart)= 0.00004435 RMS(Int)= 0.01104819 + Iteration 42 RMS(Cart)= 0.00004419 RMS(Int)= 0.01103812 + Iteration 43 RMS(Cart)= 0.00004403 RMS(Int)= 0.01102807 + Iteration 44 RMS(Cart)= 0.00004388 RMS(Int)= 0.01101807 + Iteration 45 RMS(Cart)= 0.00004372 RMS(Int)= 0.01100810 + Iteration 46 RMS(Cart)= 0.00004356 RMS(Int)= 0.01099817 + Iteration 47 RMS(Cart)= 0.00004341 RMS(Int)= 0.01098827 + Iteration 48 RMS(Cart)= 0.00004326 RMS(Int)= 0.01097840 + Iteration 49 RMS(Cart)= 0.00004311 RMS(Int)= 0.01096858 + Iteration 50 RMS(Cart)= 0.00004295 RMS(Int)= 0.01095878 + Iteration 51 RMS(Cart)= 0.00004280 RMS(Int)= 0.01094902 + Iteration 52 RMS(Cart)= 0.00004265 RMS(Int)= 0.01093929 + Iteration 53 RMS(Cart)= 0.00004250 RMS(Int)= 0.01092960 + Iteration 54 RMS(Cart)= 0.00004236 RMS(Int)= 0.01091994 + Iteration 55 RMS(Cart)= 0.00004221 RMS(Int)= 0.01091032 + Iteration 56 RMS(Cart)= 0.00004206 RMS(Int)= 0.01090073 + Iteration 57 RMS(Cart)= 0.00004192 RMS(Int)= 0.01089117 + Iteration 58 RMS(Cart)= 0.00004177 RMS(Int)= 0.01088164 + Iteration 59 RMS(Cart)= 0.00004163 RMS(Int)= 0.01087215 + Iteration 60 RMS(Cart)= 0.00004148 RMS(Int)= 0.01086269 + Iteration 61 RMS(Cart)= 0.00004134 RMS(Int)= 0.01085326 + Iteration 62 RMS(Cart)= 0.00004120 RMS(Int)= 0.01084387 + Iteration 63 RMS(Cart)= 0.00004106 RMS(Int)= 0.01083450 + Iteration 64 RMS(Cart)= 0.00004092 RMS(Int)= 0.01082517 + Iteration 65 RMS(Cart)= 0.00004078 RMS(Int)= 0.01081587 + Iteration 66 RMS(Cart)= 0.00004064 RMS(Int)= 0.01080660 + Iteration 67 RMS(Cart)= 0.00004050 RMS(Int)= 0.01079737 + Iteration 68 RMS(Cart)= 0.00004036 RMS(Int)= 0.01078816 + Iteration 69 RMS(Cart)= 0.00004023 RMS(Int)= 0.01077899 + Iteration 70 RMS(Cart)= 0.00004009 RMS(Int)= 0.01076984 + Iteration 71 RMS(Cart)= 0.00003996 RMS(Int)= 0.01076073 + Iteration 72 RMS(Cart)= 0.00003982 RMS(Int)= 0.01075165 + Iteration 73 RMS(Cart)= 0.00003969 RMS(Int)= 0.01074260 + Iteration 74 RMS(Cart)= 0.00003955 RMS(Int)= 0.01073358 + Iteration 75 RMS(Cart)= 0.00003942 RMS(Int)= 0.01072459 + Iteration 76 RMS(Cart)= 0.00003929 RMS(Int)= 0.01071563 + Iteration 77 RMS(Cart)= 0.00003916 RMS(Int)= 0.01070669 + Iteration 78 RMS(Cart)= 0.00003903 RMS(Int)= 0.01069779 + Iteration 79 RMS(Cart)= 0.00003890 RMS(Int)= 0.01068892 + Iteration 80 RMS(Cart)= 0.00003877 RMS(Int)= 0.01068008 + Iteration 81 RMS(Cart)= 0.00003864 RMS(Int)= 0.01067127 + Iteration 82 RMS(Cart)= 0.00003851 RMS(Int)= 0.01066248 + Iteration 83 RMS(Cart)= 0.00003838 RMS(Int)= 0.01065373 + Iteration 84 RMS(Cart)= 0.00003826 RMS(Int)= 0.01064501 + Iteration 85 RMS(Cart)= 0.00003813 RMS(Int)= 0.01063631 + Iteration 86 RMS(Cart)= 0.00003800 RMS(Int)= 0.01062764 + Iteration 87 RMS(Cart)= 0.00003788 RMS(Int)= 0.01061900 + Iteration 88 RMS(Cart)= 0.00003775 RMS(Int)= 0.01061039 + Iteration 89 RMS(Cart)= 0.00003762 RMS(Int)= 0.01060181 + Iteration 90 RMS(Cart)= 0.00003750 RMS(Int)= 0.01059326 + Iteration 91 RMS(Cart)= 0.00003737 RMS(Int)= 0.01058473 + Iteration 92 RMS(Cart)= 0.00003725 RMS(Int)= 0.01057624 + Iteration 93 RMS(Cart)= 0.00003712 RMS(Int)= 0.01056777 + Iteration 94 RMS(Cart)= 0.00003699 RMS(Int)= 0.01055934 + Iteration 95 RMS(Cart)= 0.00003686 RMS(Int)= 0.01055093 + Iteration 96 RMS(Cart)= 0.00003674 RMS(Int)= 0.01054256 + Iteration 97 RMS(Cart)= 0.00003644 RMS(Int)= 0.26850261 + Iteration 98 RMS(Cart)= 0.00226209 RMS(Int)= 0.01003902 + Iteration 99 RMS(Cart)= 0.00002929 RMS(Int)= 0.01003235 + Iteration100 RMS(Cart)= 0.00002921 RMS(Int)= 0.01002569 + New curvilinear step not converged. + Iteration 1 RMS(Cart)= 0.00548370 RMS(Int)= 0.00939303 + Iteration 2 RMS(Cart)= 0.00003117 RMS(Int)= 0.00938709 + Iteration 3 RMS(Cart)= 0.00003109 RMS(Int)= 0.00938117 + Iteration 4 RMS(Cart)= 0.00003102 RMS(Int)= 0.00937526 + Iteration 5 RMS(Cart)= 0.00003094 RMS(Int)= 0.00936937 + Iteration 6 RMS(Cart)= 0.00003086 RMS(Int)= 0.00936349 + Iteration 7 RMS(Cart)= 0.00003078 RMS(Int)= 0.00935763 + Iteration 8 RMS(Cart)= 0.00003070 RMS(Int)= 0.00935178 + Iteration 9 RMS(Cart)= 0.00003063 RMS(Int)= 0.00934595 + Iteration 10 RMS(Cart)= 0.00003055 RMS(Int)= 0.00934013 + Iteration 11 RMS(Cart)= 0.00003047 RMS(Int)= 0.00933433 + Iteration 12 RMS(Cart)= 0.00003040 RMS(Int)= 0.00932854 + Iteration 13 RMS(Cart)= 0.00003032 RMS(Int)= 0.00932276 + Iteration 14 RMS(Cart)= 0.00003025 RMS(Int)= 0.00931700 + Iteration 15 RMS(Cart)= 0.00003017 RMS(Int)= 0.00931125 + Iteration 16 RMS(Cart)= 0.00003010 RMS(Int)= 0.00930552 + Iteration 17 RMS(Cart)= 0.00003002 RMS(Int)= 0.00929980 + Iteration 18 RMS(Cart)= 0.00002995 RMS(Int)= 0.00929410 + Iteration 19 RMS(Cart)= 0.00002987 RMS(Int)= 0.00928841 + Iteration 20 RMS(Cart)= 0.00002980 RMS(Int)= 0.00928273 + Iteration 21 RMS(Cart)= 0.00002973 RMS(Int)= 0.00927707 + Iteration 22 RMS(Cart)= 0.00002965 RMS(Int)= 0.00927142 + Iteration 23 RMS(Cart)= 0.00002958 RMS(Int)= 0.00926579 + Iteration 24 RMS(Cart)= 0.00002951 RMS(Int)= 0.00926017 + Iteration 25 RMS(Cart)= 0.00002944 RMS(Int)= 0.00925456 + Iteration 26 RMS(Cart)= 0.00002936 RMS(Int)= 0.00924897 + Iteration 27 RMS(Cart)= 0.00002929 RMS(Int)= 0.00924339 + Iteration 28 RMS(Cart)= 0.00002922 RMS(Int)= 0.00923783 + Iteration 29 RMS(Cart)= 0.00002915 RMS(Int)= 0.00923227 + Iteration 30 RMS(Cart)= 0.00002908 RMS(Int)= 0.00922673 + Iteration 31 RMS(Cart)= 0.00002901 RMS(Int)= 0.00922121 + Iteration 32 RMS(Cart)= 0.00002894 RMS(Int)= 0.00921570 + Iteration 33 RMS(Cart)= 0.00002887 RMS(Int)= 0.00921020 + Iteration 34 RMS(Cart)= 0.00002880 RMS(Int)= 0.00920471 + Iteration 35 RMS(Cart)= 0.00002873 RMS(Int)= 0.00919924 + Iteration 36 RMS(Cart)= 0.00002866 RMS(Int)= 0.00919378 + Iteration 37 RMS(Cart)= 0.00002859 RMS(Int)= 0.00918834 + Iteration 38 RMS(Cart)= 0.00002852 RMS(Int)= 0.00918291 + Iteration 39 RMS(Cart)= 0.00002845 RMS(Int)= 0.00917749 + Iteration 40 RMS(Cart)= 0.00002838 RMS(Int)= 0.00917208 + Iteration 41 RMS(Cart)= 0.00002831 RMS(Int)= 0.00916669 + Iteration 42 RMS(Cart)= 0.00002824 RMS(Int)= 0.00916131 + Iteration 43 RMS(Cart)= 0.00002818 RMS(Int)= 0.00915594 + Iteration 44 RMS(Cart)= 0.00002811 RMS(Int)= 0.00915059 + Iteration 45 RMS(Cart)= 0.00002804 RMS(Int)= 0.00914525 + Iteration 46 RMS(Cart)= 0.00002797 RMS(Int)= 0.00913992 + Iteration 47 RMS(Cart)= 0.00002791 RMS(Int)= 0.00913460 + Iteration 48 RMS(Cart)= 0.00002784 RMS(Int)= 0.00912930 + Iteration 49 RMS(Cart)= 0.00002777 RMS(Int)= 0.00912401 + Iteration 50 RMS(Cart)= 0.00002770 RMS(Int)= 0.00911873 + Iteration 51 RMS(Cart)= 0.00002764 RMS(Int)= 0.00911347 + Iteration 52 RMS(Cart)= 0.00002757 RMS(Int)= 0.00910822 + Iteration 53 RMS(Cart)= 0.00002750 RMS(Int)= 0.00910298 + Iteration 54 RMS(Cart)= 0.00002744 RMS(Int)= 0.00909775 + Iteration 55 RMS(Cart)= 0.00002737 RMS(Int)= 0.00909254 + Iteration 56 RMS(Cart)= 0.00002730 RMS(Int)= 0.00908734 + Iteration 57 RMS(Cart)= 0.00002724 RMS(Int)= 0.00908215 + Iteration 58 RMS(Cart)= 0.00002717 RMS(Int)= 0.00907697 + Iteration 59 RMS(Cart)= 0.00002710 RMS(Int)= 0.00907181 + Iteration 60 RMS(Cart)= 0.00002703 RMS(Int)= 0.00906667 + Iteration 61 RMS(Cart)= 0.00002695 RMS(Int)= 0.00906153 + Iteration 62 RMS(Cart)= 0.00002686 RMS(Int)= 0.26851495 + Iteration 63 RMS(Cart)= 0.00009486 RMS(Int)= 0.26850189 + Iteration 64 RMS(Cart)= 0.00238636 RMS(Int)= 0.00868172 + Iteration 65 RMS(Cart)= 0.00006458 RMS(Int)= 0.00866934 + Iteration 66 RMS(Cart)= 0.00006432 RMS(Int)= 0.00865700 + Iteration 67 RMS(Cart)= 0.00006406 RMS(Int)= 0.00864471 + Iteration 68 RMS(Cart)= 0.00006381 RMS(Int)= 0.00863247 + Iteration 69 RMS(Cart)= 0.00006356 RMS(Int)= 0.00862028 + Iteration 70 RMS(Cart)= 0.00006331 RMS(Int)= 0.00860813 + Iteration 71 RMS(Cart)= 0.00006306 RMS(Int)= 0.00859604 + Iteration 72 RMS(Cart)= 0.00006281 RMS(Int)= 0.00858399 + Iteration 73 RMS(Cart)= 0.00006256 RMS(Int)= 0.00857199 + Iteration 74 RMS(Cart)= 0.00006232 RMS(Int)= 0.00856003 + Iteration 75 RMS(Cart)= 0.00006208 RMS(Int)= 0.00854812 + Iteration 76 RMS(Cart)= 0.00006183 RMS(Int)= 0.00853626 + Iteration 77 RMS(Cart)= 0.00006159 RMS(Int)= 0.00852445 + Iteration 78 RMS(Cart)= 0.00006135 RMS(Int)= 0.00851267 + Iteration 79 RMS(Cart)= 0.00006112 RMS(Int)= 0.00850095 + Iteration 80 RMS(Cart)= 0.00006088 RMS(Int)= 0.00848927 + Iteration 81 RMS(Cart)= 0.00006064 RMS(Int)= 0.00847764 + Iteration 82 RMS(Cart)= 0.00006041 RMS(Int)= 0.00846605 + Iteration 83 RMS(Cart)= 0.00006018 RMS(Int)= 0.00845450 + Iteration 84 RMS(Cart)= 0.00005995 RMS(Int)= 0.00844300 + Iteration 85 RMS(Cart)= 0.00005971 RMS(Int)= 0.00843154 + Iteration 86 RMS(Cart)= 0.00005948 RMS(Int)= 0.00842013 + Iteration 87 RMS(Cart)= 0.00005926 RMS(Int)= 0.00840876 + Iteration 88 RMS(Cart)= 0.00005903 RMS(Int)= 0.00839744 + Iteration 89 RMS(Cart)= 0.00005880 RMS(Int)= 0.00838615 + Iteration 90 RMS(Cart)= 0.00005857 RMS(Int)= 0.00837491 + Iteration 91 RMS(Cart)= 0.00005835 RMS(Int)= 0.00836372 + Iteration 92 RMS(Cart)= 0.00005812 RMS(Int)= 0.00835257 + Iteration 93 RMS(Cart)= 0.00005790 RMS(Int)= 0.00834146 + Iteration 94 RMS(Cart)= 0.00005767 RMS(Int)= 0.00833039 + Iteration 95 RMS(Cart)= 0.00005744 RMS(Int)= 0.00831937 + Iteration 96 RMS(Cart)= 0.00005721 RMS(Int)= 0.00830839 + Iteration 97 RMS(Cart)= 0.00005698 RMS(Int)= 0.00829745 + Iteration 98 RMS(Cart)= 0.00005674 RMS(Int)= 0.00828656 + Iteration 99 RMS(Cart)= 0.00005648 RMS(Int)= 0.00827570 + Iteration100 RMS(Cart)= 0.00005616 RMS(Int)= 0.26832948 + New curvilinear step not converged. + Iteration 1 RMS(Cart)= 0.10178409 RMS(Int)= 0.26499621 + Iteration 2 RMS(Cart)= 0.02656198 RMS(Int)= 0.25971976 + Iteration 3 RMS(Cart)= 0.04000444 RMS(Int)= 0.27064862 + Iteration 4 RMS(Cart)= 0.06853234 RMS(Int)= 0.27329799 + Iteration 5 RMS(Cart)= 0.11573136 RMS(Int)= 0.29170388 + Iteration 6 RMS(Cart)= 0.18963109 RMS(Int)= 0.35410991 + Iteration 7 RMS(Cart)= 0.30784344 RMS(Int)= 0.55288653 + Iteration 8 RMS(Cart)= 0.52216525 RMS(Int)= 1.04341892 + Iteration 9 RMS(Cart)= 0.94165237 RMS(Int)= 2.08971987 + Iteration 10 RMS(Cart)= 1.79529583 RMS(Int)= 4.22976144 + Iteration 11 RMS(Cart)= 3.49099084 RMS(Int)= 8.57671078 + Iteration 12 RMS(Cart)= 7.25797745 RMS(Int)= 17.39379001 + Iteration 13 RMS(Cart)= 15.47775621 RMS(Int)= 35.44607890 + Iteration 14 RMS(Cart)= 32.30944674 RMS(Int)= 72.23380663 + Iteration 15 RMS(Cart)= 67.38054476 RMS(Int)=147.07894340 + Iteration 16 RMS(Cart)=140.67624911 RMS(Int)=299.24785303 + Iteration 17 RMS(Cart)=293.98841583 RMS(Int)=608.40610038 + Iteration 18 RMS(Cart)=613.98529568 RMS(Int)=************ + Iteration 19 RMS(Cart)=************ RMS(Int)=************ + Iteration 20 RMS(Cart)=************ RMS(Int)=************ + Iteration 21 RMS(Cart)=************ RMS(Int)=************ + Iteration 22 RMS(Cart)=************ RMS(Int)=************ + Iteration 23 RMS(Cart)=************ RMS(Int)=************ + Iteration 24 RMS(Cart)=************ RMS(Int)=************ + Iteration 25 RMS(Cart)=************ RMS(Int)=************ + Iteration 26 RMS(Cart)=************ RMS(Int)=************ + Iteration 27 RMS(Cart)=************ RMS(Int)=************ + Iteration 28 RMS(Cart)=************ RMS(Int)=************ + Iteration 29 RMS(Cart)=************ RMS(Int)=************ + Iteration 30 RMS(Cart)=************ RMS(Int)=************ + Iteration 31 RMS(Cart)=************ RMS(Int)=************ + Iteration 32 RMS(Cart)=************ RMS(Int)=************ + Iteration 33 RMS(Cart)=************ RMS(Int)=************ + Iteration 34 RMS(Cart)=************ RMS(Int)=************ + Iteration 35 RMS(Cart)=************ RMS(Int)=************ + Iteration 36 RMS(Cart)=************ RMS(Int)=************ + Iteration 37 RMS(Cart)=************ RMS(Int)=************ + Iteration 38 RMS(Cart)=************ RMS(Int)=************ + Iteration 39 RMS(Cart)=************ RMS(Int)=************ + Iteration 40 RMS(Cart)=************ RMS(Int)=************ + Iteration 41 RMS(Cart)=************ RMS(Int)=************ + Iteration 42 RMS(Cart)=************ RMS(Int)=************ + Iteration 43 RMS(Cart)=************ RMS(Int)=************ + Iteration 44 RMS(Cart)=************ RMS(Int)=************ + Iteration 45 RMS(Cart)=************ RMS(Int)=************ + Iteration 46 RMS(Cart)=************ RMS(Int)=************ + Iteration 47 RMS(Cart)=************ RMS(Int)=************ + Iteration 48 RMS(Cart)=************ RMS(Int)=************ + Iteration 49 RMS(Cart)=************ RMS(Int)=************ + Iteration 50 RMS(Cart)=************ RMS(Int)=************ + Iteration 51 RMS(Cart)=************ RMS(Int)=************ + Iteration 52 RMS(Cart)=************ RMS(Int)=************ + Iteration 53 RMS(Cart)=************ RMS(Int)=************ + Iteration 54 RMS(Cart)=************ RMS(Int)=************ + Iteration 55 RMS(Cart)=************ RMS(Int)=************ + Iteration 56 RMS(Cart)=************ RMS(Int)=************ + Iteration 57 RMS(Cart)=************ RMS(Int)=************ + Iteration 58 RMS(Cart)=************ RMS(Int)=************ + Iteration 59 RMS(Cart)=************ RMS(Int)=************ + Iteration 60 RMS(Cart)=************ RMS(Int)=************ + Iteration 61 RMS(Cart)=************ RMS(Int)=************ + Iteration 62 RMS(Cart)=************ RMS(Int)=************ + Iteration 63 RMS(Cart)=************ RMS(Int)=************ + Iteration 64 RMS(Cart)=************ RMS(Int)=************ + Iteration 65 RMS(Cart)=************ RMS(Int)=************ + Iteration 66 RMS(Cart)=************ RMS(Int)=************ + Iteration 67 RMS(Cart)=************ RMS(Int)=************ + Iteration 68 RMS(Cart)=************ RMS(Int)=************ + Iteration 69 RMS(Cart)=************ RMS(Int)=************ + Iteration 70 RMS(Cart)=************ RMS(Int)=************ + Iteration 71 RMS(Cart)=************ RMS(Int)=************ + Iteration 72 RMS(Cart)=************ RMS(Int)=************ + Iteration 73 RMS(Cart)=************ RMS(Int)=************ + Iteration 74 RMS(Cart)=************ RMS(Int)=************ + Iteration 75 RMS(Cart)=************ RMS(Int)=************ + Iteration 76 RMS(Cart)=************ RMS(Int)=************ + Iteration 77 RMS(Cart)=************ RMS(Int)=************ + Iteration 78 RMS(Cart)=************ RMS(Int)=************ + Iteration 79 RMS(Cart)=************ RMS(Int)=************ + Iteration 80 RMS(Cart)=************ RMS(Int)=************ + Iteration 81 RMS(Cart)=************ RMS(Int)=************ + Iteration 82 RMS(Cart)=************ RMS(Int)=************ + Iteration 83 RMS(Cart)=************ RMS(Int)=************ + Iteration 84 RMS(Cart)=************ RMS(Int)=************ + Iteration 85 RMS(Cart)=************ RMS(Int)=************ + Iteration 86 RMS(Cart)=************ RMS(Int)=************ + Iteration 87 RMS(Cart)=************ RMS(Int)=************ + Iteration 88 RMS(Cart)=************ RMS(Int)=************ + Iteration 89 RMS(Cart)=************ RMS(Int)=************ + Iteration 90 RMS(Cart)=************ RMS(Int)=************ + Iteration 91 RMS(Cart)=************ RMS(Int)=************ + Iteration 92 RMS(Cart)=************ RMS(Int)=************ + Iteration 93 RMS(Cart)=************ RMS(Int)=************ + Iteration 94 RMS(Cart)=************ RMS(Int)=************ + Iteration 95 RMS(Cart)=************ RMS(Int)=************ + Iteration 96 RMS(Cart)=************ RMS(Int)=************ + Iteration 97 RMS(Cart)=************ RMS(Int)=************ + Iteration 98 RMS(Cart)=************ RMS(Int)=************ + Iteration 99 RMS(Cart)=************ RMS(Int)=************ + Iteration100 RMS(Cart)=************ RMS(Int)=************ + Old curvilinear step not converged, using linear step + TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.45802 0.01562 0.01562 0.05011 0.07301 2.53104 + R2 2.49426 0.05337 0.02394 0.12563 0.15275 2.64701 + R3 3.06062 -0.06304 -0.03719 -0.28523 -0.31705 2.74357 + R4 2.77587 -0.00363 0.00206 0.00395 0.00909 2.78496 + R5 2.49739 0.02210 0.00641 0.08888 0.10538 2.60277 + R6 2.79301 -0.00802 -0.00059 -0.01381 -0.00549 2.78752 + R7 3.75043 0.02083 0.00169 0.09719 0.11630 3.86673 + R8 1.99259 0.00419 0.00405 0.06990 0.08043 2.07302 + R9 2.65171 0.00044 -0.00007 -0.00008 0.00152 2.65323 + R10 2.65037 -0.00165 -0.00027 -0.00414 -0.00409 2.64629 + R11 2.63506 -0.00012 0.00014 0.00072 0.00352 2.63857 + R12 2.05027 -0.00018 -0.00004 -0.00062 -0.00035 2.04992 + R13 2.63281 0.00080 0.00020 0.00229 0.00540 2.63821 + R14 2.04509 0.00226 0.00012 0.00539 0.00633 2.05142 + R15 2.63812 0.00104 -0.00002 0.00154 0.00195 2.64007 + R16 2.05120 -0.00003 0.00000 -0.00002 0.00107 2.05226 + R17 2.63987 0.00027 -0.00001 0.00034 0.00192 2.64179 + R18 2.05094 0.00003 0.00003 0.00023 0.00063 2.05157 + R19 2.05120 -0.00002 0.00001 0.00001 0.00221 2.05342 + R20 2.64931 0.00025 0.00017 0.00028 0.00332 2.65263 + R21 2.65165 -0.00038 -0.00016 -0.00214 0.00016 2.65181 + R22 2.63369 0.00056 0.00016 0.00143 0.00989 2.64358 + R23 2.05038 0.00022 0.00007 0.00075 0.00244 2.05282 + R24 2.63702 -0.00012 0.00000 -0.00016 0.00929 2.64631 + R25 2.05167 -0.00006 0.00005 0.00015 0.00305 2.05472 + R26 2.64000 0.00013 0.00010 0.00061 0.00373 2.64373 + R27 2.05114 0.00003 0.00001 0.00004 0.00252 2.05365 + R28 2.63849 0.00041 0.00010 0.00085 0.00407 2.64256 + R29 2.05165 -0.00012 -0.00005 -0.00052 0.00125 2.05291 + R30 2.05091 0.00001 0.00000 -0.00002 0.00698 2.05789 + A1 1.91625 0.01464 0.01276 -0.12374 -0.10747 1.80878 + A2 1.85638 0.02426 0.01577 0.11422 0.13317 1.98956 + A3 2.16415 -0.00878 -0.02148 -0.10308 -0.12217 2.04198 + A4 2.25619 -0.01530 0.00590 -0.00695 -0.00704 2.24915 + A5 1.72810 0.00388 -0.02711 0.06453 0.02835 1.75644 + A6 2.18025 0.00206 0.03981 0.09026 0.13603 2.31628 + A7 2.37484 -0.00594 -0.01268 -0.15477 -0.16439 2.21045 + A8 2.06480 0.00553 -0.00087 0.01368 0.01348 2.07827 + A9 2.13727 -0.00747 0.00113 -0.01786 -0.01661 2.12066 + A10 2.08111 0.00194 -0.00025 0.00418 0.00313 2.08424 + A11 2.10168 -0.00133 0.00019 -0.00308 -0.00211 2.09957 + A12 2.07555 0.00068 -0.00019 0.00103 0.00009 2.07564 + A13 2.10595 0.00065 0.00000 0.00204 0.00202 2.10797 + A14 2.09713 -0.00055 0.00026 -0.00057 -0.00030 2.09684 + A15 2.09132 -0.00052 0.00010 -0.00202 -0.00258 2.08874 + A16 2.09470 0.00108 -0.00035 0.00264 0.00291 2.09761 + A17 2.09526 0.00004 -0.00006 0.00015 0.00018 2.09544 + A18 2.09032 -0.00003 0.00007 0.00015 0.00095 2.09127 + A19 2.09759 -0.00001 -0.00001 -0.00030 -0.00113 2.09647 + A20 2.10072 -0.00050 -0.00012 -0.00189 -0.00122 2.09950 + A21 2.08594 0.00039 0.00015 0.00191 0.00218 2.08812 + A22 2.09653 0.00011 -0.00003 -0.00002 -0.00097 2.09556 + A23 2.09038 0.00041 -0.00004 0.00126 0.00035 2.09073 + A24 2.09633 -0.00009 0.00012 0.00024 0.00044 2.09676 + A25 2.09647 -0.00032 -0.00009 -0.00149 -0.00078 2.09569 + A26 2.10183 -0.00171 -0.00102 -0.00915 -0.00889 2.09294 + A27 2.10309 0.00074 0.00076 0.00421 0.00603 2.10912 + A28 2.07827 0.00097 0.00028 0.00493 0.00286 2.08112 + A29 2.10017 -0.00042 -0.00011 -0.00202 -0.00066 2.09951 + A30 2.08282 0.00010 0.00012 0.00095 -0.00123 2.08159 + A31 2.10013 0.00032 -0.00001 0.00110 0.00192 2.10204 + A32 2.10267 -0.00057 -0.00008 -0.00272 -0.00196 2.10071 + A33 2.07904 0.00046 0.00029 0.00297 0.00058 2.07962 + A34 2.10145 0.00011 -0.00021 -0.00024 0.00139 2.10284 + A35 2.10020 -0.00049 -0.00028 -0.00247 -0.00137 2.09883 + A36 2.08677 0.00040 0.00020 0.00208 0.00379 2.09056 + A37 2.09620 0.00009 0.00008 0.00044 -0.00240 2.09380 + A38 2.09603 0.00004 -0.00017 -0.00056 0.00083 2.09687 + A39 2.09016 -0.00003 0.00009 0.00014 0.00125 2.09141 + A40 2.09698 -0.00001 0.00007 0.00043 -0.00207 2.09491 + A41 2.08889 0.00048 0.00035 0.00301 0.00040 2.08929 + A42 2.09706 -0.00027 -0.00022 -0.00177 -0.00060 2.09646 + A43 2.09722 -0.00020 -0.00013 -0.00122 0.00021 2.09743 + A44 3.92808 -0.01392 0.05770 -0.07041 -0.13154 3.79654 + A45 3.12532 0.00000 -0.00119 -0.00026 -3.10061 0.02471 + D1 0.03349 -0.00178 0.00497 -0.07391 -0.06951 -0.03602 + D2 3.06302 -0.00096 0.00741 -0.03589 -0.02653 3.03648 + D3 -0.02841 0.00155 0.00566 -0.02048 -0.00737 -0.03579 + D4 3.11160 0.00162 0.00001 -0.00839 -0.01186 3.09974 + D5 -3.04995 -0.00012 0.00550 -0.05353 -0.04834 -3.09829 + D6 0.09006 -0.00006 -0.00015 -0.04143 -0.05282 0.03724 + D7 -0.83933 0.00012 -0.00299 0.00277 0.00204 -0.83728 + D8 2.30374 0.00053 -0.00682 0.00105 -0.00400 2.29975 + D9 2.16321 0.00389 -0.00001 0.05553 0.06000 2.22321 + D10 -0.97691 0.00430 -0.00384 0.05381 0.05396 -0.92295 + D11 -1.16955 0.00159 0.00497 0.02148 0.03476 -1.13479 + D12 1.96963 0.00094 0.00803 0.01918 0.03546 2.00509 + D13 1.96980 0.00169 -0.00320 0.03908 0.02957 1.99937 + D14 -1.17421 0.00104 -0.00013 0.03678 0.03028 -1.14393 + D15 -3.13663 0.00002 -0.00168 -0.00309 -0.00512 3.14143 + D16 0.00872 0.00016 -0.00226 -0.00220 -0.00483 0.00389 + D17 0.00353 -0.00038 0.00202 -0.00145 0.00077 0.00430 + D18 -3.13430 -0.00024 0.00145 -0.00055 0.00107 -3.13324 + D19 3.12944 0.00002 0.00239 0.00536 0.00800 3.13744 + D20 -0.00252 -0.00010 0.00062 -0.00097 -0.00016 -0.00268 + D21 -0.01066 0.00044 -0.00147 0.00362 0.00193 -0.00874 + D22 3.14056 0.00031 -0.00324 -0.00271 -0.00623 3.13433 + D23 0.00733 0.00005 -0.00123 -0.00198 -0.00330 0.00403 + D24 -3.13865 0.00006 -0.00086 -0.00091 -0.00188 -3.14053 + D25 -3.13809 -0.00009 -0.00064 -0.00289 -0.00361 3.14149 + D26 -0.00088 -0.00008 -0.00027 -0.00182 -0.00218 -0.00306 + D27 0.00699 -0.00016 0.00012 -0.00240 -0.00211 0.00488 + D28 -3.13669 -0.00018 -0.00025 -0.00354 -0.00364 -3.14032 + D29 3.13893 -0.00005 0.00190 0.00391 0.00606 -3.13820 + D30 -0.00474 -0.00007 0.00153 0.00277 0.00453 -0.00021 + D31 -0.01107 0.00023 -0.00013 0.00323 0.00314 -0.00793 + D32 3.13473 0.00002 0.00041 0.00125 0.00168 3.13641 + D33 3.13493 0.00022 -0.00051 0.00216 0.00170 3.13664 + D34 -0.00245 0.00001 0.00004 0.00018 0.00024 -0.00221 + D35 0.00393 -0.00018 0.00069 -0.00106 -0.00044 0.00349 + D36 3.14131 0.00003 0.00015 0.00093 0.00102 -3.14085 + D37 -3.13557 -0.00016 0.00107 0.00009 0.00109 -3.13448 + D38 0.00181 0.00005 0.00052 0.00207 0.00256 0.00437 + D39 3.12984 -0.00027 0.00189 0.00132 0.00266 3.13250 + D40 0.00047 -0.00040 0.00156 -0.00177 -0.00063 -0.00016 + D41 -0.00938 0.00036 -0.00114 0.00358 0.00197 -0.00741 + D42 -3.13875 0.00024 -0.00147 0.00050 -0.00132 -3.14007 + D43 -3.12209 -0.00002 -0.00246 -0.00709 -0.00902 -3.13112 + D44 0.01317 0.00011 -0.00242 -0.00465 -0.00685 0.00632 + D45 0.01712 -0.00067 0.00056 -0.00938 -0.00834 0.00877 + D46 -3.13080 -0.00053 0.00060 -0.00693 -0.00617 -3.13697 + D47 -0.00533 0.00018 0.00106 0.00471 0.00613 0.00080 + D48 -3.13915 -0.00012 0.00022 -0.00152 -0.00097 -3.14012 + D49 3.12392 0.00031 0.00140 0.00782 0.00943 3.13335 + D50 -0.00990 0.00001 0.00055 0.00160 0.00233 -0.00757 + D51 -0.01016 0.00043 0.00010 0.00690 0.00663 -0.00352 + D52 3.13525 0.00021 -0.00015 0.00304 0.00258 3.13782 + D53 3.13784 0.00029 0.00006 0.00442 0.00444 -3.14091 + D54 0.00006 0.00007 -0.00019 0.00055 0.00038 0.00044 + D55 0.01243 -0.00043 -0.00039 -0.00728 -0.00790 0.00452 + D56 -3.13504 -0.00015 -0.00042 -0.00319 -0.00363 -3.13866 + D57 -3.13698 -0.00013 0.00046 -0.00101 -0.00076 -3.13774 + D58 -0.00126 0.00014 0.00043 0.00308 0.00351 0.00225 + D59 -0.00469 0.00013 -0.00019 0.00149 0.00153 -0.00317 + D60 -3.14042 -0.00015 -0.00016 -0.00260 -0.00275 3.14002 + D61 3.13308 0.00035 0.00006 0.00536 0.00560 3.13868 + D62 -0.00265 0.00007 0.00009 0.00128 0.00133 -0.00132 + Item Value Threshold Converged? + Maximum Force 0.063043 0.000450 NO + RMS Force 0.008376 0.000300 NO + Maximum Displacement 0.384195 0.001800 NO + RMS Displacement 0.101784 0.001200 NO + Predicted change in Energy=-4.519995D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.423734 2.364574 -0.199756 + 2 6 0 -0.811551 1.173785 -0.165731 + 3 6 0 0.623778 1.253476 0.037507 + 4 8 0 -0.386060 3.276125 0.033421 + 5 6 0 0.800252 2.619021 0.071842 + 6 1 0 1.653341 3.296933 0.198610 + 7 6 0 -1.669371 -0.021945 -0.244939 + 8 6 0 -2.801516 -0.105427 0.581238 + 9 6 0 -1.383194 -1.070700 -1.127665 + 10 6 0 -3.631985 -1.226568 0.526981 + 11 1 0 -3.019989 0.715033 1.256396 + 12 6 0 -2.212638 -2.192645 -1.175644 + 13 1 0 -0.512705 -1.007474 -1.773189 + 14 6 0 -3.336493 -2.274626 -0.348262 + 15 1 0 -4.506255 -1.282624 1.168798 + 16 1 0 -1.982496 -3.001529 -1.862205 + 17 1 0 -3.979269 -3.149842 -0.388031 + 18 6 0 1.672013 0.226191 0.185091 + 19 6 0 1.660674 -0.630954 1.296659 + 20 6 0 2.685991 0.089791 -0.775344 + 21 6 0 2.644657 -1.615087 1.438933 + 22 1 0 0.875119 -0.526690 2.039687 + 23 6 0 3.668982 -0.897167 -0.631587 + 24 1 0 2.695923 0.757313 -1.633574 + 25 6 0 3.648883 -1.752366 0.474625 + 26 1 0 2.627106 -2.275098 2.302123 + 27 1 0 4.447946 -0.997362 -1.382145 + 28 1 0 4.412198 -2.521003 0.586191 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.339367 0.000000 + 3 C 2.341609 1.451835 0.000000 + 4 O 1.400736 2.154190 2.260729 0.000000 + 5 C 2.254911 2.177856 1.377329 1.356687 0.000000 + 6 H 3.239811 3.273560 2.293833 2.046186 1.096994 + 7 C 2.399552 1.473736 2.639129 3.549878 3.629613 + 8 C 2.934135 2.480788 3.724903 4.191590 4.544760 + 9 C 3.558619 2.507949 3.284412 4.608393 4.451999 + 10 C 4.277946 3.767810 4.949921 5.572600 5.885612 + 11 H 2.718344 2.666477 3.879774 3.872007 4.429738 + 12 C 4.726836 3.783626 4.625229 5.891152 5.812560 + 13 H 3.830975 2.726009 3.111609 4.650710 4.275449 + 14 C 5.020247 4.277872 5.317900 6.297743 6.421598 + 15 H 4.967588 4.633115 5.833426 6.248782 6.677213 + 16 H 5.645442 4.656435 5.339161 6.749144 6.563140 + 17 H 6.080707 5.364477 6.384225 7.374403 7.505670 + 18 C 3.782121 2.681250 1.475091 3.682494 2.549201 + 19 C 4.552584 3.392280 2.492327 4.588045 3.578106 + 20 C 4.732417 3.712070 2.503520 4.499369 3.266609 + 21 C 5.922399 4.722089 3.778439 5.923231 4.816475 + 22 H 4.319634 3.255816 2.690890 4.480745 3.711269 + 23 C 6.063100 4.957927 3.787641 5.856788 4.592167 + 24 H 4.648730 3.824968 2.707855 4.315311 3.157209 + 25 C 6.567757 5.372884 4.286890 6.462287 5.233159 + 26 H 6.647951 5.459803 4.646788 6.711352 5.680136 + 27 H 6.868572 5.818578 4.658965 6.605614 5.338350 + 28 H 7.651449 6.442390 5.375860 7.545563 6.303218 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.717213 0.000000 + 8 C 5.618560 1.404027 0.000000 + 9 C 5.482315 1.400354 2.421516 0.000000 + 10 C 6.964521 2.428751 1.396273 2.796284 0.000000 + 11 H 5.442897 2.149724 1.084769 3.398777 2.162499 + 12 C 6.853454 2.423488 2.791038 1.396080 2.418011 + 13 H 5.206503 2.155155 3.405242 1.085565 3.881841 + 14 C 7.499318 2.804379 2.419833 2.423279 1.397065 + 15 H 7.736552 3.411140 2.153405 3.882288 1.086011 + 16 H 7.558895 3.404632 3.876676 2.151002 3.402867 + 17 H 8.580871 3.890996 3.405150 3.407271 2.157970 + 18 C 3.070829 3.378068 4.503262 3.569250 5.509972 + 19 C 4.078489 3.719760 4.549631 3.916102 5.381393 + 20 C 3.507237 4.388962 5.656073 4.246073 6.583742 + 21 C 5.162272 4.897383 5.716250 4.807012 6.354434 + 22 H 4.314544 3.456690 3.977710 3.927854 4.805423 + 23 C 4.726787 5.423424 6.630622 5.079439 7.399656 + 24 H 3.300538 4.646648 5.989286 4.498530 6.974682 + 25 C 5.436341 5.638790 6.658185 5.324829 7.300017 + 26 H 6.034941 5.479410 6.094166 5.412626 6.589898 + 27 H 5.361864 6.298114 7.563407 5.837152 8.305575 + 28 H 6.450574 6.627333 7.607411 6.215082 8.147879 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.875723 0.000000 + 13 H 4.293238 2.156725 0.000000 + 14 C 3.407809 1.397974 3.407325 0.000000 + 15 H 2.491444 3.403708 4.967840 2.157286 0.000000 + 16 H 4.961340 1.085645 2.478803 2.157248 4.302438 + 17 H 4.308320 2.158135 4.304123 1.086622 2.487555 + 18 C 4.837514 4.774189 3.182732 5.623494 6.435464 + 19 C 4.870514 4.853216 3.780121 5.511724 6.202583 + 20 C 6.089097 5.419070 3.525811 6.484071 7.575725 + 21 C 6.127887 5.546431 4.544872 6.277198 7.163731 + 22 H 4.162606 4.758991 4.085980 5.147354 5.503550 + 23 C 7.134845 6.047125 4.336120 7.145233 8.380004 + 24 H 6.405104 5.745078 3.664595 6.872752 7.992872 + 25 C 7.153537 6.105298 4.788147 7.053040 8.198098 + 26 H 6.474883 5.960267 5.298439 6.526029 7.290697 + 27 H 8.103349 6.770135 4.976051 7.955992 9.314849 + 28 H 8.133788 6.862967 5.666755 7.808720 9.022849 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.486421 0.000000 + 18 C 5.288198 6.607803 0.000000 + 19 C 5.373149 6.402494 1.403713 0.000000 + 20 C 5.703709 7.420979 1.403279 2.421559 0.000000 + 21 C 5.850665 7.040573 2.430732 1.398922 2.794878 + 22 H 5.432821 6.028252 2.154390 1.086304 3.403485 + 23 C 6.154833 7.976818 2.432444 2.796839 1.400366 + 24 H 6.005728 7.834247 2.153607 3.403718 1.087310 + 25 C 6.223634 7.802937 2.811856 2.426166 2.425516 + 26 H 6.254419 7.186536 3.413279 2.155958 3.881620 + 27 H 6.752609 8.754393 3.414545 3.883186 2.157452 + 28 H 6.864230 8.471202 3.900842 3.412907 3.413183 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.162586 0.000000 + 23 C 2.419030 3.883121 0.000000 + 24 H 3.882165 4.296142 2.165208 0.000000 + 25 C 1.399002 3.412546 1.398383 3.413374 0.000000 + 26 H 1.086747 2.489028 3.404534 4.968899 2.158014 + 27 H 3.404690 4.969463 1.086352 2.492326 2.157806 + 28 H 2.161493 4.312872 2.161526 4.315126 1.088990 + 26 27 28 + 26 H 0.000000 + 27 H 4.303707 0.000000 + 28 H 2.488261 2.489399 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.332782 2.466027 -0.123755 + 2 6 0 -0.764935 1.252992 -0.123016 + 3 6 0 0.681950 1.278543 -0.005992 + 4 8 0 -0.249448 3.337872 0.044575 + 5 6 0 0.911455 2.636469 0.013971 + 6 1 0 1.795513 3.281756 0.087741 + 7 6 0 -1.670371 0.090460 -0.147594 + 8 6 0 -2.753494 0.050205 0.744882 + 9 6 0 -1.477118 -0.968807 -1.042914 + 10 6 0 -3.627347 -1.038811 0.743371 + 11 1 0 -2.900205 0.878677 1.429597 + 12 6 0 -2.349604 -2.058662 -1.038217 + 13 1 0 -0.644972 -0.938822 -1.739395 + 14 6 0 -3.424329 -2.097728 -0.145037 + 15 1 0 -4.463216 -1.061489 1.436357 + 16 1 0 -2.191498 -2.876011 -1.735043 + 17 1 0 -4.100833 -2.948073 -0.143963 + 18 6 0 1.697701 0.212491 0.081635 + 19 6 0 1.720498 -0.643042 1.194269 + 20 6 0 2.646653 0.037413 -0.937202 + 21 6 0 2.673465 -1.663548 1.280309 + 22 1 0 0.985204 -0.508812 1.982547 + 23 6 0 3.598613 -0.985879 -0.849614 + 24 1 0 2.630441 0.703641 -1.796341 + 25 6 0 3.612426 -1.839140 0.258190 + 26 1 0 2.682656 -2.321981 2.144832 + 27 1 0 4.327036 -1.115799 -1.645027 + 28 1 0 4.351555 -2.635989 0.326146 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6555472 0.3757220 0.2699567 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1065.0896850110 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1065.0744412765 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.653334231 A.U. after 14 cycles + Convg = 0.6903D-08 -V/T = 2.0072 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1861451763D+00 E2= -0.1040081478D+00 + alpha-beta T2 = 0.9414418284D+00 E2= -0.5457339288D+00 + beta-beta T2 = 0.1861451763D+00 E2= -0.1040081478D+00 + E2(B2PLYPD) = -0.7537502244D+00 E(B2PLYPD) = -0.70740708445528D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.61D-03 Max=6.17D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.26D-04 Max=1.83D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.17D-04 Max=1.90D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.47D-04 Max=8.26D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-04 Max=3.64D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.33D-05 Max=1.12D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.07D-05 Max=3.98D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.43D-06 Max=2.00D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.73D-06 Max=1.15D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.27D-06 Max=8.67D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-06 Max=3.82D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=4.94D-07 Max=1.81D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.60D-07 Max=4.86D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=9.13D-08 Max=2.41D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.53D-08 Max=7.92D-07 + LinEq1: Iter= 15 NonCon= 1 RMS=1.41D-08 Max=2.54D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=5.42D-09 Max=9.32D-08 + LinEq1: Iter= 17 NonCon= 1 RMS=1.86D-09 Max=5.52D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=8.94D-10 Max=1.85D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=4.40D-10 Max=1.12D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.22D-10 Max=7.52D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=9.07D-11 Max=2.05D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.91D-11 Max=6.17D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.022705959 -0.016340553 0.011250652 + 2 6 -0.008311262 -0.000956050 0.003504018 + 3 6 -0.010668243 0.025129570 -0.008229205 + 4 8 0.007689695 0.003226678 -0.014644291 + 5 6 -0.002487800 0.007398381 0.011202671 + 6 1 -0.005533016 -0.011355593 0.000135055 + 7 6 0.000100394 -0.002608804 0.000357803 + 8 6 -0.001175752 -0.000941273 -0.000924266 + 9 6 0.001544333 -0.002053802 0.000937870 + 10 6 0.000927235 0.001112256 -0.000147437 + 11 1 -0.000016283 -0.000212104 -0.000061114 + 12 6 0.000187310 0.000260400 0.000016841 + 13 1 0.000276085 0.000070410 0.000347469 + 14 6 0.000471661 0.000084431 -0.000699389 + 15 1 0.000435597 0.000101588 -0.000132108 + 16 1 -0.000109287 0.000116631 0.000077308 + 17 1 0.000527296 0.000644985 0.000003641 + 18 6 -0.004127813 -0.004491921 -0.002070195 + 19 6 0.000940163 -0.003299755 -0.001245886 + 20 6 0.001879517 -0.001266348 0.000447665 + 21 6 -0.001319103 0.001477132 -0.000635056 + 22 1 0.000565536 -0.000232446 -0.000373317 + 23 6 -0.001609412 0.002079193 0.001110090 + 24 1 -0.000096002 -0.001250595 0.000475342 + 25 6 -0.000198967 0.000483749 -0.000011857 + 26 1 -0.000185338 0.000729671 -0.000644511 + 27 1 -0.000602307 0.000292174 0.000292857 + 28 1 -0.001810195 0.001801992 -0.000340648 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.025129570 RMS 0.005498390 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.021962941 RMS 0.004956404 + Search for a local minimum. + Step number 7 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 6 7 + DE= -1.76D-02 DEPred=-4.52D-03 R= 3.89D+00 + SS= 1.41D+00 RLast= 3.15D+00 DXNew= 1.0235D+00 9.4420D+00 + Trust test= 3.89D+00 RLast= 3.15D+00 DXMaxT set to 1.02D+00 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00052 0.00510 0.01066 0.01389 0.01450 + Eigenvalues --- 0.01568 0.01859 0.01914 0.02034 0.02043 + Eigenvalues --- 0.02089 0.02090 0.02107 0.02111 0.02123 + Eigenvalues --- 0.02128 0.02130 0.02135 0.02140 0.02141 + Eigenvalues --- 0.02146 0.02156 0.02156 0.02160 0.02265 + Eigenvalues --- 0.05217 0.15998 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16006 0.17448 0.21979 0.22000 0.22000 + Eigenvalues --- 0.22001 0.23282 0.23485 0.23491 0.24987 + Eigenvalues --- 0.25015 0.25985 0.28132 0.35323 0.35350 + Eigenvalues --- 0.35358 0.35358 0.35372 0.35388 0.35397 + Eigenvalues --- 0.35406 0.35440 0.35534 0.38059 0.38832 + Eigenvalues --- 0.41256 0.41516 0.41848 0.41852 0.44495 + Eigenvalues --- 0.45255 0.45388 0.45502 0.45645 0.46232 + Eigenvalues --- 0.46300 0.46710 0.46858 0.63326 0.72480 + Eigenvalues --- 0.80582 0.94567 2.616201000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-2.36016372D-02 EMin= 5.21209623D-04 + Quartic linear search produced a step of -0.14068. + Iteration 1 RMS(Cart)= 0.16383700 RMS(Int)= 0.03541556 + Iteration 2 RMS(Cart)= 0.10354885 RMS(Int)= 0.01284476 + Iteration 3 RMS(Cart)= 0.01047858 RMS(Int)= 0.00742319 + Iteration 4 RMS(Cart)= 0.00054453 RMS(Int)= 0.00742065 + Iteration 5 RMS(Cart)= 0.00001169 RMS(Int)= 0.00742065 + Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.00742065 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.53104 -0.02196 -0.01027 0.01238 -0.00596 2.52508 + R2 2.64701 -0.00056 -0.02149 0.06174 0.05359 2.70060 + R3 2.74357 -0.00975 0.04460 -0.13195 -0.11032 2.63325 + R4 2.78496 0.00095 -0.00128 0.00943 0.00815 2.79311 + R5 2.60277 -0.01038 -0.01482 0.04473 0.03234 2.63512 + R6 2.78752 -0.00241 0.00077 -0.00159 -0.00082 2.78670 + R7 3.86673 -0.00781 -0.01636 -0.06533 -0.06234 3.80439 + R8 2.07302 -0.00513 -0.01131 0.04183 0.01365 2.08667 + R9 2.65323 -0.00107 -0.00021 -0.00174 -0.00196 2.65127 + R10 2.64629 0.00062 0.00057 -0.00001 0.00056 2.64685 + R11 2.63857 -0.00177 -0.00049 -0.00138 -0.00188 2.63670 + R12 2.04992 -0.00019 0.00005 -0.00047 -0.00042 2.04950 + R13 2.63821 -0.00151 -0.00076 -0.00076 -0.00151 2.63669 + R14 2.05142 0.00002 -0.00089 0.00090 0.00001 2.05143 + R15 2.64007 0.00019 -0.00027 0.00023 -0.00004 2.64003 + R16 2.05226 -0.00043 -0.00015 -0.00058 -0.00073 2.05153 + R17 2.64179 -0.00106 -0.00027 -0.00135 -0.00162 2.64016 + R18 2.05157 -0.00016 -0.00009 -0.00008 -0.00017 2.05140 + R19 2.05342 -0.00083 -0.00031 -0.00113 -0.00144 2.05198 + R20 2.65263 -0.00126 -0.00047 -0.00148 -0.00195 2.65068 + R21 2.65181 -0.00152 -0.00002 -0.00287 -0.00290 2.64892 + R22 2.64358 -0.00429 -0.00139 -0.00427 -0.00566 2.63792 + R23 2.05282 -0.00069 -0.00034 -0.00074 -0.00109 2.05173 + R24 2.64631 -0.00459 -0.00131 -0.00494 -0.00625 2.64006 + R25 2.05472 -0.00114 -0.00043 -0.00140 -0.00182 2.05289 + R26 2.64373 -0.00179 -0.00052 -0.00180 -0.00232 2.64141 + R27 2.05365 -0.00095 -0.00035 -0.00137 -0.00172 2.05193 + R28 2.64256 -0.00189 -0.00057 -0.00203 -0.00261 2.63995 + R29 2.05291 -0.00066 -0.00018 -0.00112 -0.00130 2.05161 + R30 2.05789 -0.00258 -0.00098 -0.00367 -0.00465 2.05325 + A1 1.80878 0.00916 0.01512 -0.06927 -0.08187 1.72691 + A2 1.98956 -0.01038 -0.01873 -0.00554 -0.06989 1.91967 + A3 2.04198 0.01505 0.01719 -0.01186 0.02741 2.06939 + A4 2.24915 -0.00451 0.00099 0.02109 0.04464 2.29379 + A5 1.75644 0.00894 -0.00399 0.00949 -0.02615 1.73029 + A6 2.31628 -0.01384 -0.01914 0.05674 0.04998 2.36625 + A7 2.21045 0.00487 0.02313 -0.06690 -0.03050 2.17995 + A8 2.07827 0.00332 -0.00190 0.00766 0.00577 2.08404 + A9 2.12066 -0.00392 0.00234 -0.00843 -0.00609 2.11457 + A10 2.08424 0.00060 -0.00044 0.00075 0.00031 2.08455 + A11 2.09957 -0.00085 0.00030 -0.00157 -0.00127 2.09830 + A12 2.07564 0.00052 -0.00001 0.00068 0.00067 2.07631 + A13 2.10797 0.00033 -0.00028 0.00089 0.00060 2.10857 + A14 2.09684 0.00007 0.00004 0.00122 0.00126 2.09810 + A15 2.08874 -0.00030 0.00036 -0.00112 -0.00076 2.08797 + A16 2.09761 0.00023 -0.00041 -0.00009 -0.00050 2.09711 + A17 2.09544 0.00040 -0.00003 0.00079 0.00077 2.09621 + A18 2.09127 -0.00034 -0.00013 -0.00056 -0.00069 2.09058 + A19 2.09647 -0.00006 0.00016 -0.00023 -0.00007 2.09639 + A20 2.09950 -0.00074 0.00017 -0.00231 -0.00213 2.09736 + A21 2.08812 0.00043 -0.00031 0.00182 0.00151 2.08963 + A22 2.09556 0.00031 0.00014 0.00049 0.00062 2.09618 + A23 2.09073 0.00053 -0.00005 0.00113 0.00108 2.09181 + A24 2.09676 -0.00022 -0.00006 -0.00009 -0.00015 2.09661 + A25 2.09569 -0.00031 0.00011 -0.00104 -0.00093 2.09476 + A26 2.09294 0.00026 0.00125 -0.00305 -0.00180 2.09114 + A27 2.10912 -0.00075 -0.00085 0.00040 -0.00045 2.10867 + A28 2.08112 0.00049 -0.00040 0.00265 0.00225 2.08337 + A29 2.09951 -0.00029 0.00009 -0.00105 -0.00096 2.09855 + A30 2.08159 0.00035 0.00017 0.00139 0.00156 2.08316 + A31 2.10204 -0.00006 -0.00027 -0.00032 -0.00059 2.10146 + A32 2.10071 -0.00037 0.00028 -0.00141 -0.00114 2.09958 + A33 2.07962 0.00052 -0.00008 0.00248 0.00240 2.08202 + A34 2.10284 -0.00015 -0.00020 -0.00106 -0.00126 2.10159 + A35 2.09883 -0.00043 0.00019 -0.00191 -0.00172 2.09711 + A36 2.09056 -0.00006 -0.00053 0.00040 -0.00013 2.09042 + A37 2.09380 0.00049 0.00034 0.00151 0.00185 2.09565 + A38 2.09687 -0.00015 -0.00012 -0.00089 -0.00101 2.09586 + A39 2.09141 -0.00025 -0.00018 -0.00051 -0.00068 2.09072 + A40 2.09491 0.00039 0.00029 0.00140 0.00169 2.09660 + A41 2.08929 0.00075 -0.00006 0.00266 0.00260 2.09189 + A42 2.09646 -0.00031 0.00008 -0.00122 -0.00114 2.09532 + A43 2.09743 -0.00044 -0.00003 -0.00143 -0.00146 2.09597 + A44 3.79654 -0.02138 0.01850 -0.28837 -0.25144 3.54510 + A45 0.02471 0.00003 0.43619 -0.09406 0.33998 0.36469 + D1 -0.03602 0.01852 0.00978 0.15773 0.15549 0.11947 + D2 3.03648 0.02058 0.00373 0.20966 0.19991 -3.04680 + D3 -0.03579 0.01452 0.00104 0.33516 0.32642 0.29064 + D4 3.09974 0.00850 0.00167 0.21061 0.20651 -2.97693 + D5 -3.09829 0.01127 0.00680 0.27751 0.27624 -2.82205 + D6 0.03724 0.00525 0.00743 0.15296 0.15632 0.19356 + D7 -0.83728 0.00073 -0.00029 0.00305 0.00330 -0.83398 + D8 2.29975 0.00115 0.00056 -0.00057 0.00053 2.30028 + D9 2.22321 0.00306 -0.00844 0.06246 0.05347 2.27668 + D10 -0.92295 0.00348 -0.00759 0.05884 0.05070 -0.87224 + D11 -1.13479 0.00523 -0.00489 0.10845 0.10004 -1.03475 + D12 2.00509 0.00518 -0.00499 0.11300 0.10448 2.10957 + D13 1.99937 -0.00216 -0.00416 -0.04374 -0.04438 1.95500 + D14 -1.14393 -0.00220 -0.00426 -0.03919 -0.03993 -1.18386 + D15 3.14143 0.00002 0.00072 -0.00398 -0.00326 3.13817 + D16 0.00389 0.00013 0.00068 -0.00376 -0.00308 0.00081 + D17 0.00430 -0.00038 -0.00011 -0.00041 -0.00052 0.00378 + D18 -3.13324 -0.00027 -0.00015 -0.00020 -0.00034 -3.13358 + D19 3.13744 -0.00002 -0.00113 0.00589 0.00476 -3.14098 + D20 -0.00268 -0.00003 0.00002 0.00132 0.00134 -0.00134 + D21 -0.00874 0.00041 -0.00027 0.00228 0.00201 -0.00673 + D22 3.13433 0.00040 0.00088 -0.00229 -0.00142 3.13291 + D23 0.00403 0.00009 0.00046 -0.00190 -0.00143 0.00260 + D24 -3.14053 0.00007 0.00026 -0.00133 -0.00107 3.14159 + D25 3.14149 -0.00002 0.00051 -0.00212 -0.00161 3.13988 + D26 -0.00306 -0.00004 0.00031 -0.00156 -0.00125 -0.00432 + D27 0.00488 -0.00016 0.00030 -0.00186 -0.00157 0.00331 + D28 -3.14032 -0.00013 0.00051 -0.00263 -0.00212 3.14074 + D29 -3.13820 -0.00015 -0.00085 0.00273 0.00187 -3.13632 + D30 -0.00021 -0.00013 -0.00064 0.00196 0.00132 0.00111 + D31 -0.00793 0.00017 -0.00044 0.00232 0.00188 -0.00605 + D32 3.13641 -0.00001 -0.00024 0.00098 0.00075 3.13716 + D33 3.13664 0.00019 -0.00024 0.00176 0.00152 3.13815 + D34 -0.00221 0.00002 -0.00003 0.00042 0.00039 -0.00182 + D35 0.00349 -0.00014 0.00006 -0.00045 -0.00039 0.00310 + D36 -3.14085 0.00003 -0.00014 0.00088 0.00074 -3.14011 + D37 -3.13448 -0.00017 -0.00015 0.00032 0.00016 -3.13431 + D38 0.00437 0.00001 -0.00036 0.00165 0.00129 0.00566 + D39 3.13250 0.00037 -0.00037 0.00707 0.00669 3.13919 + D40 -0.00016 0.00015 0.00009 0.00379 0.00388 0.00372 + D41 -0.00741 0.00042 -0.00028 0.00259 0.00231 -0.00510 + D42 -3.14007 0.00020 0.00019 -0.00068 -0.00050 -3.14057 + D43 -3.13112 -0.00059 0.00127 -0.01188 -0.01062 3.14145 + D44 0.00632 -0.00040 0.00096 -0.01010 -0.00914 -0.00282 + D45 0.00877 -0.00064 0.00117 -0.00737 -0.00620 0.00258 + D46 -3.13697 -0.00045 0.00087 -0.00558 -0.00472 3.14150 + D47 0.00080 0.00001 -0.00086 0.00348 0.00261 0.00341 + D48 -3.14012 -0.00014 0.00014 -0.00123 -0.00109 -3.14121 + D49 3.13335 0.00023 -0.00133 0.00680 0.00546 3.13881 + D50 -0.00757 0.00008 -0.00033 0.00209 0.00176 -0.00581 + D51 -0.00352 0.00043 -0.00093 0.00610 0.00517 0.00164 + D52 3.13782 0.00023 -0.00036 0.00239 0.00203 3.13985 + D53 -3.14091 0.00024 -0.00062 0.00429 0.00366 -3.13725 + D54 0.00044 0.00003 -0.00005 0.00058 0.00052 0.00096 + D55 0.00452 -0.00022 0.00111 -0.00479 -0.00368 0.00084 + D56 -3.13866 -0.00007 0.00051 -0.00234 -0.00183 -3.14049 + D57 -3.13774 -0.00007 0.00011 -0.00008 0.00003 -3.13771 + D58 0.00225 0.00008 -0.00049 0.00238 0.00189 0.00414 + D59 -0.00317 0.00000 -0.00021 0.00002 -0.00020 -0.00336 + D60 3.14002 -0.00015 0.00039 -0.00244 -0.00205 3.13797 + D61 3.13868 0.00021 -0.00079 0.00374 0.00295 -3.14156 + D62 -0.00132 0.00006 -0.00019 0.00128 0.00109 -0.00023 + Item Value Threshold Converged? + Maximum Force 0.021963 0.000450 NO + RMS Force 0.004956 0.000300 NO + Maximum Displacement 0.909823 0.001800 NO + RMS Displacement 0.260633 0.001200 NO + Predicted change in Energy=-1.595524D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.294997 2.314597 -0.418973 + 2 6 0 -0.792181 1.094399 -0.209775 + 3 6 0 0.578946 1.177905 0.024227 + 4 8 0 -0.073731 3.056201 -0.448036 + 5 6 0 0.672485 2.539766 0.308936 + 6 1 0 1.599004 3.018676 0.671569 + 7 6 0 -1.712903 -0.061737 -0.225716 + 8 6 0 -2.908817 -0.000107 0.505294 + 9 6 0 -1.416450 -1.214059 -0.964700 + 10 6 0 -3.792302 -1.080025 0.498979 + 11 1 0 -3.134218 0.898759 1.068743 + 12 6 0 -2.300175 -2.293794 -0.966310 + 13 1 0 -0.495840 -1.261985 -1.537972 + 14 6 0 -3.488072 -2.229978 -0.233674 + 15 1 0 -4.715681 -1.024611 1.067206 + 16 1 0 -2.062930 -3.182713 -1.542474 + 17 1 0 -4.173424 -3.072225 -0.235533 + 18 6 0 1.687819 0.213033 0.142691 + 19 6 0 1.643874 -0.782056 1.130306 + 20 6 0 2.791523 0.278111 -0.718990 + 21 6 0 2.687331 -1.701749 1.248513 + 22 1 0 0.788451 -0.832879 1.796998 + 23 6 0 3.836134 -0.641493 -0.596947 + 24 1 0 2.824218 1.049234 -1.483479 + 25 6 0 3.784575 -1.633560 0.385277 + 26 1 0 2.645347 -2.469174 2.015543 + 27 1 0 4.686266 -0.584509 -1.269775 + 28 1 0 4.595357 -2.350892 0.478101 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.336215 0.000000 + 3 C 2.236103 1.393456 0.000000 + 4 O 1.429095 2.102761 2.043775 0.000000 + 5 C 2.109867 2.122120 1.394444 1.181757 0.000000 + 6 H 3.171790 3.193332 2.201819 2.013198 1.104217 + 7 C 2.420528 1.478051 2.617586 3.529568 3.569839 + 8 C 2.969266 2.487854 3.712631 4.276397 4.394911 + 9 C 3.572671 2.507709 3.268191 4.506102 4.480737 + 10 C 4.313076 3.772423 4.942817 5.642072 5.750942 + 11 H 2.756924 2.675448 3.867366 4.040019 4.214404 + 12 C 4.748392 3.785003 4.617705 5.817913 5.816035 + 13 H 3.831807 2.721116 3.090096 4.473574 4.385130 + 14 C 5.049462 4.280173 5.312326 6.296615 6.352568 + 15 H 5.006008 4.638398 5.828546 6.363700 6.504774 + 16 H 5.663248 4.656670 5.333764 6.639183 6.607342 + 17 H 6.110388 5.366025 6.380916 7.376330 7.434630 + 18 C 3.691778 2.655454 1.474656 3.396413 2.544057 + 19 C 4.541639 3.354290 2.489764 4.491497 3.557070 + 20 C 4.575690 3.710602 2.501500 4.000111 3.265278 + 21 C 5.896650 4.695961 3.773137 5.756720 4.788826 + 22 H 4.376972 3.199990 2.688840 4.572579 3.688158 + 23 C 5.924411 4.958278 3.782240 5.383508 4.577084 + 24 H 4.438722 3.834411 2.707578 3.673985 3.172442 + 25 C 6.483580 5.361207 4.279106 6.129828 5.206494 + 26 H 6.658652 5.428415 4.640747 6.632675 5.647493 + 27 H 6.701059 5.827153 4.653023 6.048768 5.325773 + 28 H 7.567549 6.431856 5.365628 7.203802 6.271848 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.611160 0.000000 + 8 C 5.427812 1.402992 0.000000 + 9 C 5.448521 1.400652 2.421099 0.000000 + 10 C 6.774608 2.426107 1.395281 2.793742 0.000000 + 11 H 5.201459 2.149027 1.084547 3.398473 2.161780 + 12 C 6.790330 2.423932 2.792323 1.395278 2.418006 + 13 H 5.253047 2.154960 3.404369 1.085569 3.879296 + 14 C 7.365200 2.802241 2.419490 2.420353 1.397042 + 15 H 7.508657 3.408144 2.151769 3.879363 1.085625 + 16 H 7.534518 3.405416 3.877867 2.151129 3.402874 + 17 H 8.440547 3.888097 3.403816 3.403729 2.157226 + 18 C 2.856437 3.431637 4.615840 3.591572 5.641867 + 19 C 3.828578 3.691288 4.661446 3.733800 5.480818 + 20 C 3.296431 4.544081 5.836965 4.471464 6.831891 + 21 C 4.878497 4.921895 5.896171 4.687982 6.552403 + 22 H 4.093661 3.307991 4.003973 3.554414 4.767519 + 23 C 4.473334 5.591577 6.864450 5.296481 7.719223 + 24 H 3.166083 4.837530 6.158249 4.834759 7.227878 + 25 C 5.148008 5.750322 6.890869 5.389720 7.597921 + 26 H 5.746094 5.460159 6.263057 5.191855 6.758182 + 27 H 5.126690 6.504822 7.821616 6.142682 8.675260 + 28 H 6.152059 6.747572 7.863813 6.286167 8.483417 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.876786 0.000000 + 13 H 4.292414 2.155702 0.000000 + 14 C 3.407418 1.397114 3.404652 0.000000 + 15 H 2.490056 3.403040 4.964912 2.156900 0.000000 + 16 H 4.962310 1.085553 2.478908 2.156778 4.301734 + 17 H 4.306948 2.156166 4.300923 1.085860 2.486744 + 18 C 4.957805 4.839232 3.125488 5.735835 6.587207 + 19 C 5.065480 4.715578 3.453754 5.503980 6.364491 + 20 C 6.220580 5.709751 3.721476 6.779334 7.825963 + 21 C 6.378510 5.489187 4.253289 6.372716 7.436126 + 22 H 4.349283 4.394287 3.599383 4.936007 5.555612 + 23 C 7.330260 6.365597 4.476219 7.503283 8.720649 + 24 H 6.483783 6.140253 4.045676 7.222206 8.225382 + 25 C 7.399288 6.267925 4.707325 7.323266 8.549281 + 26 H 6.755944 5.777577 4.894061 6.537203 7.561140 + 27 H 8.296308 7.198896 5.233080 8.402433 9.698029 + 28 H 8.405678 7.045420 5.583060 8.115607 9.423454 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.484851 0.000000 + 18 C 5.332822 6.729795 0.000000 + 19 C 5.162102 6.399324 1.402682 0.000000 + 20 C 6.018400 7.743964 1.401746 2.420939 0.000000 + 21 C 5.705071 7.151961 2.426573 1.395927 2.793164 + 22 H 4.980378 5.810856 2.153956 1.085730 3.402468 + 23 C 6.492363 8.378072 2.427455 2.794488 1.397059 + 24 H 6.465066 8.216495 2.152920 3.402750 1.086344 + 25 C 6.348970 8.110790 2.804486 2.421307 2.420752 + 26 H 5.944451 7.206014 3.408617 2.152431 3.878996 + 27 H 7.237173 9.260264 3.409079 3.880150 2.153491 + 28 H 7.007670 8.827293 3.891014 3.405565 3.405657 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.159054 0.000000 + 23 C 2.418597 3.880202 0.000000 + 24 H 3.879487 4.295139 2.160664 0.000000 + 25 C 1.397773 3.407463 1.397004 3.407626 0.000000 + 26 H 1.085836 2.484610 3.403454 4.965314 2.157281 + 27 H 3.403783 4.965858 1.085665 2.486364 2.157024 + 28 H 2.157657 4.305390 2.157358 4.306459 1.086531 + 26 27 28 + 26 H 0.000000 + 27 H 4.302398 0.000000 + 28 H 2.486012 2.486653 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.131600 2.483374 -0.199278 + 2 6 0 -0.714052 1.219687 -0.080040 + 3 6 0 0.667752 1.189315 0.097202 + 4 8 0 0.139862 3.134456 -0.241584 + 5 6 0 0.874863 2.521868 0.452001 + 6 1 0 1.848595 2.910091 0.799020 + 7 6 0 -1.719067 0.136598 -0.118760 + 8 6 0 -2.876659 0.242575 0.666819 + 9 6 0 -1.540062 -0.989318 -0.932452 + 10 6 0 -3.838450 -0.767900 0.640246 + 11 1 0 -3.010987 1.121174 1.288318 + 12 6 0 -2.501890 -1.999868 -0.954312 + 13 1 0 -0.649411 -1.070766 -1.547731 + 14 6 0 -3.651264 -1.892393 -0.167346 + 15 1 0 -4.731498 -0.678502 1.251027 + 16 1 0 -2.355522 -2.868686 -1.588470 + 17 1 0 -4.397578 -2.680929 -0.185176 + 18 6 0 1.704724 0.140961 0.113123 + 19 6 0 1.625673 -0.904039 1.045454 + 20 6 0 2.774736 0.175461 -0.791741 + 21 6 0 2.600857 -1.902630 1.066503 + 22 1 0 0.796289 -0.931095 1.745595 + 23 6 0 3.751230 -0.823348 -0.766910 + 24 1 0 2.834674 0.985312 -1.513330 + 25 6 0 3.664604 -1.864472 0.160547 + 26 1 0 2.532044 -2.708271 1.791243 + 27 1 0 4.575560 -0.789417 -1.472600 + 28 1 0 4.422171 -2.643154 0.177726 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.7115379 0.3613419 0.2641215 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1072.0787548047 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1072.0633292955 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.558846467 A.U. after 17 cycles + Convg = 0.6225D-08 -V/T = 2.0058 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1840072747D+00 E2= -0.1035776332D+00 + alpha-beta T2 = 0.9302327167D+00 E2= -0.5423600514D+00 + beta-beta T2 = 0.1840072747D+00 E2= -0.1035776332D+00 + E2(B2PLYPD) = -0.7495153177D+00 E(B2PLYPD) = -0.70730836178442D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.65D-03 Max=6.29D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=6.76D-04 Max=1.79D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=3.76D-04 Max=1.53D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.73D-04 Max=1.12D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=1.26D-04 Max=3.69D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.72D-05 Max=1.53D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.67D-05 Max=1.02D-03 + LinEq1: Iter= 7 NonCon= 1 RMS=1.38D-05 Max=3.14D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=6.36D-06 Max=2.59D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=3.75D-06 Max=9.79D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=1.40D-06 Max=3.84D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=7.94D-07 Max=2.25D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=2.74D-07 Max=5.40D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=1.52D-07 Max=4.17D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=6.34D-08 Max=1.65D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=2.04D-08 Max=4.25D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=8.70D-09 Max=1.63D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=3.08D-09 Max=6.68D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=1.35D-09 Max=3.61D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=6.65D-10 Max=1.64D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.85D-10 Max=5.65D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=1.25D-10 Max=3.22D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=4.62D-11 Max=7.63D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.004206828 -0.020140915 -0.042955698 + 2 6 -0.034943539 -0.015210176 -0.012486504 + 3 6 0.032510761 -0.026586180 0.058614873 + 4 8 -0.181336968 0.185673384 -0.054305494 + 5 6 0.205114519 -0.118878092 0.043763941 + 6 1 -0.010772181 0.004303547 -0.005795307 + 7 6 0.002637002 0.001914233 0.000718995 + 8 6 -0.000348989 0.000179388 -0.000921822 + 9 6 0.002711694 -0.001574530 0.000450802 + 10 6 0.000549595 0.000550796 -0.000339543 + 11 1 -0.000363814 0.000004052 0.000479766 + 12 6 0.000027610 0.000696062 0.000223423 + 13 1 0.000248923 0.000081791 0.000434680 + 14 6 -0.000135564 -0.000250335 -0.000182648 + 15 1 0.000198239 0.000062977 -0.000022566 + 16 1 0.000032922 0.000183411 0.000014910 + 17 1 0.000144556 0.000274308 0.000084813 + 18 6 -0.014375687 -0.007922462 0.012440642 + 19 6 0.004149943 -0.006175565 -0.001170003 + 20 6 0.000137141 0.002178265 0.000166200 + 21 6 -0.001091166 0.000012175 0.001256998 + 22 1 0.000237248 0.000106094 -0.000516804 + 23 6 -0.000659796 0.000116882 0.000333393 + 24 1 -0.000231580 -0.000398641 0.000069287 + 25 6 0.000121319 0.000239749 -0.000219222 + 26 1 0.000319414 -0.000029864 -0.000102074 + 27 1 -0.000162406 0.000039260 0.000079674 + 28 1 -0.000512367 0.000550387 -0.000114711 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.205114519 RMS 0.040559379 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.368682209 RMS 0.054658510 + Search for a local minimum. + Step number 8 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 8 7 + DE= 9.87D-02 DEPred=-1.60D-02 R=-6.19D+00 + Trust test=-6.19D+00 RLast= 7.50D-01 DXMaxT set to 5.12D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00074 0.00657 0.01279 0.01413 0.01437 + Eigenvalues --- 0.01558 0.01860 0.01915 0.02033 0.02042 + Eigenvalues --- 0.02089 0.02090 0.02107 0.02111 0.02123 + Eigenvalues --- 0.02128 0.02130 0.02135 0.02140 0.02141 + Eigenvalues --- 0.02145 0.02156 0.02156 0.02160 0.03147 + Eigenvalues --- 0.15701 0.15998 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 + Eigenvalues --- 0.16013 0.18705 0.21804 0.22000 0.22000 + Eigenvalues --- 0.22002 0.22091 0.23479 0.23490 0.24984 + Eigenvalues --- 0.25020 0.25462 0.35193 0.35324 0.35351 + Eigenvalues --- 0.35358 0.35358 0.35386 0.35388 0.35406 + Eigenvalues --- 0.35411 0.35455 0.36939 0.38782 0.40848 + Eigenvalues --- 0.41491 0.41693 0.41853 0.42131 0.45178 + Eigenvalues --- 0.45279 0.45478 0.45511 0.46215 0.46257 + Eigenvalues --- 0.46442 0.46813 0.51887 0.73129 0.77524 + Eigenvalues --- 0.86972 0.94811 3.259761000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-2.34772263D-02 EMin= 7.36327437D-04 + Quartic linear search produced a step of -0.87900. + Maximum step size ( 0.512) exceeded in Quadratic search. + -- Step size scaled by 0.845 + Iteration 1 RMS(Cart)= 0.10728835 RMS(Int)= 0.03166261 + Iteration 2 RMS(Cart)= 0.00512270 RMS(Int)= 0.03068808 + Iteration 3 RMS(Cart)= 0.00445231 RMS(Int)= 0.02983562 + Iteration 4 RMS(Cart)= 0.00400188 RMS(Int)= 0.02906492 + Iteration 5 RMS(Cart)= 0.00366023 RMS(Int)= 0.02835621 + Iteration 6 RMS(Cart)= 0.00338392 RMS(Int)= 0.02769768 + Iteration 7 RMS(Cart)= 0.00315169 RMS(Int)= 0.02708141 + Iteration 8 RMS(Cart)= 0.00295153 RMS(Int)= 0.02650167 + Iteration 9 RMS(Cart)= 0.00277593 RMS(Int)= 0.02595409 + Iteration 10 RMS(Cart)= 0.00261989 RMS(Int)= 0.02543519 + Iteration 11 RMS(Cart)= 0.00247984 RMS(Int)= 0.02494214 + Iteration 12 RMS(Cart)= 0.00235315 RMS(Int)= 0.02447259 + Iteration 13 RMS(Cart)= 0.00223780 RMS(Int)= 0.02402451 + Iteration 14 RMS(Cart)= 0.00213222 RMS(Int)= 0.02359619 + Iteration 15 RMS(Cart)= 0.00203513 RMS(Int)= 0.02318611 + Iteration 16 RMS(Cart)= 0.00194551 RMS(Int)= 0.02279297 + Iteration 17 RMS(Cart)= 0.00186248 RMS(Int)= 0.02241558 + Iteration 18 RMS(Cart)= 0.00178532 RMS(Int)= 0.02205291 + Iteration 19 RMS(Cart)= 0.00171343 RMS(Int)= 0.02170401 + Iteration 20 RMS(Cart)= 0.00164420 RMS(Int)= 0.02136987 + Iteration 21 RMS(Cart)= 0.00157941 RMS(Int)= 0.02104954 + Iteration 22 RMS(Cart)= 0.00151871 RMS(Int)= 0.02074216 + Iteration 23 RMS(Cart)= 0.00146175 RMS(Int)= 0.02044692 + Iteration 24 RMS(Cart)= 0.00140820 RMS(Int)= 0.02016307 + Iteration 25 RMS(Cart)= 0.00135779 RMS(Int)= 0.01988994 + Iteration 26 RMS(Cart)= 0.00131027 RMS(Int)= 0.01962692 + Iteration 27 RMS(Cart)= 0.00126541 RMS(Int)= 0.01937342 + Iteration 28 RMS(Cart)= 0.00122299 RMS(Int)= 0.01912893 + Iteration 29 RMS(Cart)= 0.00118285 RMS(Int)= 0.01889294 + Iteration 30 RMS(Cart)= 0.00114481 RMS(Int)= 0.01866502 + Iteration 31 RMS(Cart)= 0.00110872 RMS(Int)= 0.01844474 + Iteration 32 RMS(Cart)= 0.00107444 RMS(Int)= 0.01823172 + Iteration 33 RMS(Cart)= 0.00104185 RMS(Int)= 0.01802558 + Iteration 34 RMS(Cart)= 0.00101083 RMS(Int)= 0.01782600 + Iteration 35 RMS(Cart)= 0.00098128 RMS(Int)= 0.01763265 + Iteration 36 RMS(Cart)= 0.00095311 RMS(Int)= 0.01744525 + Iteration 37 RMS(Cart)= 0.00092622 RMS(Int)= 0.01726351 + Iteration 38 RMS(Cart)= 0.00090054 RMS(Int)= 0.01708719 + Iteration 39 RMS(Cart)= 0.00087598 RMS(Int)= 0.01691603 + Iteration 40 RMS(Cart)= 0.00085249 RMS(Int)= 0.01674981 + Iteration 41 RMS(Cart)= 0.00083000 RMS(Int)= 0.01658832 + Iteration 42 RMS(Cart)= 0.00080845 RMS(Int)= 0.01643136 + Iteration 43 RMS(Cart)= 0.00078778 RMS(Int)= 0.01627873 + Iteration 44 RMS(Cart)= 0.00076795 RMS(Int)= 0.01613026 + Iteration 45 RMS(Cart)= 0.00074891 RMS(Int)= 0.01598577 + Iteration 46 RMS(Cart)= 0.00073062 RMS(Int)= 0.01584512 + Iteration 47 RMS(Cart)= 0.00071303 RMS(Int)= 0.01570814 + Iteration 48 RMS(Cart)= 0.00069611 RMS(Int)= 0.01557470 + Iteration 49 RMS(Cart)= 0.00067983 RMS(Int)= 0.01544466 + Iteration 50 RMS(Cart)= 0.00066414 RMS(Int)= 0.01531790 + Iteration 51 RMS(Cart)= 0.00064903 RMS(Int)= 0.01519428 + Iteration 52 RMS(Cart)= 0.00063446 RMS(Int)= 0.01507370 + Iteration 53 RMS(Cart)= 0.00062040 RMS(Int)= 0.01495604 + Iteration 54 RMS(Cart)= 0.00060683 RMS(Int)= 0.01484121 + Iteration 55 RMS(Cart)= 0.00059373 RMS(Int)= 0.01472909 + Iteration 56 RMS(Cart)= 0.00058107 RMS(Int)= 0.01461961 + Iteration 57 RMS(Cart)= 0.00056884 RMS(Int)= 0.01451266 + Iteration 58 RMS(Cart)= 0.00055701 RMS(Int)= 0.01440816 + Iteration 59 RMS(Cart)= 0.00054557 RMS(Int)= 0.01430603 + Iteration 60 RMS(Cart)= 0.00053449 RMS(Int)= 0.01420619 + Iteration 61 RMS(Cart)= 0.00052376 RMS(Int)= 0.01410857 + Iteration 62 RMS(Cart)= 0.00051337 RMS(Int)= 0.01401309 + Iteration 63 RMS(Cart)= 0.00050330 RMS(Int)= 0.01391969 + Iteration 64 RMS(Cart)= 0.00049354 RMS(Int)= 0.01382830 + Iteration 65 RMS(Cart)= 0.00048407 RMS(Int)= 0.01373886 + Iteration 66 RMS(Cart)= 0.00047489 RMS(Int)= 0.01365130 + Iteration 67 RMS(Cart)= 0.00046597 RMS(Int)= 0.01356558 + Iteration 68 RMS(Cart)= 0.00045731 RMS(Int)= 0.01348163 + Iteration 69 RMS(Cart)= 0.00044890 RMS(Int)= 0.01339940 + New curvilinear step failed, DQL= 3.14D+00 SP=-1.93D-01. + Iteration 1 RMS(Cart)= 0.11449498 RMS(Int)= 0.02878498 + Iteration 2 RMS(Cart)= 0.00410395 RMS(Int)= 0.02798596 + Iteration 3 RMS(Cart)= 0.00366695 RMS(Int)= 0.02726736 + Iteration 4 RMS(Cart)= 0.00335021 RMS(Int)= 0.02660691 + Iteration 5 RMS(Cart)= 0.00309949 RMS(Int)= 0.02599251 + Iteration 6 RMS(Cart)= 0.00289099 RMS(Int)= 0.02541647 + Iteration 7 RMS(Cart)= 0.00271219 RMS(Int)= 0.02487343 + Iteration 8 RMS(Cart)= 0.00255566 RMS(Int)= 0.02435939 + Iteration 9 RMS(Cart)= 0.00241662 RMS(Int)= 0.02387123 + Iteration 10 RMS(Cart)= 0.00229174 RMS(Int)= 0.02340641 + Iteration 11 RMS(Cart)= 0.00217864 RMS(Int)= 0.02296285 + Iteration 12 RMS(Cart)= 0.00207550 RMS(Int)= 0.02253877 + Iteration 13 RMS(Cart)= 0.00198093 RMS(Int)= 0.02213265 + Iteration 14 RMS(Cart)= 0.00189381 RMS(Int)= 0.02174316 + Iteration 15 RMS(Cart)= 0.00181141 RMS(Int)= 0.02137047 + Iteration 16 RMS(Cart)= 0.00173332 RMS(Int)= 0.02101453 + Iteration 17 RMS(Cart)= 0.00166060 RMS(Int)= 0.02067418 + Iteration 18 RMS(Cart)= 0.00159275 RMS(Int)= 0.02034837 + Iteration 19 RMS(Cart)= 0.00152933 RMS(Int)= 0.02003614 + Iteration 20 RMS(Cart)= 0.00146995 RMS(Int)= 0.01973662 + Iteration 21 RMS(Cart)= 0.00141424 RMS(Int)= 0.01944901 + Iteration 22 RMS(Cart)= 0.00136190 RMS(Int)= 0.01917260 + Iteration 23 RMS(Cart)= 0.00131264 RMS(Int)= 0.01890670 + Iteration 24 RMS(Cart)= 0.00126622 RMS(Int)= 0.01865072 + Iteration 25 RMS(Cart)= 0.00122242 RMS(Int)= 0.01840408 + Iteration 26 RMS(Cart)= 0.00118102 RMS(Int)= 0.01816627 + Iteration 27 RMS(Cart)= 0.00114185 RMS(Int)= 0.01793680 + Iteration 28 RMS(Cart)= 0.00110475 RMS(Int)= 0.01771524 + Iteration 29 RMS(Cart)= 0.00106956 RMS(Int)= 0.01750116 + Iteration 30 RMS(Cart)= 0.00103616 RMS(Int)= 0.01729419 + Iteration 31 RMS(Cart)= 0.00100440 RMS(Int)= 0.01709397 + Iteration 32 RMS(Cart)= 0.00097419 RMS(Int)= 0.01690016 + Iteration 33 RMS(Cart)= 0.00094542 RMS(Int)= 0.01671246 + Iteration 34 RMS(Cart)= 0.00091800 RMS(Int)= 0.01653058 + Iteration 35 RMS(Cart)= 0.00089184 RMS(Int)= 0.01635425 + Iteration 36 RMS(Cart)= 0.00086685 RMS(Int)= 0.01618321 + Iteration 37 RMS(Cart)= 0.00084298 RMS(Int)= 0.01601722 + Iteration 38 RMS(Cart)= 0.00082014 RMS(Int)= 0.01585607 + Iteration 39 RMS(Cart)= 0.00079828 RMS(Int)= 0.01569954 + Iteration 40 RMS(Cart)= 0.00077735 RMS(Int)= 0.01554743 + Iteration 41 RMS(Cart)= 0.00075728 RMS(Int)= 0.01539956 + Iteration 42 RMS(Cart)= 0.00073802 RMS(Int)= 0.01525575 + Iteration 43 RMS(Cart)= 0.00071954 RMS(Int)= 0.01511584 + Iteration 44 RMS(Cart)= 0.00070179 RMS(Int)= 0.01497967 + Iteration 45 RMS(Cart)= 0.00068473 RMS(Int)= 0.01484710 + Iteration 46 RMS(Cart)= 0.00066833 RMS(Int)= 0.01471797 + Iteration 47 RMS(Cart)= 0.00065254 RMS(Int)= 0.01459216 + Iteration 48 RMS(Cart)= 0.00063734 RMS(Int)= 0.01446955 + Iteration 49 RMS(Cart)= 0.00062270 RMS(Int)= 0.01435001 + Iteration 50 RMS(Cart)= 0.00060858 RMS(Int)= 0.01423344 + Iteration 51 RMS(Cart)= 0.00059497 RMS(Int)= 0.01411971 + Iteration 52 RMS(Cart)= 0.00058184 RMS(Int)= 0.01400874 + Iteration 53 RMS(Cart)= 0.00056916 RMS(Int)= 0.01390042 + Iteration 54 RMS(Cart)= 0.00055692 RMS(Int)= 0.01379467 + Iteration 55 RMS(Cart)= 0.00054509 RMS(Int)= 0.01369138 + Iteration 56 RMS(Cart)= 0.00053366 RMS(Int)= 0.01359048 + Iteration 57 RMS(Cart)= 0.00052260 RMS(Int)= 0.01349189 + Iteration 58 RMS(Cart)= 0.00051190 RMS(Int)= 0.01339553 + Iteration 59 RMS(Cart)= 0.00050154 RMS(Int)= 0.01330133 + Iteration 60 RMS(Cart)= 0.00049151 RMS(Int)= 0.01320922 + Iteration 61 RMS(Cart)= 0.00048180 RMS(Int)= 0.01311912 + Iteration 62 RMS(Cart)= 0.00047238 RMS(Int)= 0.01303099 + Iteration 63 RMS(Cart)= 0.00046326 RMS(Int)= 0.01294474 + Iteration 64 RMS(Cart)= 0.00045440 RMS(Int)= 0.01286034 + Iteration 65 RMS(Cart)= 0.00044582 RMS(Int)= 0.01277771 + Iteration 66 RMS(Cart)= 0.00043748 RMS(Int)= 0.01269681 + Iteration 67 RMS(Cart)= 0.00042939 RMS(Int)= 0.01261758 + Iteration 68 RMS(Cart)= 0.00042154 RMS(Int)= 0.01253998 + Iteration 69 RMS(Cart)= 0.00041390 RMS(Int)= 0.01246395 + Iteration 70 RMS(Cart)= 0.00040649 RMS(Int)= 0.01238945 + Iteration 71 RMS(Cart)= 0.00039928 RMS(Int)= 0.01231644 + Iteration 72 RMS(Cart)= 0.00039227 RMS(Int)= 0.01224488 + Iteration 73 RMS(Cart)= 0.00038545 RMS(Int)= 0.01217471 + Iteration 74 RMS(Cart)= 0.00037881 RMS(Int)= 0.01210591 + Iteration 75 RMS(Cart)= 0.00037235 RMS(Int)= 0.01203844 + Iteration 76 RMS(Cart)= 0.00036606 RMS(Int)= 0.01197225 + Iteration 77 RMS(Cart)= 0.00035994 RMS(Int)= 0.01190732 + Iteration 78 RMS(Cart)= 0.00035398 RMS(Int)= 0.01184361 + New curvilinear step failed, DQL= 3.14D+00 SP=-2.01D-01. + Iteration 1 RMS(Cart)= 0.12213266 RMS(Int)= 0.02619312 + Iteration 2 RMS(Cart)= 0.00332776 RMS(Int)= 0.02552034 + Iteration 3 RMS(Cart)= 0.00303442 RMS(Int)= 0.02490298 + Iteration 4 RMS(Cart)= 0.00280871 RMS(Int)= 0.02432822 + Iteration 5 RMS(Cart)= 0.00262351 RMS(Int)= 0.02378845 + Iteration 6 RMS(Cart)= 0.00246569 RMS(Int)= 0.02327860 + Iteration 7 RMS(Cart)= 0.00232790 RMS(Int)= 0.02279498 + Iteration 8 RMS(Cart)= 0.00220557 RMS(Int)= 0.02233476 + Iteration 9 RMS(Cart)= 0.00209565 RMS(Int)= 0.02189568 + Iteration 10 RMS(Cart)= 0.00199589 RMS(Int)= 0.02147594 + Iteration 11 RMS(Cart)= 0.00190092 RMS(Int)= 0.02107685 + Iteration 12 RMS(Cart)= 0.00181317 RMS(Int)= 0.02069684 + Iteration 13 RMS(Cart)= 0.00173188 RMS(Int)= 0.02033449 + Iteration 14 RMS(Cart)= 0.00165641 RMS(Int)= 0.01998854 + Iteration 15 RMS(Cart)= 0.00158618 RMS(Int)= 0.01965783 + Iteration 16 RMS(Cart)= 0.00152070 RMS(Int)= 0.01934134 + Iteration 17 RMS(Cart)= 0.00145952 RMS(Int)= 0.01903812 + Iteration 18 RMS(Cart)= 0.00140226 RMS(Int)= 0.01874731 + Iteration 19 RMS(Cart)= 0.00134857 RMS(Int)= 0.01846815 + Iteration 20 RMS(Cart)= 0.00129815 RMS(Int)= 0.01819991 + Iteration 21 RMS(Cart)= 0.00125072 RMS(Int)= 0.01794194 + Iteration 22 RMS(Cart)= 0.00120604 RMS(Int)= 0.01769365 + Iteration 23 RMS(Cart)= 0.00116390 RMS(Int)= 0.01745447 + Iteration 24 RMS(Cart)= 0.00112409 RMS(Int)= 0.01722390 + Iteration 25 RMS(Cart)= 0.00108644 RMS(Int)= 0.01700147 + Iteration 26 RMS(Cart)= 0.00105079 RMS(Int)= 0.01678675 + Iteration 27 RMS(Cart)= 0.00101699 RMS(Int)= 0.01657933 + Iteration 28 RMS(Cart)= 0.00098491 RMS(Int)= 0.01637883 + Iteration 29 RMS(Cart)= 0.00095443 RMS(Int)= 0.01618491 + Iteration 30 RMS(Cart)= 0.00092544 RMS(Int)= 0.01599724 + Iteration 31 RMS(Cart)= 0.00089785 RMS(Int)= 0.01581552 + Iteration 32 RMS(Cart)= 0.00087155 RMS(Int)= 0.01563947 + Iteration 33 RMS(Cart)= 0.00084647 RMS(Int)= 0.01546882 + Iteration 34 RMS(Cart)= 0.00082253 RMS(Int)= 0.01530332 + Iteration 35 RMS(Cart)= 0.00079965 RMS(Int)= 0.01514274 + Iteration 36 RMS(Cart)= 0.00077778 RMS(Int)= 0.01498687 + Iteration 37 RMS(Cart)= 0.00075685 RMS(Int)= 0.01483549 + Iteration 38 RMS(Cart)= 0.00073681 RMS(Int)= 0.01468841 + Iteration 39 RMS(Cart)= 0.00071761 RMS(Int)= 0.01454546 + Iteration 40 RMS(Cart)= 0.00069919 RMS(Int)= 0.01440646 + Iteration 41 RMS(Cart)= 0.00068151 RMS(Int)= 0.01427125 + Iteration 42 RMS(Cart)= 0.00066454 RMS(Int)= 0.01413967 + Iteration 43 RMS(Cart)= 0.00064824 RMS(Int)= 0.01401159 + Iteration 44 RMS(Cart)= 0.00063256 RMS(Int)= 0.01388687 + Iteration 45 RMS(Cart)= 0.00061747 RMS(Int)= 0.01376536 + Iteration 46 RMS(Cart)= 0.00060296 RMS(Int)= 0.01364697 + Iteration 47 RMS(Cart)= 0.00058897 RMS(Int)= 0.01353156 + Iteration 48 RMS(Cart)= 0.00057550 RMS(Int)= 0.01341902 + Iteration 49 RMS(Cart)= 0.00056251 RMS(Int)= 0.01330926 + Iteration 50 RMS(Cart)= 0.00054998 RMS(Int)= 0.01320217 + Iteration 51 RMS(Cart)= 0.00053789 RMS(Int)= 0.01309766 + Iteration 52 RMS(Cart)= 0.00052621 RMS(Int)= 0.01299563 + Iteration 53 RMS(Cart)= 0.00051493 RMS(Int)= 0.01289600 + Iteration 54 RMS(Cart)= 0.00050403 RMS(Int)= 0.01279869 + Iteration 55 RMS(Cart)= 0.00049349 RMS(Int)= 0.01270362 + Iteration 56 RMS(Cart)= 0.00048330 RMS(Int)= 0.01261071 + Iteration 57 RMS(Cart)= 0.00047343 RMS(Int)= 0.01251990 + Iteration 58 RMS(Cart)= 0.00046388 RMS(Int)= 0.01243111 + Iteration 59 RMS(Cart)= 0.00045463 RMS(Int)= 0.01234428 + Iteration 60 RMS(Cart)= 0.00044567 RMS(Int)= 0.01225935 + Iteration 61 RMS(Cart)= 0.00043698 RMS(Int)= 0.01217626 + Iteration 62 RMS(Cart)= 0.00042856 RMS(Int)= 0.01209494 + Iteration 63 RMS(Cart)= 0.00042039 RMS(Int)= 0.01201535 + Iteration 64 RMS(Cart)= 0.00041247 RMS(Int)= 0.01193744 + Iteration 65 RMS(Cart)= 0.00040478 RMS(Int)= 0.01186114 + Iteration 66 RMS(Cart)= 0.00039731 RMS(Int)= 0.01178642 + Iteration 67 RMS(Cart)= 0.00039006 RMS(Int)= 0.01171323 + Iteration 68 RMS(Cart)= 0.00038301 RMS(Int)= 0.01164152 + Iteration 69 RMS(Cart)= 0.00037616 RMS(Int)= 0.01157125 + Iteration 70 RMS(Cart)= 0.00036950 RMS(Int)= 0.01150237 + Iteration 71 RMS(Cart)= 0.00036303 RMS(Int)= 0.01143486 + Iteration 72 RMS(Cart)= 0.00035673 RMS(Int)= 0.01136866 + Iteration 73 RMS(Cart)= 0.00035060 RMS(Int)= 0.01130375 + Iteration 74 RMS(Cart)= 0.00034464 RMS(Int)= 0.01124009 + Iteration 75 RMS(Cart)= 0.00033883 RMS(Int)= 0.01117764 + Iteration 76 RMS(Cart)= 0.00033318 RMS(Int)= 0.01111637 + Iteration 77 RMS(Cart)= 0.00032767 RMS(Int)= 0.01105625 + Iteration 78 RMS(Cart)= 0.00032231 RMS(Int)= 0.01099725 + Iteration 79 RMS(Cart)= 0.00031708 RMS(Int)= 0.01093934 + Iteration 80 RMS(Cart)= 0.00031198 RMS(Int)= 0.01088249 + Iteration 81 RMS(Cart)= 0.00030701 RMS(Int)= 0.01082667 + Iteration 82 RMS(Cart)= 0.00030216 RMS(Int)= 0.01077186 + Iteration 83 RMS(Cart)= 0.00029743 RMS(Int)= 0.01071804 + Iteration 84 RMS(Cart)= 0.00029282 RMS(Int)= 0.01066516 + Iteration 85 RMS(Cart)= 0.00028832 RMS(Int)= 0.01061323 + Iteration 86 RMS(Cart)= 0.00028392 RMS(Int)= 0.01056220 + Iteration 87 RMS(Cart)= 0.00027963 RMS(Int)= 0.01051205 + Iteration 88 RMS(Cart)= 0.00027544 RMS(Int)= 0.01046278 + Iteration 89 RMS(Cart)= 0.00027134 RMS(Int)= 0.01041435 + Iteration 90 RMS(Cart)= 0.00026734 RMS(Int)= 0.01036674 + Iteration 91 RMS(Cart)= 0.00026343 RMS(Int)= 0.01031993 + Iteration 92 RMS(Cart)= 0.00025961 RMS(Int)= 0.01027392 + Iteration 93 RMS(Cart)= 0.00025588 RMS(Int)= 0.01022866 + Iteration 94 RMS(Cart)= 0.00025223 RMS(Int)= 0.01018416 + Iteration 95 RMS(Cart)= 0.00024866 RMS(Int)= 0.01014039 + Iteration 96 RMS(Cart)= 0.00024516 RMS(Int)= 0.01009734 + New curvilinear step failed, DQL= 3.14D+00 SP=-2.10D-01. + Iteration 1 RMS(Cart)= 0.12839274 RMS(Int)= 0.02424820 + Iteration 2 RMS(Cart)= 0.00293803 RMS(Int)= 0.02362210 + Iteration 3 RMS(Cart)= 0.00269955 RMS(Int)= 0.02304337 + Iteration 4 RMS(Cart)= 0.00251198 RMS(Int)= 0.02250191 + Iteration 5 RMS(Cart)= 0.00235587 RMS(Int)= 0.02199154 + Iteration 6 RMS(Cart)= 0.00222181 RMS(Int)= 0.02150938 + Iteration 7 RMS(Cart)= 0.00210149 RMS(Int)= 0.02105396 + Iteration 8 RMS(Cart)= 0.00199161 RMS(Int)= 0.02062297 + Iteration 9 RMS(Cart)= 0.00189092 RMS(Int)= 0.02021436 + Iteration 10 RMS(Cart)= 0.00179837 RMS(Int)= 0.01982632 + Iteration 11 RMS(Cart)= 0.00171305 RMS(Int)= 0.01945724 + Iteration 12 RMS(Cart)= 0.00163420 RMS(Int)= 0.01910569 + Iteration 13 RMS(Cart)= 0.00156113 RMS(Int)= 0.01877036 + Iteration 14 RMS(Cart)= 0.00149328 RMS(Int)= 0.01845012 + Iteration 15 RMS(Cart)= 0.00143011 RMS(Int)= 0.01814390 + Iteration 16 RMS(Cart)= 0.00137120 RMS(Int)= 0.01785076 + Iteration 17 RMS(Cart)= 0.00131615 RMS(Int)= 0.01756985 + Iteration 18 RMS(Cart)= 0.00126461 RMS(Int)= 0.01730038 + Iteration 19 RMS(Cart)= 0.00121628 RMS(Int)= 0.01704164 + Iteration 20 RMS(Cart)= 0.00117087 RMS(Int)= 0.01679298 + Iteration 21 RMS(Cart)= 0.00112816 RMS(Int)= 0.01655379 + Iteration 22 RMS(Cart)= 0.00108791 RMS(Int)= 0.01632353 + Iteration 23 RMS(Cart)= 0.00104994 RMS(Int)= 0.01610168 + Iteration 24 RMS(Cart)= 0.00101407 RMS(Int)= 0.01588779 + Iteration 25 RMS(Cart)= 0.00098013 RMS(Int)= 0.01568142 + Iteration 26 RMS(Cart)= 0.00094799 RMS(Int)= 0.01548218 + Iteration 27 RMS(Cart)= 0.00091752 RMS(Int)= 0.01528968 + Iteration 28 RMS(Cart)= 0.00088859 RMS(Int)= 0.01510358 + Iteration 29 RMS(Cart)= 0.00086110 RMS(Int)= 0.01492358 + Iteration 30 RMS(Cart)= 0.00083495 RMS(Int)= 0.01474935 + Iteration 31 RMS(Cart)= 0.00081006 RMS(Int)= 0.01458064 + Iteration 32 RMS(Cart)= 0.00078633 RMS(Int)= 0.01441716 + Iteration 33 RMS(Cart)= 0.00076370 RMS(Int)= 0.01425870 + Iteration 34 RMS(Cart)= 0.00074210 RMS(Int)= 0.01410500 + Iteration 35 RMS(Cart)= 0.00072145 RMS(Int)= 0.01395587 + Iteration 36 RMS(Cart)= 0.00070171 RMS(Int)= 0.01381109 + Iteration 37 RMS(Cart)= 0.00068282 RMS(Int)= 0.01367048 + Iteration 38 RMS(Cart)= 0.00066473 RMS(Int)= 0.01353387 + Iteration 39 RMS(Cart)= 0.00064739 RMS(Int)= 0.01340107 + Iteration 40 RMS(Cart)= 0.00063076 RMS(Int)= 0.01327194 + Iteration 41 RMS(Cart)= 0.00061480 RMS(Int)= 0.01314633 + Iteration 42 RMS(Cart)= 0.00059947 RMS(Int)= 0.01302409 + Iteration 43 RMS(Cart)= 0.00058474 RMS(Int)= 0.01290509 + Iteration 44 RMS(Cart)= 0.00057058 RMS(Int)= 0.01278921 + Iteration 45 RMS(Cart)= 0.00055696 RMS(Int)= 0.01267632 + Iteration 46 RMS(Cart)= 0.00054384 RMS(Int)= 0.01256632 + Iteration 47 RMS(Cart)= 0.00053121 RMS(Int)= 0.01245908 + Iteration 48 RMS(Cart)= 0.00051904 RMS(Int)= 0.01235452 + Iteration 49 RMS(Cart)= 0.00050731 RMS(Int)= 0.01225254 + Iteration 50 RMS(Cart)= 0.00049599 RMS(Int)= 0.01215303 + Iteration 51 RMS(Cart)= 0.00048506 RMS(Int)= 0.01205592 + Iteration 52 RMS(Cart)= 0.00047451 RMS(Int)= 0.01196112 + Iteration 53 RMS(Cart)= 0.00046432 RMS(Int)= 0.01186855 + Iteration 54 RMS(Cart)= 0.00045447 RMS(Int)= 0.01177814 + Iteration 55 RMS(Cart)= 0.00044495 RMS(Int)= 0.01168981 + Iteration 56 RMS(Cart)= 0.00043573 RMS(Int)= 0.01160349 + Iteration 57 RMS(Cart)= 0.00042682 RMS(Int)= 0.01151911 + Iteration 58 RMS(Cart)= 0.00041819 RMS(Int)= 0.01143662 + Iteration 59 RMS(Cart)= 0.00040983 RMS(Int)= 0.01135595 + Iteration 60 RMS(Cart)= 0.00040173 RMS(Int)= 0.01127705 + Iteration 61 RMS(Cart)= 0.00039388 RMS(Int)= 0.01119985 + Iteration 62 RMS(Cart)= 0.00038627 RMS(Int)= 0.01112431 + Iteration 63 RMS(Cart)= 0.00037889 RMS(Int)= 0.01105037 + Iteration 64 RMS(Cart)= 0.00037173 RMS(Int)= 0.01097799 + Iteration 65 RMS(Cart)= 0.00036478 RMS(Int)= 0.01090712 + Iteration 66 RMS(Cart)= 0.00035803 RMS(Int)= 0.01083772 + Iteration 67 RMS(Cart)= 0.00035147 RMS(Int)= 0.01076973 + Iteration 68 RMS(Cart)= 0.00034511 RMS(Int)= 0.01070312 + Iteration 69 RMS(Cart)= 0.00033892 RMS(Int)= 0.01063786 + Iteration 70 RMS(Cart)= 0.00033290 RMS(Int)= 0.01057389 + Iteration 71 RMS(Cart)= 0.00032705 RMS(Int)= 0.01051119 + Iteration 72 RMS(Cart)= 0.00032136 RMS(Int)= 0.01044972 + Iteration 73 RMS(Cart)= 0.00031582 RMS(Int)= 0.01038944 + Iteration 74 RMS(Cart)= 0.00031043 RMS(Int)= 0.01033032 + Iteration 75 RMS(Cart)= 0.00030519 RMS(Int)= 0.01027234 + Iteration 76 RMS(Cart)= 0.00030008 RMS(Int)= 0.01021545 + Iteration 77 RMS(Cart)= 0.00029510 RMS(Int)= 0.01015963 + Iteration 78 RMS(Cart)= 0.00029025 RMS(Int)= 0.01010486 + Iteration 79 RMS(Cart)= 0.00028553 RMS(Int)= 0.01005110 + Iteration 80 RMS(Cart)= 0.00028092 RMS(Int)= 0.00999832 + Iteration 81 RMS(Cart)= 0.00027643 RMS(Int)= 0.00994651 + Iteration 82 RMS(Cart)= 0.00027205 RMS(Int)= 0.00989564 + Iteration 83 RMS(Cart)= 0.00026778 RMS(Int)= 0.00984568 + Iteration 84 RMS(Cart)= 0.00026361 RMS(Int)= 0.00979661 + Iteration 85 RMS(Cart)= 0.00025955 RMS(Int)= 0.00974841 + Iteration 86 RMS(Cart)= 0.00025558 RMS(Int)= 0.00970105 + Iteration 87 RMS(Cart)= 0.00025170 RMS(Int)= 0.00965452 + Iteration 88 RMS(Cart)= 0.00024791 RMS(Int)= 0.00960880 + Iteration 89 RMS(Cart)= 0.00024422 RMS(Int)= 0.00956386 + Iteration 90 RMS(Cart)= 0.00024061 RMS(Int)= 0.00951969 + Iteration 91 RMS(Cart)= 0.00023708 RMS(Int)= 0.00947627 + Iteration 92 RMS(Cart)= 0.00023363 RMS(Int)= 0.00943358 + Iteration 93 RMS(Cart)= 0.00023025 RMS(Int)= 0.00939161 + Iteration 94 RMS(Cart)= 0.00022696 RMS(Int)= 0.00935033 + Iteration 95 RMS(Cart)= 0.00022373 RMS(Int)= 0.00930973 + Iteration 96 RMS(Cart)= 0.00022058 RMS(Int)= 0.00926980 + Iteration 97 RMS(Cart)= 0.00021750 RMS(Int)= 0.00923052 + Iteration 98 RMS(Cart)= 0.00021448 RMS(Int)= 0.00919188 + Iteration 99 RMS(Cart)= 0.00021153 RMS(Int)= 0.00915385 + Iteration100 RMS(Cart)= 0.00020863 RMS(Int)= 0.00911644 + New curvilinear step not converged. + Iteration 1 RMS(Cart)= 0.13411727 RMS(Int)= 0.02279664 + Iteration 2 RMS(Cart)= 0.00278583 RMS(Int)= 0.02216524 + Iteration 3 RMS(Cart)= 0.00259046 RMS(Int)= 0.02157866 + Iteration 4 RMS(Cart)= 0.00241733 RMS(Int)= 0.02103181 + Iteration 5 RMS(Cart)= 0.00226297 RMS(Int)= 0.02052041 + Iteration 6 RMS(Cart)= 0.00212457 RMS(Int)= 0.02004081 + Iteration 7 RMS(Cart)= 0.00199987 RMS(Int)= 0.01958986 + Iteration 8 RMS(Cart)= 0.00188701 RMS(Int)= 0.01916486 + Iteration 9 RMS(Cart)= 0.00178443 RMS(Int)= 0.01876344 + Iteration 10 RMS(Cart)= 0.00169086 RMS(Int)= 0.01838355 + Iteration 11 RMS(Cart)= 0.00160519 RMS(Int)= 0.01802336 + Iteration 12 RMS(Cart)= 0.00152652 RMS(Int)= 0.01768127 + Iteration 13 RMS(Cart)= 0.00145405 RMS(Int)= 0.01735587 + Iteration 14 RMS(Cart)= 0.00138711 RMS(Int)= 0.01704587 + Iteration 15 RMS(Cart)= 0.00132512 RMS(Int)= 0.01675014 + Iteration 16 RMS(Cart)= 0.00126757 RMS(Int)= 0.01646765 + Iteration 17 RMS(Cart)= 0.00121403 RMS(Int)= 0.01619749 + Iteration 18 RMS(Cart)= 0.00116411 RMS(Int)= 0.01593883 + Iteration 19 RMS(Cart)= 0.00111748 RMS(Int)= 0.01569090 + Iteration 20 RMS(Cart)= 0.00107383 RMS(Int)= 0.01545302 + Iteration 21 RMS(Cart)= 0.00103291 RMS(Int)= 0.01522456 + Iteration 22 RMS(Cart)= 0.00099447 RMS(Int)= 0.01500495 + Iteration 23 RMS(Cart)= 0.00095831 RMS(Int)= 0.01479366 + Iteration 24 RMS(Cart)= 0.00092425 RMS(Int)= 0.01459022 + Iteration 25 RMS(Cart)= 0.00089212 RMS(Int)= 0.01439417 + Iteration 26 RMS(Cart)= 0.00086176 RMS(Int)= 0.01420510 + Iteration 27 RMS(Cart)= 0.00083304 RMS(Int)= 0.01402264 + Iteration 28 RMS(Cart)= 0.00080585 RMS(Int)= 0.01384644 + Iteration 29 RMS(Cart)= 0.00078006 RMS(Int)= 0.01367617 + Iteration 30 RMS(Cart)= 0.00075558 RMS(Int)= 0.01351153 + Iteration 31 RMS(Cart)= 0.00073232 RMS(Int)= 0.01335224 + Iteration 32 RMS(Cart)= 0.00071019 RMS(Int)= 0.01319803 + Iteration 33 RMS(Cart)= 0.00068913 RMS(Int)= 0.01304867 + Iteration 34 RMS(Cart)= 0.00066904 RMS(Int)= 0.01290392 + Iteration 35 RMS(Cart)= 0.00064989 RMS(Int)= 0.01276357 + Iteration 36 RMS(Cart)= 0.00063160 RMS(Int)= 0.01262743 + Iteration 37 RMS(Cart)= 0.00061412 RMS(Int)= 0.01249529 + Iteration 38 RMS(Cart)= 0.00059741 RMS(Int)= 0.01236699 + Iteration 39 RMS(Cart)= 0.00058141 RMS(Int)= 0.01224236 + Iteration 40 RMS(Cart)= 0.00056609 RMS(Int)= 0.01212124 + Iteration 41 RMS(Cart)= 0.00055140 RMS(Int)= 0.01200350 + Iteration 42 RMS(Cart)= 0.00053731 RMS(Int)= 0.01188898 + Iteration 43 RMS(Cart)= 0.00052380 RMS(Int)= 0.01177756 + Iteration 44 RMS(Cart)= 0.00051081 RMS(Int)= 0.01166911 + Iteration 45 RMS(Cart)= 0.00049833 RMS(Int)= 0.01156352 + Iteration 46 RMS(Cart)= 0.00048633 RMS(Int)= 0.01146067 + Iteration 47 RMS(Cart)= 0.00047478 RMS(Int)= 0.01136047 + Iteration 48 RMS(Cart)= 0.00046366 RMS(Int)= 0.01126281 + Iteration 49 RMS(Cart)= 0.00045296 RMS(Int)= 0.01116759 + Iteration 50 RMS(Cart)= 0.00044264 RMS(Int)= 0.01107473 + Iteration 51 RMS(Cart)= 0.00043268 RMS(Int)= 0.01098415 + Iteration 52 RMS(Cart)= 0.00042308 RMS(Int)= 0.01089575 + Iteration 53 RMS(Cart)= 0.00041381 RMS(Int)= 0.01080947 + Iteration 54 RMS(Cart)= 0.00040486 RMS(Int)= 0.01072524 + Iteration 55 RMS(Cart)= 0.00039621 RMS(Int)= 0.01064297 + Iteration 56 RMS(Cart)= 0.00038785 RMS(Int)= 0.01056260 + Iteration 57 RMS(Cart)= 0.00037977 RMS(Int)= 0.01048407 + Iteration 58 RMS(Cart)= 0.00037195 RMS(Int)= 0.01040733 + Iteration 59 RMS(Cart)= 0.00036438 RMS(Int)= 0.01033230 + Iteration 60 RMS(Cart)= 0.00035705 RMS(Int)= 0.01025894 + Iteration 61 RMS(Cart)= 0.00034995 RMS(Int)= 0.01018719 + Iteration 62 RMS(Cart)= 0.00034307 RMS(Int)= 0.01011700 + Iteration 63 RMS(Cart)= 0.00033641 RMS(Int)= 0.01004832 + Iteration 64 RMS(Cart)= 0.00032994 RMS(Int)= 0.00998111 + Iteration 65 RMS(Cart)= 0.00032367 RMS(Int)= 0.00991532 + Iteration 66 RMS(Cart)= 0.00031758 RMS(Int)= 0.00985090 + Iteration 67 RMS(Cart)= 0.00031167 RMS(Int)= 0.00978782 + Iteration 68 RMS(Cart)= 0.00030594 RMS(Int)= 0.00972604 + Iteration 69 RMS(Cart)= 0.00030036 RMS(Int)= 0.00966552 + Iteration 70 RMS(Cart)= 0.00029495 RMS(Int)= 0.00960622 + Iteration 71 RMS(Cart)= 0.00028969 RMS(Int)= 0.00954810 + Iteration 72 RMS(Cart)= 0.00028457 RMS(Int)= 0.00949114 + Iteration 73 RMS(Cart)= 0.00027959 RMS(Int)= 0.00943530 + Iteration 74 RMS(Cart)= 0.00027475 RMS(Int)= 0.00938055 + Iteration 75 RMS(Cart)= 0.00027004 RMS(Int)= 0.00932685 + Iteration 76 RMS(Cart)= 0.00026545 RMS(Int)= 0.00927419 + Iteration 77 RMS(Cart)= 0.00026099 RMS(Int)= 0.00922253 + Iteration 78 RMS(Cart)= 0.00025664 RMS(Int)= 0.00917184 + Iteration 79 RMS(Cart)= 0.00025240 RMS(Int)= 0.00912211 + Iteration 80 RMS(Cart)= 0.00024828 RMS(Int)= 0.00907330 + Iteration 81 RMS(Cart)= 0.00024425 RMS(Int)= 0.00902538 + Iteration 82 RMS(Cart)= 0.00024033 RMS(Int)= 0.00897835 + Iteration 83 RMS(Cart)= 0.00023651 RMS(Int)= 0.00893217 + Iteration 84 RMS(Cart)= 0.00023277 RMS(Int)= 0.00888682 + Iteration 85 RMS(Cart)= 0.00022914 RMS(Int)= 0.00884228 + Iteration 86 RMS(Cart)= 0.00022559 RMS(Int)= 0.00879853 + Iteration 87 RMS(Cart)= 0.00022212 RMS(Int)= 0.00875556 + Iteration 88 RMS(Cart)= 0.00021874 RMS(Int)= 0.00871333 + Iteration 89 RMS(Cart)= 0.00021543 RMS(Int)= 0.00867184 + Iteration 90 RMS(Cart)= 0.00021221 RMS(Int)= 0.00863107 + Iteration 91 RMS(Cart)= 0.00020905 RMS(Int)= 0.00859099 + Iteration 92 RMS(Cart)= 0.00020598 RMS(Int)= 0.00855160 + Iteration 93 RMS(Cart)= 0.00020297 RMS(Int)= 0.00851287 + Iteration 94 RMS(Cart)= 0.00020002 RMS(Int)= 0.00847479 + Iteration 95 RMS(Cart)= 0.00019715 RMS(Int)= 0.00843735 + Iteration 96 RMS(Cart)= 0.00019434 RMS(Int)= 0.00840053 + Iteration 97 RMS(Cart)= 0.00019159 RMS(Int)= 0.00836431 + Iteration 98 RMS(Cart)= 0.00018890 RMS(Int)= 0.00832869 + Iteration 99 RMS(Cart)= 0.00018627 RMS(Int)= 0.00829364 + Iteration100 RMS(Cart)= 0.00018369 RMS(Int)= 0.00825916 + New curvilinear step not converged. + Iteration 1 RMS(Cart)= 0.13988696 RMS(Int)= 0.02182631 + Iteration 2 RMS(Cart)= 0.00410174 RMS(Int)= 0.02084399 + Iteration 3 RMS(Cart)= 0.00363271 RMS(Int)= 0.01997457 + Iteration 4 RMS(Cart)= 0.00324695 RMS(Int)= 0.01919815 + Iteration 5 RMS(Cart)= 0.00292494 RMS(Int)= 0.01849945 + Iteration 6 RMS(Cart)= 0.00265268 RMS(Int)= 0.01786654 + Iteration 7 RMS(Cart)= 0.00241993 RMS(Int)= 0.01728992 + Iteration 8 RMS(Cart)= 0.00221909 RMS(Int)= 0.01676190 + Iteration 9 RMS(Cart)= 0.00204430 RMS(Int)= 0.01627622 + Iteration 10 RMS(Cart)= 0.00189104 RMS(Int)= 0.01582766 + Iteration 11 RMS(Cart)= 0.00175576 RMS(Int)= 0.01541189 + Iteration 12 RMS(Cart)= 0.00163564 RMS(Int)= 0.01502525 + Iteration 13 RMS(Cart)= 0.00152840 RMS(Int)= 0.01466461 + Iteration 14 RMS(Cart)= 0.00143218 RMS(Int)= 0.01432730 + Iteration 15 RMS(Cart)= 0.00134546 RMS(Int)= 0.01401104 + Iteration 16 RMS(Cart)= 0.00126698 RMS(Int)= 0.01371381 + Iteration 17 RMS(Cart)= 0.00119571 RMS(Int)= 0.01343386 + Iteration 18 RMS(Cart)= 0.00113071 RMS(Int)= 0.01316968 + Iteration 19 RMS(Cart)= 0.00107126 RMS(Int)= 0.01291992 + Iteration 20 RMS(Cart)= 0.00101671 RMS(Int)= 0.01268338 + Iteration 21 RMS(Cart)= 0.00096653 RMS(Int)= 0.01245901 + Iteration 22 RMS(Cart)= 0.00092025 RMS(Int)= 0.01224585 + Iteration 23 RMS(Cart)= 0.00087746 RMS(Int)= 0.01204307 + Iteration 24 RMS(Cart)= 0.00083779 RMS(Int)= 0.01184988 + Iteration 25 RMS(Cart)= 0.00080095 RMS(Int)= 0.01166562 + Iteration 26 RMS(Cart)= 0.00076666 RMS(Int)= 0.01148966 + Iteration 27 RMS(Cart)= 0.00073468 RMS(Int)= 0.01132143 + Iteration 28 RMS(Cart)= 0.00070479 RMS(Int)= 0.01116043 + Iteration 29 RMS(Cart)= 0.00067683 RMS(Int)= 0.01100619 + Iteration 30 RMS(Cart)= 0.00065061 RMS(Int)= 0.01085828 + Iteration 31 RMS(Cart)= 0.00062598 RMS(Int)= 0.01071632 + Iteration 32 RMS(Cart)= 0.00060284 RMS(Int)= 0.01057994 + Iteration 33 RMS(Cart)= 0.00058104 RMS(Int)= 0.01044882 + Iteration 34 RMS(Cart)= 0.00056048 RMS(Int)= 0.01032265 + Iteration 35 RMS(Cart)= 0.00054107 RMS(Int)= 0.01020116 + Iteration 36 RMS(Cart)= 0.00052272 RMS(Int)= 0.01008408 + Iteration 37 RMS(Cart)= 0.00050535 RMS(Int)= 0.00997118 + Iteration 38 RMS(Cart)= 0.00048890 RMS(Int)= 0.00986224 + Iteration 39 RMS(Cart)= 0.00047329 RMS(Int)= 0.00975705 + Iteration 40 RMS(Cart)= 0.00045846 RMS(Int)= 0.00965541 + Iteration 41 RMS(Cart)= 0.00044437 RMS(Int)= 0.00955715 + Iteration 42 RMS(Cart)= 0.00043097 RMS(Int)= 0.00946210 + Iteration 43 RMS(Cart)= 0.00041820 RMS(Int)= 0.00937011 + Iteration 44 RMS(Cart)= 0.00040601 RMS(Int)= 0.00928104 + Iteration 45 RMS(Cart)= 0.00039442 RMS(Int)= 0.00919474 + Iteration 46 RMS(Cart)= 0.00038333 RMS(Int)= 0.00911108 + Iteration 47 RMS(Cart)= 0.00037274 RMS(Int)= 0.00902995 + Iteration 48 RMS(Cart)= 0.00036261 RMS(Int)= 0.00895124 + Iteration 49 RMS(Cart)= 0.00035292 RMS(Int)= 0.00887484 + Iteration 50 RMS(Cart)= 0.00034363 RMS(Int)= 0.00880064 + Iteration 51 RMS(Cart)= 0.00033473 RMS(Int)= 0.00872856 + Iteration 52 RMS(Cart)= 0.00032620 RMS(Int)= 0.00865851 + Iteration 53 RMS(Cart)= 0.00031801 RMS(Int)= 0.00859040 + Iteration 54 RMS(Cart)= 0.00031015 RMS(Int)= 0.00852415 + Iteration 55 RMS(Cart)= 0.00030259 RMS(Int)= 0.00845969 + Iteration 56 RMS(Cart)= 0.00029533 RMS(Int)= 0.00839696 + Iteration 57 RMS(Cart)= 0.00028835 RMS(Int)= 0.00833587 + Iteration 58 RMS(Cart)= 0.00028161 RMS(Int)= 0.00827637 + Iteration 59 RMS(Cart)= 0.00027513 RMS(Int)= 0.00821840 + Iteration 60 RMS(Cart)= 0.00026889 RMS(Int)= 0.00816190 + Iteration 61 RMS(Cart)= 0.00026287 RMS(Int)= 0.00810681 + Iteration 62 RMS(Cart)= 0.00025707 RMS(Int)= 0.00805309 + Iteration 63 RMS(Cart)= 0.00025147 RMS(Int)= 0.00800068 + Iteration 64 RMS(Cart)= 0.00024606 RMS(Int)= 0.00794955 + Iteration 65 RMS(Cart)= 0.00024083 RMS(Int)= 0.00789963 + Iteration 66 RMS(Cart)= 0.00023579 RMS(Int)= 0.00785090 + Iteration 67 RMS(Cart)= 0.00023091 RMS(Int)= 0.00780331 + Iteration 68 RMS(Cart)= 0.00022619 RMS(Int)= 0.00775682 + Iteration 69 RMS(Cart)= 0.00022162 RMS(Int)= 0.00771139 + Iteration 70 RMS(Cart)= 0.00021720 RMS(Int)= 0.00766699 + Iteration 71 RMS(Cart)= 0.00021292 RMS(Int)= 0.00762359 + Iteration 72 RMS(Cart)= 0.00020877 RMS(Int)= 0.00758115 + Iteration 73 RMS(Cart)= 0.00020475 RMS(Int)= 0.00753965 + Iteration 74 RMS(Cart)= 0.00020085 RMS(Int)= 0.00749905 + Iteration 75 RMS(Cart)= 0.00019707 RMS(Int)= 0.00745932 + Iteration 76 RMS(Cart)= 0.00019341 RMS(Int)= 0.00742044 + Iteration 77 RMS(Cart)= 0.00018985 RMS(Int)= 0.00738238 + Iteration 78 RMS(Cart)= 0.00018640 RMS(Int)= 0.00734512 + Iteration 79 RMS(Cart)= 0.00018304 RMS(Int)= 0.00730863 + Iteration 80 RMS(Cart)= 0.00017978 RMS(Int)= 0.00727288 + Iteration 81 RMS(Cart)= 0.00017662 RMS(Int)= 0.00723787 + Iteration 82 RMS(Cart)= 0.00017354 RMS(Int)= 0.00720356 + Iteration 83 RMS(Cart)= 0.00017054 RMS(Int)= 0.00716994 + Iteration 84 RMS(Cart)= 0.00016763 RMS(Int)= 0.00713698 + Iteration 85 RMS(Cart)= 0.00016480 RMS(Int)= 0.00710467 + Iteration 86 RMS(Cart)= 0.00016204 RMS(Int)= 0.00707299 + Iteration 87 RMS(Cart)= 0.00015936 RMS(Int)= 0.00704192 + Iteration 88 RMS(Cart)= 0.00015675 RMS(Int)= 0.00701145 + Iteration 89 RMS(Cart)= 0.00015421 RMS(Int)= 0.00698155 + Iteration 90 RMS(Cart)= 0.00015172 RMS(Int)= 0.00695221 + Iteration 91 RMS(Cart)= 0.00014931 RMS(Int)= 0.00692342 + Iteration 92 RMS(Cart)= 0.00014695 RMS(Int)= 0.00689517 + Iteration 93 RMS(Cart)= 0.00014466 RMS(Int)= 0.00686743 + Iteration 94 RMS(Cart)= 0.00014242 RMS(Int)= 0.00684020 + Iteration 95 RMS(Cart)= 0.00014023 RMS(Int)= 0.00681346 + Iteration 96 RMS(Cart)= 0.00013810 RMS(Int)= 0.00678720 + Iteration 97 RMS(Cart)= 0.00013602 RMS(Int)= 0.00676140 + Iteration 98 RMS(Cart)= 0.00013399 RMS(Int)= 0.00673607 + Iteration 99 RMS(Cart)= 0.00013201 RMS(Int)= 0.00671117 + Iteration100 RMS(Cart)= 0.00013008 RMS(Int)= 0.00668671 + New curvilinear step not converged. + Iteration 1 RMS(Cart)= 0.14320164 RMS(Int)= 0.02169604 + Iteration 2 RMS(Cart)= 0.02436535 RMS(Int)= 0.01554067 + Iteration 3 RMS(Cart)= 0.02607940 RMS(Int)= 0.00906955 + Iteration 4 RMS(Cart)= 0.02767129 RMS(Int)= 0.00414459 + Iteration 5 RMS(Cart)= 0.00298241 RMS(Int)= 0.00379242 + Iteration 6 RMS(Cart)= 0.00066591 RMS(Int)= 0.00378558 + Iteration 7 RMS(Cart)= 0.00001168 RMS(Int)= 0.00378558 + Iteration 8 RMS(Cart)= 0.00000026 RMS(Int)= 0.00378558 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.52508 0.14045 0.00524 -0.06268 -0.01583 2.50925 + R2 2.70060 0.10082 -0.04711 -0.01057 -0.05794 2.64265 + R3 2.63325 -0.05823 0.09697 -0.04104 0.09293 2.72618 + R4 2.79311 -0.00523 -0.00717 0.00462 -0.00532 2.78779 + R5 2.63512 -0.05622 -0.02843 -0.02488 -0.04036 2.59476 + R6 2.78670 -0.00070 0.00072 -0.01436 -0.00502 2.78168 + R7 3.80439 0.22977 0.05480 0.18932 0.12148 3.92588 + R8 2.08667 -0.20937 -0.01200 -0.07725 -0.03594 2.05073 + R9 2.65127 -0.00050 0.00172 -0.00211 0.00088 2.65215 + R10 2.64685 0.00045 -0.00050 0.00389 0.00106 2.64791 + R11 2.63670 -0.00090 0.00165 -0.00530 -0.00047 2.63623 + R12 2.04950 0.00033 0.00037 -0.00069 0.00009 2.04959 + R13 2.63669 -0.00079 0.00133 -0.00458 -0.00050 2.63619 + R14 2.05143 -0.00002 -0.00001 -0.00235 -0.00095 2.05048 + R15 2.64003 0.00013 0.00004 -0.00003 0.00002 2.64005 + R16 2.05153 -0.00018 0.00064 -0.00158 0.00001 2.05154 + R17 2.64016 0.00003 0.00143 -0.00351 0.00002 2.64019 + R18 2.05140 -0.00015 0.00015 -0.00067 -0.00012 2.05128 + R19 2.05198 -0.00030 0.00127 -0.00295 0.00009 2.05206 + R20 2.65068 0.00348 0.00171 -0.00164 0.00106 2.65174 + R21 2.64892 -0.00073 0.00255 -0.00419 0.00087 2.64979 + R22 2.63792 -0.00116 0.00497 -0.01219 0.00010 2.63802 + R23 2.05173 -0.00051 0.00095 -0.00288 -0.00020 2.05154 + R24 2.64006 -0.00083 0.00549 -0.01286 0.00035 2.64041 + R25 2.05289 -0.00034 0.00160 -0.00423 -0.00009 2.05280 + R26 2.64141 -0.00035 0.00204 -0.00497 0.00005 2.64146 + R27 2.05193 -0.00006 0.00151 -0.00342 0.00014 2.05208 + R28 2.63995 -0.00044 0.00229 -0.00507 0.00026 2.64022 + R29 2.05161 -0.00017 0.00114 -0.00242 0.00017 2.05178 + R30 2.05325 -0.00076 0.00408 -0.00908 0.00045 2.05370 + A1 1.72691 0.36868 0.07196 0.07988 0.11988 1.84679 + A2 1.91967 0.12274 0.06143 -0.08470 0.05191 1.97157 + A3 2.06939 -0.05764 -0.02409 0.07904 -0.00428 2.06511 + A4 2.29379 -0.06531 -0.03924 0.00674 -0.04844 2.24535 + A5 1.73029 0.02675 0.02299 0.08494 0.07287 1.80316 + A6 2.36625 -0.02971 -0.04393 -0.10139 -0.09101 2.27525 + A7 2.17995 0.00785 0.02681 0.00893 0.02382 2.20377 + A8 2.08404 0.00193 -0.00507 0.01164 -0.00041 2.08363 + A9 2.11457 -0.00315 0.00536 -0.01249 0.00036 2.11493 + A10 2.08455 0.00123 -0.00027 0.00084 0.00006 2.08462 + A11 2.09830 -0.00086 0.00112 -0.00352 -0.00029 2.09801 + A12 2.07631 0.00090 -0.00059 0.00263 0.00046 2.07677 + A13 2.10857 -0.00004 -0.00053 0.00089 -0.00017 2.10840 + A14 2.09810 -0.00083 -0.00111 0.00161 -0.00047 2.09763 + A15 2.08797 0.00014 0.00067 -0.00132 0.00014 2.08812 + A16 2.09711 0.00069 0.00044 -0.00029 0.00033 2.09744 + A17 2.09621 0.00027 -0.00068 0.00249 0.00032 2.09653 + A18 2.09058 -0.00024 0.00061 -0.00236 -0.00033 2.09024 + A19 2.09639 -0.00003 0.00006 -0.00012 0.00002 2.09641 + A20 2.09736 0.00001 0.00188 -0.00352 0.00047 2.09783 + A21 2.08963 -0.00011 -0.00133 0.00198 -0.00053 2.08910 + A22 2.09618 0.00010 -0.00055 0.00154 0.00007 2.09625 + A23 2.09181 0.00018 -0.00095 0.00215 -0.00009 2.09172 + A24 2.09661 -0.00019 0.00013 -0.00086 -0.00021 2.09640 + A25 2.09476 0.00001 0.00082 -0.00128 0.00030 2.09506 + A26 2.09114 0.00924 0.00158 0.00680 0.00431 2.09545 + A27 2.10867 -0.00754 0.00039 -0.00958 -0.00344 2.10523 + A28 2.08337 -0.00169 -0.00198 0.00276 -0.00087 2.08250 + A29 2.09855 0.00119 0.00084 -0.00097 0.00046 2.09901 + A30 2.08316 -0.00082 -0.00138 0.00190 -0.00061 2.08255 + A31 2.10146 -0.00037 0.00052 -0.00090 0.00015 2.10161 + A32 2.09958 0.00040 0.00100 -0.00252 -0.00001 2.09957 + A33 2.08202 -0.00029 -0.00211 0.00327 -0.00080 2.08122 + A34 2.10159 -0.00011 0.00111 -0.00074 0.00081 2.10239 + A35 2.09711 -0.00095 0.00151 -0.00287 0.00036 2.09747 + A36 2.09042 0.00081 0.00012 -0.00043 -0.00006 2.09037 + A37 2.09565 0.00014 -0.00162 0.00329 -0.00030 2.09535 + A38 2.09586 0.00066 0.00089 -0.00044 0.00071 2.09657 + A39 2.09072 -0.00039 0.00060 -0.00230 -0.00032 2.09040 + A40 2.09660 -0.00026 -0.00148 0.00273 -0.00039 2.09621 + A41 2.09189 0.00040 -0.00229 0.00406 -0.00066 2.09123 + A42 2.09532 -0.00011 0.00100 -0.00151 0.00040 2.09572 + A43 2.09597 -0.00029 0.00128 -0.00255 0.00026 2.09623 + A44 3.54510 0.23797 0.22101 0.14566 0.26748 3.81258 + A45 0.36469 -0.02595 -0.29884 0.08328 -0.26552 0.09917 + D1 0.11947 -0.12624 -0.13667 0.13896 -0.07984 0.03963 + D2 -3.04680 -0.13505 -0.17572 0.17894 -0.10228 3.13411 + D3 0.29064 -0.09671 -0.28693 0.17984 -0.21352 0.07711 + D4 -2.97693 -0.04873 -0.18152 0.11521 -0.13439 -3.11133 + D5 -2.82205 -0.08715 -0.24281 0.13193 -0.18932 -3.01137 + D6 0.19356 -0.03916 -0.13740 0.06731 -0.11019 0.08337 + D7 -0.83398 0.00580 -0.00290 0.02027 0.00526 -0.82872 + D8 2.30028 0.00614 -0.00047 0.01942 0.00736 2.30763 + D9 2.27668 -0.00208 -0.04700 0.06925 -0.01936 2.25732 + D10 -0.87224 -0.00174 -0.04457 0.06839 -0.01727 -0.88951 + D11 -1.03475 -0.02684 -0.08793 0.08220 -0.05462 -1.08937 + D12 2.10957 -0.02705 -0.09184 0.09307 -0.05417 2.05540 + D13 1.95500 0.03095 0.03901 0.00525 0.04067 1.99566 + D14 -1.18386 0.03075 0.03510 0.01612 0.04111 -1.14275 + D15 3.13817 -0.00007 0.00287 -0.00385 0.00133 3.13950 + D16 0.00081 0.00001 0.00271 -0.00310 0.00148 0.00228 + D17 0.00378 -0.00039 0.00046 -0.00295 -0.00072 0.00306 + D18 -3.13358 -0.00031 0.00030 -0.00220 -0.00058 -3.13416 + D19 -3.14098 0.00004 -0.00419 0.00586 -0.00184 3.14036 + D20 -0.00134 0.00006 -0.00118 0.00201 -0.00037 -0.00171 + D21 -0.00673 0.00039 -0.00177 0.00505 0.00025 -0.00647 + D22 3.13291 0.00041 0.00125 0.00120 0.00172 3.13464 + D23 0.00260 0.00015 0.00126 -0.00117 0.00079 0.00339 + D24 3.14159 0.00009 0.00094 -0.00083 0.00061 -3.14099 + D25 3.13988 0.00007 0.00142 -0.00193 0.00065 3.14053 + D26 -0.00432 0.00001 0.00110 -0.00160 0.00046 -0.00385 + D27 0.00331 -0.00014 0.00138 -0.00308 0.00015 0.00346 + D28 3.14074 -0.00011 0.00186 -0.00322 0.00058 3.14132 + D29 -3.13632 -0.00016 -0.00165 0.00080 -0.00133 -3.13765 + D30 0.00111 -0.00013 -0.00116 0.00066 -0.00090 0.00021 + D31 -0.00605 0.00011 -0.00165 0.00316 -0.00039 -0.00644 + D32 3.13716 -0.00004 -0.00066 0.00086 -0.00031 3.13685 + D33 3.13815 0.00017 -0.00133 0.00284 -0.00020 3.13795 + D34 -0.00182 0.00002 -0.00034 0.00053 -0.00013 -0.00195 + D35 0.00310 -0.00011 0.00034 -0.00106 -0.00008 0.00302 + D36 -3.14011 0.00003 -0.00065 0.00124 -0.00016 -3.14026 + D37 -3.13431 -0.00015 -0.00014 -0.00093 -0.00052 -3.13483 + D38 0.00566 0.00000 -0.00114 0.00137 -0.00059 0.00507 + D39 3.13919 0.00020 -0.00588 0.01684 0.00086 3.14004 + D40 0.00372 0.00002 -0.00341 0.01065 0.00085 0.00457 + D41 -0.00510 0.00039 -0.00203 0.00611 0.00041 -0.00469 + D42 -3.14057 0.00021 0.00044 -0.00008 0.00041 -3.14016 + D43 3.14145 -0.00007 0.00933 -0.02239 0.00038 -3.14136 + D44 -0.00282 -0.00010 0.00803 -0.01865 0.00057 -0.00224 + D45 0.00258 -0.00029 0.00545 -0.01158 0.00082 0.00339 + D46 3.14150 -0.00032 0.00415 -0.00784 0.00101 -3.14068 + D47 0.00341 -0.00023 -0.00230 0.00188 -0.00154 0.00187 + D48 -3.14121 -0.00019 0.00096 -0.00276 -0.00014 -3.14135 + D49 3.13881 -0.00005 -0.00480 0.00814 -0.00154 3.13727 + D50 -0.00581 0.00000 -0.00154 0.00351 -0.00014 -0.00595 + D51 0.00164 0.00002 -0.00454 0.00905 -0.00092 0.00073 + D52 3.13985 0.00005 -0.00178 0.00416 -0.00012 3.13973 + D53 -3.13725 0.00005 -0.00322 0.00526 -0.00111 -3.13836 + D54 0.00096 0.00008 -0.00046 0.00037 -0.00031 0.00065 + D55 0.00084 -0.00004 0.00324 -0.00448 0.00145 0.00229 + D56 -3.14049 0.00005 0.00161 -0.00211 0.00076 -3.13973 + D57 -3.13771 -0.00008 -0.00003 0.00017 0.00004 -3.13767 + D58 0.00414 0.00000 -0.00166 0.00255 -0.00064 0.00350 + D59 -0.00336 0.00014 0.00017 -0.00098 -0.00022 -0.00358 + D60 3.13797 0.00006 0.00181 -0.00336 0.00046 3.13843 + D61 -3.14156 0.00011 -0.00259 0.00394 -0.00102 3.14061 + D62 -0.00023 0.00002 -0.00096 0.00156 -0.00034 -0.00056 + Item Value Threshold Converged? + Maximum Force 0.368682 0.000450 NO + RMS Force 0.054659 0.000300 NO + Maximum Displacement 0.653426 0.001800 NO + RMS Displacement 0.222365 0.001200 NO + Predicted change in Energy=-2.042043D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.392608 2.380561 -0.264540 + 2 6 0 -0.801325 1.195642 -0.167034 + 3 6 0 0.622710 1.292780 0.042439 + 4 8 0 -0.366847 3.326827 -0.175071 + 5 6 0 0.832696 2.644089 0.165896 + 6 1 0 1.647723 3.341052 0.332124 + 7 6 0 -1.644525 -0.013739 -0.219342 + 8 6 0 -2.804807 -0.078782 0.567553 + 9 6 0 -1.310855 -1.095497 -1.045091 + 10 6 0 -3.615995 -1.213084 0.529519 + 11 1 0 -3.059868 0.765517 1.198781 + 12 6 0 -2.122352 -2.229734 -1.077342 + 13 1 0 -0.418019 -1.046023 -1.659720 + 14 6 0 -3.274607 -2.292024 -0.289692 + 15 1 0 -4.512178 -1.255460 1.140793 + 16 1 0 -1.856494 -3.063062 -1.720127 + 17 1 0 -3.903774 -3.176702 -0.315867 + 18 6 0 1.641962 0.238166 0.167720 + 19 6 0 1.576032 -0.680914 1.226035 + 20 6 0 2.687730 0.141603 -0.761383 + 21 6 0 2.539326 -1.683896 1.347889 + 22 1 0 0.765633 -0.607018 1.944629 + 23 6 0 3.651429 -0.862335 -0.636133 + 24 1 0 2.738097 0.854244 -1.579702 + 25 6 0 3.577733 -1.777616 0.416881 + 26 1 0 2.480424 -2.391025 2.169901 + 27 1 0 4.456562 -0.930287 -1.361401 + 28 1 0 4.325802 -2.560147 0.512316 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.327839 0.000000 + 3 C 2.310630 1.442634 0.000000 + 4 O 1.398432 2.175038 2.272418 0.000000 + 5 C 2.281820 2.208816 1.373088 1.421722 0.000000 + 6 H 3.243789 3.293901 2.308676 2.077484 1.085200 + 7 C 2.407940 1.475237 2.629806 3.576843 3.653640 + 8 C 2.955512 2.485500 3.728914 4.253624 4.561445 + 9 C 3.563555 2.505977 3.259642 4.604893 4.477254 + 10 C 4.299798 3.769551 4.948052 5.627096 5.899225 + 11 H 2.743981 2.674224 3.895705 3.962341 4.443865 + 12 C 4.737931 3.782455 4.604061 5.896716 5.833704 + 13 H 3.825942 2.720312 3.074161 4.618293 4.302800 + 14 C 5.037420 4.277380 5.305677 6.327693 6.437601 + 15 H 4.992726 4.635594 5.836692 6.317644 6.687644 + 16 H 5.653933 4.654250 5.312858 6.740693 6.584862 + 17 H 6.098504 5.363276 6.371319 7.404429 7.519830 + 18 C 3.739696 2.645463 1.471999 3.700358 2.538382 + 19 C 4.517440 3.333756 2.491022 4.669033 3.568205 + 20 C 4.680699 3.692933 2.497127 4.451950 3.250144 + 21 C 5.880463 4.663334 3.773357 5.989374 4.800120 + 22 H 4.296982 3.188112 2.692208 4.609856 3.706492 + 23 C 6.008059 4.927712 3.778640 5.823075 4.569849 + 24 H 4.595870 3.826185 2.701577 4.210384 3.143440 + 25 C 6.516062 5.325164 4.277815 6.478075 5.210537 + 26 H 6.610213 5.394008 4.641941 6.804387 5.664223 + 27 H 6.810111 5.795814 4.648786 6.541840 5.314246 + 28 H 7.596994 6.391784 5.364580 7.559757 6.277410 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.732614 0.000000 + 8 C 5.619227 1.403456 0.000000 + 9 C 5.507529 1.401213 2.422029 0.000000 + 10 C 6.963178 2.426090 1.395032 2.794082 0.000000 + 11 H 5.435613 2.149770 1.084595 3.399616 2.161493 + 12 C 6.872679 2.423864 2.792493 1.395013 2.417963 + 13 H 5.242248 2.155137 3.404858 1.085068 3.879140 + 14 C 7.506499 2.802266 2.419508 2.420460 1.397055 + 15 H 7.728275 3.408118 2.151346 3.879709 1.085631 + 16 H 7.583136 3.405240 3.877977 2.150514 3.402818 + 17 H 8.586042 3.888169 3.403714 3.403881 2.157148 + 18 C 3.107244 3.318776 4.475944 3.459581 5.466547 + 19 C 4.120732 3.592524 4.470784 3.696486 5.265499 + 20 C 3.537492 4.368796 5.655316 4.195186 6.575603 + 21 C 5.203541 4.769723 5.634277 4.571265 6.227308 + 22 H 4.354941 3.292964 3.863083 3.672715 4.644191 + 23 C 4.756135 5.379681 6.614061 4.984564 7.368665 + 24 H 3.320875 4.670263 6.017061 4.525628 7.006935 + 25 C 5.471095 5.548696 6.606478 5.147907 7.216724 + 26 H 6.076802 5.326836 5.987291 5.136960 6.422205 + 27 H 5.385345 6.274362 7.561309 5.778446 8.295886 + 28 H 6.482957 6.531794 7.550219 6.028484 8.055248 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.877009 0.000000 + 13 H 4.293260 2.155246 0.000000 + 14 C 3.407378 1.397127 3.404349 0.000000 + 15 H 2.489360 3.403027 4.964763 2.156926 0.000000 + 16 H 4.962475 1.085491 2.478166 2.156778 4.301737 + 17 H 4.306672 2.156399 4.300723 1.085906 2.486601 + 18 C 4.842354 4.670200 3.038454 5.548309 6.407123 + 19 C 4.856385 4.624114 3.526631 5.331210 6.115853 + 20 C 6.104621 5.372147 3.444291 6.457127 7.576854 + 21 C 6.113333 5.283079 4.265968 6.070692 7.067542 + 22 H 4.132142 4.483968 3.819043 4.914770 5.377910 + 23 C 7.145511 5.949874 4.200224 7.080537 8.364000 + 24 H 6.429949 5.778170 3.684900 6.907658 8.026109 + 25 C 7.150989 5.909999 4.562186 6.907852 8.139002 + 26 H 6.449936 5.635260 4.987585 6.259375 7.158565 + 27 H 8.119545 6.712031 4.885072 7.922995 9.316920 + 28 H 8.128924 6.649427 5.432693 7.647308 8.955841 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485199 0.000000 + 18 C 5.167328 6.530725 0.000000 + 19 C 5.112410 6.215680 1.403241 0.000000 + 20 C 5.642610 7.393074 1.402208 2.421205 0.000000 + 21 C 5.535166 6.819830 2.427423 1.395979 2.793474 + 22 H 5.132070 5.789341 2.153994 1.085626 3.402556 + 23 C 6.029549 7.908221 2.428012 2.794255 1.397245 + 24 H 6.039477 7.871483 2.152800 3.402832 1.086297 + 25 C 5.979131 7.646392 2.805827 2.421630 2.421531 + 26 H 5.864539 6.895963 3.409456 2.152507 3.879382 + 27 H 6.673237 8.719789 3.409614 3.880008 2.153540 + 28 H 6.592232 8.294091 3.892595 3.406193 3.406617 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.159110 0.000000 + 23 C 2.418281 3.879863 0.000000 + 24 H 3.879749 4.294975 2.161282 0.000000 + 25 C 1.397801 3.407671 1.397144 3.408522 0.000000 + 26 H 1.085912 2.484741 3.403230 4.965651 2.157183 + 27 H 3.403524 4.965611 1.085757 2.487032 2.156987 + 28 H 2.158123 4.305931 2.157842 4.307600 1.086771 + 26 27 28 + 26 H 0.000000 + 27 H 4.302206 0.000000 + 28 H 2.486285 2.486837 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.290266 2.487830 -0.142510 + 2 6 0 -0.747120 1.277029 -0.096561 + 3 6 0 0.687633 1.309000 0.050589 + 4 8 0 -0.221549 3.387544 -0.079502 + 5 6 0 0.961168 2.647036 0.192748 + 6 1 0 1.812141 3.304900 0.336684 + 7 6 0 -1.643379 0.105930 -0.136184 + 8 6 0 -2.769578 0.072082 0.700606 + 9 6 0 -1.393578 -0.969824 -0.998594 + 10 6 0 -3.630006 -1.025708 0.675372 + 11 1 0 -2.959775 0.911771 1.360223 + 12 6 0 -2.254057 -2.067667 -1.018036 + 13 1 0 -0.527395 -0.944146 -1.651617 + 14 6 0 -3.372093 -2.099123 -0.180796 + 15 1 0 -4.499370 -1.044078 1.325344 + 16 1 0 -2.053119 -2.896591 -1.689452 + 17 1 0 -4.039516 -2.955551 -0.197150 + 18 6 0 1.664796 0.209607 0.107745 + 19 6 0 1.605841 -0.729809 1.148470 + 20 6 0 2.663436 0.090133 -0.869307 + 21 6 0 2.529239 -1.775183 1.205803 + 22 1 0 0.831862 -0.638125 1.904204 + 23 6 0 3.587346 -0.956291 -0.808621 + 24 1 0 2.708496 0.818522 -1.673957 + 25 6 0 3.520571 -1.891462 0.227239 + 26 1 0 2.476061 -2.497789 2.014641 + 27 1 0 4.356032 -1.041662 -1.570659 + 28 1 0 4.237535 -2.706928 0.272492 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6489872 0.3899511 0.2727136 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1068.4385005327 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1068.4229114228 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.649429424 A.U. after 16 cycles + Convg = 0.5812D-08 -V/T = 2.0072 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1867590897D+00 E2= -0.1041742673D+00 + alpha-beta T2 = 0.9451849997D+00 E2= -0.5466830630D+00 + beta-beta T2 = 0.1867590897D+00 E2= -0.1041742673D+00 + E2(B2PLYPD) = -0.7550315975D+00 E(B2PLYPD) = -0.70740446102150D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.64D-03 Max=6.87D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.64D-04 Max=1.79D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.45D-04 Max=2.11D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.61D-04 Max=8.48D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.45D-04 Max=3.95D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.78D-05 Max=1.18D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.14D-05 Max=5.38D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.37D-06 Max=2.24D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=9.03D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=2.24D-06 Max=8.06D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=9.04D-07 Max=2.85D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=5.04D-07 Max=1.55D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.62D-07 Max=4.11D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=8.10D-08 Max=2.61D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.52D-08 Max=9.87D-07 + LinEq1: Iter= 15 NonCon= 1 RMS=1.54D-08 Max=3.31D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=5.60D-09 Max=9.75D-08 + LinEq1: Iter= 17 NonCon= 1 RMS=1.76D-09 Max=3.13D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=8.07D-10 Max=2.02D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=3.77D-10 Max=1.16D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=1.92D-10 Max=5.01D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=9.07D-11 Max=2.35D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=3.12D-11 Max=4.95D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.013828405 -0.003598488 -0.007947048 + 2 6 -0.005662298 0.002115973 -0.000011481 + 3 6 0.001903338 0.019305752 0.007907903 + 4 8 0.025001873 -0.020454151 0.028867153 + 5 6 -0.036754108 0.017669576 -0.031883801 + 6 1 0.001783151 -0.008961660 -0.000593376 + 7 6 0.000606476 -0.001265176 0.001025095 + 8 6 -0.000203565 -0.000124721 -0.000956665 + 9 6 0.002016461 -0.000674870 0.000976823 + 10 6 0.000273553 0.000491421 -0.000286075 + 11 1 -0.000062845 -0.000042616 0.000128567 + 12 6 -0.000028340 0.000204941 0.000117096 + 13 1 0.000457199 0.000070789 0.000212581 + 14 6 0.000050773 -0.000073152 -0.000251776 + 15 1 0.000174300 0.000022580 -0.000029045 + 16 1 -0.000031490 0.000103043 0.000014008 + 17 1 0.000172844 0.000274451 0.000046687 + 18 6 -0.002538904 -0.004472302 0.003611500 + 19 6 0.000456533 -0.002731929 -0.001454839 + 20 6 0.000601246 0.000457855 0.000410175 + 21 6 -0.000731533 0.000539977 0.000075180 + 22 1 0.000155241 -0.000088331 -0.000197971 + 23 6 -0.000574562 0.000452405 0.000438405 + 24 1 -0.000162752 -0.000493318 0.000146944 + 25 6 0.000135240 0.000190215 -0.000122990 + 26 1 0.000010046 0.000251662 -0.000243036 + 27 1 -0.000217989 0.000087101 0.000121167 + 28 1 -0.000658292 0.000742972 -0.000121183 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.036754108 RMS 0.008052390 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.059403059 RMS 0.008757090 + Search for a local minimum. + Step number 9 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 9 7 + DE= 2.62D-03 DEPred=-2.04D-02 R=-1.28D-01 + Trust test=-1.28D-01 RLast= 2.60D-01 DXMaxT set to 2.56D-01 + Use linear search instead of GDIIS. + Quartic linear search produced a step of -0.62014. + Iteration 1 RMS(Cart)= 0.05986414 RMS(Int)= 0.00241128 + Iteration 2 RMS(Cart)= 0.00260703 RMS(Int)= 0.00023041 + Iteration 3 RMS(Cart)= 0.00001409 RMS(Int)= 0.00023005 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023005 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.50925 -0.02562 0.01351 0.00000 0.01376 2.52301 + R2 2.64265 -0.01786 0.00270 0.00000 0.00229 2.64494 + R3 2.72618 0.01226 0.01078 0.00000 0.01154 2.73772 + R4 2.78779 -0.00115 -0.00176 0.00000 -0.00176 2.78604 + R5 2.59476 -0.01188 0.00497 0.00000 0.00483 2.59959 + R6 2.78168 0.00141 0.00362 0.00000 0.00362 2.78530 + R7 3.92588 -0.03308 -0.03668 0.00000 -0.03723 3.88865 + R8 2.05073 0.02097 0.01382 0.00000 0.01425 2.06498 + R9 2.65215 -0.00091 0.00067 0.00000 0.00067 2.65282 + R10 2.64791 -0.00007 -0.00101 0.00000 -0.00101 2.64690 + R11 2.63623 -0.00066 0.00145 0.00000 0.00145 2.63768 + R12 2.04959 0.00006 0.00020 0.00000 0.00020 2.04979 + R13 2.63619 -0.00052 0.00125 0.00000 0.00125 2.63744 + R14 2.05048 0.00026 0.00058 0.00000 0.00058 2.05106 + R15 2.64005 0.00011 0.00001 0.00000 0.00001 2.64006 + R16 2.05154 -0.00016 0.00045 0.00000 0.00045 2.05199 + R17 2.64019 -0.00020 0.00099 0.00000 0.00099 2.64118 + R18 2.05128 -0.00010 0.00018 0.00000 0.00018 2.05146 + R19 2.05206 -0.00032 0.00084 0.00000 0.00084 2.05290 + R20 2.65174 -0.00004 0.00055 0.00000 0.00055 2.65229 + R21 2.64979 -0.00081 0.00126 0.00000 0.00126 2.65104 + R22 2.63802 -0.00159 0.00345 0.00000 0.00345 2.64147 + R23 2.05154 -0.00025 0.00079 0.00000 0.00079 2.05233 + R24 2.64041 -0.00143 0.00366 0.00000 0.00366 2.64407 + R25 2.05280 -0.00044 0.00119 0.00000 0.00119 2.05399 + R26 2.64146 -0.00052 0.00141 0.00000 0.00141 2.64287 + R27 2.05208 -0.00035 0.00098 0.00000 0.00098 2.05305 + R28 2.64022 -0.00078 0.00145 0.00000 0.00145 2.64167 + R29 2.05178 -0.00025 0.00070 0.00000 0.00070 2.05248 + R30 2.05370 -0.00100 0.00260 0.00000 0.00260 2.05630 + A1 1.84679 -0.03286 -0.02357 0.00000 -0.02261 1.82418 + A2 1.97157 -0.01211 0.01115 0.00000 0.01264 1.98421 + A3 2.06511 0.01187 -0.01434 0.00000 -0.01506 2.05005 + A4 2.24535 0.00016 0.00236 0.00000 0.00165 2.24700 + A5 1.80316 -0.00995 -0.02897 0.00000 -0.02799 1.77517 + A6 2.27525 -0.00231 0.02544 0.00000 0.02504 2.30029 + A7 2.20377 0.01269 0.00415 0.00000 0.00375 2.20751 + A8 2.08363 0.00227 -0.00332 0.00000 -0.00332 2.08031 + A9 2.11493 -0.00318 0.00355 0.00000 0.00355 2.11848 + A10 2.08462 0.00092 -0.00023 0.00000 -0.00023 2.08438 + A11 2.09801 -0.00060 0.00097 0.00000 0.00097 2.09898 + A12 2.07677 0.00042 -0.00070 0.00000 -0.00070 2.07607 + A13 2.10840 0.00018 -0.00027 0.00000 -0.00027 2.10813 + A14 2.09763 -0.00040 -0.00049 0.00000 -0.00049 2.09714 + A15 2.08812 -0.00003 0.00038 0.00000 0.00038 2.08850 + A16 2.09744 0.00043 0.00011 0.00000 0.00011 2.09755 + A17 2.09653 0.00014 -0.00067 0.00000 -0.00067 2.09586 + A18 2.09024 -0.00012 0.00064 0.00000 0.00064 2.09088 + A19 2.09641 -0.00003 0.00004 0.00000 0.00004 2.09645 + A20 2.09783 -0.00023 0.00103 0.00000 0.00103 2.09887 + A21 2.08910 0.00010 -0.00061 0.00000 -0.00061 2.08849 + A22 2.09625 0.00014 -0.00043 0.00000 -0.00043 2.09582 + A23 2.09172 0.00018 -0.00061 0.00000 -0.00061 2.09111 + A24 2.09640 -0.00013 0.00022 0.00000 0.00022 2.09662 + A25 2.09506 -0.00005 0.00039 0.00000 0.00039 2.09545 + A26 2.09545 0.00204 -0.00155 0.00000 -0.00155 2.09389 + A27 2.10523 -0.00197 0.00241 0.00000 0.00241 2.10764 + A28 2.08250 -0.00007 -0.00086 0.00000 -0.00085 2.08165 + A29 2.09901 0.00011 0.00031 0.00000 0.00031 2.09932 + A30 2.08255 -0.00003 -0.00059 0.00000 -0.00059 2.08196 + A31 2.10161 -0.00008 0.00027 0.00000 0.00027 2.10188 + A32 2.09957 -0.00003 0.00071 0.00000 0.00071 2.10028 + A33 2.08122 0.00005 -0.00099 0.00000 -0.00099 2.08023 + A34 2.10239 -0.00002 0.00028 0.00000 0.00028 2.10267 + A35 2.09747 -0.00028 0.00084 0.00000 0.00084 2.09831 + A36 2.09037 0.00011 0.00012 0.00000 0.00012 2.09049 + A37 2.09535 0.00017 -0.00096 0.00000 -0.00096 2.09439 + A38 2.09657 0.00002 0.00018 0.00000 0.00018 2.09676 + A39 2.09040 -0.00011 0.00062 0.00000 0.00062 2.09103 + A40 2.09621 0.00008 -0.00080 0.00000 -0.00080 2.09540 + A41 2.09123 0.00025 -0.00120 0.00000 -0.00120 2.09003 + A42 2.09572 -0.00007 0.00046 0.00000 0.00046 2.09618 + A43 2.09623 -0.00018 0.00074 0.00000 0.00074 2.09697 + A44 3.81258 -0.05940 -0.00995 0.00000 -0.01065 3.80193 + A45 0.09917 0.00001 -0.04618 0.00000 -0.04618 0.05299 + D1 0.03963 -0.02580 -0.04691 0.00000 -0.04689 -0.00726 + D2 3.13411 -0.02733 -0.06054 0.00000 -0.06056 3.07354 + D3 0.07711 -0.02012 -0.07001 0.00000 -0.07003 0.00709 + D4 -3.11133 -0.00988 -0.04472 0.00000 -0.04465 3.12721 + D5 -3.01137 -0.01873 -0.05390 0.00000 -0.05397 -3.06534 + D6 0.08337 -0.00850 -0.02861 0.00000 -0.02859 0.05478 + D7 -0.82872 0.00284 -0.00531 0.00000 -0.00532 -0.83403 + D8 2.30763 0.00316 -0.00489 0.00000 -0.00490 2.30274 + D9 2.25732 0.00075 -0.02115 0.00000 -0.02115 2.23617 + D10 -0.88951 0.00107 -0.02073 0.00000 -0.02073 -0.91024 + D11 -1.08937 -0.00404 -0.02817 0.00000 -0.02813 -1.11751 + D12 2.05540 -0.00439 -0.03120 0.00000 -0.03117 2.02424 + D13 1.99566 0.00765 0.00230 0.00000 0.00227 1.99793 + D14 -1.14275 0.00731 -0.00073 0.00000 -0.00077 -1.14351 + D15 3.13950 -0.00007 0.00119 0.00000 0.00120 3.14070 + D16 0.00228 0.00007 0.00100 0.00000 0.00100 0.00328 + D17 0.00306 -0.00037 0.00077 0.00000 0.00077 0.00383 + D18 -3.13416 -0.00023 0.00057 0.00000 0.00057 -3.13359 + D19 3.14036 0.00002 -0.00182 0.00000 -0.00182 3.13855 + D20 -0.00171 0.00005 -0.00060 0.00000 -0.00060 -0.00231 + D21 -0.00647 0.00034 -0.00140 0.00000 -0.00140 -0.00788 + D22 3.13464 0.00037 -0.00019 0.00000 -0.00019 3.13445 + D23 0.00339 0.00016 0.00040 0.00000 0.00040 0.00379 + D24 -3.14099 0.00010 0.00029 0.00000 0.00029 -3.14070 + D25 3.14053 0.00002 0.00060 0.00000 0.00060 3.14113 + D26 -0.00385 -0.00004 0.00049 0.00000 0.00049 -0.00336 + D27 0.00346 -0.00010 0.00088 0.00000 0.00088 0.00434 + D28 3.14132 -0.00009 0.00096 0.00000 0.00096 -3.14091 + D29 -3.13765 -0.00013 -0.00034 0.00000 -0.00034 -3.13799 + D30 0.00021 -0.00012 -0.00026 0.00000 -0.00026 -0.00005 + D31 -0.00644 0.00009 -0.00093 0.00000 -0.00093 -0.00736 + D32 3.13685 -0.00004 -0.00027 0.00000 -0.00027 3.13658 + D33 3.13795 0.00015 -0.00082 0.00000 -0.00082 3.13714 + D34 -0.00195 0.00002 -0.00016 0.00000 -0.00016 -0.00211 + D35 0.00302 -0.00012 0.00029 0.00000 0.00029 0.00331 + D36 -3.14026 0.00001 -0.00036 0.00000 -0.00036 -3.14063 + D37 -3.13483 -0.00013 0.00022 0.00000 0.00022 -3.13461 + D38 0.00507 0.00000 -0.00044 0.00000 -0.00044 0.00464 + D39 3.14004 0.00001 -0.00468 0.00000 -0.00468 3.13536 + D40 0.00457 -0.00010 -0.00293 0.00000 -0.00294 0.00164 + D41 -0.00469 0.00035 -0.00169 0.00000 -0.00169 -0.00638 + D42 -3.14016 0.00024 0.00006 0.00000 0.00006 -3.14010 + D43 -3.14136 -0.00004 0.00635 0.00000 0.00635 -3.13501 + D44 -0.00224 0.00000 0.00531 0.00000 0.00531 0.00307 + D45 0.00339 -0.00039 0.00334 0.00000 0.00334 0.00673 + D46 -3.14068 -0.00035 0.00230 0.00000 0.00230 -3.13838 + D47 0.00187 -0.00009 -0.00066 0.00000 -0.00066 0.00121 + D48 -3.14135 -0.00012 0.00077 0.00000 0.00077 -3.14059 + D49 3.13727 0.00002 -0.00243 0.00000 -0.00243 3.13484 + D50 -0.00595 -0.00001 -0.00100 0.00000 -0.00100 -0.00695 + D51 0.00073 0.00017 -0.00264 0.00000 -0.00264 -0.00191 + D52 3.13973 0.00011 -0.00119 0.00000 -0.00119 3.13855 + D53 -3.13836 0.00013 -0.00158 0.00000 -0.00158 -3.13994 + D54 0.00065 0.00007 -0.00013 0.00000 -0.00013 0.00052 + D55 0.00229 -0.00013 0.00139 0.00000 0.00139 0.00367 + D56 -3.13973 -0.00002 0.00066 0.00000 0.00066 -3.13907 + D57 -3.13767 -0.00010 -0.00004 0.00000 -0.00004 -3.13772 + D58 0.00350 0.00001 -0.00077 0.00000 -0.00077 0.00273 + D59 -0.00358 0.00009 0.00026 0.00000 0.00026 -0.00332 + D60 3.13843 -0.00002 0.00099 0.00000 0.00099 3.13942 + D61 3.14061 0.00015 -0.00120 0.00000 -0.00120 3.13941 + D62 -0.00056 0.00004 -0.00047 0.00000 -0.00047 -0.00103 + Item Value Threshold Converged? + Maximum Force 0.059403 0.000450 NO + RMS Force 0.008757 0.000300 NO + Maximum Displacement 0.243223 0.001800 NO + RMS Displacement 0.060871 0.001200 NO + Predicted change in Energy=-1.472360D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.413644 2.371417 -0.225360 + 2 6 0 -0.807775 1.183132 -0.166676 + 3 6 0 0.623600 1.269208 0.039738 + 4 8 0 -0.382161 3.300395 -0.046363 + 5 6 0 0.814447 2.629814 0.108510 + 6 1 0 1.653897 3.314615 0.251528 + 7 6 0 -1.659374 -0.018340 -0.236126 + 8 6 0 -2.802672 -0.095046 0.574841 + 9 6 0 -1.354134 -1.079885 -1.097436 + 10 6 0 -3.625273 -1.221646 0.526250 + 11 1 0 -3.035838 0.734664 1.233473 + 12 6 0 -2.176222 -2.206949 -1.139919 + 13 1 0 -0.474786 -1.021716 -1.731001 + 14 6 0 -3.311332 -2.281668 -0.327901 + 15 1 0 -4.508234 -1.272681 1.156237 + 16 1 0 -1.931721 -3.025304 -1.810003 + 17 1 0 -3.948506 -3.160839 -0.362872 + 18 6 0 1.660182 0.230738 0.179409 + 19 6 0 1.626981 -0.650736 1.271109 + 20 6 0 2.686712 0.109519 -0.769059 + 21 6 0 2.602473 -1.642743 1.405993 + 22 1 0 0.831616 -0.558047 2.004798 + 23 6 0 3.661752 -0.884573 -0.632005 + 24 1 0 2.712871 0.794775 -1.612354 + 25 6 0 3.620170 -1.763386 0.454327 + 26 1 0 2.568342 -2.321265 2.253797 + 27 1 0 4.451037 -0.972461 -1.372934 + 28 1 0 4.377195 -2.537855 0.560030 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.335119 0.000000 + 3 C 2.331417 1.448741 0.000000 + 4 O 1.399642 2.162967 2.268191 0.000000 + 5 C 2.267736 2.190940 1.375645 1.380411 0.000000 + 6 H 3.244511 3.282978 2.300012 2.057784 1.092741 + 7 C 2.402381 1.474306 2.635498 3.561079 3.640231 + 8 C 2.941625 2.482580 3.726509 4.215897 4.552568 + 9 C 3.560273 2.507203 3.274574 4.608290 4.463061 + 10 C 4.285595 3.768475 4.949139 5.594151 5.892314 + 11 H 2.727391 2.669421 3.886158 3.906783 4.436420 + 12 C 4.730685 3.783186 4.616737 5.894520 5.822109 + 13 H 3.829068 2.723848 3.096821 4.639744 4.287142 + 14 C 5.026225 4.277690 5.312963 6.310209 6.429242 + 15 H 4.976418 4.634060 5.834680 6.275647 6.682673 + 16 H 5.648371 4.655611 5.328606 6.747298 6.572859 + 17 H 6.086895 5.364026 6.378994 7.386917 7.512628 + 18 C 3.767592 2.667890 1.473916 3.693905 2.544771 + 19 C 4.540730 3.370213 2.491833 4.624264 3.574053 + 20 C 4.714309 3.704990 2.501092 4.485751 3.259968 + 21 C 5.907959 4.699856 3.776512 5.954157 4.809911 + 22 H 4.312372 3.230264 2.691392 4.535206 3.709267 + 23 C 6.043714 4.946576 3.784228 5.848946 4.583277 + 24 H 4.630084 3.825670 2.705466 4.278982 3.151627 + 25 C 6.549645 5.354839 4.283449 6.473887 5.224163 + 26 H 6.635035 5.434856 4.644952 6.752723 5.673763 + 27 H 6.847841 5.810055 4.655105 6.586114 5.328776 + 28 H 7.632274 6.423220 5.371583 7.556742 6.293000 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.724845 0.000000 + 8 C 5.620616 1.403810 0.000000 + 9 C 5.493595 1.400680 2.421711 0.000000 + 10 C 6.965829 2.427740 1.395802 2.795447 0.000000 + 11 H 5.441872 2.149741 1.084703 3.399096 2.162117 + 12 C 6.862478 2.423631 2.791591 1.395674 2.417993 + 13 H 5.221635 2.155148 3.405096 1.085376 3.880815 + 14 C 7.503840 2.803577 2.419710 2.422208 1.397061 + 15 H 7.735220 3.409992 2.152623 3.881309 1.085867 + 16 H 7.569751 3.404863 3.877171 2.150817 3.402849 + 17 H 8.584632 3.889922 3.404604 3.405983 2.157658 + 18 C 3.084726 3.354722 4.492168 3.526211 5.492336 + 19 C 4.094420 3.670397 4.518342 3.831608 5.335441 + 20 C 3.518656 4.380506 5.655198 4.225039 6.579589 + 21 C 5.177642 4.847533 5.683465 4.715792 6.303657 + 22 H 4.329851 3.393826 3.932836 3.830623 4.742397 + 23 C 4.737646 5.405689 6.623339 5.041219 7.386198 + 24 H 3.308334 4.655286 5.999735 4.507773 6.986534 + 25 C 5.449169 5.603168 6.637076 5.255363 7.266024 + 26 H 6.050490 5.420034 6.051673 5.306374 6.523377 + 27 H 5.370465 6.288069 7.561745 5.812697 8.300348 + 28 H 6.462424 6.589537 7.584064 6.141743 8.110058 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.876212 0.000000 + 13 H 4.293246 2.156163 0.000000 + 14 C 3.407645 1.397652 3.406195 0.000000 + 15 H 2.490652 3.403449 4.966671 2.157149 0.000000 + 16 H 4.961772 1.085586 2.478561 2.157069 4.302172 + 17 H 4.307694 2.157475 4.302831 1.086350 2.487193 + 18 C 4.839173 4.732963 3.126723 5.593344 6.423691 + 19 C 4.864425 4.764368 3.683438 5.440929 6.167728 + 20 C 6.094959 5.399231 3.492864 6.472166 7.575255 + 21 C 6.121468 5.443887 4.438009 6.195780 7.124708 + 22 H 4.150089 4.653516 3.984705 5.057309 5.453875 + 23 C 7.138603 6.007378 4.282237 7.118164 8.372402 + 24 H 6.414826 5.756455 3.670814 6.885154 8.005237 + 25 C 7.151906 6.027978 4.700468 6.994727 8.173396 + 26 H 6.464255 5.834489 5.179583 6.421627 7.237547 + 27 H 8.109311 6.745281 4.939066 7.941063 9.314256 + 28 H 8.131173 6.778392 5.575771 7.743868 8.994830 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485957 0.000000 + 18 C 5.240356 6.576796 0.000000 + 19 C 5.272209 6.329026 1.403534 0.000000 + 20 C 5.678081 7.408533 1.402872 2.421426 0.000000 + 21 C 5.728264 6.953331 2.429475 1.397804 2.794346 + 22 H 5.317527 5.935483 2.154240 1.086047 3.403133 + 23 C 6.103880 7.947946 2.430761 2.795857 1.399181 + 24 H 6.017001 7.847422 2.153301 3.403383 1.086925 + 25 C 6.127244 7.739867 2.809566 2.424443 2.424003 + 26 H 6.104155 7.072563 3.411827 2.154647 3.880771 + 27 H 6.718987 8.738509 3.412672 3.881979 2.155966 + 28 H 6.757002 8.399831 3.897710 3.410356 3.410689 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.161265 0.000000 + 23 C 2.418746 3.881884 0.000000 + 24 H 3.881249 4.295700 2.163717 0.000000 + 25 C 1.398546 3.410694 1.397912 3.411531 0.000000 + 26 H 1.086430 2.487400 3.404040 4.967667 2.157699 + 27 H 3.404248 4.968000 1.086126 2.490315 2.157495 + 28 H 2.160213 4.310236 2.160127 4.312267 1.088147 + 26 27 28 + 26 H 0.000000 + 27 H 4.303138 0.000000 + 28 H 2.487511 2.488425 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.320548 2.473606 -0.130453 + 2 6 0 -0.759172 1.262373 -0.112712 + 3 6 0 0.683556 1.291383 0.015905 + 4 8 0 -0.245445 3.360520 -0.001864 + 5 6 0 0.930748 2.642967 0.083114 + 6 1 0 1.802777 3.293613 0.184645 + 7 6 0 -1.659475 0.095289 -0.143521 + 8 6 0 -2.759229 0.055692 0.728062 + 9 6 0 -1.443011 -0.969716 -1.027157 + 10 6 0 -3.626547 -1.037879 0.716991 + 11 1 0 -2.923808 0.888024 1.403870 + 12 6 0 -2.309504 -2.063824 -1.032160 + 13 1 0 -0.597720 -0.940003 -1.707334 + 14 6 0 -3.400954 -2.101760 -0.159962 + 15 1 0 -4.475359 -1.060293 1.393838 + 16 1 0 -2.133793 -2.885147 -1.719947 + 17 1 0 -4.072875 -2.955365 -0.165917 + 18 6 0 1.684915 0.212532 0.092010 + 19 6 0 1.676632 -0.676457 1.178075 + 20 6 0 2.652989 0.060057 -0.911800 + 21 6 0 2.618588 -1.706483 1.253038 + 22 1 0 0.926446 -0.559539 1.954638 + 23 6 0 3.594531 -0.972055 -0.834660 + 24 1 0 2.660068 0.751094 -1.750741 + 25 6 0 3.577697 -1.858014 0.246520 + 26 1 0 2.604062 -2.390524 2.096961 + 27 1 0 4.338444 -1.083878 -1.618088 + 28 1 0 4.308573 -2.661994 0.305690 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6524211 0.3812757 0.2710052 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1066.2824352365 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1066.2670699783 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.654744661 A.U. after 13 cycles + Convg = 0.7074D-08 -V/T = 2.0072 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1863430242D+00 E2= -0.1040647253D+00 + alpha-beta T2 = 0.9424533401D+00 E2= -0.5460288762D+00 + beta-beta T2 = 0.1863430242D+00 E2= -0.1040647253D+00 + E2(B2PLYPD) = -0.7541583269D+00 E(B2PLYPD) = -0.70740890298767D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.61D-03 Max=6.40D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.38D-04 Max=1.86D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.26D-04 Max=1.97D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.50D-04 Max=8.54D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.36D-04 Max=3.86D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.46D-05 Max=1.17D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.07D-05 Max=4.38D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.37D-06 Max=2.17D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.56D-06 Max=1.03D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.21D-06 Max=7.52D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-06 Max=3.38D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=4.91D-07 Max=1.82D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-07 Max=4.36D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=8.59D-08 Max=2.32D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.49D-08 Max=8.54D-07 + LinEq1: Iter= 15 NonCon= 1 RMS=1.44D-08 Max=3.06D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=5.33D-09 Max=9.95D-08 + LinEq1: Iter= 17 NonCon= 1 RMS=1.74D-09 Max=4.69D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=7.87D-10 Max=2.12D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=3.68D-10 Max=1.33D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=1.86D-10 Max=6.80D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=8.69D-11 Max=2.95D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.92D-11 Max=5.64D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.020416807 -0.011044851 0.004132473 + 2 6 -0.006817941 0.000523881 0.002213042 + 3 6 -0.006568529 0.023702441 -0.001975646 + 4 8 0.016790194 -0.008184984 0.001339119 + 5 6 -0.018562964 0.012306642 -0.004934346 + 6 1 -0.003126440 -0.010594399 -0.000232257 + 7 6 0.000279562 -0.002148935 0.000615159 + 8 6 -0.000786612 -0.000644977 -0.000937856 + 9 6 0.001725456 -0.001515401 0.000975580 + 10 6 0.000671856 0.000882847 -0.000205849 + 11 1 -0.000034625 -0.000150255 0.000018675 + 12 6 0.000111338 0.000237702 0.000062618 + 13 1 0.000352633 0.000073090 0.000293416 + 14 6 0.000315471 0.000023749 -0.000526674 + 15 1 0.000336257 0.000071435 -0.000091809 + 16 1 -0.000079791 0.000110789 0.000054034 + 17 1 0.000391562 0.000505413 0.000019579 + 18 6 -0.003497909 -0.004434196 0.000128345 + 19 6 0.000759640 -0.003087214 -0.001357974 + 20 6 0.001360898 -0.000622361 0.000428629 + 21 6 -0.001090717 0.001127465 -0.000355587 + 22 1 0.000401347 -0.000177714 -0.000308145 + 23 6 -0.001216414 0.001458166 0.000870867 + 24 1 -0.000128165 -0.000968103 0.000339822 + 25 6 -0.000073328 0.000374804 -0.000049649 + 26 1 -0.000105078 0.000552717 -0.000488915 + 27 1 -0.000456136 0.000213977 0.000227168 + 28 1 -0.001368376 0.001408272 -0.000253820 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.023702441 RMS 0.005215404 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.038720580 RMS 0.005069021 + Search for a local minimum. + Step number 10 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 9 7 10 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00062 0.00661 0.01299 0.01412 0.01505 + Eigenvalues --- 0.01648 0.01862 0.01914 0.02034 0.02049 + Eigenvalues --- 0.02089 0.02090 0.02108 0.02111 0.02123 + Eigenvalues --- 0.02128 0.02131 0.02135 0.02141 0.02141 + Eigenvalues --- 0.02146 0.02156 0.02156 0.02160 0.09230 + Eigenvalues --- 0.15979 0.15996 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 + Eigenvalues --- 0.16106 0.17036 0.21999 0.21999 0.22000 + Eigenvalues --- 0.22001 0.23477 0.23488 0.24857 0.24983 + Eigenvalues --- 0.25207 0.32055 0.35323 0.35344 0.35351 + Eigenvalues --- 0.35358 0.35358 0.35388 0.35391 0.35406 + Eigenvalues --- 0.35439 0.35579 0.37934 0.38803 0.41260 + Eigenvalues --- 0.41510 0.41840 0.41856 0.44137 0.45266 + Eigenvalues --- 0.45327 0.45482 0.45635 0.46214 0.46257 + Eigenvalues --- 0.46702 0.46879 0.52597 0.69395 0.73427 + Eigenvalues --- 0.84524 0.88542 3.211721000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-1.86192613D-02 EMin= 6.24759696D-04 + Quartic linear search produced a step of -0.00089. + Maximum step size ( 0.256) exceeded in Quadratic search. + -- Step size scaled by 0.536 + Iteration 1 RMS(Cart)= 0.06742031 RMS(Int)= 0.00351603 + Iteration 2 RMS(Cart)= 0.00251515 RMS(Int)= 0.00014449 + Iteration 3 RMS(Cart)= 0.00003449 RMS(Int)= 0.00014166 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014166 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.52301 -0.02523 0.00001 -0.02871 -0.02857 2.49444 + R2 2.64494 -0.00798 0.00000 -0.00201 -0.00223 2.64271 + R3 2.73772 -0.00162 0.00001 -0.02528 -0.02487 2.71285 + R4 2.78604 0.00018 0.00000 0.00482 0.00482 2.79085 + R5 2.59959 -0.01065 0.00000 -0.01754 -0.01762 2.58198 + R6 2.78530 -0.00096 0.00000 -0.00184 -0.00184 2.78346 + R7 3.88865 -0.02005 -0.00002 -0.01788 -0.01820 3.87045 + R8 2.06498 0.00664 0.00001 -0.03707 -0.03681 2.02817 + R9 2.65282 -0.00101 0.00000 -0.00357 -0.00357 2.64925 + R10 2.64690 0.00034 0.00000 0.00230 0.00230 2.64920 + R11 2.63768 -0.00135 0.00000 -0.00474 -0.00474 2.63295 + R12 2.04979 -0.00010 0.00000 -0.00046 -0.00046 2.04933 + R13 2.63744 -0.00113 0.00000 -0.00427 -0.00427 2.63317 + R14 2.05106 0.00012 0.00000 -0.00099 -0.00099 2.05008 + R15 2.64006 0.00016 0.00000 -0.00002 -0.00002 2.64004 + R16 2.05199 -0.00033 0.00000 -0.00151 -0.00150 2.05049 + R17 2.64118 -0.00074 0.00000 -0.00297 -0.00297 2.63821 + R18 2.05146 -0.00014 0.00000 -0.00058 -0.00058 2.05088 + R19 2.05290 -0.00064 0.00000 -0.00293 -0.00293 2.04998 + R20 2.65229 -0.00082 0.00000 -0.00293 -0.00293 2.64937 + R21 2.65104 -0.00128 0.00000 -0.00445 -0.00445 2.64659 + R22 2.64147 -0.00327 0.00000 -0.01185 -0.01185 2.62962 + R23 2.05233 -0.00052 0.00000 -0.00255 -0.00255 2.04979 + R24 2.64407 -0.00339 0.00000 -0.01238 -0.01238 2.63169 + R25 2.05399 -0.00088 0.00000 -0.00394 -0.00394 2.05005 + R26 2.64287 -0.00131 0.00000 -0.00493 -0.00493 2.63794 + R27 2.05305 -0.00073 0.00000 -0.00335 -0.00335 2.04971 + R28 2.64167 -0.00147 0.00000 -0.00548 -0.00548 2.63619 + R29 2.05248 -0.00050 0.00000 -0.00229 -0.00229 2.05019 + R30 2.05630 -0.00198 0.00000 -0.00914 -0.00914 2.04716 + A1 1.82418 -0.01080 -0.00001 0.03704 0.03758 1.86176 + A2 1.98421 -0.01308 0.00000 -0.06544 -0.06467 1.91954 + A3 2.05005 0.01472 -0.00001 0.06699 0.06655 2.11661 + A4 2.24700 -0.00160 0.00000 -0.00064 -0.00108 2.24591 + A5 1.77517 0.00044 -0.00002 0.02176 0.02223 1.79741 + A6 2.30029 -0.00883 0.00001 -0.04274 -0.04300 2.25729 + A7 2.20751 0.00840 0.00000 0.02120 0.02093 2.22844 + A8 2.08031 0.00293 0.00000 0.01139 0.01139 2.09170 + A9 2.11848 -0.00366 0.00000 -0.01342 -0.01342 2.10506 + A10 2.08438 0.00073 0.00000 0.00204 0.00203 2.08642 + A11 2.09898 -0.00076 0.00000 -0.00336 -0.00336 2.09562 + A12 2.07607 0.00049 0.00000 0.00241 0.00241 2.07847 + A13 2.10813 0.00027 0.00000 0.00095 0.00095 2.10908 + A14 2.09714 -0.00011 0.00000 0.00082 0.00082 2.09795 + A15 2.08850 -0.00020 0.00000 -0.00107 -0.00107 2.08743 + A16 2.09755 0.00031 0.00000 0.00025 0.00025 2.09780 + A17 2.09586 0.00030 0.00000 0.00171 0.00171 2.09757 + A18 2.09088 -0.00025 0.00000 -0.00177 -0.00177 2.08911 + A19 2.09645 -0.00004 0.00000 0.00005 0.00005 2.09650 + A20 2.09887 -0.00055 0.00000 -0.00332 -0.00332 2.09554 + A21 2.08849 0.00030 0.00000 0.00186 0.00186 2.09035 + A22 2.09582 0.00025 0.00000 0.00147 0.00147 2.09729 + A23 2.09111 0.00039 0.00000 0.00214 0.00214 2.09325 + A24 2.09662 -0.00018 0.00000 -0.00089 -0.00089 2.09573 + A25 2.09545 -0.00021 0.00000 -0.00125 -0.00125 2.09420 + A26 2.09389 0.00094 0.00000 0.00525 0.00525 2.09915 + A27 2.10764 -0.00123 0.00000 -0.00674 -0.00674 2.10090 + A28 2.08165 0.00029 0.00000 0.00149 0.00148 2.08313 + A29 2.09932 -0.00014 0.00000 -0.00044 -0.00044 2.09888 + A30 2.08196 0.00020 0.00000 0.00181 0.00181 2.08377 + A31 2.10188 -0.00007 0.00000 -0.00135 -0.00135 2.10053 + A32 2.10028 -0.00024 0.00000 -0.00106 -0.00106 2.09922 + A33 2.08023 0.00034 0.00000 0.00274 0.00275 2.08297 + A34 2.10267 -0.00010 0.00000 -0.00169 -0.00168 2.10099 + A35 2.09831 -0.00038 0.00000 -0.00235 -0.00235 2.09596 + A36 2.09049 0.00001 0.00000 -0.00073 -0.00073 2.08975 + A37 2.09439 0.00037 0.00000 0.00308 0.00308 2.09747 + A38 2.09676 -0.00008 0.00000 -0.00104 -0.00105 2.09571 + A39 2.09103 -0.00019 0.00000 -0.00162 -0.00162 2.08941 + A40 2.09540 0.00028 0.00000 0.00266 0.00266 2.09806 + A41 2.09003 0.00056 0.00000 0.00344 0.00344 2.09347 + A42 2.09618 -0.00022 0.00000 -0.00121 -0.00121 2.09497 + A43 2.09697 -0.00034 0.00000 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0.00488 0.00297 + D52 3.13855 0.00019 0.00000 0.00212 0.00212 3.14067 + D53 -3.13994 0.00020 0.00000 0.00377 0.00378 -3.13616 + D54 0.00052 0.00005 0.00000 0.00101 0.00101 0.00153 + D55 0.00367 -0.00019 0.00000 -0.00269 -0.00269 0.00098 + D56 -3.13907 -0.00005 0.00000 -0.00109 -0.00109 -3.14016 + D57 -3.13772 -0.00009 0.00000 -0.00036 -0.00036 -3.13808 + D58 0.00273 0.00005 0.00000 0.00124 0.00124 0.00397 + D59 -0.00332 0.00004 0.00000 -0.00007 -0.00007 -0.00340 + D60 3.13942 -0.00010 0.00000 -0.00168 -0.00168 3.13774 + D61 3.13941 0.00019 0.00000 0.00270 0.00271 -3.14107 + D62 -0.00103 0.00005 0.00000 0.00110 0.00110 0.00007 + Item Value Threshold Converged? + Maximum Force 0.038721 0.000450 NO + RMS Force 0.005069 0.000300 NO + Maximum Displacement 0.231593 0.001800 NO + RMS Displacement 0.067702 0.001200 NO + Predicted change in Energy=-7.927865D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.351899 2.414558 -0.171149 + 2 6 0 -0.810855 1.211183 -0.131633 + 3 6 0 0.609953 1.317646 0.044023 + 4 8 0 -0.298381 3.330871 -0.092617 + 5 6 0 0.815191 2.668127 0.074256 + 6 1 0 1.725079 3.222063 0.205209 + 7 6 0 -1.643698 -0.006485 -0.200626 + 8 6 0 -2.798323 -0.107632 0.588038 + 9 6 0 -1.293873 -1.063282 -1.052751 + 10 6 0 -3.589777 -1.252492 0.523478 + 11 1 0 -3.064957 0.716506 1.240536 + 12 6 0 -2.086031 -2.208120 -1.111406 + 13 1 0 -0.402858 -0.984271 -1.666556 + 14 6 0 -3.234036 -2.305461 -0.322957 + 15 1 0 -4.482504 -1.324102 1.136087 + 16 1 0 -1.809167 -3.021554 -1.774353 + 17 1 0 -3.849010 -3.197946 -0.368474 + 18 6 0 1.616885 0.250761 0.175966 + 19 6 0 1.565650 -0.639553 1.257760 + 20 6 0 2.636603 0.117936 -0.774811 + 21 6 0 2.517814 -1.646593 1.382760 + 22 1 0 0.774722 -0.538725 1.993179 + 23 6 0 3.589995 -0.888957 -0.645868 + 24 1 0 2.674706 0.805430 -1.613129 + 25 6 0 3.531211 -1.773605 0.431166 + 26 1 0 2.470483 -2.330356 2.223422 + 27 1 0 4.375467 -0.984061 -1.388180 + 28 1 0 4.271216 -2.558750 0.528663 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.320001 0.000000 + 3 C 2.257959 1.435579 0.000000 + 4 O 1.398462 2.181108 2.212876 0.000000 + 5 C 2.195632 2.192967 1.366323 1.306568 0.000000 + 6 H 3.203358 3.253930 2.212757 2.048153 1.073261 + 7 C 2.438742 1.476855 2.625284 3.599929 3.643521 + 8 C 3.004988 2.491431 3.734129 4.305381 4.585444 + 9 C 3.588309 2.500991 3.239797 4.606674 4.431898 + 10 C 4.351766 3.771110 4.947042 5.676273 5.914119 + 11 H 2.794782 2.684870 3.911263 4.033131 4.497175 + 12 C 4.774116 3.778579 4.586324 5.908810 5.796608 + 13 H 3.832618 2.709698 3.041494 4.594415 4.225409 + 14 C 5.083706 4.274950 5.295076 6.359195 6.425776 + 15 H 5.048478 4.638511 5.839910 6.378508 6.717957 + 16 H 5.686007 4.648786 5.290301 6.742701 6.532770 + 17 H 6.146113 5.359748 6.359487 7.436970 7.507437 + 18 C 3.690012 2.628868 1.472944 3.636958 2.548866 + 19 C 4.458864 3.317139 2.493419 4.589379 3.592300 + 20 C 4.641878 3.673395 2.493412 4.404824 3.246834 + 21 C 5.820847 4.641153 3.770790 5.906169 4.819535 + 22 H 4.234232 3.176643 2.696752 4.525027 3.737353 + 23 C 5.963295 4.903315 3.771696 5.764764 4.568475 + 24 H 4.569698 3.809015 2.696613 4.186771 3.126452 + 25 C 6.461290 5.298985 4.270768 6.402797 5.218538 + 26 H 6.546662 5.371774 4.638886 6.714174 5.687156 + 27 H 6.770117 5.770263 4.639844 6.491685 5.305917 + 28 H 7.539427 6.362062 5.354079 7.480297 6.282582 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.683682 0.000000 + 8 C 5.629795 1.401921 0.000000 + 9 C 5.390800 1.401897 2.422566 0.000000 + 10 C 6.954900 2.421588 1.393295 2.791321 0.000000 + 11 H 5.504013 2.149335 1.084459 3.400522 2.160223 + 12 C 6.763499 2.423298 2.794193 1.393415 2.418124 + 13 H 5.071968 2.155156 3.404400 1.084853 3.876164 + 14 C 7.444817 2.798112 2.418721 2.416576 1.397050 + 15 H 7.750370 3.403195 2.148632 3.876391 1.085071 + 16 H 7.442601 3.405090 3.879466 2.149666 3.402966 + 17 H 8.521508 3.882912 3.401308 3.399081 2.155823 + 18 C 2.973415 3.292324 4.448855 3.421837 5.430457 + 19 C 4.005666 3.581561 4.446991 3.700660 5.243405 + 20 C 3.380372 4.320433 5.607732 4.113535 6.506262 + 21 C 5.071377 4.745023 5.591180 4.560803 6.180320 + 22 H 4.271246 3.308295 3.863537 3.719131 4.660294 + 23 C 4.593770 5.326212 6.553137 4.903887 7.283451 + 24 H 3.169898 4.615515 5.969327 4.422186 6.931369 + 25 C 5.316942 5.504685 6.546990 5.097844 7.140628 + 26 H 5.954676 5.310637 5.947714 5.148705 6.385793 + 27 H 5.220624 6.212590 7.492451 5.679807 8.195828 + 28 H 6.324969 6.483219 7.482639 5.975576 7.968786 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.878577 0.000000 + 13 H 4.293087 2.153850 0.000000 + 14 C 3.406668 1.396081 3.400937 0.000000 + 15 H 2.486851 3.402322 4.961230 2.156513 0.000000 + 16 H 4.963835 1.085278 2.477872 2.156291 4.301015 + 17 H 4.304252 2.154020 4.296666 1.084802 2.485218 + 18 C 4.823885 4.627635 2.999925 5.505872 6.372171 + 19 C 4.825113 4.626891 3.541959 5.320798 6.087986 + 20 C 6.076816 5.275140 3.353862 6.367215 7.510838 + 21 C 6.063975 5.266077 4.274028 6.035508 7.012082 + 22 H 4.109162 4.539739 3.870254 4.955399 5.384222 + 23 C 7.101015 5.845869 4.122349 6.976973 8.278282 + 24 H 6.410541 5.656662 3.560517 6.801133 7.957307 + 25 C 7.096842 5.841382 4.527735 6.827894 8.057208 + 26 H 6.394570 5.647817 5.019956 6.247095 7.109069 + 27 H 8.072297 6.582239 4.786426 7.796494 9.216897 + 28 H 8.065575 6.574751 5.398605 7.557659 8.861204 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.483661 0.000000 + 18 C 5.123438 6.485831 0.000000 + 19 C 5.124161 6.205526 1.401985 0.000000 + 20 C 5.533566 7.295435 1.400516 2.419106 0.000000 + 21 C 5.529977 6.783065 2.422390 1.391535 2.789764 + 22 H 5.199540 5.833332 2.152856 1.084700 3.399937 + 23 C 5.913746 7.794047 2.422299 2.789978 1.392629 + 24 H 5.897196 7.754680 2.151164 3.399998 1.084840 + 25 C 5.911119 7.558826 2.797826 2.415112 2.415085 + 26 H 5.897064 6.885248 3.403362 2.147101 3.874420 + 27 H 6.523051 8.578060 3.403103 3.874888 2.148084 + 28 H 6.518368 8.194602 3.881136 3.396320 3.396417 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.153683 0.000000 + 23 C 2.416385 3.874660 0.000000 + 24 H 3.874582 4.292103 2.155063 0.000000 + 25 C 1.395936 3.400448 1.395013 3.400613 0.000000 + 26 H 1.084659 2.477611 3.400553 4.959233 2.155759 + 27 H 3.401166 4.959564 1.084914 2.479005 2.155497 + 28 H 2.153122 4.295437 2.152160 4.295792 1.083312 + 26 27 28 + 26 H 0.000000 + 27 H 4.299435 0.000000 + 28 H 2.483347 2.482901 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.211437 2.528179 -0.083423 + 2 6 0 -0.738374 1.295860 -0.081462 + 3 6 0 0.692622 1.319900 0.030599 + 4 8 0 -0.105129 3.382664 -0.042990 + 5 6 0 0.975363 2.656179 0.065989 + 6 1 0 1.920185 3.156273 0.161415 + 7 6 0 -1.641270 0.127986 -0.125630 + 8 6 0 -2.763325 0.081458 0.713542 + 9 6 0 -1.390504 -0.935388 -1.004076 + 10 6 0 -3.620608 -1.016117 0.672705 + 11 1 0 -2.953263 0.910538 1.386299 + 12 6 0 -2.248223 -2.032979 -1.038982 + 13 1 0 -0.524801 -0.898459 -1.656841 + 14 6 0 -3.363468 -2.076077 -0.200284 + 15 1 0 -4.487650 -1.045545 1.324434 + 16 1 0 -2.047941 -2.851809 -1.722526 + 17 1 0 -4.029550 -2.931877 -0.227405 + 18 6 0 1.642240 0.196411 0.105187 + 19 6 0 1.588993 -0.703919 1.178561 + 20 6 0 2.609200 0.019102 -0.892307 + 21 6 0 2.487074 -1.764489 1.249345 + 22 1 0 0.838770 -0.568556 1.950194 + 23 6 0 3.508690 -1.041444 -0.817639 + 24 1 0 2.648727 0.714452 -1.724054 + 25 6 0 3.448023 -1.935630 0.251385 + 26 1 0 2.438659 -2.455628 2.083892 + 27 1 0 4.253488 -1.170693 -1.595848 + 28 1 0 4.145870 -2.762379 0.306718 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6443071 0.3972691 0.2766146 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1073.7413144016 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1073.7256508668 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.660006649 A.U. after 14 cycles + Convg = 0.4265D-08 -V/T = 2.0066 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1839239184D+00 E2= -0.1036111821D+00 + alpha-beta T2 = 0.9277092778D+00 E2= -0.5428752931D+00 + beta-beta T2 = 0.1839239184D+00 E2= -0.1036111821D+00 + E2(B2PLYPD) = -0.7500976574D+00 E(B2PLYPD) = -0.70741010430680D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.56D-03 Max=5.58D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=6.73D-04 Max=1.50D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=3.78D-04 Max=1.63D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.28D-04 Max=7.35D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.19D-04 Max=3.17D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=4.82D-05 Max=1.12D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=1.91D-05 Max=4.50D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=8.62D-06 Max=1.85D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.07D-06 Max=9.05D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=2.02D-06 Max=5.91D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=8.59D-07 Max=3.77D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=4.39D-07 Max=1.22D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-07 Max=2.63D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=7.28D-08 Max=2.02D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=2.96D-08 Max=5.58D-07 + LinEq1: Iter= 15 NonCon= 1 RMS=1.06D-08 Max=2.14D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=4.39D-09 Max=9.33D-08 + LinEq1: Iter= 17 NonCon= 1 RMS=1.44D-09 Max=3.43D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=5.89D-10 Max=1.53D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=2.99D-10 Max=6.72D-09 + LinEq1: Iter= 20 NonCon= 1 RMS=1.33D-10 Max=3.86D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=6.56D-11 Max=1.54D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.38D-11 Max=4.06D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.016541197 0.002094601 -0.009354563 + 2 6 0.008599606 0.003110962 0.006570899 + 3 6 0.001760026 -0.003185144 -0.001447095 + 4 8 -0.026400249 0.013233370 0.005319660 + 5 6 0.028607168 -0.023655072 -0.002008703 + 6 1 0.003251553 0.005857395 -0.000126727 + 7 6 -0.000111075 0.002924594 0.000736124 + 8 6 0.000101952 0.001154120 -0.000929367 + 9 6 0.002886918 0.001062752 0.000785350 + 10 6 -0.000448230 -0.000666006 -0.000007699 + 11 1 -0.000108736 0.000152045 0.000108232 + 12 6 -0.000197867 -0.000115175 0.000110275 + 13 1 0.000514322 0.000182151 0.000211087 + 14 6 -0.000492354 0.000023241 0.000263556 + 15 1 -0.000189228 -0.000158156 0.000124411 + 16 1 0.000037074 0.000033577 -0.000009518 + 17 1 -0.000362663 -0.000318166 0.000046841 + 18 6 -0.002505399 0.000838395 0.000376133 + 19 6 -0.001942292 -0.000190532 -0.001193162 + 20 6 -0.000093878 0.001395200 0.000393798 + 21 6 0.000451898 -0.001153790 0.000439935 + 22 1 -0.000464383 0.000262098 0.000214065 + 23 6 0.001710972 -0.000927095 -0.000361831 + 24 1 -0.000354679 0.000334179 -0.000594727 + 25 6 0.000632627 -0.000435185 0.000000386 + 26 1 0.000168309 -0.000490475 0.000341358 + 27 1 0.000445303 -0.000289056 -0.000164648 + 28 1 0.001044502 -0.001074827 0.000155932 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028607168 RMS 0.005858059 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.042512384 RMS 0.006072847 + Search for a local minimum. + Step number 11 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 9 7 10 11 + DE= -1.20D-03 DEPred=-7.93D-03 R= 1.52D-01 + Trust test= 1.52D-01 RLast= 2.56D-01 DXMaxT set to 2.56D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00065 0.00689 0.01367 0.01430 0.01536 + Eigenvalues --- 0.01738 0.01862 0.01914 0.02034 0.02049 + Eigenvalues --- 0.02089 0.02090 0.02107 0.02111 0.02123 + Eigenvalues --- 0.02128 0.02130 0.02135 0.02140 0.02141 + Eigenvalues --- 0.02146 0.02156 0.02156 0.02160 0.15089 + Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 + Eigenvalues --- 0.16193 0.21997 0.21999 0.22000 0.22000 + Eigenvalues --- 0.23415 0.23484 0.24806 0.24887 0.25211 + Eigenvalues --- 0.25534 0.32907 0.34839 0.35324 0.35351 + Eigenvalues --- 0.35358 0.35358 0.35386 0.35388 0.35406 + Eigenvalues --- 0.35421 0.35459 0.36205 0.38826 0.39881 + Eigenvalues --- 0.41404 0.41492 0.41853 0.41907 0.45155 + Eigenvalues --- 0.45268 0.45483 0.45597 0.46231 0.46260 + Eigenvalues --- 0.46543 0.46815 0.51739 0.71132 0.78720 + Eigenvalues --- 0.87345 0.97461 3.447201000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-2.80807384D-03 EMin= 6.46237309D-04 + Quartic linear search produced a step of -0.42833. + Maximum step size ( 0.256) exceeded in Quadratic search. + -- Step size scaled by 0.667 + Iteration 1 RMS(Cart)= 0.04371009 RMS(Int)= 0.00356652 + Iteration 2 RMS(Cart)= 0.01139025 RMS(Int)= 0.00019324 + Iteration 3 RMS(Cart)= 0.00020764 RMS(Int)= 0.00009178 + Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00009178 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.49444 0.01734 0.01224 -0.01288 -0.00069 2.49375 + R2 2.64271 0.01159 0.00096 -0.00742 -0.00638 2.63633 + R3 2.71285 -0.01336 0.01065 0.00603 0.01654 2.72939 + R4 2.79085 -0.00451 -0.00206 -0.00185 -0.00391 2.78694 + R5 2.58198 -0.00288 0.00755 -0.01099 -0.00342 2.57855 + R6 2.78346 0.00059 0.00079 -0.00023 0.00056 2.78402 + R7 3.87045 0.03137 0.00780 0.00231 0.01022 3.88067 + R8 2.02817 -0.02021 0.01577 -0.01008 0.00560 2.03377 + R9 2.64925 0.00000 0.00153 -0.00099 0.00054 2.64978 + R10 2.64920 -0.00097 -0.00098 0.00044 -0.00055 2.64865 + R11 2.63295 0.00098 0.00203 -0.00071 0.00131 2.63426 + R12 2.04933 0.00021 0.00020 0.00009 0.00029 2.04962 + R13 2.63317 0.00093 0.00183 -0.00077 0.00106 2.63423 + R14 2.05008 0.00032 0.00042 -0.00088 -0.00046 2.04962 + R15 2.64004 0.00005 0.00001 -0.00021 -0.00020 2.63984 + R16 2.05049 0.00024 0.00064 -0.00023 0.00042 2.05090 + R17 2.63821 0.00101 0.00127 -0.00022 0.00105 2.63926 + R18 2.05088 -0.00001 0.00025 -0.00022 0.00003 2.05091 + R19 2.04998 0.00047 0.00125 -0.00043 0.00082 2.05080 + R20 2.64937 0.00083 0.00125 -0.00020 0.00105 2.65042 + R21 2.64659 0.00160 0.00191 0.00009 0.00200 2.64859 + R22 2.62962 0.00295 0.00507 -0.00152 0.00355 2.63317 + R23 2.04979 0.00051 0.00109 -0.00035 0.00074 2.05053 + R24 2.63169 0.00330 0.00530 -0.00125 0.00405 2.63574 + R25 2.05005 0.00066 0.00169 -0.00058 0.00110 2.05115 + R26 2.63794 0.00135 0.00211 -0.00042 0.00170 2.63963 + R27 2.04971 0.00057 0.00143 -0.00050 0.00093 2.05064 + R28 2.63619 0.00109 0.00235 -0.00077 0.00158 2.63777 + R29 2.05019 0.00046 0.00098 -0.00024 0.00074 2.05093 + R30 2.04716 0.00151 0.00391 -0.00132 0.00259 2.04975 + A1 1.86176 0.01390 -0.01610 0.00590 -0.01040 1.85136 + A2 1.91954 0.01785 0.02770 -0.00522 0.02197 1.94152 + A3 2.11661 -0.00893 -0.02851 0.01173 -0.01684 2.09977 + A4 2.24591 -0.00889 0.00046 -0.00448 -0.00407 2.24184 + A5 1.79741 0.00739 -0.00952 0.00960 -0.00010 1.79730 + A6 2.25729 -0.00669 0.01842 -0.02139 -0.00288 2.25441 + A7 2.22844 -0.00067 -0.00896 0.01189 0.00302 2.23146 + A8 2.09170 0.00149 -0.00488 0.00352 -0.00136 2.09034 + A9 2.10506 -0.00267 0.00575 -0.00491 0.00083 2.10590 + A10 2.08642 0.00119 -0.00087 0.00140 0.00053 2.08695 + A11 2.09562 -0.00028 0.00144 -0.00098 0.00046 2.09608 + A12 2.07847 0.00019 -0.00103 0.00085 -0.00018 2.07829 + A13 2.10908 0.00010 -0.00041 0.00013 -0.00028 2.10880 + A14 2.09795 -0.00089 -0.00035 -0.00087 -0.00122 2.09674 + A15 2.08743 0.00010 0.00046 -0.00008 0.00038 2.08781 + A16 2.09780 0.00079 -0.00011 0.00094 0.00084 2.09864 + A17 2.09757 -0.00027 -0.00073 0.00023 -0.00050 2.09706 + A18 2.08911 0.00027 0.00076 -0.00013 0.00062 2.08974 + A19 2.09650 0.00000 -0.00002 -0.00010 -0.00012 2.09638 + A20 2.09554 0.00036 0.00142 -0.00017 0.00125 2.09679 + A21 2.09035 -0.00023 -0.00079 -0.00004 -0.00084 2.08951 + A22 2.09729 -0.00013 -0.00063 0.00022 -0.00041 2.09688 + A23 2.09325 -0.00011 -0.00092 0.00041 -0.00051 2.09275 + A24 2.09573 -0.00008 0.00038 -0.00052 -0.00013 2.09560 + A25 2.09420 0.00019 0.00053 0.00011 0.00064 2.09484 + A26 2.09915 0.00026 -0.00225 0.00246 0.00022 2.09936 + A27 2.10090 0.00069 0.00289 -0.00145 0.00144 2.10235 + A28 2.08313 -0.00095 -0.00064 -0.00102 -0.00166 2.08147 + A29 2.09888 0.00053 0.00019 0.00060 0.00078 2.09966 + A30 2.08377 -0.00054 -0.00078 -0.00034 -0.00111 2.08265 + A31 2.10053 0.00001 0.00058 -0.00024 0.00034 2.10087 + A32 2.09922 0.00060 0.00045 0.00062 0.00107 2.10029 + A33 2.08297 -0.00054 -0.00118 -0.00022 -0.00140 2.08158 + A34 2.10099 -0.00005 0.00072 -0.00040 0.00033 2.10132 + A35 2.09596 0.00040 0.00101 -0.00006 0.00095 2.09691 + A36 2.08975 0.00006 0.00031 -0.00014 0.00018 2.08993 + A37 2.09747 -0.00046 -0.00132 0.00019 -0.00113 2.09634 + A38 2.09571 0.00006 0.00045 -0.00019 0.00025 2.09596 + A39 2.08941 0.00029 0.00069 0.00004 0.00074 2.09015 + A40 2.09806 -0.00035 -0.00114 0.00014 -0.00100 2.09706 + A41 2.09347 -0.00063 -0.00147 0.00006 -0.00142 2.09205 + A42 2.09497 0.00031 0.00052 0.00014 0.00066 2.09563 + A43 2.09475 0.00032 0.00095 -0.00020 0.00075 2.09550 + A44 3.64851 0.04251 0.06571 0.00622 0.07206 3.72057 + A45 0.08410 0.00028 -0.01332 0.15476 0.14144 0.22554 + D1 0.05198 -0.01239 -0.02538 -0.02806 -0.05350 -0.00151 + D2 -3.13632 -0.01168 -0.03140 0.01395 -0.01740 3.12946 + D3 -0.01828 -0.00451 0.01087 0.00969 0.02084 0.00256 + D4 3.11320 -0.00152 0.00600 0.02099 0.02731 3.14050 + D5 -3.10872 -0.00537 0.01858 -0.03687 -0.01860 -3.12732 + D6 0.02276 -0.00237 0.01372 -0.02557 -0.01214 0.01062 + D7 -0.80600 0.00099 -0.01201 0.03714 0.02544 -0.78056 + D8 2.33119 0.00129 -0.01219 0.03983 0.02795 2.35914 + D9 2.27935 0.00261 -0.01849 0.08784 0.06905 2.34840 + D10 -0.86665 0.00291 -0.01867 0.09053 0.07156 -0.79509 + D11 -1.09097 -0.00013 -0.01137 0.05710 0.04574 -1.04523 + D12 2.05397 -0.00043 -0.01274 0.05847 0.04574 2.09971 + D13 2.03817 0.00359 -0.01724 0.07093 0.05368 2.09185 + D14 -1.10008 0.00329 -0.01861 0.07230 0.05369 -1.04639 + D15 3.13802 0.00011 0.00114 -0.00103 0.00011 3.13814 + D16 0.00146 0.00016 0.00078 0.00003 0.00081 0.00226 + D17 0.00079 -0.00018 0.00130 -0.00367 -0.00237 -0.00158 + D18 -3.13578 -0.00013 0.00094 -0.00261 -0.00168 -3.13745 + D19 -3.14127 -0.00011 -0.00144 0.00188 0.00043 -3.14084 + D20 -0.00007 0.00001 -0.00096 0.00181 0.00085 0.00077 + D21 -0.00407 0.00019 -0.00163 0.00457 0.00293 -0.00114 + D22 3.13713 0.00031 -0.00115 0.00450 0.00335 3.14047 + D23 0.00399 0.00004 -0.00009 0.00026 0.00017 0.00416 + D24 -3.14091 0.00003 0.00009 -0.00001 0.00007 -3.14084 + D25 3.14047 -0.00001 0.00028 -0.00081 -0.00053 3.13993 + D26 -0.00443 -0.00002 0.00046 -0.00109 -0.00063 -0.00507 + D27 0.00257 -0.00006 0.00076 -0.00204 -0.00129 0.00128 + D28 3.14047 -0.00002 0.00077 -0.00153 -0.00075 3.13971 + D29 -3.13862 -0.00018 0.00027 -0.00197 -0.00171 -3.14033 + D30 -0.00073 -0.00014 0.00029 -0.00146 -0.00117 -0.00190 + D31 -0.00550 0.00009 -0.00080 0.00229 0.00149 -0.00401 + D32 3.13667 0.00000 -0.00004 0.00029 0.00025 3.13692 + D33 3.13941 0.00010 -0.00097 0.00256 0.00159 3.14100 + D34 -0.00160 0.00001 -0.00022 0.00057 0.00035 -0.00125 + D35 0.00222 -0.00008 0.00047 -0.00140 -0.00093 0.00129 + D36 -3.13995 0.00001 -0.00029 0.00059 0.00031 -3.13965 + D37 -3.13566 -0.00012 0.00045 -0.00191 -0.00146 -3.13713 + D38 0.00535 -0.00004 -0.00031 0.00008 -0.00023 0.00512 + D39 -3.14056 -0.00009 -0.00311 0.00695 0.00384 -3.13672 + D40 0.00589 -0.00013 -0.00182 0.00374 0.00191 0.00781 + D41 -0.00228 0.00020 -0.00176 0.00560 0.00384 0.00156 + D42 -3.13901 0.00016 -0.00047 0.00238 0.00192 -3.13709 + D43 3.13814 0.00000 0.00430 -0.01050 -0.00620 3.13193 + D44 -0.00588 0.00000 0.00383 -0.00922 -0.00539 -0.01128 + D45 -0.00014 -0.00030 0.00294 -0.00915 -0.00621 -0.00635 + D46 3.13902 -0.00030 0.00248 -0.00787 -0.00539 3.13363 + D47 0.00186 0.00002 -0.00028 0.00086 0.00057 0.00244 + D48 3.14094 -0.00004 0.00071 -0.00175 -0.00104 3.13989 + D49 3.13855 0.00005 -0.00159 0.00410 0.00251 3.14106 + D50 -0.00556 0.00000 -0.00060 0.00149 0.00090 -0.00467 + D51 0.00297 0.00017 -0.00209 0.00625 0.00416 0.00714 + D52 3.14067 0.00008 -0.00091 0.00291 0.00200 -3.14052 + D53 -3.13616 0.00018 -0.00162 0.00496 0.00334 -3.13282 + D54 0.00153 0.00009 -0.00043 0.00162 0.00118 0.00271 + D55 0.00098 -0.00014 0.00115 -0.00382 -0.00267 -0.00169 + D56 -3.14016 -0.00005 0.00047 -0.00164 -0.00118 -3.14133 + D57 -3.13808 -0.00009 0.00016 -0.00120 -0.00105 -3.13913 + D58 0.00397 0.00001 -0.00053 0.00098 0.00045 0.00441 + D59 -0.00340 0.00005 0.00003 0.00027 0.00031 -0.00309 + D60 3.13774 -0.00004 0.00072 -0.00190 -0.00118 3.13656 + D61 -3.14107 0.00014 -0.00116 0.00363 0.00247 -3.13860 + D62 0.00007 0.00005 -0.00047 0.00146 0.00098 0.00105 + Item Value Threshold Converged? + Maximum Force 0.042512 0.000450 NO + RMS Force 0.006073 0.000300 NO + Maximum Displacement 0.202199 0.001800 NO + RMS Displacement 0.055145 0.001200 NO + Predicted change in Energy=-2.983146D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.374073 2.409137 -0.177429 + 2 6 0 -0.813513 1.216438 -0.109007 + 3 6 0 0.618684 1.319546 0.046795 + 4 8 0 -0.333567 3.331898 -0.067316 + 5 6 0 0.828675 2.667679 0.065025 + 6 1 0 1.703677 3.282437 0.186269 + 7 6 0 -1.643094 -0.000910 -0.178668 + 8 6 0 -2.829397 -0.078429 0.564873 + 9 6 0 -1.259095 -1.082413 -0.983277 + 10 6 0 -3.620850 -1.224170 0.500928 + 11 1 0 -3.120858 0.764677 1.181804 + 12 6 0 -2.051972 -2.227447 -1.041652 + 13 1 0 -0.342175 -1.022903 -1.559557 + 14 6 0 -3.233022 -2.301118 -0.299839 + 15 1 0 -4.538237 -1.277573 1.078342 + 16 1 0 -1.749136 -3.060229 -1.668254 + 17 1 0 -3.847994 -3.194139 -0.345232 + 18 6 0 1.621547 0.246722 0.164053 + 19 6 0 1.548993 -0.677334 1.216658 + 20 6 0 2.660125 0.139806 -0.771004 + 21 6 0 2.500665 -1.688671 1.331212 + 22 1 0 0.742969 -0.598131 1.938791 + 23 6 0 3.614869 -0.869883 -0.651087 + 24 1 0 2.712086 0.850348 -1.589891 + 25 6 0 3.535914 -1.786599 0.398574 + 26 1 0 2.436767 -2.397812 2.150109 + 27 1 0 4.415667 -0.943316 -1.379938 + 28 1 0 4.275953 -2.574476 0.488747 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.319636 0.000000 + 3 C 2.282228 1.444331 0.000000 + 4 O 1.395086 2.169622 2.229207 0.000000 + 5 C 2.231082 2.198447 1.364511 1.345180 0.000000 + 6 H 3.219856 3.269829 2.247132 2.053562 1.076222 + 7 C 2.425016 1.474786 2.628702 3.582579 3.645600 + 8 C 2.976065 2.488891 3.756594 4.273074 4.601353 + 9 C 3.585183 2.499522 3.218153 4.602362 4.418248 + 10 C 4.325401 3.769580 4.964915 5.646848 5.927460 + 11 H 2.757358 2.682186 3.947189 3.989977 4.524094 + 12 C 4.764908 3.776765 4.571464 5.899879 5.786633 + 13 H 3.841093 2.709410 2.998447 4.603385 4.198875 + 14 C 5.065292 4.273598 5.297641 6.339699 6.428021 + 15 H 5.018040 4.637182 5.865403 6.343422 6.737624 + 16 H 5.681302 4.647206 5.265966 6.739891 6.516003 + 17 H 6.127409 5.358831 6.362252 7.417385 7.510024 + 18 C 3.710308 2.635228 1.473240 3.659825 2.549409 + 19 C 4.473712 3.305328 2.494311 4.611569 3.610295 + 20 C 4.666577 3.696422 2.495609 4.432474 3.231609 + 21 C 5.837947 4.636557 3.773718 5.932526 4.834932 + 22 H 4.243102 3.147820 2.696772 4.541864 3.766147 + 23 C 5.988812 4.925155 3.775946 5.795335 4.559610 + 24 H 4.595821 3.841469 2.698374 4.213352 3.096559 + 25 C 6.484131 5.309745 4.275760 6.433425 5.223122 + 26 H 6.560998 5.360105 4.641994 6.739533 5.709005 + 27 H 6.797504 5.798632 4.644696 6.523470 5.290909 + 28 H 7.563266 6.374246 5.360443 7.512799 6.288359 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.702597 0.000000 + 8 C 5.655750 1.402204 0.000000 + 9 C 5.403496 1.401606 2.422932 0.000000 + 10 C 6.982772 2.422754 1.393991 2.793000 0.000000 + 11 H 5.532300 2.149604 1.084611 3.400806 2.160810 + 12 C 6.780229 2.422683 2.793491 1.393974 2.418160 + 13 H 5.076354 2.154928 3.404630 1.084611 3.877604 + 14 C 7.468827 2.798841 2.418882 2.418412 1.396945 + 15 H 7.781450 3.404673 2.149822 3.878290 1.085291 + 16 H 7.455909 3.404342 3.878782 2.149672 3.402907 + 17 H 8.546904 3.884075 3.401982 3.401306 2.156005 + 18 C 3.036906 3.291909 4.480768 3.373584 5.455249 + 19 C 4.094559 3.548789 4.466968 3.590148 5.247721 + 20 C 3.421592 4.346073 5.653940 4.110859 6.552014 + 21 C 5.163138 4.722183 5.620473 4.456479 6.195005 + 22 H 4.364985 3.245552 3.862582 3.575091 4.637057 + 23 C 4.647105 5.350184 6.605567 4.889892 7.335414 + 24 H 3.175955 4.656584 6.017779 4.458007 6.984356 + 25 C 5.394191 5.508541 6.592624 5.039594 7.179560 + 26 H 6.054693 5.273861 5.968668 5.020735 6.386859 + 27 H 5.259742 6.248181 7.551243 5.690309 8.258459 + 28 H 6.404024 6.488745 7.531404 5.918604 8.011428 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.878026 0.000000 + 13 H 4.293202 2.154659 0.000000 + 14 C 3.406897 1.396637 3.402605 0.000000 + 15 H 2.488062 3.402668 4.962892 2.156528 0.000000 + 16 H 4.963302 1.085295 2.478316 2.156555 4.301248 + 17 H 4.304973 2.155269 4.298792 1.085236 2.485201 + 18 C 4.877961 4.590205 2.904993 5.502139 6.411111 + 19 C 4.887548 4.524352 3.376878 5.272960 6.118316 + 20 C 6.133815 5.280246 3.314742 6.396037 7.566073 + 21 C 6.135370 5.162099 4.108714 5.992545 7.055430 + 22 H 4.166466 4.398797 3.687331 4.870333 5.393807 + 23 C 7.169470 5.840258 4.062872 7.004671 8.344476 + 24 H 6.458550 5.698213 3.583085 6.851298 8.013407 + 25 C 7.171826 5.787320 4.411019 6.824296 8.118689 + 26 H 6.467314 5.510458 4.834720 6.177225 7.145230 + 27 H 8.141191 6.602559 4.761897 7.843003 9.291247 + 28 H 8.145127 6.519601 5.284888 7.555217 8.928580 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.484657 0.000000 + 18 C 5.065055 6.481880 0.000000 + 19 C 4.987841 6.156401 1.402542 0.000000 + 20 C 5.521491 7.324757 1.401572 2.419325 0.000000 + 21 C 5.379478 6.736644 2.425047 1.393415 2.790711 + 22 H 5.028250 5.747431 2.152992 1.085091 3.400445 + 23 C 5.882584 7.822405 2.425818 2.791665 1.394772 + 24 H 5.933064 7.806516 2.151733 3.400487 1.085424 + 25 C 5.815984 7.553576 2.802534 2.418179 2.417842 + 26 H 5.704427 6.808751 3.406253 2.149306 3.875861 + 27 H 6.524511 8.626987 3.406935 3.876968 2.150787 + 28 H 6.417968 8.190117 3.887217 3.400782 3.400765 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.155904 0.000000 + 23 C 2.416894 3.876742 0.000000 + 24 H 3.876101 4.292681 2.157676 0.000000 + 25 C 1.396834 3.403714 1.395848 3.403847 0.000000 + 26 H 1.085153 2.480415 3.401351 4.961244 2.156289 + 27 H 3.401929 4.962038 1.085308 2.482640 2.155967 + 28 H 2.155469 4.300063 2.154505 4.300678 1.084684 + 26 27 28 + 26 H 0.000000 + 27 H 4.300329 0.000000 + 28 H 2.484741 2.484388 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.261390 2.510733 -0.101761 + 2 6 0 -0.753125 1.293390 -0.067348 + 3 6 0 0.686840 1.330368 0.038598 + 4 8 0 -0.177120 3.384570 -0.017904 + 5 6 0 0.957913 2.667419 0.065184 + 6 1 0 1.863451 3.240827 0.162434 + 7 6 0 -1.638681 0.115330 -0.121748 + 8 6 0 -2.800507 0.080942 0.662570 + 9 6 0 -1.332247 -0.971412 -0.952164 + 10 6 0 -3.644569 -1.027367 0.613367 + 11 1 0 -3.031876 0.927918 1.299346 + 12 6 0 -2.177503 -2.079026 -0.995742 + 13 1 0 -0.434319 -0.945217 -1.559964 + 14 6 0 -3.333972 -2.109781 -0.213292 + 15 1 0 -4.542647 -1.047456 1.222389 + 16 1 0 -1.934652 -2.916066 -1.642465 + 17 1 0 -3.989794 -2.973771 -0.247267 + 18 6 0 1.643803 0.212372 0.107483 + 19 6 0 1.566562 -0.721479 1.151072 + 20 6 0 2.643122 0.071675 -0.865127 + 21 6 0 2.475094 -1.775732 1.219800 + 22 1 0 0.790712 -0.616007 1.902308 + 23 6 0 3.554983 -0.981142 -0.791130 + 24 1 0 2.698360 0.790046 -1.676938 + 25 6 0 3.471581 -1.907336 0.249831 + 26 1 0 2.408003 -2.492171 2.032063 + 27 1 0 4.325642 -1.080527 -1.548825 + 28 1 0 4.178047 -2.728598 0.304351 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6477092 0.3981728 0.2751117 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1073.2385229283 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1073.2226711166 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.661600418 A.U. after 13 cycles + Convg = 0.9049D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1847237959D+00 E2= -0.1037770970D+00 + alpha-beta T2 = 0.9323753592D+00 E2= -0.5439428871D+00 + beta-beta T2 = 0.1847237959D+00 E2= -0.1037770970D+00 + E2(B2PLYPD) = -0.7514970811D+00 E(B2PLYPD) = -0.70741309749869D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.58D-03 Max=5.97D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=6.99D-04 Max=1.63D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=3.98D-04 Max=1.76D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-04 Max=7.56D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.26D-04 Max=3.44D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.08D-05 Max=1.16D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=1.97D-05 Max=4.37D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=8.95D-06 Max=1.93D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.13D-06 Max=8.53D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=2.09D-06 Max=6.53D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=8.65D-07 Max=3.53D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=4.61D-07 Max=1.27D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.44D-07 Max=3.32D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=7.94D-08 Max=2.22D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.10D-08 Max=6.92D-07 + LinEq1: Iter= 15 NonCon= 1 RMS=1.18D-08 Max=2.27D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=4.70D-09 Max=1.00D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=1.46D-09 Max=3.61D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=6.85D-10 Max=2.14D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=3.16D-10 Max=7.81D-09 + LinEq1: Iter= 20 NonCon= 1 RMS=1.57D-10 Max=5.08D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=6.89D-11 Max=1.60D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.32D-11 Max=3.79D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.004438039 0.000463452 -0.000204865 + 2 6 0.007320632 -0.000681054 0.001522318 + 3 6 -0.002146369 0.000112746 -0.002002263 + 4 8 -0.000970164 0.002526232 0.001033620 + 5 6 -0.002895456 -0.003589349 -0.001375771 + 6 1 0.003027226 0.000496660 -0.000075807 + 7 6 0.000447224 0.001244455 0.001080450 + 8 6 -0.000351226 0.000580946 -0.000871912 + 9 6 0.001840005 0.000049033 0.000827043 + 10 6 -0.000196182 -0.000049603 -0.000067842 + 11 1 0.000000789 0.000033721 0.000061461 + 12 6 -0.000120289 -0.000068355 0.000044918 + 13 1 0.000436465 0.000128633 0.000052782 + 14 6 -0.000151625 -0.000101496 0.000071215 + 15 1 -0.000058648 -0.000069134 0.000051458 + 16 1 -0.000006250 -0.000006152 -0.000030983 + 17 1 -0.000128445 -0.000108474 0.000005149 + 18 6 -0.001890276 0.000059480 0.000307882 + 19 6 -0.001180183 -0.000749828 -0.000882568 + 20 6 0.000509789 0.001000734 0.000623098 + 21 6 -0.000004215 -0.000269453 0.000116302 + 22 1 -0.000177985 0.000054063 0.000093808 + 23 6 0.000493364 -0.000303923 -0.000122273 + 24 1 -0.000162320 0.000049654 -0.000298711 + 25 6 0.000281784 -0.000206543 -0.000072958 + 26 1 0.000027377 -0.000179811 0.000097624 + 27 1 0.000131854 -0.000081659 -0.000051522 + 28 1 0.000361161 -0.000334973 0.000068346 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007320632 RMS 0.001307437 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.007323741 RMS 0.001192896 + Search for a local minimum. + Step number 12 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 9 7 10 11 12 + DE= -2.99D-03 DEPred=-2.98D-03 R= 1.00D+00 + SS= 1.41D+00 RLast= 2.30D-01 DXNew= 4.3034D-01 6.9095D-01 + Trust test= 1.00D+00 RLast= 2.30D-01 DXMaxT set to 4.30D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00084 0.00689 0.00968 0.01443 0.01515 + Eigenvalues --- 0.01733 0.01864 0.01911 0.02033 0.02054 + Eigenvalues --- 0.02089 0.02090 0.02109 0.02111 0.02123 + Eigenvalues --- 0.02128 0.02131 0.02135 0.02141 0.02142 + Eigenvalues --- 0.02146 0.02156 0.02156 0.02160 0.15877 + Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16025 + Eigenvalues --- 0.16653 0.21997 0.21999 0.22000 0.22000 + Eigenvalues --- 0.23411 0.23484 0.24746 0.24852 0.25127 + Eigenvalues --- 0.25289 0.33035 0.35323 0.35350 0.35354 + Eigenvalues --- 0.35358 0.35358 0.35388 0.35392 0.35406 + Eigenvalues --- 0.35440 0.35788 0.38658 0.38827 0.41113 + Eigenvalues --- 0.41489 0.41708 0.41857 0.42231 0.45198 + Eigenvalues --- 0.45271 0.45488 0.45589 0.46226 0.46260 + Eigenvalues --- 0.46637 0.46829 0.52542 0.71548 0.79922 + Eigenvalues --- 0.88596 1.06695 3.438901000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-2.16590135D-03 EMin= 8.36030797D-04 + Quartic linear search produced a step of 0.19231. + Maximum step size ( 0.430) exceeded in Quadratic search. + -- Step size scaled by 0.963 + Iteration 1 RMS(Cart)= 0.16102831 RMS(Int)= 0.00637536 + Iteration 2 RMS(Cart)= 0.01051584 RMS(Int)= 0.00004166 + Iteration 3 RMS(Cart)= 0.00003801 RMS(Int)= 0.00002071 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002071 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.49375 0.00368 -0.00013 0.00221 0.00209 2.49585 + R2 2.63633 0.00310 -0.00123 0.00831 0.00705 2.64338 + R3 2.72939 -0.00732 0.00318 -0.02455 -0.02131 2.70808 + R4 2.78694 -0.00236 -0.00075 -0.00356 -0.00431 2.78263 + R5 2.57855 -0.00316 -0.00066 -0.00001 -0.00068 2.57788 + R6 2.78402 -0.00041 0.00011 0.00063 0.00074 2.78476 + R7 3.88067 0.00283 0.00197 0.01902 0.02095 3.90162 + R8 2.03377 0.00045 0.00108 0.00811 0.00922 2.04298 + R9 2.64978 -0.00008 0.00010 -0.00074 -0.00064 2.64914 + R10 2.64865 -0.00016 -0.00011 0.00049 0.00039 2.64904 + R11 2.63426 0.00031 0.00025 0.00072 0.00097 2.63523 + R12 2.04962 0.00006 0.00006 0.00024 0.00030 2.04992 + R13 2.63423 0.00040 0.00020 0.00077 0.00098 2.63521 + R14 2.04962 0.00035 -0.00009 -0.00023 -0.00032 2.04930 + R15 2.63984 0.00020 -0.00004 0.00008 0.00004 2.63989 + R16 2.05090 0.00008 0.00008 0.00023 0.00031 2.05122 + R17 2.63926 0.00042 0.00020 0.00086 0.00106 2.64032 + R18 2.05091 0.00002 0.00001 0.00002 0.00003 2.05094 + R19 2.05080 0.00016 0.00016 0.00049 0.00065 2.05145 + R20 2.65042 0.00034 0.00020 0.00119 0.00139 2.65181 + R21 2.64859 0.00056 0.00038 0.00141 0.00180 2.65039 + R22 2.63317 0.00085 0.00068 0.00165 0.00233 2.63551 + R23 2.05053 0.00020 0.00014 0.00050 0.00065 2.05117 + R24 2.63574 0.00103 0.00078 0.00253 0.00331 2.63904 + R25 2.05115 0.00025 0.00021 0.00078 0.00100 2.05215 + R26 2.63963 0.00054 0.00033 0.00141 0.00174 2.64137 + R27 2.05064 0.00019 0.00018 0.00050 0.00068 2.05132 + R28 2.63777 0.00036 0.00030 0.00074 0.00104 2.63881 + R29 2.05093 0.00014 0.00014 0.00041 0.00055 2.05149 + R30 2.04975 0.00049 0.00050 0.00142 0.00192 2.05167 + A1 1.85136 0.00140 -0.00200 -0.01699 -0.01892 1.83245 + A2 1.94152 0.00397 0.00423 0.01488 0.01917 1.96069 + A3 2.09977 0.00008 -0.00324 -0.01076 -0.01409 2.08567 + A4 2.24184 -0.00405 -0.00078 -0.00420 -0.00508 2.23676 + A5 1.79730 -0.00204 -0.00002 -0.00538 -0.00537 1.79193 + A6 2.25441 -0.00188 -0.00055 0.00585 0.00522 2.25963 + A7 2.23146 0.00392 0.00058 -0.00052 -0.00001 2.23145 + A8 2.09034 0.00127 -0.00026 0.00391 0.00365 2.09399 + A9 2.10590 -0.00193 0.00016 -0.00586 -0.00570 2.10020 + A10 2.08695 0.00066 0.00010 0.00195 0.00205 2.08899 + A11 2.09608 -0.00024 0.00009 -0.00061 -0.00052 2.09555 + A12 2.07829 0.00012 -0.00003 0.00030 0.00027 2.07856 + A13 2.10880 0.00012 -0.00005 0.00030 0.00025 2.10905 + A14 2.09674 -0.00046 -0.00023 -0.00195 -0.00218 2.09456 + A15 2.08781 0.00002 0.00007 0.00022 0.00029 2.08810 + A16 2.09864 0.00044 0.00016 0.00173 0.00189 2.10053 + A17 2.09706 -0.00006 -0.00010 -0.00011 -0.00021 2.09685 + A18 2.08974 0.00009 0.00012 0.00057 0.00069 2.09043 + A19 2.09638 -0.00003 -0.00002 -0.00047 -0.00049 2.09589 + A20 2.09679 0.00009 0.00024 0.00076 0.00100 2.09780 + A21 2.08951 -0.00004 -0.00016 -0.00040 -0.00056 2.08895 + A22 2.09688 -0.00004 -0.00008 -0.00037 -0.00044 2.09643 + A23 2.09275 0.00001 -0.00010 -0.00004 -0.00014 2.09261 + A24 2.09560 -0.00005 -0.00003 -0.00045 -0.00047 2.09513 + A25 2.09484 0.00004 0.00012 0.00048 0.00061 2.09545 + A26 2.09936 0.00007 0.00004 0.00216 0.00220 2.10156 + A27 2.10235 0.00020 0.00028 -0.00030 -0.00002 2.10232 + A28 2.08147 -0.00027 -0.00032 -0.00185 -0.00217 2.07930 + A29 2.09966 0.00012 0.00015 0.00088 0.00103 2.10069 + A30 2.08265 -0.00013 -0.00021 -0.00081 -0.00102 2.08163 + A31 2.10087 0.00000 0.00006 -0.00007 -0.00001 2.10086 + A32 2.10029 0.00016 0.00021 0.00115 0.00135 2.10164 + A33 2.08158 -0.00014 -0.00027 -0.00101 -0.00128 2.08030 + A34 2.10132 -0.00003 0.00006 -0.00015 -0.00009 2.10123 + A35 2.09691 0.00017 0.00018 0.00077 0.00095 2.09786 + A36 2.08993 -0.00001 0.00003 0.00016 0.00020 2.09012 + A37 2.09634 -0.00016 -0.00022 -0.00093 -0.00115 2.09519 + A38 2.09596 0.00004 0.00005 0.00021 0.00025 2.09622 + A39 2.09015 0.00007 0.00014 0.00056 0.00070 2.09084 + A40 2.09706 -0.00011 -0.00019 -0.00078 -0.00097 2.09609 + A41 2.09205 -0.00023 -0.00027 -0.00118 -0.00146 2.09059 + A42 2.09563 0.00011 0.00013 0.00065 0.00077 2.09640 + A43 2.09550 0.00012 0.00014 0.00053 0.00068 2.09618 + A44 3.72057 0.00094 0.01386 -0.02289 -0.00908 3.71149 + A45 0.22554 -0.00009 0.02720 -0.21529 -0.18809 0.03745 + D1 -0.00151 -0.00146 -0.01029 -0.02775 -0.03805 -0.03956 + D2 3.12946 -0.00154 -0.00335 -0.03535 -0.03869 3.09078 + D3 0.00256 -0.00019 0.00401 0.03294 0.03698 0.03954 + D4 3.14050 -0.00004 0.00525 0.01634 0.02163 -3.12105 + D5 -3.12732 -0.00015 -0.00358 0.04135 0.03773 -3.08959 + D6 0.01062 0.00000 -0.00233 0.02475 0.02238 0.03300 + D7 -0.78056 0.00163 0.00489 0.12478 0.12970 -0.65086 + D8 2.35914 0.00179 0.00537 0.12292 0.12833 2.48746 + D9 2.34840 0.00160 0.01328 0.11585 0.12910 2.47750 + D10 -0.79509 0.00176 0.01376 0.11399 0.12772 -0.66737 + D11 -1.04523 0.00156 0.00880 0.14576 0.15456 -0.89067 + D12 2.09971 0.00131 0.00880 0.14437 0.15317 2.25288 + D13 2.09185 0.00172 0.01032 0.12526 0.13559 2.22744 + D14 -1.04639 0.00148 0.01032 0.12388 0.13420 -0.91219 + D15 3.13814 0.00000 0.00002 -0.00433 -0.00431 3.13383 + D16 0.00226 0.00005 0.00016 -0.00363 -0.00348 -0.00122 + D17 -0.00158 -0.00015 -0.00046 -0.00247 -0.00293 -0.00451 + D18 -3.13745 -0.00010 -0.00032 -0.00178 -0.00210 -3.13956 + D19 -3.14084 -0.00002 0.00008 0.00481 0.00488 -3.13595 + D20 0.00077 0.00002 0.00016 0.00404 0.00420 0.00498 + D21 -0.00114 0.00014 0.00056 0.00295 0.00351 0.00237 + D22 3.14047 0.00018 0.00064 0.00218 0.00283 -3.13988 + D23 0.00416 0.00007 0.00003 0.00079 0.00082 0.00498 + D24 -3.14084 0.00003 0.00001 -0.00057 -0.00055 -3.14139 + D25 3.13993 0.00002 -0.00010 0.00008 -0.00002 3.13991 + D26 -0.00507 -0.00001 -0.00012 -0.00127 -0.00140 -0.00646 + D27 0.00128 -0.00004 -0.00025 -0.00174 -0.00198 -0.00070 + D28 3.13971 -0.00003 -0.00015 -0.00159 -0.00174 3.13798 + D29 -3.14033 -0.00009 -0.00033 -0.00097 -0.00130 3.14156 + D30 -0.00190 -0.00008 -0.00023 -0.00083 -0.00105 -0.00295 + D31 -0.00401 0.00003 0.00029 0.00044 0.00073 -0.00329 + D32 3.13692 -0.00001 0.00005 0.00023 0.00028 3.13720 + D33 3.14100 0.00006 0.00031 0.00180 0.00210 -3.14009 + D34 -0.00125 0.00002 0.00007 0.00159 0.00166 0.00041 + D35 0.00129 -0.00004 -0.00018 0.00003 -0.00014 0.00114 + D36 -3.13965 0.00000 0.00006 0.00024 0.00030 -3.13935 + D37 -3.13713 -0.00005 -0.00028 -0.00011 -0.00039 -3.13752 + D38 0.00512 -0.00001 -0.00004 0.00010 0.00005 0.00517 + D39 -3.13672 -0.00013 0.00074 0.00175 0.00248 -3.13424 + D40 0.00781 -0.00012 0.00037 0.00111 0.00148 0.00929 + D41 0.00156 0.00011 0.00074 0.00312 0.00386 0.00542 + D42 -3.13709 0.00012 0.00037 0.00249 0.00285 -3.13424 + D43 3.13193 0.00010 -0.00119 -0.00401 -0.00520 3.12673 + D44 -0.01128 0.00003 -0.00104 -0.00836 -0.00939 -0.02067 + D45 -0.00635 -0.00014 -0.00119 -0.00539 -0.00658 -0.01293 + D46 3.13363 -0.00021 -0.00104 -0.00974 -0.01077 3.12286 + D47 0.00244 0.00000 0.00011 0.00115 0.00126 0.00369 + D48 3.13989 -0.00001 -0.00020 0.00016 -0.00005 3.13985 + D49 3.14106 -0.00001 0.00048 0.00179 0.00227 -3.13985 + D50 -0.00467 -0.00002 0.00017 0.00080 0.00097 -0.00370 + D51 0.00714 0.00007 0.00080 0.00340 0.00420 0.01134 + D52 -3.14052 0.00002 0.00038 0.00060 0.00098 -3.13953 + D53 -3.13282 0.00014 0.00064 0.00780 0.00844 -3.12438 + D54 0.00271 0.00009 0.00023 0.00500 0.00523 0.00794 + D55 -0.00169 -0.00007 -0.00051 -0.00319 -0.00370 -0.00539 + D56 -3.14133 -0.00003 -0.00023 -0.00185 -0.00208 3.13977 + D57 -3.13913 -0.00007 -0.00020 -0.00219 -0.00240 -3.14152 + D58 0.00441 -0.00002 0.00009 -0.00086 -0.00077 0.00364 + D59 -0.00309 0.00004 0.00006 0.00092 0.00099 -0.00210 + D60 3.13656 -0.00001 -0.00023 -0.00041 -0.00064 3.13592 + D61 -3.13860 0.00008 0.00048 0.00373 0.00421 -3.13439 + D62 0.00105 0.00004 0.00019 0.00240 0.00258 0.00364 + Item Value Threshold Converged? + Maximum Force 0.007324 0.000450 NO + RMS Force 0.001193 0.000300 NO + Maximum Displacement 0.589605 0.001800 NO + RMS Displacement 0.161829 0.001200 NO + Predicted change in Energy=-1.351898D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.389036 2.405477 -0.187890 + 2 6 0 -0.811817 1.220411 -0.105410 + 3 6 0 0.612357 1.315918 0.022062 + 4 8 0 -0.343847 3.326586 -0.062093 + 5 6 0 0.819660 2.663697 0.059878 + 6 1 0 1.708887 3.271552 0.152438 + 7 6 0 -1.642990 0.005307 -0.136119 + 8 6 0 -2.891386 -0.005685 0.501547 + 9 6 0 -1.194399 -1.142566 -0.804119 + 10 6 0 -3.684117 -1.152392 0.465741 + 11 1 0 -3.229806 0.888532 1.013965 + 12 6 0 -1.989989 -2.287426 -0.834688 + 13 1 0 -0.227845 -1.133669 -1.295761 + 14 6 0 -3.234748 -2.295292 -0.200117 + 15 1 0 -4.650027 -1.155583 0.960945 + 16 1 0 -1.639030 -3.172128 -1.356249 + 17 1 0 -3.851405 -3.188415 -0.223508 + 18 6 0 1.618300 0.243264 0.117340 + 19 6 0 1.467028 -0.791336 1.053242 + 20 6 0 2.740301 0.244134 -0.724198 + 21 6 0 2.424157 -1.801225 1.148504 + 22 1 0 0.596012 -0.797891 1.700894 + 23 6 0 3.702128 -0.763114 -0.621163 + 24 1 0 2.849367 1.034655 -1.460724 + 25 6 0 3.545476 -1.788115 0.314127 + 26 1 0 2.298121 -2.595939 1.877122 + 27 1 0 4.567660 -0.751576 -1.276334 + 28 1 0 4.290594 -2.574048 0.390597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.320744 0.000000 + 3 C 2.288404 1.433053 0.000000 + 4 O 1.398816 2.157972 2.228047 0.000000 + 5 C 2.237500 2.184517 1.364153 1.344637 0.000000 + 6 H 3.234662 3.260002 2.245859 2.064647 1.081101 + 7 C 2.414122 1.472504 2.613296 3.567092 3.629063 + 8 C 2.923368 2.489240 3.775282 4.232218 4.592662 + 9 C 3.606415 2.493637 3.160868 4.609486 4.392103 + 10 C 4.284047 3.769153 4.974846 5.612241 5.917033 + 11 H 2.670957 2.685109 3.991083 3.928201 4.523237 + 12 C 4.775231 3.771586 4.526623 5.901171 5.762639 + 13 H 3.886038 2.701786 2.905697 4.629175 4.165935 + 14 C 5.050151 4.270800 5.281138 6.323122 6.410725 + 15 H 4.963369 4.638352 5.889185 6.299176 6.731738 + 16 H 5.704141 4.641473 5.206826 6.751712 6.489024 + 17 H 6.111968 5.356378 6.346218 7.400962 7.493088 + 18 C 3.716504 2.628669 1.473630 3.659111 2.549436 + 19 C 4.462860 3.253111 2.496861 4.634708 3.652822 + 20 C 4.691530 3.735446 2.496752 4.410427 3.187150 + 21 C 5.832900 4.601533 3.777310 5.951624 4.867755 + 22 H 4.215387 3.052582 2.699432 4.582878 3.837388 + 23 C 6.012291 4.957426 3.779259 5.779976 4.529401 + 24 H 4.632852 3.908408 2.698514 4.172018 3.014253 + 25 C 6.495202 5.311614 4.280597 6.436501 5.226218 + 26 H 6.547790 5.307228 4.646038 6.768814 5.757777 + 27 H 6.828903 5.847954 4.648095 6.498361 5.243764 + 28 H 7.575521 6.377973 5.366292 7.516679 6.292117 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.688998 0.000000 + 8 C 5.659035 1.401867 0.000000 + 9 C 5.369219 1.401810 2.424259 0.000000 + 10 C 6.982402 2.422540 1.394504 2.794878 0.000000 + 11 H 5.550829 2.149595 1.084768 3.402010 2.161554 + 12 C 6.749692 2.421783 2.793633 1.394491 2.418572 + 13 H 5.025354 2.155150 3.405454 1.084443 3.879311 + 14 C 7.453427 2.798311 2.419201 2.420046 1.396968 + 15 H 7.790314 3.404920 2.150844 3.880333 1.085458 + 16 H 7.416582 3.403649 3.878938 2.149806 3.403140 + 17 H 8.531667 3.883889 3.402515 3.403276 2.156024 + 18 C 3.029846 3.279769 4.532865 3.268163 5.494076 + 19 C 4.168573 3.423658 4.462890 3.264406 5.197097 + 20 C 3.316258 4.429009 5.768949 4.172672 6.681272 + 21 C 5.218891 4.632008 5.647789 4.164194 6.180466 + 22 H 4.494060 3.005474 3.771998 3.098300 4.468868 + 23 C 4.566180 5.421810 6.731167 4.914614 7.475929 + 24 H 2.984409 4.795353 6.155410 4.639339 7.154080 + 25 C 5.385113 5.508110 6.681720 4.912598 7.259074 + 26 H 6.144036 5.133418 5.960923 4.636706 6.313715 + 27 H 5.138048 6.359650 7.704193 5.794582 8.443181 + 28 H 6.394762 6.491374 7.628214 5.793240 8.100789 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.878321 0.000000 + 13 H 4.293704 2.156130 0.000000 + 14 C 3.407455 1.397200 3.404595 0.000000 + 15 H 2.489627 3.403112 4.964765 2.156390 0.000000 + 16 H 4.963611 1.085308 2.480003 2.156802 4.301388 + 17 H 4.305719 2.156430 4.301383 1.085578 2.484578 + 18 C 4.972367 4.508936 2.702046 5.486085 6.477682 + 19 C 4.988360 4.213494 2.916779 5.093082 6.128585 + 20 C 6.251291 5.366251 3.321885 6.513414 7.708169 + 21 C 6.262602 4.863550 3.667857 5.838329 7.106061 + 22 H 4.237071 3.916030 3.125928 4.531089 5.310027 + 23 C 7.311175 5.896551 4.004632 7.116536 8.509734 + 24 H 6.565195 5.903178 3.768034 7.049407 8.179397 + 25 C 7.318378 5.675426 4.154274 6.818586 8.245286 + 26 H 6.591248 5.083009 4.311139 5.917596 7.154772 + 27 H 8.290711 6.749567 4.810742 8.026137 9.493913 + 28 H 8.302678 6.405404 5.033367 7.553636 9.070394 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485552 0.000000 + 18 C 4.944347 6.466086 0.000000 + 19 C 4.595803 5.971750 1.403280 0.000000 + 20 C 5.590069 7.448736 1.402524 2.419239 0.000000 + 21 C 4.966150 6.571863 2.427476 1.394649 2.791138 + 22 H 4.469735 5.403465 2.153305 1.085433 3.400716 + 23 C 5.905223 7.943303 2.429099 2.792866 1.396522 + 24 H 6.152532 8.016568 2.152234 3.400755 1.085951 + 25 C 5.620031 7.547433 2.806998 2.420704 2.420013 + 26 H 5.127166 6.525361 3.408821 2.150834 3.876648 + 27 H 6.662466 8.827643 3.410390 3.878457 2.153029 + 28 H 6.210443 8.188206 3.892695 3.404363 3.404163 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.157297 0.000000 + 23 C 2.417147 3.878288 0.000000 + 24 H 3.876995 4.293212 2.159638 0.000000 + 25 C 1.397753 3.406319 1.396400 3.406273 0.000000 + 26 H 1.085514 2.482178 3.401751 4.962490 2.156717 + 27 H 3.402382 4.963872 1.085600 2.485388 2.156116 + 28 H 2.157607 4.303667 2.156254 4.304331 1.085697 + 26 27 28 + 26 H 0.000000 + 27 H 4.300786 0.000000 + 28 H 2.485998 2.485323 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.284012 2.503341 -0.114468 + 2 6 0 -0.753999 1.294521 -0.067483 + 3 6 0 0.673987 1.329982 0.047592 + 4 8 0 -0.201623 3.378620 0.023402 + 5 6 0 0.935475 2.667049 0.116797 + 6 1 0 1.849171 3.236474 0.215257 + 7 6 0 -1.633446 0.114648 -0.119830 + 8 6 0 -2.875270 0.137262 0.530241 + 9 6 0 -1.237469 -1.032923 -0.820798 + 10 6 0 -3.713615 -0.975693 0.474103 + 11 1 0 -3.172785 1.031005 1.068230 + 12 6 0 -2.078547 -2.144052 -0.871624 + 13 1 0 -0.275969 -1.050097 -1.322035 + 14 6 0 -3.316641 -2.118381 -0.224606 + 15 1 0 -4.674209 -0.952934 0.979037 + 16 1 0 -1.768207 -3.028558 -1.418645 + 17 1 0 -3.968783 -2.985360 -0.263842 + 18 6 0 1.636985 0.216053 0.105733 + 19 6 0 1.453123 -0.835035 1.017108 + 20 6 0 2.750212 0.193515 -0.747080 + 21 6 0 2.369864 -1.884325 1.077300 + 22 1 0 0.588630 -0.823270 1.673369 + 23 6 0 3.671824 -0.853521 -0.679100 + 24 1 0 2.883985 0.997435 -1.464791 + 25 6 0 3.482967 -1.894790 0.231957 + 26 1 0 2.218893 -2.691557 1.787176 + 27 1 0 4.530968 -0.859900 -1.342696 + 28 1 0 4.196674 -2.711455 0.281131 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6624453 0.4025924 0.2719438 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1076.3946918597 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1076.3780861647 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.662027285 A.U. after 14 cycles + Convg = 0.7721D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + + **** Warning!!: The largest alpha MO coefficient is 0.10798930D+02 + + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1851401724D+00 E2= -0.1039263442D+00 + alpha-beta T2 = 0.9335463530D+00 E2= -0.5442954582D+00 + beta-beta T2 = 0.1851401724D+00 E2= -0.1039263442D+00 + E2(B2PLYPD) = -0.7521481465D+00 E(B2PLYPD) = -0.70741417543136D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=6.11D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.03D-04 Max=1.38D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.01D-04 Max=1.76D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=8.05D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.28D-04 Max=3.77D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-05 Max=1.10D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.02D-05 Max=4.65D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.29D-06 Max=1.81D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.33D-06 Max=1.01D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.19D-06 Max=6.46D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=8.84D-07 Max=3.73D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=4.91D-07 Max=1.37D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.64D-07 Max=3.31D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=9.62D-08 Max=2.82D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.47D-08 Max=1.03D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-08 Max=2.85D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=5.49D-09 Max=1.00D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=1.93D-09 Max=5.23D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=1.04D-09 Max=2.91D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=4.11D-10 Max=1.00D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.21D-10 Max=4.87D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=6.65D-11 Max=1.19D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.22D-11 Max=3.15D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.003543989 0.000675675 0.004786411 + 2 6 -0.004286129 -0.006369060 -0.001016367 + 3 6 0.003180893 0.000292100 0.001561976 + 4 8 -0.000318534 0.006655663 -0.001442441 + 5 6 0.000221963 -0.000806380 -0.003952142 + 6 1 -0.000838876 -0.000268376 0.000769864 + 7 6 0.001096101 0.000235433 -0.001194518 + 8 6 -0.001054681 0.000011927 -0.000448848 + 9 6 -0.000339983 -0.001116372 -0.000007121 + 10 6 0.000172728 0.000296442 -0.000043576 + 11 1 0.000151670 -0.000143605 0.000009008 + 12 6 0.000085103 0.000010008 0.000043512 + 13 1 -0.000586331 -0.000195494 -0.000321742 + 14 6 0.000060980 -0.000244281 -0.000032945 + 15 1 0.000050425 0.000051644 -0.000011608 + 16 1 -0.000018350 -0.000069193 -0.000042224 + 17 1 0.000069749 0.000029907 -0.000028591 + 18 6 -0.001293345 0.000523209 0.000548282 + 19 6 0.000099734 -0.000936617 0.000317479 + 20 6 0.000631031 0.000495651 0.000880113 + 21 6 -0.000327706 0.000572232 -0.000058392 + 22 1 0.000405441 -0.000118773 -0.000074271 + 23 6 -0.000399102 0.000199177 0.000070705 + 24 1 0.000056767 -0.000196579 -0.000107538 + 25 6 0.000006612 0.000041086 -0.000199707 + 26 1 -0.000080437 0.000102382 -0.000011226 + 27 1 -0.000116137 0.000098793 0.000026130 + 28 1 -0.000173576 0.000173400 -0.000020224 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.006655663 RMS 0.001481967 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.013111376 RMS 0.001456291 + Search for a local minimum. + Step number 13 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 11 12 13 + DE= -1.08D-03 DEPred=-1.35D-03 R= 7.97D-01 + SS= 1.41D+00 RLast= 4.42D-01 DXNew= 7.2375D-01 1.3246D+00 + Trust test= 7.97D-01 RLast= 4.42D-01 DXMaxT set to 7.24D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00088 0.00495 0.00924 0.01462 0.01514 + Eigenvalues --- 0.01862 0.01897 0.02029 0.02051 0.02085 + Eigenvalues --- 0.02090 0.02105 0.02109 0.02123 0.02128 + Eigenvalues --- 0.02131 0.02135 0.02140 0.02142 0.02146 + Eigenvalues --- 0.02155 0.02156 0.02159 0.02643 0.15872 + Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16025 + Eigenvalues --- 0.16646 0.21992 0.21999 0.22000 0.22002 + Eigenvalues --- 0.23409 0.23482 0.24774 0.24888 0.25276 + Eigenvalues --- 0.26010 0.34953 0.35325 0.35351 0.35358 + Eigenvalues --- 0.35358 0.35386 0.35388 0.35402 0.35412 + Eigenvalues --- 0.35499 0.36386 0.38377 0.38926 0.41013 + Eigenvalues --- 0.41499 0.41810 0.41859 0.43961 0.45256 + Eigenvalues --- 0.45321 0.45494 0.45723 0.46222 0.46262 + Eigenvalues --- 0.46815 0.47788 0.52488 0.70861 0.80628 + Eigenvalues --- 0.88548 1.07787 3.278341000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-1.71926625D-03 EMin= 8.76782526D-04 + Quartic linear search produced a step of -0.12089. + Iteration 1 RMS(Cart)= 0.06479460 RMS(Int)= 0.00528811 + Iteration 2 RMS(Cart)= 0.00780372 RMS(Int)= 0.00022997 + Iteration 3 RMS(Cart)= 0.00022548 RMS(Int)= 0.00013963 + Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00013963 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.49585 0.00470 -0.00025 -0.00447 -0.00487 2.49098 + R2 2.64338 0.00443 -0.00085 -0.00294 -0.00356 2.63982 + R3 2.70808 0.00047 0.00258 0.00234 0.00450 2.71257 + R4 2.78263 0.00116 0.00052 -0.00449 -0.00397 2.77866 + R5 2.57788 -0.00098 0.00008 -0.00948 -0.00933 2.56854 + R6 2.78476 -0.00142 -0.00009 -0.00448 -0.00456 2.78019 + R7 3.90162 0.00057 -0.00253 -0.00613 -0.00835 3.89327 + R8 2.04298 -0.00124 -0.00111 -0.00047 -0.00183 2.04115 + R9 2.64914 0.00050 0.00008 0.00047 0.00054 2.64969 + R10 2.64904 0.00119 -0.00005 0.00216 0.00211 2.65115 + R11 2.63523 -0.00022 -0.00012 0.00016 0.00004 2.63527 + R12 2.04992 -0.00016 -0.00004 -0.00015 -0.00019 2.04973 + R13 2.63521 -0.00007 -0.00012 0.00051 0.00039 2.63560 + R14 2.04930 -0.00038 0.00004 -0.00071 -0.00067 2.04863 + R15 2.63989 0.00007 -0.00001 0.00027 0.00026 2.64015 + R16 2.05122 -0.00005 -0.00004 0.00008 0.00004 2.05126 + R17 2.64032 -0.00026 -0.00013 0.00045 0.00032 2.64064 + R18 2.05094 0.00007 0.00000 0.00013 0.00013 2.05107 + R19 2.05145 -0.00006 -0.00008 0.00027 0.00019 2.05164 + R20 2.65181 0.00038 -0.00017 0.00140 0.00123 2.65304 + R21 2.65039 -0.00030 -0.00022 0.00118 0.00097 2.65135 + R22 2.63551 -0.00086 -0.00028 0.00016 -0.00012 2.63538 + R23 2.05117 -0.00037 -0.00008 -0.00034 -0.00042 2.05075 + R24 2.63904 -0.00077 -0.00040 0.00095 0.00055 2.63959 + R25 2.05215 -0.00006 -0.00012 0.00048 0.00036 2.05251 + R26 2.64137 -0.00008 -0.00021 0.00111 0.00090 2.64227 + R27 2.05132 -0.00007 -0.00008 0.00027 0.00019 2.05151 + R28 2.63881 -0.00029 -0.00013 0.00020 0.00008 2.63889 + R29 2.05149 -0.00011 -0.00007 0.00016 0.00010 2.05158 + R30 2.05167 -0.00025 -0.00023 0.00069 0.00046 2.05213 + A1 1.83245 0.01311 0.00229 0.00796 0.00969 1.84213 + A2 1.96069 -0.00338 -0.00232 0.00201 -0.00118 1.95951 + A3 2.08567 0.00066 0.00170 0.00369 0.00578 2.09146 + A4 2.23676 0.00272 0.00061 -0.00585 -0.00484 2.23192 + A5 1.79193 -0.00264 0.00065 0.01027 0.01009 1.80202 + A6 2.25963 0.00198 -0.00063 -0.02119 -0.02186 2.23777 + A7 2.23145 0.00067 0.00000 0.01009 0.01005 2.24150 + A8 2.09399 -0.00094 -0.00044 0.00188 0.00144 2.09543 + A9 2.10020 0.00182 0.00069 -0.00193 -0.00125 2.09895 + A10 2.08899 -0.00089 -0.00025 0.00003 -0.00022 2.08877 + A11 2.09555 0.00032 0.00006 0.00006 0.00013 2.09568 + A12 2.07856 -0.00022 -0.00003 -0.00028 -0.00031 2.07825 + A13 2.10905 -0.00010 -0.00003 0.00023 0.00020 2.10925 + A14 2.09456 0.00036 0.00026 -0.00093 -0.00066 2.09389 + A15 2.08810 0.00019 -0.00004 0.00111 0.00107 2.08917 + A16 2.10053 -0.00055 -0.00023 -0.00018 -0.00042 2.10011 + A17 2.09685 0.00023 0.00003 0.00040 0.00042 2.09728 + A18 2.09043 -0.00017 -0.00008 -0.00007 -0.00015 2.09028 + A19 2.09589 -0.00007 0.00006 -0.00034 -0.00028 2.09561 + A20 2.09780 0.00004 -0.00012 0.00083 0.00071 2.09850 + A21 2.08895 0.00002 0.00007 -0.00036 -0.00030 2.08866 + A22 2.09643 -0.00006 0.00005 -0.00047 -0.00041 2.09602 + A23 2.09261 -0.00007 0.00002 -0.00039 -0.00037 2.09223 + A24 2.09513 0.00009 0.00006 0.00000 0.00006 2.09518 + A25 2.09545 -0.00002 -0.00007 0.00039 0.00032 2.09577 + A26 2.10156 0.00075 -0.00027 0.00315 0.00288 2.10444 + A27 2.10232 -0.00078 0.00000 -0.00164 -0.00164 2.10068 + A28 2.07930 0.00003 0.00026 -0.00152 -0.00125 2.07805 + A29 2.10069 -0.00017 -0.00012 0.00016 0.00003 2.10073 + A30 2.08163 0.00029 0.00012 0.00054 0.00067 2.08229 + A31 2.10086 -0.00012 0.00000 -0.00070 -0.00070 2.10016 + A32 2.10164 0.00001 -0.00016 0.00113 0.00097 2.10260 + A33 2.08030 0.00016 0.00015 -0.00022 -0.00007 2.08023 + A34 2.10123 -0.00017 0.00001 -0.00095 -0.00095 2.10028 + A35 2.09786 0.00004 -0.00011 0.00122 0.00110 2.09896 + A36 2.09012 -0.00013 -0.00002 -0.00081 -0.00083 2.08929 + A37 2.09519 0.00009 0.00014 -0.00041 -0.00027 2.09492 + A38 2.09622 0.00003 -0.00003 0.00014 0.00011 2.09633 + A39 2.09084 -0.00013 -0.00008 -0.00004 -0.00012 2.09072 + A40 2.09609 0.00010 0.00012 -0.00012 -0.00001 2.09608 + A41 2.09059 0.00006 0.00018 -0.00114 -0.00097 2.08963 + A42 2.09640 -0.00003 -0.00009 0.00062 0.00053 2.09693 + A43 2.09618 -0.00003 -0.00008 0.00052 0.00044 2.09662 + A44 3.71149 0.00106 0.00110 0.03965 0.04111 3.75259 + A45 0.03745 0.00022 0.02274 0.26240 0.28515 0.32260 + D1 -0.03956 0.00208 0.00460 0.09057 0.09518 0.05562 + D2 3.09078 0.00136 0.00468 0.07730 0.08194 -3.11047 + D3 0.03954 -0.00281 -0.00447 -0.10658 -0.11109 -0.07155 + D4 -3.12105 -0.00219 -0.00261 -0.15196 -0.15447 3.00766 + D5 -3.08959 -0.00198 -0.00456 -0.09197 -0.09663 3.09696 + D6 0.03300 -0.00137 -0.00271 -0.13736 -0.14001 -0.10701 + D7 -0.65086 0.00065 -0.01568 0.13071 0.11504 -0.53582 + D8 2.48746 0.00036 -0.01551 0.12429 0.10879 2.59625 + D9 2.47750 -0.00025 -0.01561 0.11517 0.09956 2.57706 + D10 -0.66737 -0.00054 -0.01544 0.10876 0.09331 -0.57406 + D11 -0.89067 -0.00001 -0.01868 0.16760 0.14898 -0.74169 + D12 2.25288 0.00026 -0.01852 0.17177 0.15332 2.40620 + D13 2.22744 0.00073 -0.01639 0.11138 0.09493 2.32237 + D14 -0.91219 0.00100 -0.01622 0.11556 0.09927 -0.81293 + D15 3.13383 -0.00008 0.00052 -0.00446 -0.00395 3.12988 + D16 -0.00122 -0.00020 0.00042 -0.00695 -0.00653 -0.00775 + D17 -0.00451 0.00020 0.00035 0.00192 0.00227 -0.00224 + D18 -3.13956 0.00008 0.00025 -0.00057 -0.00032 -3.13988 + D19 -3.13595 0.00009 -0.00059 0.00459 0.00399 -3.13196 + D20 0.00498 -0.00007 -0.00051 0.00042 -0.00010 0.00488 + D21 0.00237 -0.00020 -0.00042 -0.00181 -0.00223 0.00014 + D22 -3.13988 -0.00036 -0.00034 -0.00598 -0.00632 3.13698 + D23 0.00498 -0.00006 -0.00010 -0.00046 -0.00056 0.00442 + D24 -3.14139 -0.00007 0.00007 -0.00211 -0.00204 3.13975 + D25 3.13991 0.00006 0.00000 0.00207 0.00207 -3.14120 + D26 -0.00646 0.00004 0.00017 0.00042 0.00059 -0.00587 + D27 -0.00070 0.00006 0.00024 0.00025 0.00048 -0.00021 + D28 3.13798 -0.00001 0.00021 -0.00162 -0.00141 3.13656 + D29 3.14156 0.00023 0.00016 0.00445 0.00460 -3.13702 + D30 -0.00295 0.00016 0.00013 0.00258 0.00270 -0.00025 + D31 -0.00329 -0.00007 -0.00009 -0.00111 -0.00119 -0.00448 + D32 3.13720 0.00002 -0.00003 0.00057 0.00053 3.13774 + D33 -3.14009 -0.00006 -0.00025 0.00055 0.00029 -3.13979 + D34 0.00041 0.00003 -0.00020 0.00222 0.00202 0.00243 + D35 0.00114 0.00007 0.00002 0.00122 0.00123 0.00238 + D36 -3.13935 -0.00002 -0.00004 -0.00046 -0.00050 -3.13985 + D37 -3.13752 0.00014 0.00005 0.00309 0.00314 -3.13438 + D38 0.00517 0.00005 -0.00001 0.00142 0.00141 0.00658 + D39 -3.13424 0.00012 -0.00030 0.00399 0.00369 -3.13055 + D40 0.00929 0.00010 -0.00018 0.00237 0.00220 0.01148 + D41 0.00542 -0.00014 -0.00047 -0.00013 -0.00060 0.00483 + D42 -3.13424 -0.00017 -0.00034 -0.00175 -0.00209 -3.13633 + D43 3.12673 -0.00008 0.00063 -0.00531 -0.00467 3.12206 + D44 -0.02067 -0.00022 0.00114 -0.01309 -0.01196 -0.03262 + D45 -0.01293 0.00018 0.00080 -0.00119 -0.00040 -0.01332 + D46 3.12286 0.00005 0.00130 -0.00898 -0.00768 3.11518 + D47 0.00369 0.00001 -0.00015 0.00116 0.00101 0.00470 + D48 3.13985 0.00002 0.00001 0.00042 0.00042 3.14027 + D49 -3.13985 0.00004 -0.00027 0.00279 0.00252 -3.13733 + D50 -0.00370 0.00005 -0.00012 0.00205 0.00194 -0.00176 + D51 0.01134 -0.00009 -0.00051 0.00149 0.00099 0.01232 + D52 -3.13953 -0.00008 -0.00012 -0.00130 -0.00142 -3.14095 + D53 -3.12438 0.00004 -0.00102 0.00937 0.00835 -3.11603 + D54 0.00794 0.00005 -0.00063 0.00658 0.00595 0.01389 + D55 -0.00539 0.00008 0.00045 -0.00087 -0.00042 -0.00581 + D56 3.13977 0.00002 0.00025 -0.00093 -0.00068 3.13909 + D57 -3.14152 0.00007 0.00029 -0.00013 0.00016 -3.14136 + D58 0.00364 0.00001 0.00009 -0.00019 -0.00009 0.00354 + D59 -0.00210 -0.00004 -0.00012 -0.00045 -0.00057 -0.00267 + D60 3.13592 0.00001 0.00008 -0.00038 -0.00031 3.13561 + D61 -3.13439 -0.00005 -0.00051 0.00235 0.00185 -3.13254 + D62 0.00364 0.00001 -0.00031 0.00242 0.00210 0.00574 + Item Value Threshold Converged? + Maximum Force 0.013111 0.000450 NO + RMS Force 0.001456 0.000300 NO + Maximum Displacement 0.350700 0.001800 NO + RMS Displacement 0.069573 0.001200 NO + Predicted change in Energy=-1.102747D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.395894 2.411777 -0.012826 + 2 6 0 -0.810936 1.231483 -0.060750 + 3 6 0 0.620714 1.332393 -0.035016 + 4 8 0 -0.356926 3.345443 -0.027896 + 5 6 0 0.838971 2.673690 -0.062359 + 6 1 0 1.703153 3.321005 -0.033145 + 7 6 0 -1.629390 0.010541 -0.099835 + 8 6 0 -2.882626 -0.015301 0.528470 + 9 6 0 -1.166898 -1.129334 -0.774365 + 10 6 0 -3.665168 -1.168535 0.479664 + 11 1 0 -3.231283 0.871995 1.045821 + 12 6 0 -1.953219 -2.280432 -0.817417 + 13 1 0 -0.199874 -1.108358 -1.263929 + 14 6 0 -3.201771 -2.303549 -0.190346 + 15 1 0 -4.633837 -1.183568 0.969279 + 16 1 0 -1.592679 -3.157988 -1.344627 + 17 1 0 -3.811067 -3.201502 -0.224071 + 18 6 0 1.607589 0.247566 0.082040 + 19 6 0 1.406443 -0.806200 0.987653 + 20 6 0 2.768202 0.256603 -0.706252 + 21 6 0 2.351178 -1.825371 1.104402 + 22 1 0 0.507743 -0.819719 1.595798 + 23 6 0 3.717893 -0.759921 -0.580347 + 24 1 0 2.914006 1.057602 -1.425170 + 25 6 0 3.511017 -1.803845 0.323795 + 26 1 0 2.185451 -2.634456 1.809011 + 27 1 0 4.612286 -0.741669 -1.195463 + 28 1 0 4.246526 -2.597213 0.417911 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.318168 0.000000 + 3 C 2.287416 1.435432 0.000000 + 4 O 1.396930 2.162414 2.237902 0.000000 + 5 C 2.250705 2.191382 1.359214 1.372082 0.000000 + 6 H 3.229737 3.269176 2.264124 2.060231 1.080130 + 7 C 2.414130 1.470405 2.610452 3.570141 3.631332 + 8 C 2.897254 2.488685 3.795680 4.240673 4.629259 + 9 C 3.629304 2.491869 3.130861 4.608351 4.358148 + 10 C 4.267410 3.768126 4.988820 5.619438 5.945061 + 11 H 2.619220 2.685482 4.027165 3.941160 4.587061 + 12 C 4.793204 3.769735 4.504418 5.901014 5.736703 + 13 H 3.922636 2.701090 2.853218 4.624801 4.102055 + 14 C 5.052426 4.269583 5.277840 6.326978 6.412245 + 15 H 4.937136 4.637672 5.911766 6.308587 6.774536 + 16 H 5.730157 4.639710 5.174718 6.749480 6.447139 + 17 H 6.114458 5.355261 6.342920 7.404868 7.494457 + 18 C 3.703204 2.614908 1.471215 3.669911 2.549059 + 19 C 4.382856 3.188741 2.497358 4.623522 3.678884 + 20 C 4.739758 3.765274 2.493910 4.446069 3.158930 + 21 C 5.765602 4.549824 3.776804 5.945860 4.887704 + 22 H 4.080939 2.947964 2.702572 4.553308 3.881121 + 23 C 6.044217 4.974531 3.777258 5.810625 4.510675 + 24 H 4.733260 3.970777 2.695780 4.229136 2.962223 + 25 C 6.477851 5.295315 4.280021 6.449793 5.228505 + 26 H 6.450550 5.236394 4.645936 6.752563 5.787180 + 27 H 6.887748 5.881516 4.645537 6.539172 5.214069 + 28 H 7.557275 6.361284 5.365953 7.530317 6.294800 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.697814 0.000000 + 8 C 5.698748 1.402154 0.000000 + 9 C 5.347160 1.402927 2.425319 0.000000 + 10 C 7.016967 2.422898 1.394526 2.795618 0.000000 + 11 H 5.613419 2.149579 1.084670 3.402951 2.161609 + 12 C 6.735001 2.422468 2.793927 1.394697 2.418575 + 13 H 4.975500 2.156517 3.406556 1.084088 3.879690 + 14 C 7.464490 2.799213 2.419634 2.420861 1.397106 + 15 H 7.839227 3.405232 2.150790 3.881096 1.085481 + 16 H 7.386464 3.404472 3.879296 2.149866 3.403112 + 17 H 8.543195 3.884891 3.402969 3.404165 2.156266 + 18 C 3.077081 3.250737 4.520004 3.213575 5.474068 + 19 C 4.261911 3.326556 4.385486 3.135475 5.109851 + 20 C 3.313301 4.446021 5.790538 4.172586 6.695198 + 21 C 5.310286 4.545952 5.567832 4.048591 6.084254 + 22 H 4.607391 2.851638 3.644294 2.918553 4.333661 + 23 C 4.583946 5.423830 6.734299 4.902580 7.469952 + 24 H 2.920085 4.847195 6.210377 4.675469 7.202056 + 25 C 5.446087 5.467654 6.642248 4.852196 7.205938 + 26 H 6.252493 5.019235 5.846808 4.491934 6.176231 + 27 H 5.130240 6.381593 7.724847 5.807458 8.456034 + 28 H 6.457360 6.449405 7.583093 5.734226 8.039890 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.878518 0.000000 + 13 H 4.294902 2.155771 0.000000 + 14 C 3.407794 1.397368 3.404769 0.000000 + 15 H 2.489650 3.403103 4.965169 2.156363 0.000000 + 16 H 4.963872 1.085377 2.479395 2.156759 4.301295 + 17 H 4.306060 2.156857 4.301543 1.085679 2.484572 + 18 C 4.973275 4.458604 2.630036 5.450902 6.464576 + 19 C 4.932365 4.088883 2.782297 4.986520 6.052085 + 20 C 6.280310 5.361037 3.314152 6.516220 7.724745 + 21 C 6.200249 4.735853 3.554007 5.721912 7.015740 + 22 H 4.140614 3.743477 2.960080 4.376364 5.192375 + 23 C 7.321108 5.876195 3.992192 7.100468 8.504835 + 24 H 6.626072 5.933103 3.796529 7.086950 8.229591 + 25 C 7.289722 5.602443 4.095764 6.750969 8.193903 + 26 H 6.497590 4.914473 4.178721 5.755788 7.022316 + 27 H 8.315578 6.754003 4.826597 8.031763 9.506428 + 28 H 8.267242 6.329551 4.981541 7.478860 9.009065 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485717 0.000000 + 18 C 4.886194 6.430522 0.000000 + 19 C 4.468240 5.867552 1.403929 0.000000 + 20 C 5.575324 7.448341 1.403036 2.419350 0.000000 + 21 C 4.829867 6.452274 2.428007 1.394584 2.790519 + 22 H 4.304111 5.257085 2.154117 1.085212 3.401114 + 23 C 5.876821 7.922973 2.430467 2.793486 1.396813 + 24 H 6.171539 8.050417 2.152804 3.401208 1.086140 + 25 C 5.537603 7.474391 2.808873 2.421824 2.420375 + 26 H 4.949119 6.357138 3.409165 2.150350 3.876128 + 27 H 6.660513 8.828775 3.411569 3.879122 2.153258 + 28 H 6.125138 8.105684 3.894812 3.405642 3.404915 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.156631 0.000000 + 23 C 2.416914 3.878691 0.000000 + 24 H 3.876473 4.294261 2.159479 0.000000 + 25 C 1.398227 3.406780 1.396441 3.406343 0.000000 + 26 H 1.085614 2.480612 3.401660 4.962057 2.157060 + 27 H 3.402411 4.964322 1.085652 2.484813 2.156189 + 28 H 2.158553 4.304114 2.156760 4.304675 1.085939 + 26 27 28 + 26 H 0.000000 + 27 H 4.301050 0.000000 + 28 H 2.486880 2.485920 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.280820 2.509193 0.032064 + 2 6 0 -0.747517 1.306013 -0.042183 + 3 6 0 0.687104 1.344048 -0.012474 + 4 8 0 -0.202293 3.396965 0.039582 + 5 6 0 0.963405 2.674878 -0.008853 + 6 1 0 1.854792 3.283221 0.036181 + 7 6 0 -1.618084 0.122973 -0.110161 + 8 6 0 -2.872616 0.137243 0.515924 + 9 6 0 -1.204025 -1.020221 -0.810066 + 10 6 0 -3.704347 -0.979508 0.439819 + 11 1 0 -3.183566 1.026807 1.053043 + 12 6 0 -2.039451 -2.134807 -0.880374 + 13 1 0 -0.235947 -1.030090 -1.297892 + 14 6 0 -3.289183 -2.117989 -0.255454 + 15 1 0 -4.673812 -0.963632 0.927831 + 16 1 0 -1.716185 -3.014932 -1.427112 + 17 1 0 -3.936788 -2.987635 -0.310436 + 18 6 0 1.625730 0.215004 0.080871 + 19 6 0 1.377100 -0.849424 0.961890 + 20 6 0 2.787342 0.191620 -0.705652 + 21 6 0 2.276474 -1.911055 1.056383 + 22 1 0 0.477348 -0.837779 1.568517 + 23 6 0 3.691763 -0.867791 -0.601939 + 24 1 0 2.969312 1.001728 -1.405875 + 25 6 0 3.437839 -1.922106 0.277828 + 26 1 0 2.074280 -2.728048 1.742092 + 27 1 0 4.587432 -0.874363 -1.215432 + 28 1 0 4.138030 -2.748604 0.354618 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6613707 0.4090699 0.2730732 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1078.4576714511 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1078.4406024005 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.659878569 A.U. after 14 cycles + Convg = 0.4704D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1857190093D+00 E2= -0.1040842051D+00 + alpha-beta T2 = 0.9365790714D+00 E2= -0.5450537211D+00 + beta-beta T2 = 0.1857190093D+00 E2= -0.1040842051D+00 + E2(B2PLYPD) = -0.7532221313D+00 E(B2PLYPD) = -0.70741310069989D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.61D-03 Max=6.10D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.23D-04 Max=1.40D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.16D-04 Max=1.75D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=8.34D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.35D-04 Max=4.01D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.40D-05 Max=1.14D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.10D-05 Max=4.66D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.77D-06 Max=1.92D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.49D-06 Max=9.25D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=2.29D-06 Max=6.87D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=8.80D-07 Max=3.52D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=5.16D-07 Max=1.50D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.89D-07 Max=4.04D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=1.11D-07 Max=3.05D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.93D-08 Max=1.26D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=1.58D-08 Max=2.68D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=6.64D-09 Max=1.44D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=2.57D-09 Max=8.26D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=1.40D-09 Max=4.03D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=5.44D-10 Max=1.32D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.49D-10 Max=4.10D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=9.12D-11 Max=1.59D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.98D-11 Max=5.72D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.002907652 0.003807928 -0.006599311 + 2 6 -0.002488409 -0.004948260 0.007411978 + 3 6 0.002740839 -0.003847136 -0.002427736 + 4 8 0.011741957 -0.005629383 -0.000880809 + 5 6 -0.016564835 0.014014803 0.005272151 + 6 1 0.001780703 -0.003239912 -0.000079953 + 7 6 0.000049572 -0.000702524 0.000722653 + 8 6 -0.001048885 -0.000877769 -0.000108151 + 9 6 -0.001978878 -0.000490420 -0.000736284 + 10 6 0.000258223 0.000487967 0.000020449 + 11 1 0.000054434 -0.000176613 0.000033334 + 12 6 -0.000107290 0.000241837 -0.000087830 + 13 1 -0.001027943 -0.000398652 -0.000432808 + 14 6 0.000193635 -0.000258710 -0.000109512 + 15 1 0.000036385 0.000089671 -0.000057532 + 16 1 0.000037657 -0.000028416 0.000012496 + 17 1 0.000148219 0.000069299 -0.000006178 + 18 6 0.002250823 0.000849541 -0.003687304 + 19 6 0.000623865 0.000060244 0.001193269 + 20 6 0.000703506 -0.000702222 0.000880585 + 21 6 0.000068077 0.000839720 -0.000152854 + 22 1 0.000699339 -0.000173341 -0.000025335 + 23 6 -0.000530857 0.000496951 -0.000101965 + 24 1 0.000231291 -0.000177287 0.000068380 + 25 6 -0.000206195 0.000092829 -0.000078135 + 26 1 -0.000118186 0.000208569 -0.000045405 + 27 1 -0.000121268 0.000106843 0.000057522 + 28 1 -0.000333432 0.000284442 -0.000055715 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016564835 RMS 0.003269103 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.022794066 RMS 0.003359164 + Search for a local minimum. + Step number 14 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 11 12 14 13 + DE= 1.07D-03 DEPred=-1.10D-03 R=-9.75D-01 + Trust test=-9.75D-01 RLast= 5.23D-01 DXMaxT set to 3.62D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00156 0.00766 0.00943 0.01501 0.01520 + Eigenvalues --- 0.01862 0.01918 0.02033 0.02052 0.02088 + Eigenvalues --- 0.02090 0.02108 0.02111 0.02123 0.02128 + Eigenvalues --- 0.02131 0.02135 0.02141 0.02142 0.02146 + Eigenvalues --- 0.02156 0.02156 0.02160 0.04522 0.15747 + Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16029 + Eigenvalues --- 0.17486 0.21989 0.21999 0.22000 0.22001 + Eigenvalues --- 0.23398 0.23469 0.24740 0.24901 0.25253 + Eigenvalues --- 0.26206 0.31824 0.35324 0.35350 0.35358 + Eigenvalues --- 0.35358 0.35369 0.35388 0.35394 0.35406 + Eigenvalues --- 0.35438 0.35659 0.38508 0.38865 0.41169 + Eigenvalues --- 0.41505 0.41840 0.41864 0.44018 0.45246 + Eigenvalues --- 0.45295 0.45469 0.45658 0.46226 0.46261 + Eigenvalues --- 0.46802 0.47000 0.54737 0.72138 0.80385 + Eigenvalues --- 0.88947 1.13326 3.363621000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-5.78359699D-04 EMin= 1.55686482D-03 + Quartic linear search produced a step of -0.69158. + Iteration 1 RMS(Cart)= 0.07161272 RMS(Int)= 0.00958749 + Iteration 2 RMS(Cart)= 0.00281377 RMS(Int)= 0.00013962 + Iteration 3 RMS(Cart)= 0.00014254 RMS(Int)= 0.00012508 + Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012508 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.49098 -0.00215 0.00337 0.00627 0.00975 2.50073 + R2 2.63982 -0.00515 0.00246 0.00520 0.00749 2.64730 + R3 2.71257 0.01250 -0.00311 0.00404 0.00126 2.71383 + R4 2.77866 0.00360 0.00274 0.00285 0.00559 2.78426 + R5 2.56854 0.00292 0.00645 0.00400 0.01040 2.57894 + R6 2.78019 0.00064 0.00316 -0.00241 0.00075 2.78094 + R7 3.89327 -0.01377 0.00577 -0.00881 -0.00328 3.88999 + R8 2.04115 0.01039 0.00127 0.00175 0.00321 2.04436 + R9 2.64969 0.00092 -0.00038 0.00160 0.00122 2.65091 + R10 2.65115 0.00068 -0.00146 0.00172 0.00026 2.65141 + R11 2.63527 -0.00053 -0.00003 -0.00033 -0.00036 2.63491 + R12 2.04973 -0.00015 0.00013 -0.00043 -0.00030 2.04943 + R13 2.63560 -0.00028 -0.00027 0.00019 -0.00008 2.63552 + R14 2.04863 -0.00073 0.00046 -0.00061 -0.00014 2.04849 + R15 2.64015 -0.00022 -0.00018 0.00010 -0.00008 2.64006 + R16 2.05126 -0.00006 -0.00003 -0.00004 -0.00007 2.05119 + R17 2.64064 -0.00069 -0.00022 -0.00053 -0.00075 2.63990 + R18 2.05107 0.00003 -0.00009 0.00020 0.00011 2.05118 + R19 2.05164 -0.00014 -0.00013 -0.00002 -0.00015 2.05149 + R20 2.65304 -0.00001 -0.00085 0.00074 -0.00011 2.65293 + R21 2.65135 -0.00014 -0.00067 -0.00013 -0.00080 2.65056 + R22 2.63538 -0.00107 0.00009 -0.00084 -0.00075 2.63463 + R23 2.05075 -0.00059 0.00029 -0.00098 -0.00069 2.05006 + R24 2.63959 -0.00129 -0.00038 -0.00090 -0.00128 2.63831 + R25 2.05251 -0.00014 -0.00025 0.00006 -0.00018 2.05233 + R26 2.64227 -0.00050 -0.00062 -0.00004 -0.00066 2.64160 + R27 2.05151 -0.00017 -0.00013 -0.00001 -0.00014 2.05137 + R28 2.63889 -0.00054 -0.00005 -0.00044 -0.00049 2.63840 + R29 2.05158 -0.00013 -0.00007 -0.00012 -0.00019 2.05139 + R30 2.05213 -0.00044 -0.00032 -0.00012 -0.00043 2.05169 + A1 1.84213 -0.00725 -0.00670 0.00898 0.00272 1.84485 + A2 1.95951 -0.00791 0.00081 -0.00956 -0.00852 1.95099 + A3 2.09146 -0.00098 -0.00400 -0.00106 -0.00579 2.08566 + A4 2.23192 0.00896 0.00335 0.01166 0.01427 2.24618 + A5 1.80202 -0.00874 -0.00698 0.00056 -0.00593 1.79609 + A6 2.23777 0.01085 0.01512 0.00787 0.02288 2.26065 + A7 2.24150 -0.00220 -0.00695 -0.00859 -0.01565 2.22585 + A8 2.09543 -0.00152 -0.00099 -0.00252 -0.00353 2.09190 + A9 2.09895 0.00325 0.00087 0.00579 0.00664 2.10559 + A10 2.08877 -0.00174 0.00015 -0.00340 -0.00326 2.08551 + A11 2.09568 0.00081 -0.00009 0.00167 0.00158 2.09726 + A12 2.07825 -0.00036 0.00022 -0.00104 -0.00082 2.07743 + A13 2.10925 -0.00045 -0.00014 -0.00062 -0.00075 2.10850 + A14 2.09389 0.00084 0.00046 0.00176 0.00221 2.09611 + A15 2.08917 0.00024 -0.00074 0.00138 0.00064 2.08981 + A16 2.10011 -0.00108 0.00029 -0.00316 -0.00288 2.09723 + A17 2.09728 0.00017 -0.00029 0.00055 0.00026 2.09754 + A18 2.09028 -0.00016 0.00010 -0.00055 -0.00044 2.08984 + A19 2.09561 -0.00001 0.00019 0.00000 0.00019 2.09580 + A20 2.09850 0.00019 -0.00049 0.00034 -0.00015 2.09835 + A21 2.08866 -0.00011 0.00021 -0.00001 0.00019 2.08885 + A22 2.09602 -0.00008 0.00029 -0.00034 -0.00005 2.09597 + A23 2.09223 -0.00028 0.00026 -0.00092 -0.00067 2.09157 + A24 2.09518 0.00022 -0.00004 0.00081 0.00077 2.09595 + A25 2.09577 0.00006 -0.00022 0.00011 -0.00011 2.09566 + A26 2.10444 0.00033 -0.00199 0.00153 -0.00048 2.10396 + A27 2.10068 -0.00006 0.00113 -0.00126 -0.00014 2.10054 + A28 2.07805 -0.00027 0.00087 -0.00035 0.00049 2.07854 + A29 2.10073 -0.00016 -0.00002 -0.00054 -0.00056 2.10016 + A30 2.08229 0.00044 -0.00046 0.00163 0.00117 2.08346 + A31 2.10016 -0.00028 0.00048 -0.00109 -0.00060 2.09956 + A32 2.10260 0.00032 -0.00067 0.00068 0.00001 2.10261 + A33 2.08023 0.00010 0.00005 0.00070 0.00076 2.08099 + A34 2.10028 -0.00042 0.00066 -0.00143 -0.00076 2.09951 + A35 2.09896 0.00020 -0.00076 0.00070 -0.00006 2.09890 + A36 2.08929 -0.00028 0.00057 -0.00093 -0.00035 2.08894 + A37 2.09492 0.00008 0.00019 0.00023 0.00042 2.09533 + A38 2.09633 -0.00014 -0.00007 -0.00019 -0.00027 2.09606 + A39 2.09072 -0.00004 0.00008 -0.00034 -0.00026 2.09046 + A40 2.09608 0.00018 0.00001 0.00054 0.00055 2.09663 + A41 2.08963 0.00006 0.00067 -0.00021 0.00045 2.09008 + A42 2.09693 -0.00006 -0.00036 0.00004 -0.00032 2.09660 + A43 2.09662 -0.00001 -0.00031 0.00018 -0.00012 2.09650 + A44 3.75259 -0.02279 -0.02843 -0.00337 -0.03209 3.72050 + A45 0.32260 -0.00074 -0.19720 -0.05780 -0.25501 0.06759 + D1 0.05562 -0.00047 -0.06582 0.00391 -0.06162 -0.00600 + D2 -3.11047 0.00248 -0.05667 0.04596 -0.01101 -3.12148 + D3 -0.07155 0.00586 0.07683 -0.00790 0.06893 -0.00262 + D4 3.00766 0.00416 0.10683 -0.01091 0.09600 3.10366 + D5 3.09696 0.00283 0.06683 -0.05386 0.01289 3.10985 + D6 -0.10701 0.00112 0.09683 -0.05687 0.03996 -0.06705 + D7 -0.53582 -0.00258 -0.07956 -0.01870 -0.09833 -0.63415 + D8 2.59625 -0.00340 -0.07523 -0.03452 -0.10984 2.48641 + D9 2.57706 0.00059 -0.06885 0.03023 -0.03854 2.53852 + D10 -0.57406 -0.00024 -0.06453 0.01441 -0.05005 -0.62411 + D11 -0.74169 -0.00006 -0.10303 0.00986 -0.09314 -0.83483 + D12 2.40620 0.00079 -0.10604 0.02546 -0.08055 2.32566 + D13 2.32237 -0.00221 -0.06565 0.00666 -0.05901 2.26335 + D14 -0.81293 -0.00136 -0.06865 0.02226 -0.04642 -0.85935 + D15 3.12988 -0.00038 0.00273 -0.00645 -0.00369 3.12620 + D16 -0.00775 -0.00050 0.00452 -0.01086 -0.00631 -0.01406 + D17 -0.00224 0.00041 -0.00157 0.00923 0.00764 0.00540 + D18 -3.13988 0.00029 0.00022 0.00482 0.00502 -3.13485 + D19 -3.13196 0.00044 -0.00276 0.00656 0.00383 -3.12813 + D20 0.00488 0.00016 0.00007 -0.00041 -0.00032 0.00456 + D21 0.00014 -0.00039 0.00154 -0.00919 -0.00765 -0.00751 + D22 3.13698 -0.00067 0.00437 -0.01617 -0.01180 3.12519 + D23 0.00442 -0.00015 0.00039 -0.00306 -0.00267 0.00176 + D24 3.13975 -0.00011 0.00141 -0.00288 -0.00147 3.13828 + D25 -3.14120 -0.00003 -0.00143 0.00143 0.00000 -3.14120 + D26 -0.00587 0.00002 -0.00041 0.00160 0.00120 -0.00467 + D27 -0.00021 0.00010 -0.00033 0.00301 0.00268 0.00247 + D28 3.13656 0.00004 0.00098 0.00024 0.00122 3.13778 + D29 -3.13702 0.00038 -0.00318 0.01001 0.00684 -3.13018 + D30 -0.00025 0.00032 -0.00187 0.00724 0.00537 0.00513 + D31 -0.00448 -0.00013 0.00083 -0.00317 -0.00235 -0.00683 + D32 3.13774 0.00003 -0.00037 0.00069 0.00032 3.13806 + D33 -3.13979 -0.00018 -0.00020 -0.00334 -0.00355 3.13984 + D34 0.00243 -0.00002 -0.00140 0.00052 -0.00088 0.00155 + D35 0.00238 0.00016 -0.00085 0.00319 0.00234 0.00472 + D36 -3.13985 0.00000 0.00034 -0.00067 -0.00033 -3.14018 + D37 -3.13438 0.00022 -0.00217 0.00598 0.00381 -3.13057 + D38 0.00658 0.00006 -0.00097 0.00211 0.00114 0.00772 + D39 -3.13055 0.00051 -0.00255 0.00837 0.00582 -3.12473 + D40 0.01148 0.00038 -0.00152 0.00571 0.00419 0.01567 + D41 0.00483 -0.00032 0.00041 -0.00703 -0.00662 -0.00179 + D42 -3.13633 -0.00046 0.00145 -0.00969 -0.00825 3.13861 + D43 3.12206 -0.00042 0.00323 -0.00641 -0.00318 3.11888 + D44 -0.03262 -0.00047 0.00827 -0.01125 -0.00298 -0.03561 + D45 -0.01332 0.00042 0.00028 0.00895 0.00923 -0.00409 + D46 3.11518 0.00036 0.00531 0.00411 0.00943 3.12461 + D47 0.00470 0.00002 -0.00070 0.00054 -0.00015 0.00455 + D48 3.14027 0.00003 -0.00029 0.00068 0.00039 3.14066 + D49 -3.13733 0.00015 -0.00174 0.00323 0.00149 -3.13585 + D50 -0.00176 0.00016 -0.00134 0.00337 0.00203 0.00026 + D51 0.01232 -0.00021 -0.00068 -0.00439 -0.00507 0.00725 + D52 -3.14095 -0.00011 0.00098 -0.00333 -0.00235 3.13988 + D53 -3.11603 -0.00016 -0.00578 0.00049 -0.00529 -3.12131 + D54 0.01389 -0.00006 -0.00411 0.00155 -0.00256 0.01132 + D55 -0.00581 0.00019 0.00029 0.00411 0.00441 -0.00141 + D56 3.13909 0.00005 0.00047 0.00116 0.00163 3.14072 + D57 -3.14136 0.00019 -0.00011 0.00398 0.00387 -3.13749 + D58 0.00354 0.00004 0.00007 0.00103 0.00109 0.00463 + D59 -0.00267 -0.00010 0.00039 -0.00219 -0.00180 -0.00447 + D60 3.13561 0.00005 0.00021 0.00076 0.00097 3.13659 + D61 -3.13254 -0.00020 -0.00128 -0.00325 -0.00453 -3.13707 + D62 0.00574 -0.00005 -0.00145 -0.00030 -0.00176 0.00398 + Item Value Threshold Converged? + Maximum Force 0.022794 0.000450 NO + RMS Force 0.003359 0.000300 NO + Maximum Displacement 0.277412 0.001800 NO + RMS Displacement 0.071467 0.001200 NO + Predicted change in Energy=-5.575397D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.385850 2.394018 -0.099950 + 2 6 0 -0.812604 1.202109 -0.055887 + 3 6 0 0.618685 1.301121 0.007213 + 4 8 0 -0.336479 3.321170 -0.058626 + 5 6 0 0.831966 2.648991 -0.007209 + 6 1 0 1.719370 3.266615 0.030305 + 7 6 0 -1.650769 -0.008463 -0.108774 + 8 6 0 -2.900715 -0.020817 0.527887 + 9 6 0 -1.222641 -1.144476 -0.812178 + 10 6 0 -3.707118 -1.156642 0.466389 + 11 1 0 -3.226900 0.863592 1.064160 + 12 6 0 -2.032268 -2.278679 -0.868269 + 13 1 0 -0.264176 -1.133874 -1.318454 + 14 6 0 -3.273695 -2.288951 -0.227730 + 15 1 0 -4.671705 -1.159738 0.964138 + 16 1 0 -1.695952 -3.152522 -1.417324 + 17 1 0 -3.901315 -3.173636 -0.271903 + 18 6 0 1.627538 0.234891 0.112118 + 19 6 0 1.484379 -0.792281 1.058311 + 20 6 0 2.757908 0.244509 -0.718244 + 21 6 0 2.453041 -1.789048 1.167394 + 22 1 0 0.613268 -0.802615 1.704803 + 23 6 0 3.730027 -0.750848 -0.602322 + 24 1 0 2.863107 1.029063 -1.461815 + 25 6 0 3.578605 -1.771139 0.338635 + 26 1 0 2.332252 -2.577892 1.903284 + 27 1 0 4.599619 -0.733338 -1.251878 + 28 1 0 4.332029 -2.547986 0.425955 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.323328 0.000000 + 3 C 2.285622 1.436097 0.000000 + 4 O 1.400892 2.171893 2.235457 0.000000 + 5 C 2.234350 2.190992 1.364716 1.348974 0.000000 + 6 H 3.228124 3.268105 2.252822 2.058495 1.081829 + 7 C 2.417059 1.473365 2.622764 3.579990 3.638180 + 8 C 2.918976 2.489286 3.795366 4.253020 4.620293 + 9 C 3.613148 2.499313 3.169042 4.614663 4.388595 + 10 C 4.279744 3.770237 4.996401 5.629178 5.942257 + 11 H 2.662109 2.682894 4.012118 3.956624 4.561784 + 12 C 4.779359 3.776696 4.539713 5.906736 5.764304 + 13 H 3.897297 2.711396 2.909646 4.630315 4.151019 + 14 C 5.050790 4.274810 5.300419 6.334768 6.425601 + 15 H 4.955634 4.638042 5.912679 6.318131 6.763160 + 16 H 5.709268 4.647217 5.217451 6.752993 6.483544 + 17 H 6.111948 5.360406 6.366456 7.411886 7.508462 + 18 C 3.713127 2.630216 1.471610 3.662190 2.544613 + 19 C 4.442103 3.239624 2.497311 4.635034 3.661055 + 20 C 4.708864 3.755565 2.493790 4.413181 3.161701 + 21 C 5.817326 4.594331 3.776245 5.949695 4.868651 + 22 H 4.179960 3.025237 2.703247 4.584463 3.859067 + 23 C 6.026172 4.974750 3.776580 5.780433 4.506864 + 24 H 4.665985 3.939217 2.696199 4.178522 2.977512 + 25 C 6.495129 5.317760 4.278989 6.435628 5.215475 + 26 H 6.523581 5.293097 4.645227 6.765363 5.763778 + 27 H 6.850776 5.870989 4.644585 6.498303 5.213881 + 28 H 7.575891 6.384563 5.364690 7.515103 6.280656 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.701417 0.000000 + 8 C 5.692099 1.402802 0.000000 + 9 C 5.368699 1.403067 2.423699 0.000000 + 10 C 7.014425 2.424396 1.394333 2.794192 0.000000 + 11 H 5.595442 2.149521 1.084511 3.401475 2.160852 + 12 C 6.755185 2.424099 2.793097 1.394655 2.417727 + 13 H 5.011778 2.156970 3.405761 1.084012 3.878148 + 14 C 7.474062 2.801546 2.419608 2.420377 1.397062 + 15 H 7.830102 3.406263 2.150317 3.879636 1.085446 + 16 H 7.413864 3.405796 3.878514 2.149994 3.402455 + 17 H 8.553378 3.887144 3.403107 3.403629 2.156630 + 18 C 3.034218 3.294740 4.554484 3.298559 5.524530 + 19 C 4.193645 3.435929 4.483922 3.309188 5.237821 + 20 C 3.282074 4.457789 5.800280 4.216974 6.720353 + 21 C 5.233639 4.651918 5.674356 4.224312 6.232087 + 22 H 4.537184 3.007591 3.787403 3.134106 4.508297 + 23 C 4.536846 5.454144 6.765874 4.972715 7.524489 + 24 H 2.922532 4.825170 6.187310 4.673289 7.187707 + 25 C 5.378735 5.536565 6.714241 4.976850 7.312708 + 26 H 6.167815 5.149252 5.984504 4.697411 6.368564 + 27 H 5.093078 6.395271 7.741464 5.853297 8.493145 + 28 H 6.386871 6.521425 7.662217 5.861499 8.158760 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.877537 0.000000 + 13 H 4.294701 2.153926 0.000000 + 14 C 3.407300 1.396973 3.403099 0.000000 + 15 H 2.488239 3.402407 4.963589 2.156410 0.000000 + 16 H 4.962936 1.085435 2.476832 2.156422 4.300890 + 17 H 4.305707 2.156371 4.299382 1.085600 2.485374 + 18 C 4.986704 4.546799 2.738364 5.523347 6.507795 + 19 C 4.993805 4.276435 2.970377 5.151037 6.167760 + 20 C 6.275201 5.416159 3.375379 6.560431 7.746062 + 21 C 6.269679 4.949915 3.740583 5.915385 7.155372 + 22 H 4.234803 3.974711 3.165394 4.588285 5.348558 + 23 C 7.333649 5.967331 4.075930 7.180404 8.556290 + 24 H 6.595158 5.937858 3.805095 7.084668 8.212764 + 25 C 7.333695 5.761607 4.233085 6.895137 8.296547 + 26 H 6.591821 5.178809 4.382489 6.004277 7.207536 + 27 H 8.316767 6.820350 4.880713 8.090605 9.542013 + 28 H 8.317666 6.500140 5.115445 7.638157 9.126013 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485168 0.000000 + 18 C 4.985915 6.506439 0.000000 + 19 C 4.670547 6.037054 1.403872 0.000000 + 20 C 5.644945 7.498546 1.402615 2.419288 0.000000 + 21 C 5.074837 6.660819 2.427219 1.394185 2.789969 + 22 H 4.538968 5.469056 2.154485 1.084846 3.401044 + 23 C 5.989450 8.013518 2.429519 2.793269 1.396134 + 24 H 6.186490 8.052079 2.152814 3.401356 1.086044 + 25 C 5.728225 7.634721 2.807513 2.421132 2.419374 + 26 H 5.251958 6.629005 3.408319 2.149715 3.875505 + 27 H 6.746410 8.898387 3.410457 3.878810 2.152406 + 28 H 6.332433 8.286520 3.893221 3.404628 3.403686 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.155602 0.000000 + 23 C 2.416702 3.878104 0.000000 + 24 H 3.875906 4.294681 2.158324 0.000000 + 25 C 1.397877 3.405536 1.396181 3.405098 0.000000 + 26 H 1.085540 2.479094 3.401459 4.961434 2.156937 + 27 H 3.402235 4.963643 1.085551 2.483064 2.156207 + 28 H 2.157850 4.302436 2.156262 4.303103 1.085709 + 26 27 28 + 26 H 0.000000 + 27 H 4.300974 0.000000 + 28 H 2.486464 2.485896 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.263241 2.501225 -0.035829 + 2 6 0 -0.746560 1.282975 -0.025571 + 3 6 0 0.688410 1.313075 0.022712 + 4 8 0 -0.170812 3.376792 0.013968 + 5 6 0 0.965025 2.649394 0.036252 + 6 1 0 1.880999 3.223565 0.077165 + 7 6 0 -1.641559 0.114711 -0.095853 + 8 6 0 -2.883727 0.146414 0.555197 + 9 6 0 -1.275270 -1.023582 -0.829826 + 10 6 0 -3.743560 -0.948499 0.477619 + 11 1 0 -3.161899 1.032526 1.115188 + 12 6 0 -2.138189 -2.116850 -0.901924 + 13 1 0 -0.322911 -1.046347 -1.347105 + 14 6 0 -3.371707 -2.083559 -0.247051 + 15 1 0 -4.701771 -0.917755 0.986617 + 16 1 0 -1.849535 -2.992591 -1.474573 + 17 1 0 -4.040904 -2.936487 -0.303755 + 18 6 0 1.646787 0.198434 0.091451 + 19 6 0 1.465461 -0.842508 1.015799 + 20 6 0 2.767294 0.174109 -0.751876 + 21 6 0 2.387025 -1.885988 1.090764 + 22 1 0 0.601884 -0.826833 1.672214 + 23 6 0 3.692452 -0.868283 -0.670084 + 24 1 0 2.901425 0.969859 -1.478706 + 25 6 0 3.503142 -1.901843 0.249283 + 26 1 0 2.237037 -2.685110 1.810003 + 27 1 0 4.554819 -0.876649 -1.329381 + 28 1 0 4.219886 -2.715079 0.310031 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6665699 0.3956868 0.2699204 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1074.3420596888 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1074.3255771825 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.662219967 A.U. after 13 cycles + Convg = 0.5255D-08 -V/T = 2.0069 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + + **** Warning!!: The largest alpha MO coefficient is 0.10514166D+02 + + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1853377208D+00 E2= -0.1039456915D+00 + alpha-beta T2 = 0.9349176707D+00 E2= -0.5445416397D+00 + beta-beta T2 = 0.1853377208D+00 E2= -0.1039456915D+00 + E2(B2PLYPD) = -0.7524330228D+00 E(B2PLYPD) = -0.70741465298989D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.60D-03 Max=6.05D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.09D-04 Max=1.52D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.05D-04 Max=1.75D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=8.16D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.30D-04 Max=3.85D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.23D-05 Max=1.10D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.05D-05 Max=4.90D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.52D-06 Max=1.97D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=1.04D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.28D-06 Max=6.81D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=9.30D-07 Max=4.00D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=5.10D-07 Max=1.45D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.75D-07 Max=3.69D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-07 Max=2.80D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.63D-08 Max=1.14D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=1.42D-08 Max=3.04D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=5.77D-09 Max=1.11D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=2.09D-09 Max=5.51D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=1.13D-09 Max=3.03D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=4.58D-10 Max=1.06D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.30D-10 Max=5.16D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=7.79D-11 Max=1.30D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.56D-11 Max=4.53D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001212553 0.000290916 0.000496183 + 2 6 -0.001175179 -0.000486281 -0.000549547 + 3 6 0.001626115 0.000540581 -0.000225289 + 4 8 0.000477063 -0.001996907 -0.000830823 + 5 6 -0.001636383 0.002831477 -0.000122946 + 6 1 -0.000245499 -0.001940407 0.000737232 + 7 6 -0.000120618 0.000115990 0.000616686 + 8 6 -0.000214100 -0.000345760 0.000084260 + 9 6 0.000045625 0.000103904 0.000387486 + 10 6 0.000140675 0.000282354 0.000026906 + 11 1 -0.000002367 -0.000008969 0.000062974 + 12 6 -0.000076324 0.000192260 0.000010750 + 13 1 0.000235093 -0.000023502 0.000125452 + 14 6 0.000018844 -0.000037438 -0.000159963 + 15 1 0.000020589 0.000068556 -0.000040738 + 16 1 0.000071511 0.000056585 0.000035752 + 17 1 0.000082840 0.000061300 0.000043250 + 18 6 -0.000096596 0.000293488 -0.000444582 + 19 6 -0.000070751 -0.000411547 -0.000434640 + 20 6 0.000490712 -0.000116298 0.000219659 + 21 6 -0.000090284 0.000176071 -0.000146240 + 22 1 -0.000132369 -0.000053983 -0.000036706 + 23 6 -0.000301066 0.000241966 0.000043627 + 24 1 -0.000002170 -0.000134600 0.000000985 + 25 6 0.000043337 0.000005914 0.000148451 + 26 1 -0.000030544 0.000073131 -0.000049995 + 27 1 -0.000061736 0.000055584 0.000025825 + 28 1 -0.000208972 0.000165618 -0.000024009 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002831477 RMS 0.000587911 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.004672108 RMS 0.000654337 + Search for a local minimum. + Step number 15 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 12 14 13 15 + DE= -4.78D-04 DEPred=-5.58D-04 R= 8.57D-01 + SS= 1.41D+00 RLast= 2.25D-01 DXNew= 6.0860D-01 6.7356D-01 + Trust test= 8.57D-01 RLast= 2.25D-01 DXMaxT set to 6.09D-01 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00160 0.00531 0.00903 0.01529 0.01722 + Eigenvalues --- 0.01863 0.01986 0.02050 0.02061 0.02090 + Eigenvalues --- 0.02098 0.02107 0.02123 0.02128 0.02131 + Eigenvalues --- 0.02135 0.02140 0.02142 0.02145 0.02155 + Eigenvalues --- 0.02156 0.02159 0.02272 0.04733 0.15831 + Eigenvalues --- 0.15989 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16023 + Eigenvalues --- 0.18043 0.21992 0.21999 0.22000 0.22003 + Eigenvalues --- 0.23391 0.23542 0.24737 0.24928 0.25252 + Eigenvalues --- 0.25857 0.34363 0.35323 0.35351 0.35358 + Eigenvalues --- 0.35358 0.35367 0.35388 0.35397 0.35407 + Eigenvalues --- 0.35447 0.36030 0.38621 0.40088 0.41393 + Eigenvalues --- 0.41513 0.41795 0.41968 0.42886 0.45278 + Eigenvalues --- 0.45326 0.45545 0.45636 0.46239 0.46267 + Eigenvalues --- 0.46717 0.46851 0.52939 0.71956 0.80630 + Eigenvalues --- 0.88655 1.03772 3.404921000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + RFO step: Lambda=-4.07252634D-04 EMin= 1.60271161D-03 + Quartic linear search produced a step of -0.12525. + Iteration 1 RMS(Cart)= 0.08287257 RMS(Int)= 0.00230295 + Iteration 2 RMS(Cart)= 0.00285547 RMS(Int)= 0.00002797 + Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00002672 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002672 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.50073 -0.00167 -0.00061 0.00131 0.00073 2.50146 + R2 2.64730 -0.00193 -0.00049 -0.00011 -0.00065 2.64666 + R3 2.71383 0.00203 -0.00072 0.01296 0.01232 2.72615 + R4 2.78426 -0.00054 -0.00020 0.00008 -0.00013 2.78413 + R5 2.57894 -0.00068 -0.00013 -0.00214 -0.00229 2.57665 + R6 2.78094 -0.00058 0.00048 -0.00384 -0.00336 2.77758 + R7 3.88999 -0.00128 0.00146 0.00141 0.00280 3.89279 + R8 2.04436 -0.00025 -0.00017 -0.00394 -0.00406 2.04030 + R9 2.65091 0.00003 -0.00022 0.00106 0.00084 2.65175 + R10 2.65141 -0.00046 -0.00030 0.00105 0.00075 2.65216 + R11 2.63491 -0.00039 0.00004 -0.00128 -0.00124 2.63367 + R12 2.04943 0.00002 0.00006 -0.00026 -0.00019 2.04923 + R13 2.63552 -0.00027 -0.00004 -0.00065 -0.00069 2.63483 + R14 2.04849 0.00015 0.00010 -0.00071 -0.00061 2.04788 + R15 2.64006 0.00007 -0.00002 0.00013 0.00011 2.64017 + R16 2.05119 -0.00004 0.00000 -0.00020 -0.00020 2.05100 + R17 2.63990 -0.00007 0.00005 -0.00061 -0.00056 2.63934 + R18 2.05118 -0.00004 -0.00003 0.00001 -0.00002 2.05115 + R19 2.05149 -0.00010 -0.00001 -0.00041 -0.00041 2.05107 + R20 2.65293 -0.00020 -0.00014 0.00041 0.00027 2.65320 + R21 2.65056 -0.00006 -0.00002 -0.00006 -0.00008 2.65047 + R22 2.63463 -0.00043 0.00011 -0.00227 -0.00216 2.63247 + R23 2.05006 0.00008 0.00014 -0.00077 -0.00063 2.04944 + R24 2.63831 -0.00053 0.00009 -0.00228 -0.00218 2.63613 + R25 2.05233 -0.00010 -0.00002 -0.00033 -0.00035 2.05198 + R26 2.64160 -0.00022 -0.00003 -0.00047 -0.00050 2.64110 + R27 2.05137 -0.00008 -0.00001 -0.00039 -0.00039 2.05098 + R28 2.63840 -0.00009 0.00005 -0.00081 -0.00075 2.63764 + R29 2.05139 -0.00006 0.00001 -0.00036 -0.00035 2.05105 + R30 2.05169 -0.00027 0.00000 -0.00124 -0.00124 2.05045 + A1 1.84485 -0.00239 -0.00155 0.01070 0.00926 1.85410 + A2 1.95099 -0.00080 0.00121 -0.01155 -0.01014 1.94085 + A3 2.08566 0.00068 0.00000 0.00142 0.00137 2.08703 + A4 2.24618 0.00013 -0.00118 0.00990 0.00867 2.25485 + A5 1.79609 -0.00108 -0.00052 -0.00061 -0.00103 1.79505 + A6 2.26065 0.00009 -0.00013 0.00167 0.00149 2.26214 + A7 2.22585 0.00097 0.00070 -0.00085 -0.00021 2.22564 + A8 2.09190 0.00039 0.00026 -0.00010 0.00016 2.09205 + A9 2.10559 -0.00060 -0.00067 0.00179 0.00111 2.10669 + A10 2.08551 0.00021 0.00044 -0.00187 -0.00144 2.08408 + A11 2.09726 -0.00010 -0.00021 0.00092 0.00071 2.09797 + A12 2.07743 0.00007 0.00014 -0.00043 -0.00029 2.07714 + A13 2.10850 0.00003 0.00007 -0.00049 -0.00042 2.10807 + A14 2.09611 -0.00008 -0.00019 0.00069 0.00050 2.09661 + A15 2.08981 -0.00002 -0.00021 0.00131 0.00110 2.09090 + A16 2.09723 0.00009 0.00041 -0.00204 -0.00163 2.09560 + A17 2.09754 -0.00005 -0.00009 0.00041 0.00032 2.09786 + A18 2.08984 -0.00003 0.00007 -0.00072 -0.00065 2.08919 + A19 2.09580 0.00008 0.00001 0.00031 0.00032 2.09613 + A20 2.09835 0.00001 -0.00007 0.00052 0.00045 2.09881 + A21 2.08885 -0.00009 0.00001 -0.00070 -0.00069 2.08816 + A22 2.09597 0.00008 0.00006 0.00017 0.00023 2.09620 + A23 2.09157 0.00001 0.00013 -0.00069 -0.00056 2.09101 + A24 2.09595 0.00000 -0.00010 0.00054 0.00044 2.09639 + A25 2.09566 -0.00001 -0.00003 0.00015 0.00012 2.09578 + A26 2.10396 -0.00039 -0.00030 0.00139 0.00108 2.10504 + A27 2.10054 0.00031 0.00022 -0.00094 -0.00071 2.09982 + A28 2.07854 0.00008 0.00010 -0.00059 -0.00050 2.07804 + A29 2.10016 -0.00004 0.00007 -0.00035 -0.00029 2.09988 + A30 2.08346 0.00000 -0.00023 0.00134 0.00111 2.08457 + A31 2.09956 0.00003 0.00016 -0.00099 -0.00082 2.09873 + A32 2.10261 -0.00008 -0.00012 0.00063 0.00051 2.10313 + A33 2.08099 0.00009 -0.00009 0.00097 0.00088 2.08187 + A34 2.09951 -0.00001 0.00022 -0.00165 -0.00144 2.09807 + A35 2.09890 -0.00002 -0.00013 0.00064 0.00051 2.09941 + A36 2.08894 -0.00003 0.00015 -0.00114 -0.00099 2.08795 + A37 2.09533 0.00005 -0.00002 0.00050 0.00048 2.09582 + A38 2.09606 0.00001 0.00002 -0.00017 -0.00014 2.09591 + A39 2.09046 -0.00006 0.00005 -0.00067 -0.00062 2.08984 + A40 2.09663 0.00005 -0.00007 0.00083 0.00077 2.09740 + A41 2.09008 0.00004 0.00006 -0.00016 -0.00010 2.08998 + A42 2.09660 -0.00004 -0.00003 -0.00005 -0.00007 2.09653 + A43 2.09650 0.00000 -0.00004 0.00021 0.00017 2.09667 + A44 3.72050 -0.00467 -0.00113 -0.01342 -0.01462 3.70588 + A45 0.06759 0.00013 -0.00378 0.14272 0.13894 0.20654 + D1 -0.00600 0.00120 -0.00420 -0.00646 -0.01067 -0.01667 + D2 -3.12148 0.00101 -0.00888 0.00170 -0.00718 -3.12866 + D3 -0.00262 0.00149 0.00528 0.00978 0.01506 0.01244 + D4 3.10366 0.00090 0.00732 0.01601 0.02334 3.12700 + D5 3.10985 0.00171 0.01049 0.00047 0.01096 3.12081 + D6 -0.06705 0.00112 0.01253 0.00670 0.01924 -0.04782 + D7 -0.63415 0.00038 -0.00209 0.04986 0.04777 -0.58637 + D8 2.48641 0.00047 0.00013 0.03961 0.03975 2.52615 + D9 2.53852 0.00017 -0.00764 0.05996 0.05231 2.59083 + D10 -0.62411 0.00027 -0.00542 0.04971 0.04429 -0.57983 + D11 -0.83483 0.00105 -0.00699 0.08394 0.07695 -0.75788 + D12 2.32566 0.00096 -0.00912 0.09279 0.08367 2.40933 + D13 2.26335 0.00028 -0.00450 0.09162 0.08712 2.35047 + D14 -0.85935 0.00019 -0.00662 0.10047 0.09385 -0.76550 + D15 3.12620 -0.00007 0.00096 -0.00963 -0.00867 3.11752 + D16 -0.01406 0.00000 0.00161 -0.01060 -0.00899 -0.02305 + D17 0.00540 -0.00015 -0.00124 0.00046 -0.00078 0.00462 + D18 -3.13485 -0.00009 -0.00059 -0.00051 -0.00110 -3.13595 + D19 -3.12813 0.00004 -0.00098 0.00896 0.00798 -3.12016 + D20 0.00456 0.00008 0.00005 0.00427 0.00432 0.00888 + D21 -0.00751 0.00013 0.00124 -0.00123 0.00000 -0.00750 + D22 3.12519 0.00018 0.00227 -0.00592 -0.00365 3.12154 + D23 0.00176 0.00007 0.00040 0.00071 0.00111 0.00287 + D24 3.13828 0.00007 0.00044 0.00049 0.00093 3.13921 + D25 -3.14120 0.00000 -0.00026 0.00169 0.00143 -3.13977 + D26 -0.00467 0.00001 -0.00022 0.00148 0.00125 -0.00342 + D27 0.00247 -0.00003 -0.00040 0.00085 0.00045 0.00292 + D28 3.13778 0.00000 0.00002 -0.00011 -0.00009 3.13769 + D29 -3.13018 -0.00008 -0.00143 0.00553 0.00410 -3.12609 + D30 0.00513 -0.00004 -0.00101 0.00457 0.00356 0.00868 + D31 -0.00683 0.00004 0.00044 -0.00110 -0.00066 -0.00749 + D32 3.13806 -0.00004 -0.00011 -0.00113 -0.00123 3.13683 + D33 3.13984 0.00003 0.00041 -0.00088 -0.00047 3.13937 + D34 0.00155 -0.00004 -0.00014 -0.00090 -0.00105 0.00050 + D35 0.00472 -0.00005 -0.00045 0.00033 -0.00012 0.00459 + D36 -3.14018 0.00002 0.00010 0.00035 0.00045 -3.13972 + D37 -3.13057 -0.00009 -0.00087 0.00130 0.00042 -3.13015 + D38 0.00772 -0.00001 -0.00032 0.00132 0.00100 0.00872 + D39 -3.12473 0.00000 -0.00119 0.00731 0.00612 -3.11861 + D40 0.01567 0.00003 -0.00080 0.00638 0.00558 0.02125 + D41 -0.00179 0.00008 0.00090 -0.00142 -0.00052 -0.00232 + D42 3.13861 0.00012 0.00129 -0.00236 -0.00106 3.13755 + D43 3.11888 -0.00003 0.00098 -0.00738 -0.00639 3.11249 + D44 -0.03561 -0.00001 0.00187 -0.01196 -0.01009 -0.04569 + D45 -0.00409 -0.00011 -0.00111 0.00132 0.00021 -0.00388 + D46 3.12461 -0.00009 -0.00022 -0.00326 -0.00348 3.12112 + D47 0.00455 0.00000 -0.00011 0.00085 0.00075 0.00529 + D48 3.14066 0.00000 -0.00010 0.00057 0.00047 3.14112 + D49 -3.13585 -0.00003 -0.00050 0.00179 0.00129 -3.13456 + D50 0.00026 -0.00004 -0.00050 0.00151 0.00101 0.00128 + D51 0.00725 0.00005 0.00051 -0.00064 -0.00013 0.00712 + D52 3.13988 0.00004 0.00047 -0.00094 -0.00046 3.13942 + D53 -3.12131 0.00003 -0.00038 0.00397 0.00358 -3.11773 + D54 0.01132 0.00002 -0.00042 0.00367 0.00325 0.01457 + D55 -0.00141 -0.00006 -0.00050 -0.00016 -0.00066 -0.00206 + D56 3.14072 0.00000 -0.00012 0.00059 0.00047 3.14120 + D57 -3.13749 -0.00006 -0.00050 0.00013 -0.00037 -3.13787 + D58 0.00463 0.00000 -0.00012 0.00088 0.00076 0.00539 + D59 -0.00447 0.00003 0.00030 0.00005 0.00035 -0.00412 + D60 3.13659 -0.00003 -0.00008 -0.00070 -0.00078 3.13580 + D61 -3.13707 0.00005 0.00034 0.00035 0.00069 -3.13638 + D62 0.00398 -0.00002 -0.00004 -0.00040 -0.00044 0.00354 + Item Value Threshold Converged? + Maximum Force 0.004672 0.000450 NO + RMS Force 0.000654 0.000300 NO + Maximum Displacement 0.283914 0.001800 NO + RMS Displacement 0.082553 0.001200 NO + Predicted change in Energy=-2.258389D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.378195 2.384451 -0.119425 + 2 6 0 -0.813756 1.188772 -0.056347 + 3 6 0 0.624123 1.292746 -0.003049 + 4 8 0 -0.331006 3.313913 -0.087270 + 5 6 0 0.831694 2.640194 -0.024219 + 6 1 0 1.724686 3.244952 0.026232 + 7 6 0 -1.659532 -0.017193 -0.086644 + 8 6 0 -2.932493 0.007068 0.503343 + 9 6 0 -1.220667 -1.184280 -0.730862 + 10 6 0 -3.749900 -1.120636 0.453718 + 11 1 0 -3.267172 0.913927 0.994807 + 12 6 0 -2.041495 -2.310514 -0.774313 + 13 1 0 -0.246302 -1.203922 -1.204798 + 14 6 0 -3.305501 -2.283320 -0.180801 + 15 1 0 -4.732115 -1.093575 0.914681 + 16 1 0 -1.695659 -3.207759 -1.277794 + 17 1 0 -3.941460 -3.162214 -0.214790 + 18 6 0 1.637588 0.232230 0.089723 + 19 6 0 1.462224 -0.849400 0.967551 + 20 6 0 2.809618 0.304084 -0.677340 + 21 6 0 2.439353 -1.836910 1.070566 + 22 1 0 0.559976 -0.909015 1.566354 + 23 6 0 3.789763 -0.682346 -0.566725 + 24 1 0 2.940353 1.128829 -1.371452 + 25 6 0 3.606176 -1.756487 0.305469 + 26 1 0 2.292536 -2.667943 1.753043 + 27 1 0 4.691077 -0.615549 -1.167718 + 28 1 0 4.365691 -2.526970 0.388091 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.323714 0.000000 + 3 C 2.283559 1.442618 0.000000 + 4 O 1.400550 2.179502 2.237070 0.000000 + 5 C 2.226674 2.194348 1.363506 1.345267 0.000000 + 6 H 3.223283 3.267779 2.241250 2.059978 1.079682 + 7 C 2.418288 1.473298 2.634010 3.586259 3.643049 + 8 C 2.907857 2.489724 3.815615 4.248739 4.623935 + 9 C 3.624156 2.500384 3.173108 4.630275 4.397513 + 10 C 4.270727 3.770209 5.016486 5.625543 5.946702 + 11 H 2.640490 2.683228 4.035022 3.943589 4.562796 + 12 C 4.786600 3.777277 4.547950 5.918782 5.772985 + 13 H 3.916074 2.714024 2.904340 4.654769 4.163300 + 14 C 5.050382 4.275477 5.316182 6.339195 6.432875 + 15 H 4.941135 4.637407 5.935153 6.308694 6.765983 + 16 H 5.719739 4.647490 5.221198 6.768444 6.492881 + 17 H 6.111048 5.360850 6.382480 7.415650 7.515799 + 18 C 3.710895 2.635412 1.469833 3.661073 2.541798 + 19 C 4.439289 3.222204 2.496651 4.654191 3.682179 + 20 C 4.709244 3.781157 2.491688 4.389849 3.129882 + 21 C 5.814605 4.583383 3.773917 5.962084 4.881350 + 22 H 4.176754 2.986806 2.704605 4.621844 3.898799 + 23 C 6.026037 4.995394 3.773592 5.760269 4.481490 + 24 H 4.668406 3.978245 2.695240 4.138297 2.923303 + 25 C 6.493986 5.323651 4.276171 6.431532 5.209342 + 26 H 6.519746 5.272304 4.642684 6.786186 5.785243 + 27 H 6.850911 5.898636 4.640922 6.467562 5.177093 + 28 H 7.574421 6.389909 5.361208 7.510050 6.273652 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.701836 0.000000 + 8 C 5.692174 1.403247 0.000000 + 9 C 5.372745 1.403464 2.423411 0.000000 + 10 C 7.015140 2.424709 1.393676 2.793618 0.000000 + 11 H 5.593788 2.149658 1.084408 3.401263 2.159920 + 12 C 6.759304 2.424480 2.792394 1.394292 2.417130 + 13 H 5.019234 2.157733 3.405857 1.083692 3.877217 + 14 C 7.477127 2.802394 2.419311 2.420122 1.397118 + 15 H 7.829587 3.406173 2.149245 3.878957 1.085341 + 16 H 7.418673 3.405856 3.877798 2.149237 3.402076 + 17 H 8.556580 3.887772 3.402657 3.403126 2.156766 + 18 C 3.014649 3.311241 4.594281 3.293854 5.566665 + 19 C 4.209356 3.398420 4.501396 3.192907 5.244410 + 20 C 3.212600 4.519452 5.869759 4.296660 6.807085 + 21 C 5.237050 4.631561 5.707777 4.131200 6.261022 + 22 H 4.580826 2.907570 3.763847 2.919531 4.456206 + 23 C 4.476584 5.510692 6.841715 5.038183 7.621019 + 24 H 2.812355 4.911521 6.266061 4.803635 7.290461 + 25 C 5.350922 5.559368 6.775210 4.969891 7.384994 + 26 H 6.186005 5.101937 6.001530 4.551223 6.371298 + 27 H 5.012829 6.469697 7.829362 5.955082 8.610125 + 28 H 6.357745 6.544285 7.726456 5.853398 8.236802 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.876737 0.000000 + 13 H 4.295254 2.152343 0.000000 + 14 C 3.406745 1.396677 3.401819 0.000000 + 15 H 2.486472 3.401923 4.962549 2.156572 0.000000 + 16 H 4.962123 1.085424 2.474131 2.156287 4.300789 + 17 H 4.304964 2.155997 4.297582 1.085382 2.485983 + 18 C 5.033940 4.554970 2.699511 5.552954 6.558310 + 19 C 5.047500 4.176721 2.786369 5.109407 6.199376 + 20 C 6.332090 5.511699 3.448325 6.658520 7.833628 + 21 C 6.335398 4.868868 3.576408 5.896485 7.211573 + 22 H 4.277481 3.769691 2.901093 4.459055 5.335257 + 23 C 7.401811 6.057854 4.119345 7.283875 8.659451 + 24 H 6.646708 6.083130 3.952755 7.216031 8.308565 + 25 C 7.406025 5.776596 4.174664 6.948762 8.386756 + 26 H 6.656956 5.029822 4.163878 5.935124 7.247565 + 27 H 8.387463 6.953790 4.972451 8.228045 9.662372 + 28 H 8.394551 6.515372 5.055515 7.696116 9.225074 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485090 0.000000 + 18 C 4.981381 6.537641 0.000000 + 19 C 4.536040 5.995568 1.404015 0.000000 + 20 C 5.743788 7.603040 1.402570 2.419020 0.000000 + 21 C 4.948974 6.642540 2.426153 1.393042 2.788570 + 22 H 4.296660 5.339691 2.155024 1.084514 3.400979 + 23 C 6.080558 8.126833 2.428834 2.792731 1.394978 + 24 H 6.348809 8.192085 2.153165 3.401351 1.085859 + 25 C 5.720347 7.695033 2.806578 2.420266 2.417926 + 26 H 5.038161 6.555865 3.406846 2.147909 3.873897 + 27 H 6.893625 9.050650 3.409352 3.878086 2.150833 + 28 H 6.322864 8.353189 3.891627 3.402960 3.401671 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.153799 0.000000 + 23 C 2.416060 3.877232 0.000000 + 24 H 3.874282 4.295312 2.156256 0.000000 + 25 C 1.397611 3.404023 1.395781 3.403004 0.000000 + 26 H 1.085333 2.475973 3.400825 4.959599 2.156820 + 27 H 3.401749 4.962587 1.085367 2.479798 2.156161 + 28 H 2.157020 4.299948 2.155459 4.300285 1.085050 + 26 27 28 + 26 H 0.000000 + 27 H 4.300717 0.000000 + 28 H 2.486150 2.485950 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.238811 2.502073 -0.042503 + 2 6 0 -0.739678 1.276286 -0.019455 + 3 6 0 0.701835 1.300793 0.031400 + 4 8 0 -0.142848 3.372198 0.014836 + 5 6 0 0.981879 2.635073 0.051969 + 6 1 0 1.906363 3.188868 0.117953 + 7 6 0 -1.649463 0.119276 -0.084468 + 8 6 0 -2.917919 0.193433 0.511033 + 9 6 0 -1.275768 -1.048745 -0.766956 + 10 6 0 -3.795190 -0.886387 0.429060 + 11 1 0 -3.201988 1.100966 1.032214 + 12 6 0 -2.156362 -2.127109 -0.842697 + 13 1 0 -0.304960 -1.105867 -1.245135 + 14 6 0 -3.415710 -2.050620 -0.243616 + 15 1 0 -4.773465 -0.821025 0.894539 + 16 1 0 -1.860659 -3.025267 -1.375629 + 17 1 0 -4.098315 -2.892403 -0.302822 + 18 6 0 1.656708 0.184738 0.086615 + 19 6 0 1.425121 -0.913180 0.930536 + 20 6 0 2.829178 0.217574 -0.682436 + 21 6 0 2.347678 -1.954738 0.998439 + 22 1 0 0.522320 -0.943014 1.530730 + 23 6 0 3.754824 -0.823309 -0.606914 + 24 1 0 3.002732 1.055686 -1.350670 + 25 6 0 3.515416 -1.913130 0.231644 + 26 1 0 2.157700 -2.797888 1.654909 + 27 1 0 4.657073 -0.786187 -1.209067 + 28 1 0 4.232364 -2.725700 0.286881 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6765265 0.3929313 0.2666130 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1074.4147365277 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1074.3979588081 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.662297797 A.U. after 12 cycles + Convg = 0.6580D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1853371100D+00 E2= -0.1039584180D+00 + alpha-beta T2 = 0.9345333627D+00 E2= -0.5444784211D+00 + beta-beta T2 = 0.1853371100D+00 E2= -0.1039584180D+00 + E2(B2PLYPD) = -0.7523952571D+00 E(B2PLYPD) = -0.70741469305434D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.60D-03 Max=5.87D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.08D-04 Max=1.40D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.05D-04 Max=1.69D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=8.10D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.30D-04 Max=3.93D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.23D-05 Max=1.07D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.07D-05 Max=5.51D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.81D-06 Max=2.03D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.64D-06 Max=1.15D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.41D-06 Max=6.88D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=9.79D-07 Max=4.20D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=5.26D-07 Max=1.53D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.82D-07 Max=3.74D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=1.06D-07 Max=2.82D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.84D-08 Max=1.31D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=1.49D-08 Max=3.05D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=6.36D-09 Max=1.37D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=2.45D-09 Max=6.79D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=1.29D-09 Max=3.26D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=5.38D-10 Max=1.22D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.32D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=9.06D-11 Max=1.62D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.85D-11 Max=5.54D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.002336923 -0.000017328 0.001040364 + 2 6 0.003818508 0.002716917 -0.001559219 + 3 6 -0.003118616 -0.001658108 -0.000014123 + 4 8 -0.001187466 -0.003354567 -0.000200272 + 5 6 0.001900223 0.000901970 -0.000184782 + 6 1 0.000463741 -0.000015280 0.000034397 + 7 6 -0.000264051 0.000308825 -0.000337728 + 8 6 0.000287140 0.000137380 0.000324217 + 9 6 -0.000436792 0.000529871 -0.000446733 + 10 6 0.000020448 -0.000087792 0.000084322 + 11 1 -0.000018767 0.000065816 0.000002743 + 12 6 -0.000088823 -0.000036429 -0.000002681 + 13 1 -0.000110279 -0.000015912 0.000009103 + 14 6 -0.000047539 0.000006127 -0.000002291 + 15 1 -0.000032219 0.000023357 -0.000005528 + 16 1 0.000047867 0.000033198 0.000015740 + 17 1 -0.000046447 -0.000027822 0.000018612 + 18 6 0.000136613 0.000839359 0.000902211 + 19 6 0.000362125 0.000207109 0.000214232 + 20 6 -0.000027088 0.000154688 -0.000121255 + 21 6 0.000208223 -0.000350117 -0.000010194 + 22 1 0.000060038 0.000048913 0.000078830 + 23 6 0.000137144 -0.000032250 0.000014283 + 24 1 -0.000051992 0.000039229 -0.000040647 + 25 6 0.000080622 -0.000166613 0.000137883 + 26 1 0.000052120 -0.000077850 0.000057946 + 27 1 0.000061563 -0.000023570 -0.000023340 + 28 1 0.000130630 -0.000149119 0.000013909 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003818508 RMS 0.000873628 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.005496192 RMS 0.000779775 + Search for a local minimum. + Step number 16 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 14 13 15 16 + DE= -4.01D-05 DEPred=-2.26D-04 R= 1.77D-01 + Trust test= 1.77D-01 RLast= 2.45D-01 DXMaxT set to 6.09D-01 + Eigenvalues --- 0.00186 0.00592 0.01037 0.01547 0.01711 + Eigenvalues --- 0.01866 0.01997 0.02054 0.02060 0.02090 + Eigenvalues --- 0.02098 0.02110 0.02123 0.02128 0.02132 + Eigenvalues --- 0.02136 0.02141 0.02142 0.02146 0.02155 + Eigenvalues --- 0.02156 0.02159 0.02317 0.05320 0.15595 + Eigenvalues --- 0.15982 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16027 + Eigenvalues --- 0.18644 0.21974 0.21999 0.22001 0.22010 + Eigenvalues --- 0.23344 0.23535 0.24664 0.25073 0.25287 + Eigenvalues --- 0.29106 0.31868 0.35324 0.35351 0.35358 + Eigenvalues --- 0.35358 0.35381 0.35388 0.35399 0.35409 + Eigenvalues --- 0.35433 0.35714 0.38791 0.40014 0.40750 + Eigenvalues --- 0.41554 0.41597 0.41908 0.42209 0.45267 + Eigenvalues --- 0.45323 0.45546 0.45685 0.46237 0.46269 + Eigenvalues --- 0.46839 0.46908 0.52347 0.70812 0.81581 + Eigenvalues --- 0.88537 1.07374 3.409821000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 + RFO step: Lambda=-1.12289675D-04. + DIIS coeffs: 0.53439 0.46561 + Iteration 1 RMS(Cart)= 0.03285314 RMS(Int)= 0.00029674 + Iteration 2 RMS(Cart)= 0.00052913 RMS(Int)= 0.00001306 + Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001306 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.50146 -0.00183 -0.00034 0.00216 0.00182 2.50328 + R2 2.64666 -0.00273 0.00030 0.00096 0.00127 2.64792 + R3 2.72615 -0.00014 -0.00574 -0.00212 -0.00787 2.71829 + R4 2.78413 -0.00036 0.00006 -0.00092 -0.00086 2.78327 + R5 2.57665 0.00120 0.00106 0.00137 0.00244 2.57909 + R6 2.77758 0.00051 0.00156 -0.00067 0.00089 2.77847 + R7 3.89279 0.00053 -0.00130 0.00278 0.00149 3.89428 + R8 2.04030 -0.00005 0.00189 -0.00112 0.00076 2.04107 + R9 2.65175 -0.00004 -0.00039 0.00035 -0.00004 2.65171 + R10 2.65216 -0.00039 -0.00035 -0.00073 -0.00108 2.65109 + R11 2.63367 0.00004 0.00058 -0.00053 0.00005 2.63371 + R12 2.04923 0.00006 0.00009 0.00003 0.00012 2.04936 + R13 2.63483 0.00012 0.00032 -0.00015 0.00017 2.63500 + R14 2.04788 -0.00010 0.00028 0.00006 0.00034 2.04822 + R15 2.64017 -0.00004 -0.00005 0.00012 0.00007 2.64024 + R16 2.05100 0.00003 0.00009 -0.00004 0.00006 2.05105 + R17 2.63934 0.00007 0.00026 -0.00011 0.00016 2.63949 + R18 2.05115 -0.00002 0.00001 -0.00005 -0.00004 2.05111 + R19 2.05107 0.00005 0.00019 -0.00011 0.00008 2.05115 + R20 2.65320 0.00037 -0.00013 0.00034 0.00022 2.65342 + R21 2.65047 0.00027 0.00004 0.00022 0.00026 2.65073 + R22 2.63247 0.00061 0.00101 -0.00008 0.00092 2.63339 + R23 2.04944 -0.00001 0.00029 -0.00012 0.00017 2.04961 + R24 2.63613 0.00044 0.00102 -0.00043 0.00059 2.63671 + R25 2.05198 0.00005 0.00016 -0.00007 0.00009 2.05206 + R26 2.64110 0.00001 0.00023 -0.00028 -0.00004 2.64106 + R27 2.05098 0.00009 0.00018 -0.00002 0.00016 2.05114 + R28 2.63764 0.00020 0.00035 -0.00004 0.00031 2.63795 + R29 2.05105 0.00006 0.00016 -0.00005 0.00011 2.05116 + R30 2.05045 0.00020 0.00058 -0.00022 0.00036 2.05081 + A1 1.85410 -0.00550 -0.00431 -0.00262 -0.00695 1.84716 + A2 1.94085 0.00169 0.00472 0.00169 0.00635 1.94720 + A3 2.08703 -0.00318 -0.00064 -0.00520 -0.00588 2.08115 + A4 2.25485 0.00151 -0.00404 0.00397 -0.00010 2.25475 + A5 1.79505 0.00129 0.00048 -0.00207 -0.00165 1.79340 + A6 2.26214 0.00173 -0.00069 0.00607 0.00533 2.26747 + A7 2.22564 -0.00303 0.00010 -0.00440 -0.00434 2.22130 + A8 2.09205 -0.00085 -0.00007 -0.00077 -0.00084 2.09121 + A9 2.10669 0.00080 -0.00051 0.00081 0.00030 2.10700 + A10 2.08408 0.00005 0.00067 -0.00010 0.00057 2.08465 + A11 2.09797 0.00006 -0.00033 0.00015 -0.00018 2.09779 + A12 2.07714 -0.00004 0.00013 -0.00004 0.00010 2.07724 + A13 2.10807 -0.00002 0.00020 -0.00012 0.00008 2.10815 + A14 2.09661 -0.00003 -0.00023 0.00000 -0.00023 2.09638 + A15 2.09090 0.00004 -0.00051 0.00033 -0.00017 2.09073 + A16 2.09560 -0.00002 0.00076 -0.00034 0.00042 2.09603 + A17 2.09786 -0.00005 -0.00015 -0.00003 -0.00018 2.09768 + A18 2.08919 0.00001 0.00030 -0.00029 0.00001 2.08920 + A19 2.09613 0.00004 -0.00015 0.00033 0.00018 2.09630 + A20 2.09881 0.00005 -0.00021 0.00024 0.00003 2.09884 + A21 2.08816 -0.00008 0.00032 -0.00055 -0.00023 2.08793 + A22 2.09620 0.00003 -0.00011 0.00031 0.00020 2.09640 + A23 2.09101 -0.00008 0.00026 -0.00026 0.00000 2.09101 + A24 2.09639 0.00001 -0.00020 0.00015 -0.00006 2.09634 + A25 2.09578 0.00007 -0.00006 0.00011 0.00006 2.09584 + A26 2.10504 0.00091 -0.00050 0.00129 0.00079 2.10583 + 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0.00022 0.00040 0.00062 3.14004 + D53 -3.11773 0.00000 -0.00167 0.00116 -0.00051 -3.11824 + D54 0.01457 0.00000 -0.00151 0.00084 -0.00068 0.01390 + D55 -0.00206 0.00000 0.00031 -0.00120 -0.00089 -0.00295 + D56 3.14120 -0.00002 -0.00022 -0.00019 -0.00041 3.14079 + D57 -3.13787 0.00005 0.00017 0.00025 0.00042 -3.13744 + D58 0.00539 0.00003 -0.00035 0.00126 0.00090 0.00630 + D59 -0.00412 -0.00002 -0.00016 0.00016 0.00000 -0.00412 + D60 3.13580 0.00000 0.00036 -0.00084 -0.00048 3.13533 + D61 -3.13638 -0.00002 -0.00032 0.00049 0.00017 -3.13621 + D62 0.00354 0.00000 0.00021 -0.00052 -0.00031 0.00323 + Item Value Threshold Converged? + Maximum Force 0.005496 0.000450 NO + RMS Force 0.000780 0.000300 NO + Maximum Displacement 0.141023 0.001800 NO + RMS Displacement 0.032782 0.001200 NO + Predicted change in Energy=-1.324956D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.383721 2.379349 -0.111812 + 2 6 0 -0.812841 1.184689 -0.071141 + 3 6 0 0.621085 1.285442 -0.017643 + 4 8 0 -0.333257 3.306241 -0.083250 + 5 6 0 0.829007 2.634257 -0.029170 + 6 1 0 1.724037 3.237257 0.014377 + 7 6 0 -1.660683 -0.019262 -0.101602 + 8 6 0 -2.916139 -0.004582 0.525021 + 9 6 0 -1.241816 -1.173851 -0.779531 + 10 6 0 -3.736739 -1.130062 0.476957 + 11 1 0 -3.235142 0.893290 1.042848 + 12 6 0 -2.065574 -2.298113 -0.821459 + 13 1 0 -0.280179 -1.185766 -1.279425 + 14 6 0 -3.312578 -2.280707 -0.192481 + 15 1 0 -4.705662 -1.110435 0.965661 + 16 1 0 -1.734993 -3.186134 -1.350831 + 17 1 0 -3.950731 -3.158110 -0.225195 + 18 6 0 1.637796 0.228679 0.088889 + 19 6 0 1.469863 -0.838554 0.985768 + 20 6 0 2.807184 0.291201 -0.683255 + 21 6 0 2.451081 -1.821168 1.102413 + 22 1 0 0.570157 -0.890649 1.589244 + 23 6 0 3.791867 -0.689430 -0.558383 + 24 1 0 2.932755 1.104676 -1.391551 + 25 6 0 3.615436 -1.749338 0.332756 + 26 1 0 2.309908 -2.640792 1.799852 + 27 1 0 4.691189 -0.629448 -1.163176 + 28 1 0 4.378294 -2.515544 0.426149 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.324677 0.000000 + 3 C 2.285770 1.438456 0.000000 + 4 O 1.401220 2.175115 2.235777 0.000000 + 5 C 2.228894 2.190586 1.364795 1.343630 0.000000 + 6 H 3.226467 3.264368 2.242122 2.060764 1.080086 + 7 C 2.414569 1.472842 2.629784 3.580693 3.639363 + 8 C 2.904649 2.488702 3.804024 4.242973 4.614836 + 9 C 3.618178 2.499710 3.177892 4.624014 4.399208 + 10 C 4.266065 3.769306 5.006987 5.619458 5.939048 + 11 H 2.639957 2.682057 4.018570 3.938447 4.549449 + 12 C 4.779871 3.776537 4.550398 5.912246 5.773611 + 13 H 3.910392 2.713436 2.917403 4.648846 4.169652 + 14 C 5.044118 4.274621 5.312410 6.332636 6.429329 + 15 H 4.937087 4.636444 5.922950 6.302790 6.756105 + 16 H 5.712544 4.646727 5.227187 6.761846 6.495986 + 17 H 6.104576 5.360037 6.378851 7.409055 7.512379 + 18 C 3.714192 2.635372 1.470305 3.658698 2.540646 + 19 C 4.438752 3.228205 2.497722 4.644713 3.674399 + 20 C 4.717053 3.778569 2.492104 4.394637 3.135430 + 21 C 5.815874 4.589727 3.775504 5.953877 4.874671 + 22 H 4.171824 2.996096 2.705559 4.607307 3.887316 + 23 C 6.033534 4.995304 3.774437 5.762619 4.483916 + 24 H 4.679154 3.972325 2.695202 4.150345 2.936231 + 25 C 6.498866 5.327409 4.277710 6.428383 5.206830 + 26 H 6.519138 5.280765 4.644429 6.774923 5.776204 + 27 H 6.860229 5.897285 4.641637 6.473093 5.182103 + 28 H 7.579590 6.394286 5.362934 7.506755 6.270981 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.698372 0.000000 + 8 C 5.683442 1.403226 0.000000 + 9 C 5.374426 1.402894 2.423304 0.000000 + 10 C 7.007677 2.424586 1.393700 2.793800 0.000000 + 11 H 5.580806 2.149753 1.084473 3.401100 2.160043 + 12 C 6.760184 2.423900 2.792267 1.394381 2.417234 + 13 H 5.025330 2.157264 3.405804 1.083873 3.877600 + 14 C 7.473836 2.801991 2.419240 2.420292 1.397156 + 15 H 7.819744 3.406113 2.149294 3.879168 1.085371 + 16 H 7.422172 3.405169 3.877654 2.149161 3.402238 + 17 H 8.553427 3.887411 3.402638 3.403350 2.156800 + 18 C 3.010736 3.313265 4.580715 3.318646 5.557194 + 19 C 4.197671 3.413786 4.488297 3.252985 5.239520 + 20 C 3.215454 4.516253 5.856949 4.306977 6.796250 + 21 C 5.224948 4.647916 5.695649 4.195024 6.257631 + 22 H 4.566317 2.931710 3.751259 2.995754 4.454644 + 23 C 4.474689 5.512538 6.829358 5.061773 7.612227 + 24 H 2.825868 4.901722 6.254059 4.795133 7.277879 + 25 C 5.342741 5.569494 6.763329 5.016101 7.379619 + 26 H 6.171112 5.123820 5.990522 4.628161 6.371365 + 27 H 5.014183 6.468813 7.817410 5.970269 8.600617 + 28 H 6.348965 6.555851 7.715144 5.902495 8.232612 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.876671 0.000000 + 13 H 4.295023 2.152831 0.000000 + 14 C 3.406801 1.396759 3.402321 0.000000 + 15 H 2.486624 3.402124 4.962961 2.156737 0.000000 + 16 H 4.962040 1.085403 2.474481 2.156466 4.301109 + 17 H 4.305095 2.156142 4.298197 1.085424 2.486168 + 18 C 5.009717 4.574752 2.748011 5.557193 6.542279 + 19 C 5.013942 4.230331 2.883453 5.132234 6.181540 + 20 C 6.312816 5.519730 3.473998 6.656355 7.818335 + 21 C 6.301187 4.932437 3.679222 5.925175 7.193248 + 22 H 4.238075 3.839208 3.006563 4.492487 5.317088 + 23 C 7.378875 6.080023 4.165071 7.289664 8.643376 + 24 H 6.634299 6.073489 3.947359 7.204358 8.295093 + 25 C 7.376864 5.822992 4.253535 6.968186 8.369554 + 26 H 6.618939 5.112097 4.278737 5.975902 7.228837 + 27 H 8.367316 6.968145 5.003749 8.229775 9.646973 + 28 H 8.364500 6.567133 5.136016 7.719285 9.207804 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485425 0.000000 + 18 C 5.010933 6.542219 0.000000 + 19 C 4.608897 6.019104 1.404129 0.000000 + 20 C 5.759245 7.601118 1.402706 2.418763 0.000000 + 21 C 5.040314 6.673317 2.427042 1.393530 2.788821 + 22 H 4.384861 5.373267 2.154951 1.084605 3.400781 + 23 C 6.116183 8.133464 2.429384 2.792551 1.395289 + 24 H 6.340393 8.180105 2.153135 3.401152 1.085906 + 25 C 5.790159 7.716401 2.807682 2.420627 2.418543 + 26 H 5.156106 6.600305 3.407784 2.148597 3.874234 + 27 H 6.918647 9.052995 3.409876 3.877966 2.151137 + 28 H 6.401533 8.379129 3.892920 3.403592 3.402496 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.154239 0.000000 + 23 C 2.415943 3.877139 0.000000 + 24 H 3.874588 4.295152 2.156631 0.000000 + 25 C 1.397589 3.404385 1.395945 3.403628 0.000000 + 26 H 1.085419 2.476709 3.400778 4.959992 2.156726 + 27 H 3.401642 4.962554 1.085427 2.480208 2.156202 + 28 H 2.157229 4.300579 2.155897 4.301117 1.085240 + 26 27 28 + 26 H 0.000000 + 27 H 4.300644 0.000000 + 28 H 2.486155 2.486205 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.242963 2.498545 -0.029837 + 2 6 0 -0.738013 1.273885 -0.030934 + 3 6 0 0.699572 1.294664 0.014605 + 4 8 0 -0.143245 3.365494 0.019559 + 5 6 0 0.980847 2.629845 0.043629 + 6 1 0 1.907750 3.181535 0.099083 + 7 6 0 -1.650574 0.119453 -0.092453 + 8 6 0 -2.899561 0.182649 0.544005 + 9 6 0 -1.299536 -1.034212 -0.809350 + 10 6 0 -3.780737 -0.894393 0.467134 + 11 1 0 -3.165883 1.079732 1.092089 + 12 6 0 -2.183760 -2.110061 -0.880026 + 13 1 0 -0.343010 -1.082657 -1.316787 + 14 6 0 -3.424146 -2.044680 -0.241194 + 15 1 0 -4.744183 -0.837500 0.963686 + 16 1 0 -1.905409 -2.997579 -1.439429 + 17 1 0 -4.109496 -2.884557 -0.296379 + 18 6 0 1.657612 0.181267 0.080200 + 19 6 0 1.436979 -0.903069 0.944560 + 20 6 0 2.824008 0.204409 -0.698626 + 21 6 0 2.363695 -1.940851 1.022854 + 22 1 0 0.539413 -0.925155 1.553047 + 23 6 0 3.754341 -0.831844 -0.612073 + 24 1 0 2.989603 1.031833 -1.382102 + 25 6 0 3.525589 -1.908225 0.246843 + 26 1 0 2.182119 -2.773219 1.695408 + 27 1 0 4.651945 -0.801824 -1.221627 + 28 1 0 4.245965 -2.717403 0.310349 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6764218 0.3908872 0.2669618 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1073.8540818529 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1073.8374762290 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.662488103 A.U. after 12 cycles + Convg = 0.4512D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1852997255D+00 E2= -0.1039436483D+00 + alpha-beta T2 = 0.9344366617D+00 E2= -0.5444332046D+00 + beta-beta T2 = 0.1852997255D+00 E2= -0.1039436483D+00 + E2(B2PLYPD) = -0.7523205012D+00 E(B2PLYPD) = -0.70741480860460D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.91D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.06D-04 Max=1.46D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.04D-04 Max=1.70D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=8.13D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.89D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.21D-05 Max=1.08D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.06D-05 Max=5.34D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.68D-06 Max=1.93D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.55D-06 Max=1.10D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.34D-06 Max=6.76D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=9.57D-07 Max=4.14D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=5.20D-07 Max=1.50D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.81D-07 Max=3.70D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=1.06D-07 Max=2.79D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.77D-08 Max=1.26D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=1.47D-08 Max=3.16D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=6.15D-09 Max=1.28D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=2.36D-09 Max=6.38D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=1.25D-09 Max=3.21D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=5.19D-10 Max=1.14D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.37D-10 Max=4.77D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=8.82D-11 Max=1.53D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.76D-11 Max=5.21D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000666038 -0.000575888 -0.000634452 + 2 6 0.000026368 0.001515286 0.000502121 + 3 6 -0.000995314 0.000082054 0.000348962 + 4 8 -0.001895897 -0.001032923 0.000342485 + 5 6 0.002128844 -0.000307558 -0.000856473 + 6 1 0.000070178 0.000045324 0.000400049 + 7 6 -0.000287026 0.000027509 -0.000075865 + 8 6 0.000129638 0.000056659 0.000180955 + 9 6 -0.000082075 0.000243261 -0.000072794 + 10 6 0.000007926 -0.000063303 0.000016532 + 11 1 -0.000002806 0.000007889 -0.000008935 + 12 6 -0.000022635 -0.000104222 0.000005902 + 13 1 0.000212600 0.000063240 0.000092882 + 14 6 0.000023712 0.000014123 -0.000006550 + 15 1 -0.000007281 -0.000009562 0.000010808 + 16 1 0.000003768 0.000002756 0.000006666 + 17 1 -0.000021597 -0.000002077 -0.000008201 + 18 6 -0.000069329 0.000101449 -0.000057399 + 19 6 -0.000098415 0.000035710 -0.000190310 + 20 6 0.000108257 0.000055648 -0.000037593 + 21 6 0.000111017 -0.000094050 0.000005332 + 22 1 -0.000071933 0.000015857 0.000013196 + 23 6 0.000020300 0.000059433 -0.000018562 + 24 1 -0.000022395 0.000007154 -0.000038503 + 25 6 -0.000005898 -0.000087939 0.000070966 + 26 1 -0.000001269 -0.000014974 0.000008981 + 27 1 0.000026794 -0.000005603 -0.000009197 + 28 1 0.000048430 -0.000035250 0.000008995 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002128844 RMS 0.000430565 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.001537188 RMS 0.000330390 + Search for a local minimum. + Step number 17 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 14 13 15 16 17 + DE= -1.16D-04 DEPred=-1.32D-04 R= 8.72D-01 + SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.0235D+00 3.3994D-01 + Trust test= 8.72D-01 RLast= 1.13D-01 DXMaxT set to 6.09D-01 + Eigenvalues --- 0.00192 0.00642 0.01040 0.01437 0.01828 + Eigenvalues --- 0.01866 0.01993 0.02049 0.02065 0.02089 + Eigenvalues --- 0.02102 0.02108 0.02124 0.02128 0.02132 + Eigenvalues --- 0.02136 0.02141 0.02143 0.02146 0.02156 + Eigenvalues --- 0.02156 0.02160 0.02299 0.05782 0.15463 + Eigenvalues --- 0.15992 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16021 + Eigenvalues --- 0.19031 0.21982 0.21999 0.22003 0.22025 + Eigenvalues --- 0.23354 0.23550 0.24699 0.25193 0.25607 + Eigenvalues --- 0.29340 0.33792 0.35324 0.35351 0.35358 + Eigenvalues --- 0.35358 0.35382 0.35388 0.35405 0.35411 + Eigenvalues --- 0.35444 0.36044 0.38810 0.40232 0.41382 + Eigenvalues --- 0.41549 0.41770 0.41971 0.43184 0.45270 + Eigenvalues --- 0.45349 0.45554 0.45718 0.46233 0.46270 + Eigenvalues --- 0.46837 0.47116 0.54402 0.68350 0.81125 + Eigenvalues --- 0.89205 1.15287 3.358051000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 + RFO step: Lambda=-1.66737095D-05. + DIIS coeffs: 0.78903 0.11921 0.09176 + Iteration 1 RMS(Cart)= 0.00419670 RMS(Int)= 0.00002848 + Iteration 2 RMS(Cart)= 0.00006152 RMS(Int)= 0.00000314 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000314 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.50328 -0.00149 -0.00045 -0.00125 -0.00170 2.50158 + R2 2.64792 -0.00118 -0.00021 -0.00187 -0.00209 2.64584 + R3 2.71829 -0.00045 0.00053 -0.00076 -0.00022 2.71807 + R4 2.78327 -0.00017 0.00019 -0.00047 -0.00028 2.78299 + R5 2.57909 0.00037 -0.00030 -0.00036 -0.00066 2.57842 + R6 2.77847 -0.00001 0.00012 -0.00001 0.00011 2.77858 + R7 3.89428 0.00126 -0.00057 0.00182 0.00124 3.89552 + R8 2.04107 -0.00092 0.00021 -0.00090 -0.00069 2.04038 + R9 2.65171 -0.00006 -0.00007 -0.00006 -0.00013 2.65159 + R10 2.65109 -0.00020 0.00016 -0.00047 -0.00031 2.65077 + R11 2.63371 0.00008 0.00010 -0.00005 0.00006 2.63377 + R12 2.04936 0.00000 -0.00001 0.00002 0.00001 2.04937 + R13 2.63500 0.00006 0.00003 0.00001 0.00003 2.63503 + R14 2.04822 0.00015 -0.00002 0.00023 0.00021 2.04843 + R15 2.64024 0.00005 -0.00002 0.00011 0.00008 2.64033 + R16 2.05105 0.00001 0.00001 0.00000 0.00000 2.05106 + R17 2.63949 0.00002 0.00002 -0.00003 -0.00001 2.63948 + R18 2.05111 0.00000 0.00001 -0.00002 -0.00001 2.05110 + R19 2.05115 0.00001 0.00002 -0.00003 -0.00001 2.05114 + R20 2.65342 -0.00004 -0.00007 0.00003 -0.00004 2.65338 + R21 2.65073 0.00014 -0.00005 0.00027 0.00023 2.65096 + R22 2.63339 0.00019 0.00000 0.00017 0.00017 2.63356 + R23 2.04961 0.00007 0.00002 0.00004 0.00006 2.04967 + R24 2.63671 0.00008 0.00008 -0.00014 -0.00006 2.63665 + R25 2.05206 0.00003 0.00001 -0.00001 0.00000 2.05207 + R26 2.64106 0.00002 0.00005 -0.00012 -0.00007 2.64099 + R27 2.05114 0.00002 0.00000 -0.00001 -0.00001 2.05114 + R28 2.63795 0.00012 0.00000 0.00012 0.00012 2.63808 + R29 2.05116 0.00003 0.00001 0.00002 0.00003 2.05119 + R30 2.05081 0.00006 0.00004 -0.00004 0.00000 2.05080 + A1 1.84716 -0.00106 0.00062 -0.00068 -0.00005 1.84711 + A2 1.94720 0.00055 -0.00041 0.00067 0.00028 1.94748 + A3 2.08115 -0.00013 0.00111 -0.00098 0.00013 2.08128 + A4 2.25475 -0.00043 -0.00077 0.00033 -0.00044 2.25430 + A5 1.79340 0.00154 0.00044 0.00055 0.00100 1.79440 + A6 2.26747 -0.00067 -0.00126 0.00116 -0.00011 2.26737 + A7 2.22130 -0.00086 0.00094 -0.00145 -0.00053 2.22077 + A8 2.09121 0.00029 0.00016 0.00028 0.00044 2.09166 + A9 2.10700 -0.00046 -0.00017 -0.00058 -0.00075 2.10625 + A10 2.08465 0.00017 0.00001 0.00034 0.00036 2.08500 + A11 2.09779 -0.00012 -0.00003 -0.00032 -0.00035 2.09744 + A12 2.07724 0.00006 0.00001 0.00016 0.00017 2.07741 + A13 2.10815 0.00006 0.00002 0.00016 0.00018 2.10834 + A14 2.09638 0.00000 0.00000 0.00003 0.00004 2.09641 + A15 2.09073 -0.00012 -0.00006 -0.00044 -0.00051 2.09022 + A16 2.09603 0.00013 0.00006 0.00043 0.00049 2.09652 + A17 2.09768 0.00001 0.00001 0.00008 0.00009 2.09777 + A18 2.08920 0.00001 0.00006 -0.00009 -0.00003 2.08916 + A19 2.09630 -0.00001 -0.00007 0.00001 -0.00006 2.09625 + A20 2.09884 -0.00007 -0.00005 -0.00018 -0.00022 2.09861 + A21 2.08793 0.00003 0.00011 -0.00004 0.00007 2.08800 + A22 2.09640 0.00004 -0.00006 0.00022 0.00016 2.09656 + A23 2.09101 0.00002 0.00005 0.00005 0.00010 2.09111 + A24 2.09634 -0.00002 -0.00003 -0.00006 -0.00009 2.09625 + A25 2.09584 0.00000 -0.00002 0.00001 -0.00001 2.09583 + A26 2.10583 0.00004 -0.00027 0.00082 0.00055 2.10638 + A27 2.09966 -0.00001 0.00010 -0.00043 -0.00033 2.09934 + A28 2.07738 -0.00003 0.00019 -0.00042 -0.00024 2.07714 + A29 2.10041 0.00003 -0.00009 0.00024 0.00015 2.10056 + A30 2.08417 -0.00004 -0.00002 -0.00011 -0.00012 2.08404 + A31 2.09861 0.00002 0.00010 -0.00013 -0.00003 2.09858 + A32 2.10336 0.00000 -0.00010 0.00019 0.00009 2.10345 + A33 2.08156 -0.00002 -0.00002 -0.00005 -0.00006 2.08149 + A34 2.09817 0.00001 0.00011 -0.00014 -0.00002 2.09814 + A35 2.09935 0.00001 -0.00003 0.00007 0.00004 2.09938 + A36 2.08824 0.00000 0.00003 -0.00007 -0.00004 2.08820 + A37 2.09558 -0.00001 0.00001 -0.00001 0.00000 2.09558 + A38 2.09621 0.00002 -0.00005 0.00015 0.00010 2.09631 + A39 2.08980 0.00000 0.00007 -0.00012 -0.00005 2.08974 + A40 2.09714 -0.00002 -0.00002 -0.00003 -0.00004 2.09710 + A41 2.08964 -0.00004 0.00008 -0.00022 -0.00014 2.08950 + A42 2.09665 0.00002 -0.00002 0.00012 0.00010 2.09675 + A43 2.09689 0.00001 -0.00006 0.00010 0.00004 2.09693 + A44 3.70462 0.00136 0.00161 -0.00073 0.00087 3.70549 + A45 0.12653 0.00013 0.00413 0.04740 0.05153 0.17805 + D1 -0.00204 -0.00058 -0.00211 0.00051 -0.00159 -0.00363 + D2 -3.13059 -0.00047 0.00107 -0.00057 0.00049 -3.13010 + D3 0.00124 -0.00008 0.00098 -0.00110 -0.00012 0.00112 + D4 3.09648 0.00016 0.00430 0.00490 0.00920 3.10569 + D5 3.12814 -0.00021 -0.00255 0.00011 -0.00245 3.12569 + D6 -0.05980 0.00003 0.00076 0.00611 0.00687 -0.05293 + D7 -0.60146 -0.00017 -0.00120 -0.00865 -0.00985 -0.61131 + D8 2.51249 -0.00008 -0.00077 -0.00681 -0.00757 2.50492 + D9 2.55578 -0.00004 0.00259 -0.00995 -0.00736 2.54842 + D10 -0.61344 0.00005 0.00303 -0.00811 -0.00509 -0.61853 + D11 -0.76521 -0.00004 -0.00551 0.00388 -0.00163 -0.76684 + D12 2.40366 -0.00006 -0.00648 0.00519 -0.00128 2.40237 + D13 2.31957 0.00031 -0.00147 0.01130 0.00983 2.32939 + D14 -0.79475 0.00029 -0.00244 0.01262 0.01017 -0.78458 + D15 3.11799 0.00005 0.00070 0.00085 0.00155 3.11954 + D16 -0.02192 0.00005 0.00059 0.00089 0.00148 -0.02044 + D17 0.00368 -0.00003 0.00027 -0.00095 -0.00068 0.00300 + D18 -3.13623 -0.00003 0.00016 -0.00091 -0.00075 -3.13698 + D19 -3.12058 -0.00006 -0.00064 -0.00096 -0.00161 -3.12219 + D20 0.00995 0.00001 -0.00062 0.00138 0.00076 0.01070 + D21 -0.00652 0.00003 -0.00021 0.00087 0.00066 -0.00586 + D22 3.12401 0.00011 -0.00019 0.00321 0.00302 3.12703 + D23 0.00292 0.00001 -0.00011 0.00015 0.00004 0.00296 + D24 3.14003 0.00001 -0.00026 0.00035 0.00010 3.14012 + D25 -3.14038 0.00000 0.00000 0.00011 0.00011 -3.14027 + D26 -0.00328 0.00000 -0.00014 0.00031 0.00017 -0.00311 + D27 0.00278 -0.00001 -0.00001 0.00000 -0.00001 0.00277 + D28 3.13827 0.00001 -0.00011 0.00058 0.00047 3.13874 + D29 -3.12771 -0.00008 -0.00003 -0.00234 -0.00237 -3.13008 + D30 0.00777 -0.00006 -0.00013 -0.00176 -0.00189 0.00588 + D31 -0.00670 0.00002 -0.00011 0.00073 0.00062 -0.00608 + D32 3.13662 0.00000 0.00016 -0.00001 0.00015 3.13677 + D33 3.13940 0.00002 0.00004 0.00053 0.00056 3.13997 + D34 -0.00046 0.00000 0.00030 -0.00021 0.00009 -0.00037 + D35 0.00385 -0.00002 0.00017 -0.00081 -0.00064 0.00321 + D36 -3.13947 0.00000 -0.00009 -0.00007 -0.00017 -3.13964 + D37 -3.13161 -0.00004 0.00027 -0.00139 -0.00112 -3.13273 + D38 0.00825 -0.00002 0.00001 -0.00065 -0.00064 0.00761 + D39 -3.11719 0.00001 -0.00086 0.00157 0.00071 -3.11649 + D40 0.02203 0.00000 -0.00068 0.00103 0.00036 0.02239 + D41 -0.00253 0.00003 0.00009 0.00027 0.00036 -0.00217 + D42 3.13670 0.00003 0.00028 -0.00026 0.00001 3.13671 + D43 3.11021 -0.00001 0.00107 -0.00194 -0.00088 3.10933 + D44 -0.04669 -0.00001 0.00114 -0.00202 -0.00089 -0.04758 + D45 -0.00455 -0.00004 0.00012 -0.00067 -0.00055 -0.00510 + D46 3.12173 -0.00003 0.00019 -0.00075 -0.00056 3.12118 + D47 0.00629 0.00000 -0.00028 0.00031 0.00003 0.00632 + D48 3.14081 -0.00001 0.00002 -0.00018 -0.00016 3.14065 + D49 -3.13292 0.00000 -0.00046 0.00085 0.00038 -3.13253 + D50 0.00160 0.00000 -0.00016 0.00035 0.00019 0.00179 + D51 0.00790 0.00002 -0.00015 0.00050 0.00034 0.00824 + D52 3.14004 0.00001 -0.00009 0.00033 0.00025 3.14028 + D53 -3.11824 0.00001 -0.00022 0.00057 0.00035 -3.11789 + D54 0.01390 0.00001 -0.00016 0.00041 0.00026 0.01415 + D55 -0.00295 -0.00001 0.00025 -0.00049 -0.00024 -0.00320 + D56 3.14079 -0.00001 0.00004 -0.00029 -0.00024 3.14054 + D57 -3.13744 -0.00001 -0.00006 0.00001 -0.00005 -3.13749 + D58 0.00630 0.00000 -0.00026 0.00021 -0.00005 0.00625 + D59 -0.00412 0.00001 -0.00003 0.00009 0.00006 -0.00406 + D60 3.13533 0.00000 0.00017 -0.00012 0.00006 3.13538 + D61 -3.13621 0.00001 -0.00010 0.00025 0.00015 -3.13606 + D62 0.00323 0.00000 0.00011 0.00005 0.00015 0.00339 + Item Value Threshold Converged? + Maximum Force 0.001537 0.000450 NO + RMS Force 0.000330 0.000300 NO + Maximum Displacement 0.019220 0.001800 NO + RMS Displacement 0.004239 0.001200 NO + Predicted change in Energy=-1.602358D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.383091 2.379967 -0.121982 + 2 6 0 -0.813307 1.186092 -0.073041 + 3 6 0 0.620381 1.286064 -0.015040 + 4 8 0 -0.333175 3.305781 -0.092505 + 5 6 0 0.830655 2.634087 -0.033026 + 6 1 0 1.724206 3.238102 0.017316 + 7 6 0 -1.661217 -0.017651 -0.102777 + 8 6 0 -2.915029 -0.004290 0.527010 + 9 6 0 -1.242186 -1.171683 -0.781207 + 10 6 0 -3.734291 -1.130854 0.480678 + 11 1 0 -3.233749 0.893117 1.045827 + 12 6 0 -2.064542 -2.297055 -0.821408 + 13 1 0 -0.280330 -1.182673 -1.280942 + 14 6 0 -3.310328 -2.280903 -0.190001 + 15 1 0 -4.702084 -1.112538 0.971672 + 16 1 0 -1.733654 -3.184905 -1.350860 + 17 1 0 -3.947600 -3.158988 -0.221382 + 18 6 0 1.636306 0.228345 0.090279 + 19 6 0 1.466880 -0.841563 0.983652 + 20 6 0 2.807193 0.292915 -0.679640 + 21 6 0 2.448049 -1.824454 1.099451 + 22 1 0 0.566087 -0.895367 1.585413 + 23 6 0 3.791827 -0.687805 -0.555454 + 24 1 0 2.933878 1.108158 -1.385704 + 25 6 0 3.613959 -1.750279 0.332440 + 26 1 0 2.305596 -2.646013 1.794344 + 27 1 0 4.692306 -0.625969 -1.158362 + 28 1 0 4.376863 -2.516504 0.425281 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.323777 0.000000 + 3 C 2.285161 1.438340 0.000000 + 4 O 1.400116 2.173473 2.234844 0.000000 + 5 C 2.230059 2.191096 1.364444 1.345068 0.000000 + 6 H 3.226623 3.264641 2.242750 2.061421 1.079723 + 7 C 2.413772 1.472696 2.629270 3.578967 3.639506 + 8 C 2.907354 2.488836 3.802362 4.243388 4.615715 + 9 C 3.615059 2.498908 3.177529 4.620422 4.397764 + 10 C 4.268162 3.769217 5.005037 5.619597 5.939479 + 11 H 2.645644 2.682580 4.016735 3.940822 4.551294 + 12 C 4.777877 3.775971 4.549481 5.909374 5.772337 + 13 H 3.905340 2.711852 2.916925 4.643425 4.166442 + 14 C 5.044064 4.274207 5.310775 6.331191 6.428803 + 15 H 4.940585 4.636562 5.920770 6.304077 6.757057 + 16 H 5.709714 4.646017 5.226419 6.758239 6.494077 + 17 H 6.104638 5.359619 6.377108 7.407693 7.511785 + 18 C 3.713663 2.635253 1.470362 3.658261 2.540054 + 19 C 4.441060 3.229123 2.498147 4.647448 3.676760 + 20 C 4.714367 3.778062 2.492024 4.391355 3.131437 + 21 C 5.817791 4.590705 3.775948 5.956113 4.876173 + 22 H 4.176399 2.997611 2.706110 4.612345 3.891836 + 23 C 6.031493 4.995146 3.774424 5.760095 4.480674 + 24 H 4.674475 3.971216 2.694929 4.144339 2.929462 + 25 C 6.498919 5.327981 4.278040 6.428389 5.206056 + 26 H 6.522208 5.282018 4.644894 6.778433 5.778771 + 27 H 6.857127 5.896886 4.641511 6.469170 5.177519 + 28 H 7.579710 6.394953 5.363261 7.506768 6.270107 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.698451 0.000000 + 8 C 5.682904 1.403159 0.000000 + 9 C 5.374321 1.402728 2.423354 0.000000 + 10 C 7.006973 2.424310 1.393731 2.793673 0.000000 + 11 H 5.580153 2.149801 1.084478 3.401143 2.160184 + 12 C 6.759884 2.423795 2.792550 1.394398 2.417337 + 13 H 5.024628 2.156896 3.405719 1.083985 3.877607 + 14 C 7.473214 2.801693 2.419367 2.420145 1.397200 + 15 H 7.818955 3.405890 2.149303 3.879043 1.085372 + 16 H 7.421840 3.405063 3.877932 2.149211 3.402382 + 17 H 8.552725 3.887108 3.402707 3.403241 2.156783 + 18 C 3.011924 3.312317 4.578155 3.317421 5.553660 + 19 C 4.200438 3.412352 4.484492 3.250038 5.233436 + 20 C 3.214456 4.516184 5.855610 4.307301 6.794445 + 21 C 5.227278 4.647145 5.692389 4.192949 6.251823 + 22 H 4.570090 2.929378 3.745985 2.991169 4.446251 + 23 C 4.473909 5.512687 6.827946 5.062252 7.610015 + 24 H 2.822841 4.901862 6.253458 4.796103 7.277434 + 25 C 5.343633 5.569461 6.761214 5.015688 7.375801 + 26 H 6.174030 5.122789 5.986632 4.625351 6.364091 + 27 H 5.012273 6.469279 7.816554 5.971453 8.599355 + 28 H 6.349686 6.556030 7.713188 5.902362 8.228847 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.876959 0.000000 + 13 H 4.294816 2.153237 0.000000 + 14 C 3.406984 1.396753 3.402521 0.000000 + 15 H 2.486797 3.402182 4.962972 2.156745 0.000000 + 16 H 4.962324 1.085395 2.475070 2.156551 4.301213 + 17 H 4.305224 2.156123 4.298529 1.085418 2.486078 + 18 C 5.007237 4.572208 2.746763 5.553743 6.538348 + 19 C 5.010877 4.224646 2.880535 5.125512 6.174923 + 20 C 6.311138 5.519225 3.474439 6.654949 7.816097 + 21 C 6.298484 4.927122 3.677255 5.918609 7.186623 + 22 H 4.234216 3.831152 3.002491 4.483123 5.308245 + 23 C 7.377136 6.079266 4.165776 7.287806 8.640546 + 24 H 6.633115 6.074381 3.948420 7.204551 8.294373 + 25 C 7.374792 5.820283 4.253311 6.964212 8.364920 + 26 H 6.615895 5.105099 4.276185 5.967372 7.220520 + 27 H 8.365908 6.968577 5.005202 8.229136 9.645121 + 28 H 8.362536 6.564609 5.136122 7.715373 9.203094 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485548 0.000000 + 18 C 5.008371 6.538436 0.000000 + 19 C 4.602674 6.011585 1.404109 0.000000 + 20 C 5.758911 7.599531 1.402827 2.418681 0.000000 + 21 C 5.034033 6.665576 2.427208 1.393620 2.788799 + 22 H 4.376356 5.363008 2.154882 1.084637 3.400740 + 23 C 6.115482 8.131241 2.429522 2.792466 1.395256 + 24 H 6.341724 8.180399 2.153206 3.401080 1.085908 + 25 C 5.786934 7.711572 2.807972 2.420700 2.418640 + 26 H 5.147645 6.590049 3.407890 2.148652 3.874209 + 27 H 6.919405 9.052187 3.410000 3.877896 2.151087 + 28 H 6.398426 8.374225 3.893209 3.403706 3.402580 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.154331 0.000000 + 23 C 2.415868 3.877085 0.000000 + 24 H 3.874563 4.295123 2.156589 0.000000 + 25 C 1.397552 3.404458 1.396010 3.403703 0.000000 + 26 H 1.085416 2.476753 3.400737 4.959964 2.156691 + 27 H 3.401584 4.962515 1.085442 2.480111 2.156246 + 28 H 2.157258 4.300698 2.155980 4.301169 1.085239 + 26 27 28 + 26 H 0.000000 + 27 H 4.300632 0.000000 + 28 H 2.486213 2.486273 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.242110 2.499489 -0.034843 + 2 6 0 -0.738247 1.275364 -0.029741 + 3 6 0 0.699082 1.295046 0.020439 + 4 8 0 -0.142936 3.365197 0.017054 + 5 6 0 0.982715 2.629452 0.045329 + 6 1 0 1.908270 3.181845 0.108668 + 7 6 0 -1.650935 0.121293 -0.092633 + 8 6 0 -2.898386 0.181948 0.546931 + 9 6 0 -1.299721 -1.030575 -0.812003 + 10 6 0 -3.778342 -0.896110 0.469778 + 11 1 0 -3.164432 1.077576 1.097533 + 12 6 0 -2.182664 -2.107479 -0.882964 + 13 1 0 -0.342882 -1.077292 -1.319251 + 14 6 0 -3.421940 -2.044530 -0.241753 + 15 1 0 -4.740758 -0.841466 0.968579 + 16 1 0 -1.904009 -2.993877 -1.443975 + 17 1 0 -4.106493 -2.885035 -0.297168 + 18 6 0 1.656194 0.180598 0.082930 + 19 6 0 1.433751 -0.907706 0.941787 + 20 6 0 2.824284 0.206913 -0.693470 + 21 6 0 2.360320 -1.945935 1.017490 + 22 1 0 0.534942 -0.932385 1.548392 + 23 6 0 3.754479 -0.829619 -0.609340 + 24 1 0 2.991220 1.037151 -1.373201 + 25 6 0 3.523981 -1.909862 0.244352 + 26 1 0 2.177227 -2.781243 1.685970 + 27 1 0 4.653409 -0.796868 -1.216825 + 28 1 0 4.244338 -2.719204 0.305950 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6763149 0.3912620 0.2670690 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1073.9936039259 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1073.9769859840 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB2PLYPD) = -706.662535474 A.U. after 10 cycles + Convg = 0.5322D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1852776512D+00 E2= -0.1039410681D+00 + alpha-beta T2 = 0.9343048451D+00 E2= -0.5444115978D+00 + beta-beta T2 = 0.1852776512D+00 E2= -0.1039410681D+00 + E2(B2PLYPD) = -0.7522937340D+00 E(B2PLYPD) = -0.70741482920765D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.92D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.06D-04 Max=1.46D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=1.71D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.39D-04 Max=8.14D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.87D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.21D-05 Max=1.07D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.05D-05 Max=5.24D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.63D-06 Max=1.92D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.50D-06 Max=1.07D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.31D-06 Max=6.65D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=9.38D-07 Max=4.06D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=5.14D-07 Max=1.49D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.79D-07 Max=3.63D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=1.05D-07 Max=2.77D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-08 Max=1.25D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-08 Max=3.14D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=6.11D-09 Max=1.25D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=2.33D-09 Max=6.32D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=1.23D-09 Max=3.13D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=5.14D-10 Max=1.16D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.75D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=8.77D-11 Max=1.53D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.76D-11 Max=5.23D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000413135 -0.000144484 -0.000335696 + 2 6 0.000174778 0.000793238 0.000205085 + 3 6 -0.000465673 -0.000400734 -0.000166992 + 4 8 -0.000882468 -0.000528308 0.000219697 + 5 6 0.000542531 0.000085758 -0.000268859 + 6 1 0.000288503 0.000088692 0.000132318 + 7 6 -0.000221612 -0.000057439 0.000102300 + 8 6 0.000129591 0.000037616 0.000091292 + 9 6 0.000012608 0.000094738 -0.000051830 + 10 6 -0.000033195 -0.000062522 -0.000012412 + 11 1 -0.000006374 0.000012618 -0.000014144 + 12 6 -0.000000476 -0.000064699 -0.000007663 + 13 1 0.000081646 0.000040132 0.000029080 + 14 6 0.000007077 0.000035045 0.000020940 + 15 1 -0.000009854 -0.000015742 0.000008343 + 16 1 -0.000012075 0.000000098 -0.000006773 + 17 1 -0.000021704 -0.000007090 -0.000000741 + 18 6 -0.000033028 0.000112436 0.000172362 + 19 6 -0.000089517 0.000027286 -0.000123651 + 20 6 0.000066603 0.000075064 -0.000008960 + 21 6 0.000058399 -0.000058800 0.000011359 + 22 1 -0.000044002 0.000001149 0.000007975 + 23 6 0.000023267 0.000020829 -0.000023233 + 24 1 -0.000015731 0.000010370 -0.000028409 + 25 6 -0.000017108 -0.000036429 0.000040200 + 26 1 -0.000006396 -0.000016692 0.000009324 + 27 1 0.000016560 -0.000006045 -0.000007459 + 28 1 0.000044515 -0.000036086 0.000006544 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000882468 RMS 0.000195783 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000645658 RMS 0.000132781 + Search for a local minimum. + Step number 18 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 14 13 15 16 17 + 18 + DE= -2.06D-05 DEPred=-1.60D-05 R= 1.29D+00 + SS= 1.41D+00 RLast= 5.73D-02 DXNew= 1.0235D+00 1.7191D-01 + Trust test= 1.29D+00 RLast= 5.73D-02 DXMaxT set to 6.09D-01 + Eigenvalues --- 0.00166 0.00603 0.00969 0.01310 0.01851 + Eigenvalues --- 0.01956 0.02021 0.02052 0.02075 0.02089 + Eigenvalues --- 0.02104 0.02123 0.02128 0.02132 0.02135 + Eigenvalues --- 0.02141 0.02142 0.02146 0.02153 0.02156 + Eigenvalues --- 0.02159 0.02181 0.02369 0.05719 0.15210 + Eigenvalues --- 0.15970 0.15997 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16014 + Eigenvalues --- 0.19062 0.21979 0.21989 0.22002 0.22019 + Eigenvalues --- 0.23390 0.23523 0.24720 0.24984 0.25349 + Eigenvalues --- 0.29238 0.33829 0.35323 0.35351 0.35358 + Eigenvalues --- 0.35358 0.35368 0.35388 0.35394 0.35408 + Eigenvalues --- 0.35441 0.35955 0.38875 0.40465 0.41271 + Eigenvalues --- 0.41537 0.41662 0.41960 0.42487 0.45262 + Eigenvalues --- 0.45324 0.45563 0.45611 0.46208 0.46287 + Eigenvalues --- 0.46720 0.46858 0.53090 0.65675 0.82206 + Eigenvalues --- 0.89160 1.06039 3.343381000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 + RFO step: Lambda=-4.21531474D-06. + DIIS coeffs: 1.70413 -0.54278 -0.06725 -0.09410 + Iteration 1 RMS(Cart)= 0.01654955 RMS(Int)= 0.00007528 + Iteration 2 RMS(Cart)= 0.00012408 RMS(Int)= 0.00000825 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000825 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.50158 -0.00063 -0.00083 -0.00054 -0.00137 2.50021 + R2 2.64584 -0.00065 -0.00133 -0.00103 -0.00237 2.64346 + R3 2.71807 -0.00026 -0.00026 -0.00083 -0.00107 2.71700 + R4 2.78299 0.00003 -0.00035 0.00042 0.00008 2.78307 + R5 2.57842 0.00036 -0.00029 0.00034 0.00004 2.57847 + R6 2.77858 -0.00006 -0.00010 -0.00027 -0.00037 2.77822 + R7 3.89552 0.00050 0.00138 0.00154 0.00290 3.89842 + R8 2.04038 -0.00011 -0.00074 0.00090 0.00017 2.04055 + R9 2.65159 -0.00005 -0.00002 -0.00012 -0.00014 2.65145 + R10 2.65077 -0.00005 -0.00032 0.00006 -0.00027 2.65051 + R11 2.63377 0.00008 -0.00007 0.00025 0.00019 2.63395 + R12 2.04937 0.00001 0.00001 0.00000 0.00000 2.04937 + R13 2.63503 0.00005 -0.00001 0.00018 0.00017 2.63520 + R14 2.04843 0.00006 0.00015 0.00014 0.00029 2.04872 + R15 2.64033 0.00000 0.00008 0.00000 0.00008 2.64040 + R16 2.05106 0.00001 -0.00001 0.00005 0.00004 2.05109 + R17 2.63948 0.00003 -0.00004 0.00008 0.00004 2.63952 + R18 2.05110 0.00000 -0.00002 0.00002 0.00000 2.05110 + R19 2.05114 0.00002 -0.00003 0.00007 0.00004 2.05119 + R20 2.65338 -0.00002 0.00003 -0.00003 0.00000 2.65338 + R21 2.65096 0.00009 0.00019 0.00024 0.00044 2.65140 + R22 2.63356 0.00012 0.00007 0.00025 0.00032 2.63388 + R23 2.04967 0.00004 0.00001 0.00007 0.00008 2.04975 + R24 2.63665 0.00006 -0.00015 0.00012 -0.00004 2.63662 + R25 2.05207 0.00003 -0.00002 0.00010 0.00008 2.05215 + R26 2.64099 0.00003 -0.00010 0.00008 -0.00002 2.64097 + R27 2.05114 0.00002 -0.00001 0.00007 0.00006 2.05119 + R28 2.63808 0.00008 0.00007 0.00021 0.00028 2.63835 + R29 2.05119 0.00002 0.00001 0.00006 0.00007 2.05125 + R30 2.05080 0.00006 -0.00006 0.00021 0.00015 2.05095 + A1 1.84711 -0.00043 -0.00028 0.00032 0.00007 1.84718 + A2 1.94748 0.00023 0.00027 0.00016 0.00047 1.94795 + A3 2.08128 -0.00003 -0.00073 0.00053 -0.00023 2.08105 + A4 2.25430 -0.00020 0.00049 -0.00071 -0.00026 2.25405 + A5 1.79440 0.00044 0.00034 0.00025 0.00061 1.79501 + A6 2.26737 -0.00014 0.00093 0.00009 0.00099 2.26835 + A7 2.22077 -0.00030 -0.00109 -0.00071 -0.00184 2.21894 + A8 2.09166 0.00014 0.00019 0.00051 0.00070 2.09236 + A9 2.10625 -0.00022 -0.00037 -0.00070 -0.00107 2.10518 + A10 2.08500 0.00008 0.00021 0.00019 0.00040 2.08540 + A11 2.09744 -0.00005 -0.00021 -0.00018 -0.00039 2.09705 + A12 2.07741 0.00002 0.00011 0.00005 0.00015 2.07756 + A13 2.10834 0.00003 0.00010 0.00013 0.00024 2.10857 + A14 2.09641 -0.00001 0.00003 0.00001 0.00004 2.09645 + A15 2.09022 -0.00005 -0.00028 -0.00037 -0.00065 2.08957 + A16 2.09652 0.00007 0.00026 0.00036 0.00062 2.09714 + A17 2.09777 0.00000 0.00006 0.00003 0.00009 2.09786 + A18 2.08916 0.00002 -0.00008 0.00014 0.00006 2.08922 + A19 2.09625 -0.00001 0.00002 -0.00017 -0.00015 2.09610 + A20 2.09861 -0.00003 -0.00011 -0.00019 -0.00030 2.09831 + A21 2.08800 0.00002 -0.00005 0.00021 0.00016 2.08816 + A22 2.09656 0.00001 0.00017 -0.00003 0.00014 2.09670 + A23 2.09111 0.00002 0.00002 0.00014 0.00016 2.09127 + A24 2.09625 -0.00002 -0.00003 -0.00015 -0.00018 2.09607 + A25 2.09583 0.00000 0.00001 0.00001 0.00002 2.09584 + A26 2.10638 0.00001 0.00062 0.00026 0.00087 2.10725 + A27 2.09934 -0.00002 -0.00032 -0.00027 -0.00059 2.09875 + A28 2.07714 0.00001 -0.00032 0.00003 -0.00029 2.07686 + A29 2.10056 0.00001 0.00016 -0.00001 0.00015 2.10071 + A30 2.08404 -0.00001 -0.00005 0.00003 -0.00002 2.08402 + A31 2.09858 0.00001 -0.00012 -0.00002 -0.00013 2.09845 + A32 2.10345 -0.00001 0.00015 -0.00004 0.00011 2.10356 + A33 2.08149 -0.00001 -0.00001 -0.00003 -0.00004 2.08145 + A34 2.09814 0.00002 -0.00014 0.00006 -0.00008 2.09806 + A35 2.09938 0.00000 0.00006 0.00004 0.00011 2.09949 + A36 2.08820 0.00000 -0.00007 -0.00007 -0.00015 2.08805 + A37 2.09558 0.00000 0.00001 0.00003 0.00004 2.09562 + A38 2.09631 0.00001 0.00010 0.00004 0.00014 2.09645 + A39 2.08974 0.00000 -0.00010 0.00000 -0.00010 2.08964 + A40 2.09710 -0.00001 0.00000 -0.00004 -0.00004 2.09705 + A41 2.08950 -0.00001 -0.00016 -0.00006 -0.00022 2.08927 + A42 2.09675 0.00001 0.00008 0.00009 0.00017 2.09692 + A43 2.09693 0.00000 0.00008 -0.00003 0.00005 2.09699 + A44 3.70549 0.00036 -0.00096 0.00002 -0.00096 3.70453 + A45 0.17805 0.00004 0.03645 0.01393 0.05038 0.22843 + D1 -0.00363 -0.00033 0.00024 -0.00452 -0.00429 -0.00792 + D2 -3.13010 -0.00032 -0.00064 -0.00288 -0.00352 -3.13361 + D3 0.00112 -0.00002 -0.00047 0.00403 0.00356 0.00468 + D4 3.10569 -0.00002 0.00375 -0.00660 -0.00285 3.10284 + D5 3.12569 -0.00003 0.00049 0.00219 0.00269 3.12838 + D6 -0.05293 -0.00003 0.00472 -0.00844 -0.00372 -0.05665 + D7 -0.61131 -0.00008 -0.00487 -0.00763 -0.01250 -0.62381 + D8 2.50492 -0.00005 -0.00380 -0.00728 -0.01108 2.49384 + D9 2.54842 -0.00007 -0.00592 -0.00566 -0.01158 2.53684 + D10 -0.61853 -0.00004 -0.00484 -0.00532 -0.01016 -0.62869 + D11 -0.76684 0.00011 0.00491 0.01723 0.02214 -0.74471 + D12 2.40237 0.00008 0.00605 0.01620 0.02225 2.42462 + D13 2.32939 0.00012 0.01013 0.00424 0.01437 2.34376 + D14 -0.78458 0.00010 0.01127 0.00320 0.01448 -0.77010 + D15 3.11954 0.00001 0.00035 0.00030 0.00065 3.12019 + D16 -0.02044 0.00002 0.00038 0.00063 0.00101 -0.01943 + D17 0.00300 -0.00001 -0.00070 -0.00003 -0.00073 0.00227 + D18 -3.13698 0.00000 -0.00068 0.00030 -0.00038 -3.13736 + D19 -3.12219 -0.00001 -0.00045 -0.00011 -0.00055 -3.12274 + D20 0.01070 0.00000 0.00111 -0.00009 0.00102 0.01172 + D21 -0.00586 0.00002 0.00062 0.00024 0.00087 -0.00499 + D22 3.12703 0.00003 0.00218 0.00025 0.00244 3.12947 + D23 0.00296 0.00000 0.00014 -0.00011 0.00003 0.00299 + D24 3.14012 0.00000 0.00029 -0.00015 0.00013 3.14025 + D25 -3.14027 -0.00001 0.00012 -0.00045 -0.00033 -3.14060 + D26 -0.00311 -0.00001 0.00026 -0.00049 -0.00023 -0.00334 + D27 0.00277 -0.00001 0.00001 -0.00032 -0.00030 0.00247 + D28 3.13874 -0.00001 0.00041 -0.00071 -0.00029 3.13844 + D29 -3.13008 -0.00002 -0.00155 -0.00032 -0.00187 -3.13195 + D30 0.00588 -0.00002 -0.00115 -0.00072 -0.00186 0.00402 + D31 -0.00608 0.00001 0.00050 0.00004 0.00055 -0.00553 + D32 3.13677 0.00001 -0.00005 0.00048 0.00044 3.13721 + D33 3.13997 0.00001 0.00036 0.00008 0.00044 3.14041 + D34 -0.00037 0.00000 -0.00019 0.00052 0.00033 -0.00004 + D35 0.00321 0.00000 -0.00058 0.00017 -0.00041 0.00280 + D36 -3.13964 0.00000 -0.00003 -0.00027 -0.00030 -3.13994 + D37 -3.13273 0.00000 -0.00098 0.00057 -0.00042 -3.13314 + D38 0.00761 0.00000 -0.00043 0.00013 -0.00031 0.00730 + D39 -3.11649 -0.00001 0.00130 -0.00054 0.00077 -3.11572 + D40 0.02239 -0.00001 0.00090 -0.00037 0.00053 0.02293 + D41 -0.00217 0.00002 0.00017 0.00048 0.00065 -0.00152 + D42 3.13671 0.00002 -0.00023 0.00064 0.00042 3.13713 + D43 3.10933 0.00001 -0.00159 0.00061 -0.00098 3.10835 + D44 -0.04758 0.00000 -0.00173 -0.00016 -0.00190 -0.04947 + D45 -0.00510 -0.00002 -0.00047 -0.00041 -0.00089 -0.00599 + D46 3.12118 -0.00002 -0.00062 -0.00118 -0.00180 3.11937 + D47 0.00632 0.00000 0.00025 -0.00022 0.00004 0.00636 + D48 3.14065 0.00000 -0.00012 0.00014 0.00002 3.14067 + D49 -3.13253 -0.00001 0.00066 -0.00038 0.00027 -3.13226 + D50 0.00179 0.00000 0.00028 -0.00003 0.00025 0.00205 + D51 0.00824 0.00001 0.00036 0.00008 0.00044 0.00868 + D52 3.14028 0.00000 0.00023 -0.00014 0.00009 3.14037 + D53 -3.11789 0.00001 0.00050 0.00086 0.00136 -3.11652 + D54 0.01415 0.00001 0.00038 0.00063 0.00101 0.01516 + D55 -0.00320 -0.00001 -0.00038 -0.00012 -0.00050 -0.00369 + D56 3.14054 0.00000 -0.00019 0.00005 -0.00014 3.14040 + D57 -3.13749 -0.00001 0.00000 -0.00047 -0.00048 -3.13797 + D58 0.00625 0.00000 0.00018 -0.00030 -0.00012 0.00613 + D59 -0.00406 0.00001 0.00007 0.00019 0.00026 -0.00380 + D60 3.13538 0.00000 -0.00011 0.00001 -0.00010 3.13529 + D61 -3.13606 0.00001 0.00020 0.00042 0.00062 -3.13544 + D62 0.00339 0.00000 0.00002 0.00024 0.00026 0.00364 + Item Value Threshold Converged? + Maximum Force 0.000646 0.000450 NO + RMS Force 0.000133 0.000300 YES + Maximum Displacement 0.058748 0.001800 NO + RMS Displacement 0.016542 0.001200 NO + Predicted change in Energy=-9.944448D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.382478 2.379175 -0.134944 + 2 6 0 -0.813521 1.185899 -0.081605 + 3 6 0 0.619805 1.284683 -0.026693 + 4 8 0 -0.333310 3.303952 -0.105893 + 5 6 0 0.832000 2.632404 -0.046453 + 6 1 0 1.725367 3.236453 0.008448 + 7 6 0 -1.662336 -0.017391 -0.105284 + 8 6 0 -2.909003 -0.006249 0.538417 + 9 6 0 -1.249607 -1.169360 -0.790756 + 10 6 0 -3.727974 -1.133370 0.497878 + 11 1 0 -3.222568 0.889669 1.062919 + 12 6 0 -2.071624 -2.295277 -0.825302 + 13 1 0 -0.292034 -1.178319 -1.299014 + 14 6 0 -3.310667 -2.281291 -0.180660 + 15 1 0 -4.690403 -1.117191 0.999420 + 16 1 0 -1.745858 -3.181567 -1.360511 + 17 1 0 -3.948004 -3.159500 -0.207723 + 18 6 0 1.635663 0.227799 0.084772 + 19 6 0 1.456315 -0.849810 0.966878 + 20 6 0 2.817282 0.300932 -0.668224 + 21 6 0 2.438363 -1.831303 1.088923 + 22 1 0 0.547178 -0.910724 1.555348 + 23 6 0 3.802642 -0.678184 -0.537513 + 24 1 0 2.951394 1.121252 -1.367067 + 25 6 0 3.615087 -1.748138 0.339570 + 26 1 0 2.287865 -2.658790 1.775077 + 27 1 0 4.711331 -0.609458 -1.127274 + 28 1 0 4.378701 -2.513160 0.437296 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.323052 0.000000 + 3 C 2.284462 1.437774 0.000000 + 4 O 1.398860 2.171945 2.234311 0.000000 + 5 C 2.230665 2.191198 1.364466 1.346275 0.000000 + 6 H 3.227102 3.264787 2.243414 2.062955 1.079813 + 7 C 2.413034 1.472738 2.628639 3.577379 3.639586 + 8 C 2.911004 2.489315 3.799782 4.243438 4.615156 + 9 C 3.611073 2.498062 3.178180 4.617268 4.397782 + 10 C 4.270807 3.769462 5.002533 5.619441 5.938915 + 11 H 2.653193 2.683505 4.013368 3.942423 4.550533 + 12 C 4.775146 3.775513 4.549471 5.906831 5.772320 + 13 H 3.898704 2.709900 2.918327 4.638534 4.165810 + 14 C 5.043803 4.273986 5.309283 6.329707 6.428382 + 15 H 4.945071 4.637139 5.917788 6.304957 6.756496 + 16 H 5.705780 4.645387 5.227124 6.755096 6.494179 + 17 H 6.104436 5.359420 6.375611 7.406254 7.511364 + 18 C 3.712932 2.635172 1.470168 3.657311 2.538743 + 19 C 4.438367 3.224218 2.498599 4.648369 3.680003 + 20 C 4.716086 3.782858 2.491633 4.388687 3.124693 + 21 C 5.815910 4.587853 3.776390 5.956560 4.877926 + 22 H 4.171822 2.987799 2.707017 4.615027 3.898801 + 23 C 6.032824 4.999161 3.774153 5.757586 4.475024 + 24 H 4.677921 3.978841 2.694369 4.140534 2.918807 + 25 C 6.498888 5.329027 4.278303 6.427433 5.204204 + 26 H 6.519255 5.277072 4.645404 6.779594 5.782235 + 27 H 6.859385 5.902603 4.641082 6.465787 5.169822 + 28 H 7.579814 6.396206 5.363599 7.505790 6.268168 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.698614 0.000000 + 8 C 5.680966 1.403087 0.000000 + 9 C 5.375909 1.402587 2.423452 0.000000 + 10 C 7.005271 2.424061 1.393829 2.793595 0.000000 + 11 H 5.576860 2.149833 1.084480 3.401219 2.160416 + 12 C 6.761089 2.423779 2.792952 1.394487 2.417504 + 13 H 5.026886 2.156495 3.405646 1.084137 3.877695 + 14 C 7.472811 2.801413 2.419550 2.420036 1.397241 + 15 H 7.816543 3.405748 2.149442 3.878985 1.085392 + 16 H 7.423910 3.405082 3.878334 2.149386 3.402573 + 17 H 8.552315 3.886852 3.402828 3.403223 2.156730 + 18 C 3.010958 3.312557 4.573243 3.323159 5.549057 + 19 C 4.205773 3.401240 4.466673 3.242438 5.213177 + 20 C 3.204286 4.526059 5.860092 4.326241 6.801278 + 21 C 5.230482 4.640274 5.676989 4.191955 6.233791 + 22 H 4.580405 2.904771 3.714487 2.966401 4.409619 + 23 C 4.465145 5.521725 6.830468 5.082382 7.615077 + 24 H 2.805220 4.916820 6.264693 4.819487 7.292139 + 25 C 5.341052 5.571766 6.755551 5.027711 7.370451 + 26 H 6.179909 5.110463 5.964288 4.616883 6.336280 + 27 H 4.999688 6.482179 7.823546 5.996626 8.610312 + 28 H 6.346821 6.558764 7.707493 5.915383 8.223482 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.877362 0.000000 + 13 H 4.294570 2.153819 0.000000 + 14 C 3.407234 1.396776 3.402852 0.000000 + 15 H 2.487179 3.402278 4.963082 2.156709 0.000000 + 16 H 4.962726 1.085395 2.475962 2.156657 4.301310 + 17 H 4.305410 2.156174 4.299082 1.085441 2.485835 + 18 C 4.999725 4.575819 2.758269 5.552672 6.531821 + 19 C 4.992690 4.212794 2.880782 5.107846 6.152616 + 20 C 6.310567 5.537723 3.500561 6.667634 7.820322 + 21 C 6.280964 4.921333 3.685607 5.904716 7.165004 + 22 H 4.206530 3.800343 2.987183 4.446926 5.271048 + 23 C 7.373813 6.099575 4.194805 7.300442 8.642147 + 24 H 6.638996 6.098926 3.976492 7.224837 8.307102 + 25 C 7.364428 5.830521 4.274956 6.965699 8.355517 + 26 H 6.592693 5.089131 4.277582 5.942303 7.188490 + 27 H 8.366068 6.995832 5.038528 8.248852 9.652628 + 28 H 8.351643 6.576345 5.158715 7.717642 9.193115 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485730 0.000000 + 18 C 5.014709 6.537330 0.000000 + 19 C 4.594316 5.993414 1.404108 0.000000 + 20 C 5.781808 7.612867 1.403059 2.418677 0.000000 + 21 C 5.032956 6.650646 2.427458 1.393787 2.788829 + 22 H 4.349365 5.326545 2.154908 1.084682 3.400846 + 23 C 6.142484 8.144827 2.429782 2.792472 1.395237 + 24 H 6.370124 8.201866 2.153426 3.401125 1.085953 + 25 C 5.803855 7.713094 2.808447 2.420911 2.418849 + 26 H 5.135769 6.562642 3.408064 2.148736 3.874268 + 27 H 6.954527 9.073719 3.410248 3.877935 2.151037 + 28 H 6.417874 8.376624 3.893763 3.404046 3.402839 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.154437 0.000000 + 23 C 2.415829 3.877136 0.000000 + 24 H 3.874619 4.295310 2.156560 0.000000 + 25 C 1.397543 3.404621 1.396157 3.403895 0.000000 + 26 H 1.085446 2.476692 3.400797 4.960046 2.156731 + 27 H 3.401590 4.962599 1.085476 2.479967 2.156380 + 28 H 2.157419 4.300977 2.156208 4.301381 1.085317 + 26 27 28 + 26 H 0.000000 + 27 H 4.300767 0.000000 + 28 H 2.486456 2.486484 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.235287 2.502416 -0.036900 + 2 6 0 -0.735244 1.277509 -0.031895 + 3 6 0 0.701653 1.292364 0.016071 + 4 8 0 -0.134801 3.364196 0.018582 + 5 6 0 0.990483 2.625605 0.044575 + 6 1 0 1.917216 3.175312 0.115183 + 7 6 0 -1.651611 0.126249 -0.093779 + 8 6 0 -2.892207 0.184359 0.559060 + 9 6 0 -1.309051 -1.020974 -0.824382 + 10 6 0 -3.774509 -0.891979 0.482923 + 11 1 0 -3.151257 1.076485 1.118613 + 12 6 0 -2.194294 -2.096161 -0.894463 + 13 1 0 -0.356236 -1.065492 -1.339663 + 14 6 0 -3.427111 -2.035684 -0.240635 + 15 1 0 -4.731794 -0.839730 0.991796 + 16 1 0 -1.922568 -2.978976 -1.464449 + 17 1 0 -4.113771 -2.874536 -0.295443 + 18 6 0 1.655964 0.175905 0.080910 + 19 6 0 1.419898 -0.921907 0.923882 + 20 6 0 2.835867 0.209658 -0.677552 + 21 6 0 2.344824 -1.961619 1.002329 + 22 1 0 0.511865 -0.952853 1.516379 + 23 6 0 3.764280 -0.828194 -0.590380 + 24 1 0 3.013016 1.046516 -1.346566 + 25 6 0 3.520433 -1.917714 0.247914 + 26 1 0 2.150839 -2.804220 1.658520 + 27 1 0 4.672308 -0.789381 -1.183876 + 28 1 0 4.239539 -2.728106 0.311671 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6769633 0.3912593 0.2669935 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1074.1018493556 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1074.0852019880 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RB2PLYPD) = -706.662548516 A.U. after 11 cycles + Convg = 0.3316D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1852722766D+00 E2= -0.1039426192D+00 + alpha-beta T2 = 0.9342477360D+00 E2= -0.5444042685D+00 + beta-beta T2 = 0.1852722766D+00 E2= -0.1039426192D+00 + E2(B2PLYPD) = -0.7522895068D+00 E(B2PLYPD) = -0.70741483802256D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.91D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.05D-04 Max=1.43D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=1.71D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=8.17D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.85D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-05 Max=1.07D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.04D-05 Max=5.16D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.60D-06 Max=1.90D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.45D-06 Max=1.06D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.26D-06 Max=6.44D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=9.12D-07 Max=3.97D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=5.07D-07 Max=1.47D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.79D-07 Max=3.50D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-07 Max=2.74D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-08 Max=1.27D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-08 Max=3.15D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=6.11D-09 Max=1.25D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=2.34D-09 Max=6.26D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=1.23D-09 Max=3.09D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=5.19D-10 Max=1.17D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.76D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=8.87D-11 Max=1.59D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.78D-11 Max=5.17D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000006550 0.000122730 0.000099823 + 2 6 -0.000037794 0.000046168 -0.000168314 + 3 6 0.000194398 -0.000441904 0.000328550 + 4 8 0.000221628 -0.000035515 -0.000099897 + 5 6 -0.000545436 0.000365123 0.000002772 + 6 1 0.000166866 0.000061235 -0.000071257 + 7 6 -0.000135331 -0.000066571 0.000062470 + 8 6 0.000144598 0.000029296 -0.000025167 + 9 6 0.000006355 -0.000089959 -0.000073639 + 10 6 -0.000050500 -0.000072396 -0.000021437 + 11 1 -0.000008233 0.000017597 -0.000012662 + 12 6 0.000076657 0.000030646 -0.000022218 + 13 1 -0.000021438 0.000011456 -0.000002524 + 14 6 -0.000029183 0.000067677 0.000044347 + 15 1 0.000002920 -0.000010160 0.000001320 + 16 1 -0.000015703 -0.000002968 0.000001310 + 17 1 -0.000002877 -0.000000591 0.000005744 + 18 6 0.000033959 -0.000049137 -0.000051681 + 19 6 -0.000067639 -0.000006525 -0.000007961 + 20 6 -0.000004517 -0.000021612 0.000014587 + 21 6 0.000030743 0.000021685 -0.000009513 + 22 1 0.000049841 -0.000007089 -0.000001414 + 23 6 0.000007500 0.000021277 -0.000007912 + 24 1 0.000014875 0.000004019 0.000006169 + 25 6 -0.000035712 0.000005515 -0.000001737 + 26 1 -0.000003516 0.000005024 0.000003892 + 27 1 -0.000000248 -0.000008011 0.000006102 + 28 1 0.000001237 0.000002991 0.000000248 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000545436 RMS 0.000110783 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000372236 RMS 0.000073510 + Search for a local minimum. + Step number 19 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 14 13 15 16 17 + 18 19 + DE= -8.81D-06 DEPred=-9.94D-06 R= 8.86D-01 + SS= 1.41D+00 RLast= 6.77D-02 DXNew= 1.0235D+00 2.0323D-01 + Trust test= 8.86D-01 RLast= 6.77D-02 DXMaxT set to 6.09D-01 + Eigenvalues --- 0.00197 0.00494 0.00843 0.01375 0.01861 + Eigenvalues --- 0.01970 0.02026 0.02053 0.02079 0.02090 + Eigenvalues --- 0.02105 0.02123 0.02128 0.02132 0.02134 + Eigenvalues --- 0.02141 0.02142 0.02146 0.02152 0.02156 + Eigenvalues --- 0.02159 0.02175 0.02424 0.05869 0.15061 + Eigenvalues --- 0.15975 0.15998 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16012 0.16022 + Eigenvalues --- 0.19296 0.21976 0.21995 0.22015 0.22027 + Eigenvalues --- 0.23416 0.23503 0.24680 0.24905 0.25363 + Eigenvalues --- 0.29053 0.34295 0.35323 0.35351 0.35358 + Eigenvalues --- 0.35358 0.35378 0.35388 0.35399 0.35408 + Eigenvalues --- 0.35458 0.36103 0.38860 0.40298 0.41462 + Eigenvalues --- 0.41563 0.41767 0.41993 0.42852 0.45239 + Eigenvalues --- 0.45371 0.45555 0.45673 0.46186 0.46334 + Eigenvalues --- 0.46847 0.46916 0.54018 0.65426 0.82817 + Eigenvalues --- 0.89461 1.10903 3.333451000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 + RFO step: Lambda=-1.04158091D-06. + DIIS coeffs: 0.76622 0.49291 -0.16586 -0.04558 -0.04769 + Iteration 1 RMS(Cart)= 0.00324414 RMS(Int)= 0.00000557 + Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000319 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.50021 0.00009 0.00008 0.00019 0.00028 2.50048 + R2 2.64346 -0.00003 0.00010 0.00007 0.00017 2.64363 + R3 2.71700 0.00019 0.00005 -0.00029 -0.00024 2.71676 + R4 2.78307 0.00009 -0.00018 0.00035 0.00017 2.78324 + R5 2.57847 0.00029 -0.00006 0.00073 0.00066 2.57913 + R6 2.77822 0.00003 0.00004 -0.00009 -0.00006 2.77816 + R7 3.89842 -0.00024 -0.00008 0.00072 0.00063 3.89905 + R8 2.04055 0.00036 -0.00034 0.00093 0.00060 2.04115 + R9 2.65145 -0.00010 0.00004 -0.00018 -0.00014 2.65131 + R10 2.65051 0.00007 -0.00008 0.00015 0.00006 2.65057 + R11 2.63395 0.00005 -0.00008 0.00018 0.00010 2.63405 + R12 2.04937 0.00001 0.00000 0.00002 0.00002 2.04939 + R13 2.63520 -0.00005 -0.00005 0.00001 -0.00004 2.63516 + R14 2.04872 -0.00002 -0.00001 0.00002 0.00002 2.04874 + R15 2.64040 -0.00005 0.00002 -0.00009 -0.00007 2.64033 + R16 2.05109 0.00000 -0.00001 0.00002 0.00000 2.05110 + R17 2.63952 0.00004 -0.00003 0.00011 0.00008 2.63961 + R18 2.05110 0.00000 -0.00001 0.00000 0.00000 2.05110 + R19 2.05119 0.00000 -0.00002 0.00004 0.00002 2.05120 + R20 2.65338 -0.00001 0.00002 -0.00001 0.00001 2.65339 + R21 2.65140 0.00000 -0.00002 0.00009 0.00007 2.65147 + R22 2.63388 -0.00001 -0.00005 0.00011 0.00007 2.63394 + R23 2.04975 -0.00004 -0.00002 -0.00006 -0.00007 2.04968 + R24 2.63662 -0.00003 -0.00006 0.00004 -0.00001 2.63660 + R25 2.05215 0.00000 -0.00003 0.00006 0.00003 2.05218 + R26 2.64097 -0.00002 -0.00004 0.00002 -0.00002 2.64095 + R27 2.05119 0.00000 -0.00002 0.00003 0.00002 2.05121 + R28 2.63835 -0.00002 -0.00004 0.00006 0.00002 2.63837 + R29 2.05125 0.00000 -0.00001 0.00002 0.00001 2.05126 + R30 2.05095 0.00000 -0.00006 0.00011 0.00005 2.05100 + A1 1.84718 -0.00001 -0.00024 -0.00013 -0.00035 1.84683 + A2 1.94795 -0.00005 0.00007 0.00023 0.00032 1.94827 + A3 2.08105 0.00003 -0.00040 -0.00003 -0.00043 2.08062 + A4 2.25405 0.00002 0.00035 -0.00021 0.00013 2.25417 + A5 1.79501 -0.00037 -0.00009 -0.00033 -0.00041 1.79460 + A6 2.26835 0.00022 0.00031 0.00072 0.00102 2.26937 + A7 2.21894 0.00016 -0.00012 -0.00028 -0.00041 2.21853 + A8 2.09236 -0.00004 -0.00012 0.00008 -0.00004 2.09232 + A9 2.10518 0.00002 0.00014 -0.00020 -0.00006 2.10512 + A10 2.08540 0.00002 -0.00002 0.00012 0.00010 2.08550 + A11 2.09705 0.00001 0.00002 -0.00004 -0.00002 2.09703 + A12 2.07756 -0.00001 0.00000 -0.00002 -0.00001 2.07754 + A13 2.10857 0.00000 -0.00002 0.00005 0.00003 2.10861 + A14 2.09645 -0.00002 0.00000 -0.00006 -0.00006 2.09640 + A15 2.08957 0.00000 0.00006 -0.00012 -0.00006 2.08951 + A16 2.09714 0.00002 -0.00006 0.00018 0.00012 2.09726 + A17 2.09786 -0.00002 0.00000 -0.00006 -0.00006 2.09779 + A18 2.08922 0.00002 -0.00005 0.00013 0.00008 2.08930 + A19 2.09610 0.00000 0.00005 -0.00007 -0.00002 2.09608 + A20 2.09831 -0.00001 0.00004 -0.00008 -0.00005 2.09827 + A21 2.08816 0.00002 -0.00007 0.00016 0.00008 2.08824 + A22 2.09670 -0.00001 0.00004 -0.00008 -0.00004 2.09666 + A23 2.09127 0.00002 -0.00004 0.00012 0.00009 2.09135 + A24 2.09607 -0.00002 0.00003 -0.00010 -0.00007 2.09600 + A25 2.09584 -0.00001 0.00000 -0.00002 -0.00002 2.09583 + A26 2.10725 0.00004 0.00006 0.00014 0.00020 2.10745 + A27 2.09875 -0.00004 0.00000 -0.00018 -0.00017 2.09857 + A28 2.07686 0.00000 -0.00008 0.00005 -0.00003 2.07683 + A29 2.10071 -0.00002 0.00004 -0.00009 -0.00006 2.10065 + A30 2.08402 0.00003 -0.00001 0.00015 0.00014 2.08417 + A31 2.09845 -0.00001 -0.00003 -0.00006 -0.00009 2.09836 + A32 2.10356 0.00001 0.00004 0.00002 0.00007 2.10362 + A33 2.08145 0.00000 0.00001 0.00002 0.00002 2.08148 + A34 2.09806 -0.00002 -0.00005 -0.00004 -0.00009 2.09797 + A35 2.09949 0.00001 0.00000 0.00007 0.00007 2.09956 + A36 2.08805 -0.00001 0.00000 -0.00007 -0.00006 2.08799 + A37 2.09562 0.00000 -0.00001 0.00000 -0.00001 2.09561 + A38 2.09645 -0.00002 0.00001 -0.00005 -0.00004 2.09641 + A39 2.08964 0.00002 -0.00002 0.00007 0.00005 2.08969 + A40 2.09705 0.00000 0.00001 -0.00002 -0.00001 2.09704 + A41 2.08927 0.00001 -0.00002 0.00001 -0.00001 2.08926 + A42 2.09692 0.00000 -0.00001 0.00003 0.00003 2.09695 + A43 2.09699 -0.00001 0.00003 -0.00004 -0.00001 2.09697 + A44 3.70453 -0.00032 -0.00036 -0.00021 -0.00058 3.70395 + A45 0.22843 -0.00003 0.00074 -0.01173 -0.01099 0.21744 + D1 -0.00792 0.00015 0.00145 0.00035 0.00180 -0.00613 + D2 -3.13361 0.00014 0.00043 0.00072 0.00115 -3.13246 + D3 0.00468 -0.00003 -0.00119 -0.00079 -0.00198 0.00269 + D4 3.10284 0.00004 0.00132 0.00186 0.00318 3.10601 + D5 3.12838 -0.00002 -0.00006 -0.00120 -0.00126 3.12712 + D6 -0.05665 0.00005 0.00245 0.00144 0.00390 -0.05275 + D7 -0.62381 -0.00003 0.00124 -0.00327 -0.00203 -0.62584 + D8 2.49384 -0.00003 0.00125 -0.00342 -0.00217 2.49167 + D9 2.53684 -0.00004 0.00002 -0.00283 -0.00281 2.53404 + D10 -0.62869 -0.00005 0.00003 -0.00298 -0.00294 -0.63163 + D11 -0.74471 -0.00003 -0.00261 0.00317 0.00056 -0.74414 + D12 2.42462 -0.00002 -0.00207 0.00283 0.00076 2.42538 + D13 2.34376 0.00004 0.00046 0.00642 0.00688 2.35064 + D14 -0.77010 0.00005 0.00100 0.00608 0.00707 -0.76302 + D15 3.12019 0.00000 -0.00012 0.00012 0.00000 3.12019 + D16 -0.01943 0.00000 -0.00018 0.00037 0.00020 -0.01924 + D17 0.00227 0.00001 -0.00013 0.00026 0.00013 0.00240 + D18 -3.13736 0.00001 -0.00018 0.00052 0.00033 -3.13703 + D19 -3.12274 0.00000 0.00005 -0.00003 0.00003 -3.12271 + D20 0.01172 0.00000 0.00026 -0.00028 -0.00001 0.01170 + D21 -0.00499 -0.00001 0.00006 -0.00017 -0.00011 -0.00510 + D22 3.12947 -0.00001 0.00027 -0.00042 -0.00015 3.12931 + D23 0.00299 0.00000 0.00006 -0.00010 -0.00004 0.00295 + D24 3.14025 0.00000 0.00011 -0.00021 -0.00010 3.14016 + D25 -3.14060 -0.00001 0.00012 -0.00036 -0.00025 -3.14085 + D26 -0.00334 -0.00001 0.00017 -0.00047 -0.00030 -0.00364 + D27 0.00247 0.00000 0.00008 -0.00008 0.00000 0.00247 + D28 3.13844 0.00000 0.00024 -0.00032 -0.00008 3.13836 + D29 -3.13195 0.00001 -0.00013 0.00017 0.00004 -3.13192 + D30 0.00402 0.00000 0.00003 -0.00007 -0.00004 0.00398 + D31 -0.00553 -0.00001 0.00008 -0.00015 -0.00008 -0.00561 + D32 3.13721 0.00000 -0.00014 0.00011 -0.00003 3.13717 + D33 3.14041 0.00000 0.00002 -0.00004 -0.00002 3.14039 + D34 -0.00004 0.00000 -0.00019 0.00022 0.00003 -0.00001 + D35 0.00280 0.00001 -0.00015 0.00024 0.00010 0.00290 + D36 -3.13994 0.00000 0.00007 -0.00002 0.00005 -3.13989 + D37 -3.13314 0.00001 -0.00031 0.00048 0.00017 -3.13297 + D38 0.00730 0.00000 -0.00009 0.00022 0.00013 0.00743 + D39 -3.11572 0.00000 0.00043 -0.00006 0.00037 -3.11535 + D40 0.02293 -0.00001 0.00031 -0.00039 -0.00008 0.02284 + D41 -0.00152 0.00000 -0.00010 0.00028 0.00018 -0.00134 + D42 3.13713 -0.00001 -0.00022 -0.00005 -0.00027 3.13685 + D43 3.10835 0.00000 -0.00052 0.00017 -0.00034 3.10801 + D44 -0.04947 0.00001 -0.00036 0.00014 -0.00022 -0.04970 + D45 -0.00599 0.00000 0.00001 -0.00017 -0.00015 -0.00614 + D46 3.11937 0.00001 0.00017 -0.00021 -0.00004 3.11934 + D47 0.00636 -0.00001 0.00013 -0.00030 -0.00017 0.00619 + D48 3.14067 0.00000 -0.00005 -0.00013 -0.00018 3.14049 + D49 -3.13226 0.00001 0.00025 0.00003 0.00028 -3.13198 + D50 0.00205 0.00001 0.00007 0.00020 0.00027 0.00232 + D51 0.00868 0.00000 0.00005 0.00007 0.00012 0.00881 + D52 3.14037 0.00000 0.00008 0.00000 0.00008 3.14045 + D53 -3.11652 -0.00001 -0.00010 0.00011 0.00000 -3.11652 + D54 0.01516 -0.00001 -0.00008 0.00004 -0.00004 0.01512 + D55 -0.00369 0.00001 -0.00006 0.00020 0.00013 -0.00356 + D56 3.14040 0.00000 -0.00005 0.00007 0.00002 3.14042 + D57 -3.13797 0.00001 0.00012 0.00003 0.00015 -3.13782 + D58 0.00613 0.00000 0.00013 -0.00010 0.00004 0.00616 + D59 -0.00380 0.00000 -0.00003 -0.00008 -0.00011 -0.00391 + D60 3.13529 0.00000 -0.00004 0.00005 0.00000 3.13529 + D61 -3.13544 -0.00001 -0.00006 -0.00001 -0.00007 -3.13551 + D62 0.00364 0.00000 -0.00007 0.00011 0.00004 0.00369 + Item Value Threshold Converged? + Maximum Force 0.000372 0.000450 YES + RMS Force 0.000074 0.000300 YES + Maximum Displacement 0.010669 0.001800 NO + RMS Displacement 0.003244 0.001200 NO + Predicted change in Energy=-1.754328D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.382446 2.378635 -0.137967 + 2 6 0 -0.813618 1.185241 -0.082294 + 3 6 0 0.619528 1.283502 -0.025077 + 4 8 0 -0.332740 3.302989 -0.110603 + 5 6 0 0.831914 2.631486 -0.048673 + 6 1 0 1.726200 3.234884 0.004664 + 7 6 0 -1.663115 -0.017693 -0.105225 + 8 6 0 -2.909345 -0.005713 0.539144 + 9 6 0 -1.251344 -1.169963 -0.790833 + 10 6 0 -3.728966 -1.132451 0.499326 + 11 1 0 -3.222196 0.890586 1.063444 + 12 6 0 -2.073953 -2.295443 -0.824692 + 13 1 0 -0.294089 -1.179355 -1.299700 + 14 6 0 -3.312603 -2.280666 -0.179217 + 15 1 0 -4.691084 -1.115757 1.001454 + 16 1 0 -1.749099 -3.181992 -1.360024 + 17 1 0 -3.950418 -3.158558 -0.205689 + 18 6 0 1.635983 0.227165 0.085718 + 19 6 0 1.456122 -0.852786 0.964863 + 20 6 0 2.818964 0.303330 -0.664902 + 21 6 0 2.439129 -1.833428 1.086445 + 22 1 0 0.546155 -0.916075 1.551723 + 23 6 0 3.805205 -0.674950 -0.534647 + 24 1 0 2.953553 1.125464 -1.361542 + 25 6 0 3.617155 -1.747223 0.339508 + 26 1 0 2.288288 -2.662659 1.770430 + 27 1 0 4.714955 -0.603812 -1.122491 + 28 1 0 4.381473 -2.511622 0.436887 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.323199 0.000000 + 3 C 2.284723 1.437649 0.000000 + 4 O 1.398950 2.171843 2.234380 0.000000 + 5 C 2.230537 2.191011 1.364818 1.345796 0.000000 + 6 H 3.227567 3.264855 2.243547 2.063288 1.080131 + 7 C 2.412930 1.472827 2.628686 3.577269 3.639576 + 8 C 2.911187 2.489302 3.799126 4.243650 4.614906 + 9 C 3.610536 2.498123 3.178999 4.616692 4.397929 + 10 C 4.270834 3.769513 5.002122 5.619563 5.938784 + 11 H 2.653744 2.683428 4.012244 3.942972 4.550093 + 12 C 4.774597 3.775548 4.550063 5.906284 5.772426 + 13 H 3.897876 2.709852 2.919764 4.637548 4.165989 + 14 C 5.043441 4.273971 5.309303 6.329415 6.428320 + 15 H 4.945316 4.637224 5.917162 6.305327 6.756338 + 16 H 5.705123 4.645475 5.228108 6.754413 6.494444 + 17 H 6.104062 5.359415 6.375651 7.405959 7.511322 + 18 C 3.713458 2.635656 1.470137 3.657198 2.538769 + 19 C 4.440246 3.225184 2.498719 4.650497 3.681990 + 20 C 4.715548 3.783232 2.491512 4.386164 3.122246 + 21 C 5.817654 4.588973 3.776464 5.958100 4.879252 + 22 H 4.174885 2.989067 2.707364 4.619121 3.902322 + 23 C 6.032698 4.999845 3.774086 5.755553 4.473159 + 24 H 4.676373 3.978898 2.694214 4.135962 2.914290 + 25 C 6.499746 5.330011 4.278316 6.427201 5.203975 + 26 H 6.521573 5.278327 4.645513 6.782110 5.784301 + 27 H 6.858759 5.903205 4.640990 6.462679 5.167035 + 28 H 7.580754 6.397289 5.363637 7.505547 6.267910 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.698807 0.000000 + 8 C 5.681145 1.403012 0.000000 + 9 C 5.375990 1.402620 2.423486 0.000000 + 10 C 7.005508 2.424027 1.393881 2.793659 0.000000 + 11 H 5.577040 2.149765 1.084490 3.401245 2.160492 + 12 C 6.761178 2.423751 2.792990 1.394467 2.417570 + 13 H 5.026773 2.156493 3.405634 1.084145 3.877767 + 14 C 7.472927 2.801309 2.419519 2.420026 1.397203 + 15 H 7.816854 3.405742 2.149541 3.879052 1.085395 + 16 H 7.424041 3.405100 3.878370 2.149418 3.402598 + 17 H 8.552447 3.886757 3.402799 3.403220 2.156664 + 18 C 3.010164 3.313677 4.573820 3.325201 5.549982 + 19 C 4.207609 3.401780 4.467222 3.242444 5.213452 + 20 C 3.199447 4.528280 5.861634 4.330572 6.803843 + 21 C 5.231282 4.641699 5.678578 4.193321 6.235501 + 22 H 4.584360 2.904038 3.714102 2.963618 4.408062 + 23 C 4.460932 5.524392 6.832721 5.087175 7.618539 + 24 H 2.796886 4.919224 6.266238 4.824506 7.295004 + 25 C 5.339403 5.574075 6.757804 5.031221 7.373533 + 26 H 6.181819 5.111508 5.965804 4.617055 6.337554 + 27 H 4.993868 6.485225 7.826155 6.002270 8.614496 + 28 H 6.345047 6.561296 7.710127 5.919119 8.227103 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.877409 0.000000 + 13 H 4.294522 2.153881 0.000000 + 14 C 3.407231 1.396821 3.402909 0.000000 + 15 H 2.487346 3.402329 4.963156 2.156666 0.000000 + 16 H 4.962772 1.085394 2.476136 2.156673 4.301300 + 17 H 4.305413 2.156212 4.299168 1.085451 2.485723 + 18 C 4.999798 4.577775 2.760952 5.554089 6.532518 + 19 C 4.993569 4.212505 2.880647 5.107690 6.152937 + 20 C 6.310916 5.542544 3.506055 6.671509 7.822491 + 21 C 6.282625 4.922785 3.686730 5.906296 7.166743 + 22 H 4.207482 3.796706 2.984282 4.443903 5.269852 + 23 C 7.374900 6.105295 4.200469 7.305329 8.645278 + 24 H 6.638946 6.104641 3.982863 7.229407 8.309471 + 25 C 7.366061 5.834777 4.278704 6.969590 8.358455 + 26 H 6.594757 5.089072 4.277214 5.942812 7.189983 + 27 H 8.367192 7.002826 5.045114 8.254895 9.656438 + 28 H 8.353644 6.581098 5.162514 7.722158 9.196655 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485727 0.000000 + 18 C 5.017101 6.538800 0.000000 + 19 C 4.593881 5.993117 1.404115 0.000000 + 20 C 5.787734 7.617091 1.403095 2.418693 0.000000 + 21 C 5.034391 6.652209 2.427456 1.393823 2.788768 + 22 H 4.345209 5.323194 2.154969 1.084644 3.400887 + 23 C 6.149537 8.150227 2.429853 2.792551 1.395230 + 24 H 6.377235 8.206928 2.153485 3.401167 1.085968 + 25 C 5.808930 7.717336 2.808498 2.420981 2.418826 + 26 H 5.135167 6.562957 3.408055 2.148738 3.874216 + 27 H 6.963292 9.080525 3.410332 3.878018 2.151064 + 28 H 6.423566 8.381637 3.893840 3.404140 3.402841 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.154384 0.000000 + 23 C 2.415818 3.877175 0.000000 + 24 H 3.874573 4.295412 2.156514 0.000000 + 25 C 1.397531 3.404603 1.396166 3.403861 0.000000 + 26 H 1.085455 2.476574 3.400795 4.960011 2.156722 + 27 H 3.401579 4.962643 1.085480 2.479934 2.156385 + 28 H 2.157446 4.300965 2.156230 4.301359 1.085343 + 26 27 28 + 26 H 0.000000 + 27 H 4.300763 0.000000 + 28 H 2.486478 2.486485 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.234574 2.502483 -0.037540 + 2 6 0 -0.734997 1.277233 -0.031275 + 3 6 0 0.701709 1.291047 0.018924 + 4 8 0 -0.133342 3.363519 0.016924 + 5 6 0 0.991099 2.624581 0.044730 + 6 1 0 1.918859 3.173326 0.114172 + 7 6 0 -1.652343 0.126648 -0.093335 + 8 6 0 -2.892406 0.185332 0.560303 + 9 6 0 -1.311109 -1.020286 -0.825074 + 10 6 0 -3.775636 -0.890303 0.484027 + 11 1 0 -3.150449 1.077398 1.120438 + 12 6 0 -2.197219 -2.094722 -0.895327 + 13 1 0 -0.358676 -1.065020 -1.341058 + 14 6 0 -3.429547 -2.033725 -0.240533 + 15 1 0 -4.732540 -0.837749 0.993590 + 16 1 0 -1.926691 -2.977327 -1.466206 + 17 1 0 -4.116900 -2.872019 -0.295422 + 18 6 0 1.656336 0.174803 0.082114 + 19 6 0 1.419340 -0.925857 0.921114 + 20 6 0 2.837761 0.211733 -0.673892 + 21 6 0 2.344981 -1.965082 0.998194 + 22 1 0 0.510349 -0.959315 1.511933 + 23 6 0 3.766814 -0.825651 -0.588081 + 24 1 0 3.015706 1.050810 -1.339934 + 25 6 0 3.522057 -1.917993 0.246284 + 26 1 0 2.150338 -2.809826 1.651442 + 27 1 0 4.676033 -0.784312 -1.179585 + 28 1 0 4.241677 -2.728045 0.308987 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6773466 0.3909830 0.2668540 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1074.0348423805 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1074.0181957153 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB2PLYPD) = -706.662545530 A.U. after 9 cycles + Convg = 0.5137D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1852778561D+00 E2= -0.1039434806D+00 + alpha-beta T2 = 0.9342697101D+00 E2= -0.5444068884D+00 + beta-beta T2 = 0.1852778561D+00 E2= -0.1039434806D+00 + E2(B2PLYPD) = -0.7522938496D+00 E(B2PLYPD) = -0.70741483937933D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.91D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.05D-04 Max=1.42D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=1.71D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=8.18D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.85D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-05 Max=1.08D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.04D-05 Max=5.15D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.59D-06 Max=1.88D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=1.06D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.26D-06 Max=6.40D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=9.09D-07 Max=3.96D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=5.07D-07 Max=1.47D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.79D-07 Max=3.50D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=1.05D-07 Max=2.73D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.76D-08 Max=1.27D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=1.47D-08 Max=3.16D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=6.12D-09 Max=1.25D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=2.34D-09 Max=6.20D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=1.23D-09 Max=3.08D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=5.20D-10 Max=1.17D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.77D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=8.89D-11 Max=1.60D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.78D-11 Max=5.21D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000163923 0.000003087 -0.000021763 + 2 6 -0.000200284 -0.000000516 0.000001963 + 3 6 0.000263435 -0.000097526 -0.000065344 + 4 8 0.000008370 0.000178254 -0.000015325 + 5 6 -0.000119197 0.000037373 0.000099193 + 6 1 -0.000064761 0.000005145 -0.000055532 + 7 6 -0.000069978 -0.000057076 0.000070479 + 8 6 0.000085214 0.000011649 -0.000019365 + 9 6 0.000003641 -0.000060980 -0.000053026 + 10 6 -0.000028165 -0.000044014 -0.000014107 + 11 1 -0.000006075 0.000005844 -0.000005731 + 12 6 0.000047452 0.000031297 -0.000012443 + 13 1 -0.000017894 0.000005355 0.000002912 + 14 6 -0.000020123 0.000038772 0.000027772 + 15 1 0.000005073 -0.000003540 -0.000001411 + 16 1 -0.000010852 -0.000003042 0.000002880 + 17 1 0.000003645 0.000002082 0.000001746 + 18 6 -0.000043945 -0.000065139 0.000048569 + 19 6 0.000002728 -0.000005799 -0.000002999 + 20 6 0.000017035 -0.000017676 0.000008749 + 21 6 0.000005998 0.000013135 -0.000009264 + 22 1 0.000025052 -0.000004034 0.000000562 + 23 6 -0.000015589 0.000022717 -0.000005137 + 24 1 0.000008038 -0.000008378 0.000008705 + 25 6 -0.000020898 -0.000002427 0.000005824 + 26 1 -0.000002246 0.000005998 -0.000002418 + 27 1 -0.000006635 -0.000004827 0.000003782 + 28 1 -0.000012963 0.000014265 0.000000731 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000263435 RMS 0.000056140 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000399031 RMS 0.000047034 + Search for a local minimum. + Step number 20 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 14 13 15 16 17 + 18 19 20 + DE= -1.36D-06 DEPred=-1.75D-06 R= 7.73D-01 + SS= 1.41D+00 RLast= 1.69D-02 DXNew= 1.0235D+00 5.0623D-02 + Trust test= 7.73D-01 RLast= 1.69D-02 DXMaxT set to 6.09D-01 + Eigenvalues --- 0.00196 0.00491 0.00802 0.01529 0.01856 + Eigenvalues --- 0.02004 0.02038 0.02061 0.02086 0.02094 + Eigenvalues --- 0.02107 0.02123 0.02128 0.02132 0.02135 + Eigenvalues --- 0.02141 0.02142 0.02146 0.02155 0.02156 + Eigenvalues --- 0.02160 0.02317 0.02489 0.05985 0.15801 + Eigenvalues --- 0.15973 0.15998 0.15998 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16011 0.16081 + Eigenvalues --- 0.19819 0.21965 0.21995 0.21998 0.22021 + Eigenvalues --- 0.23417 0.23471 0.24568 0.24952 0.25372 + Eigenvalues --- 0.30325 0.34262 0.35324 0.35351 0.35358 + Eigenvalues --- 0.35358 0.35385 0.35388 0.35405 0.35436 + Eigenvalues --- 0.35454 0.36049 0.38877 0.40356 0.41330 + Eigenvalues --- 0.41555 0.41743 0.41975 0.42549 0.45110 + Eigenvalues --- 0.45314 0.45552 0.45656 0.46101 0.46249 + Eigenvalues --- 0.46843 0.46985 0.53896 0.65217 0.81129 + Eigenvalues --- 0.89451 1.07375 3.472691000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 + RFO step: Lambda=-3.29701682D-07. + DIIS coeffs: 0.99153 0.02539 -0.05958 0.04323 -0.00058 + Iteration 1 RMS(Cart)= 0.00194049 RMS(Int)= 0.00000118 + Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000041 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.50048 0.00011 0.00005 -0.00014 -0.00010 2.50039 + R2 2.64363 0.00010 0.00005 -0.00021 -0.00017 2.64347 + R3 2.71676 0.00004 -0.00001 0.00045 0.00044 2.71720 + R4 2.78324 0.00007 0.00001 0.00011 0.00012 2.78336 + R5 2.57913 0.00004 0.00002 0.00009 0.00012 2.57925 + R6 2.77816 0.00001 -0.00001 0.00001 0.00000 2.77816 + R7 3.89905 -0.00003 -0.00001 -0.00025 -0.00026 3.89879 + R8 2.04115 -0.00003 0.00003 -0.00005 -0.00002 2.04113 + R9 2.65131 -0.00006 0.00000 -0.00017 -0.00017 2.65114 + R10 2.65057 0.00004 0.00001 0.00006 0.00007 2.65064 + R11 2.63405 0.00003 0.00000 0.00008 0.00008 2.63413 + R12 2.04939 0.00000 0.00000 0.00002 0.00002 2.04941 + R13 2.63516 -0.00004 0.00000 -0.00009 -0.00009 2.63507 + R14 2.04874 -0.00002 0.00000 -0.00001 -0.00002 2.04872 + R15 2.64033 -0.00004 0.00000 -0.00009 -0.00009 2.64024 + R16 2.05110 -0.00001 0.00000 -0.00001 -0.00001 2.05109 + R17 2.63961 0.00002 0.00000 0.00006 0.00006 2.63967 + R18 2.05110 0.00000 0.00000 -0.00001 -0.00001 2.05109 + R19 2.05120 0.00000 0.00000 -0.00001 -0.00001 2.05120 + R20 2.65339 -0.00001 0.00000 -0.00003 -0.00003 2.65337 + R21 2.65147 -0.00001 0.00000 0.00001 0.00001 2.65148 + R22 2.63394 -0.00003 0.00000 -0.00002 -0.00003 2.63392 + R23 2.04968 -0.00002 0.00000 -0.00006 -0.00006 2.04962 + R24 2.63660 -0.00004 0.00000 -0.00009 -0.00009 2.63652 + R25 2.05218 -0.00001 0.00000 -0.00002 -0.00002 2.05216 + R26 2.64095 -0.00003 0.00000 -0.00007 -0.00007 2.64088 + R27 2.05121 -0.00001 0.00000 -0.00001 -0.00001 2.05120 + R28 2.63837 -0.00001 0.00000 -0.00002 -0.00002 2.63835 + R29 2.05126 -0.00001 0.00000 -0.00002 -0.00002 2.05124 + R30 2.05100 -0.00002 0.00000 -0.00004 -0.00004 2.05096 + A1 1.84683 0.00040 0.00000 0.00027 0.00027 1.84710 + A2 1.94827 -0.00004 0.00000 -0.00008 -0.00008 1.94819 + A3 2.08062 0.00007 -0.00001 0.00036 0.00035 2.08097 + A4 2.25417 -0.00003 0.00001 -0.00028 -0.00027 2.25391 + A5 1.79460 -0.00021 -0.00003 -0.00025 -0.00028 1.79433 + A6 2.26937 0.00002 0.00002 -0.00029 -0.00027 2.26909 + A7 2.21853 0.00018 -0.00001 0.00054 0.00054 2.21906 + A8 2.09232 0.00000 -0.00001 0.00004 0.00003 2.09235 + A9 2.10512 0.00000 0.00001 -0.00015 -0.00014 2.10498 + A10 2.08550 0.00001 -0.00001 0.00012 0.00011 2.08561 + A11 2.09703 0.00000 0.00001 -0.00003 -0.00002 2.09701 + A12 2.07754 0.00000 0.00000 0.00002 0.00002 2.07756 + A13 2.10861 0.00000 0.00000 0.00001 0.00000 2.10861 + A14 2.09640 -0.00001 0.00000 -0.00007 -0.00007 2.09632 + A15 2.08951 0.00000 0.00001 -0.00005 -0.00004 2.08947 + A16 2.09726 0.00001 -0.00001 0.00013 0.00012 2.09737 + A17 2.09779 -0.00001 0.00000 -0.00007 -0.00007 2.09773 + A18 2.08930 0.00001 0.00000 0.00007 0.00007 2.08937 + A19 2.09608 0.00000 0.00000 0.00000 0.00000 2.09608 + A20 2.09827 0.00000 0.00000 -0.00003 -0.00003 2.09824 + A21 2.08824 0.00001 0.00000 0.00009 0.00009 2.08833 + A22 2.09666 -0.00001 0.00000 -0.00006 -0.00006 2.09660 + A23 2.09135 0.00001 0.00000 0.00009 0.00008 2.09144 + A24 2.09600 0.00000 0.00000 -0.00004 -0.00004 2.09596 + A25 2.09583 -0.00001 0.00000 -0.00004 -0.00004 2.09578 + A26 2.10745 0.00003 -0.00001 0.00015 0.00014 2.10759 + A27 2.09857 -0.00002 0.00001 -0.00013 -0.00012 2.09845 + A28 2.07683 0.00000 0.00001 -0.00002 -0.00001 2.07681 + A29 2.10065 0.00000 0.00000 -0.00002 -0.00002 2.10063 + A30 2.08417 0.00001 0.00000 0.00009 0.00010 2.08426 + A31 2.09836 -0.00001 0.00000 -0.00008 -0.00008 2.09829 + A32 2.10362 0.00000 0.00000 0.00003 0.00003 2.10365 + A33 2.08148 0.00000 0.00000 0.00003 0.00003 2.08151 + A34 2.09797 -0.00001 0.00000 -0.00006 -0.00006 2.09792 + A35 2.09956 0.00000 0.00000 0.00002 0.00002 2.09958 + A36 2.08799 0.00000 0.00000 -0.00002 -0.00002 2.08797 + A37 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 + A38 2.09641 -0.00001 0.00000 -0.00003 -0.00003 2.09638 + A39 2.08969 0.00000 0.00000 0.00003 0.00003 2.08973 + A40 2.09704 0.00000 0.00000 -0.00001 -0.00001 2.09703 + A41 2.08926 0.00001 0.00000 0.00002 0.00002 2.08928 + A42 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 + A43 2.09697 -0.00001 0.00000 -0.00002 -0.00002 2.09695 + A44 3.70395 0.00007 -0.00005 0.00038 0.00033 3.70429 + A45 0.21744 -0.00001 -0.00130 0.00015 -0.00115 0.21629 + D1 -0.00613 0.00001 -0.00001 -0.00010 -0.00012 -0.00624 + D2 -3.13246 0.00002 -0.00009 -0.00001 -0.00010 -3.13256 + D3 0.00269 0.00003 0.00008 0.00017 0.00024 0.00294 + D4 3.10601 0.00000 -0.00049 0.00031 -0.00018 3.10584 + D5 3.12712 0.00002 0.00016 0.00006 0.00023 3.12735 + D6 -0.05275 -0.00001 -0.00040 0.00021 -0.00019 -0.05294 + D7 -0.62584 -0.00003 0.00022 -0.00264 -0.00243 -0.62827 + D8 2.49167 -0.00003 0.00015 -0.00270 -0.00256 2.48912 + D9 2.53404 -0.00002 0.00012 -0.00253 -0.00241 2.53163 + D10 -0.63163 -0.00002 0.00005 -0.00259 -0.00254 -0.63417 + D11 -0.74414 0.00002 0.00044 0.00027 0.00071 -0.74344 + D12 2.42538 0.00002 0.00042 0.00009 0.00052 2.42589 + D13 2.35064 -0.00002 -0.00025 0.00043 0.00018 2.35082 + D14 -0.76302 -0.00002 -0.00027 0.00025 -0.00002 -0.76304 + D15 3.12019 0.00000 -0.00005 0.00011 0.00006 3.12024 + D16 -0.01924 0.00000 -0.00005 0.00024 0.00019 -0.01905 + D17 0.00240 0.00001 0.00001 0.00017 0.00019 0.00259 + D18 -3.13703 0.00001 0.00002 0.00030 0.00032 -3.13670 + D19 -3.12271 0.00000 0.00006 -0.00010 -0.00004 -3.12275 + D20 0.01170 0.00000 -0.00001 0.00001 0.00000 0.01170 + D21 -0.00510 0.00000 -0.00001 -0.00016 -0.00017 -0.00527 + D22 3.12931 -0.00001 -0.00009 -0.00005 -0.00013 3.12918 + D23 0.00295 0.00000 0.00000 -0.00005 -0.00005 0.00290 + D24 3.14016 0.00000 0.00000 -0.00013 -0.00013 3.14003 + D25 -3.14085 0.00000 -0.00001 -0.00018 -0.00019 -3.14103 + D26 -0.00364 0.00000 -0.00001 -0.00025 -0.00026 -0.00391 + D27 0.00247 0.00000 0.00000 0.00001 0.00001 0.00248 + D28 3.13836 0.00000 -0.00002 0.00004 0.00002 3.13838 + D29 -3.13192 0.00000 0.00007 -0.00009 -0.00003 -3.13194 + D30 0.00398 0.00000 0.00005 -0.00007 -0.00002 0.00396 + D31 -0.00561 0.00000 -0.00002 -0.00009 -0.00011 -0.00572 + D32 3.13717 0.00000 0.00000 -0.00007 -0.00007 3.13711 + D33 3.14039 0.00000 -0.00002 -0.00002 -0.00003 3.14036 + D34 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 + D35 0.00290 0.00000 0.00002 0.00011 0.00013 0.00303 + D36 -3.13989 0.00000 0.00000 0.00009 0.00009 -3.13980 + D37 -3.13297 0.00000 0.00004 0.00008 0.00012 -3.13285 + D38 0.00743 0.00000 0.00002 0.00006 0.00008 0.00751 + D39 -3.11535 -0.00001 -0.00002 -0.00026 -0.00028 -3.11563 + D40 0.02284 -0.00001 -0.00001 -0.00041 -0.00042 0.02243 + D41 -0.00134 0.00000 -0.00001 -0.00009 -0.00009 -0.00144 + D42 3.13685 -0.00001 0.00001 -0.00024 -0.00023 3.13662 + D43 3.10801 0.00001 0.00002 0.00030 0.00032 3.10833 + D44 -0.04970 0.00001 0.00001 0.00032 0.00033 -0.04937 + D45 -0.00614 0.00001 0.00001 0.00012 0.00013 -0.00601 + D46 3.11934 0.00000 -0.00001 0.00014 0.00014 3.11947 + D47 0.00619 0.00000 0.00000 -0.00004 -0.00004 0.00615 + D48 3.14049 0.00000 0.00001 -0.00002 -0.00001 3.14048 + D49 -3.13198 0.00000 -0.00001 0.00011 0.00010 -3.13188 + D50 0.00232 0.00000 -0.00001 0.00014 0.00013 0.00245 + D51 0.00881 0.00000 -0.00001 -0.00003 -0.00004 0.00877 + D52 3.14045 0.00000 -0.00001 -0.00008 -0.00009 3.14036 + D53 -3.11652 0.00000 0.00001 -0.00005 -0.00004 -3.11656 + D54 0.01512 0.00000 0.00001 -0.00010 -0.00010 0.01503 + D55 -0.00356 0.00000 0.00000 0.00014 0.00014 -0.00342 + D56 3.14042 0.00000 0.00001 0.00000 0.00001 3.14044 + D57 -3.13782 0.00000 -0.00001 0.00012 0.00011 -3.13771 + D58 0.00616 0.00000 0.00000 -0.00002 -0.00002 0.00614 + D59 -0.00391 0.00000 0.00000 -0.00010 -0.00010 -0.00401 + D60 3.13529 0.00000 0.00000 0.00003 0.00003 3.13532 + D61 -3.13551 0.00000 0.00000 -0.00005 -0.00005 -3.13556 + D62 0.00369 0.00000 0.00000 0.00008 0.00008 0.00377 + Item Value Threshold Converged? + Maximum Force 0.000399 0.000450 YES + RMS Force 0.000047 0.000300 YES + Maximum Displacement 0.008089 0.001800 NO + RMS Displacement 0.001940 0.001200 NO + Predicted change in Energy=-3.371648D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.382368 2.379008 -0.139504 + 2 6 0 -0.813688 1.185629 -0.083190 + 3 6 0 0.619680 1.283912 -0.025758 + 4 8 0 -0.332901 3.303504 -0.112238 + 5 6 0 0.831711 2.632009 -0.049629 + 6 1 0 1.725878 3.235579 0.003519 + 7 6 0 -1.662915 -0.017582 -0.105719 + 8 6 0 -2.907917 -0.006604 0.540845 + 9 6 0 -1.251940 -1.168982 -0.793343 + 10 6 0 -3.727230 -1.133631 0.501466 + 11 1 0 -3.220208 0.889160 1.066411 + 12 6 0 -2.074179 -2.294686 -0.826786 + 13 1 0 -0.295630 -1.177397 -1.303980 + 14 6 0 -3.311625 -2.280981 -0.178909 + 15 1 0 -4.688413 -1.117847 1.005395 + 16 1 0 -1.750106 -3.180613 -1.363610 + 17 1 0 -3.949124 -3.159111 -0.205004 + 18 6 0 1.635801 0.227343 0.085900 + 19 6 0 1.455225 -0.852512 0.964993 + 20 6 0 2.819186 0.303154 -0.664130 + 21 6 0 2.437876 -1.833437 1.087003 + 22 1 0 0.545107 -0.915514 1.551589 + 23 6 0 3.805020 -0.675417 -0.533476 + 24 1 0 2.954430 1.125269 -1.360648 + 25 6 0 3.616192 -1.747651 0.340543 + 26 1 0 2.286488 -2.662589 1.770952 + 27 1 0 4.715045 -0.604602 -1.120919 + 28 1 0 4.380212 -2.512276 0.438256 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.323148 0.000000 + 3 C 2.284813 1.437881 0.000000 + 4 O 1.398863 2.171957 2.234646 0.000000 + 5 C 2.230299 2.191000 1.364879 1.345789 0.000000 + 6 H 3.227284 3.264845 2.243555 2.063150 1.080119 + 7 C 2.413192 1.472892 2.628787 3.577513 3.639594 + 8 C 2.912270 2.489304 3.798738 4.244295 4.614733 + 9 C 3.610090 2.498114 3.179440 4.616456 4.397982 + 10 C 4.271751 3.769551 5.001810 5.620166 5.938661 + 11 H 2.655472 2.683433 4.011659 3.943959 4.549848 + 12 C 4.774346 3.775495 4.550262 5.906129 5.772391 + 13 H 3.896796 2.709724 2.920562 4.636821 4.166037 + 14 C 5.043717 4.273902 5.309150 6.329591 6.428174 + 15 H 4.946587 4.637296 5.916720 6.306182 6.756202 + 16 H 5.704652 4.645473 5.228548 6.754123 6.494528 + 17 H 6.104366 5.359343 6.375465 7.406151 7.511165 + 18 C 3.713464 2.635697 1.470138 3.657570 2.539163 + 19 C 4.440109 3.225007 2.498806 4.650838 3.682406 + 20 C 4.715660 3.783388 2.491431 4.386609 3.122696 + 21 C 5.817497 4.588767 3.776498 5.958486 4.879745 + 22 H 4.174784 2.988917 2.707592 4.619451 3.902686 + 23 C 6.032721 4.999872 3.774008 5.756010 4.473672 + 24 H 4.676630 3.979228 2.694097 4.136398 2.914614 + 25 C 6.499643 5.329870 4.278274 6.427637 5.204516 + 26 H 6.521353 5.278041 4.645566 6.782468 5.784778 + 27 H 6.858830 5.903279 4.640892 6.463164 5.167552 + 28 H 7.580619 6.397108 5.363576 7.505982 6.268457 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.698821 0.000000 + 8 C 5.680892 1.402923 0.000000 + 9 C 5.376109 1.402658 2.423518 0.000000 + 10 C 7.005308 2.423970 1.393921 2.793714 0.000000 + 11 H 5.576665 2.149705 1.084499 3.401281 2.160537 + 12 C 6.761189 2.423691 2.793000 1.394420 2.417617 + 13 H 5.026968 2.156495 3.405610 1.084136 3.877812 + 14 C 7.472761 2.801174 2.419466 2.419995 1.397157 + 15 H 7.816598 3.405700 2.149613 3.879100 1.085388 + 16 H 7.424219 3.405092 3.878377 2.149426 3.402595 + 17 H 8.552262 3.886619 3.402749 3.403169 2.156595 + 18 C 3.010712 3.313342 4.572426 3.325934 5.548607 + 19 C 4.208346 3.400931 4.464579 3.243554 5.210731 + 20 C 3.200030 4.528126 5.860684 4.331044 6.802831 + 21 C 5.232189 4.640733 5.675660 4.194276 6.232263 + 22 H 4.585010 2.903155 3.710943 2.965187 4.404905 + 23 C 4.461736 5.523952 6.831179 5.087631 7.616814 + 24 H 2.797088 4.919434 6.266093 4.824828 7.294839 + 25 C 5.340360 5.573263 6.755395 5.031826 7.370804 + 26 H 6.182757 5.110356 5.962321 4.618111 6.333570 + 27 H 4.994644 6.484875 7.824872 6.002562 8.613014 + 28 H 6.346047 6.560395 7.707512 5.919663 8.224066 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.877428 0.000000 + 13 H 4.294481 2.153901 0.000000 + 14 C 3.407194 1.396855 3.402927 0.000000 + 15 H 2.487454 3.402360 4.963195 2.156618 0.000000 + 16 H 4.962787 1.085389 2.476274 2.156663 4.301260 + 17 H 4.305382 2.156214 4.299181 1.085448 2.485633 + 18 C 4.998022 4.577945 2.763238 5.553273 6.530749 + 19 C 4.990329 4.212722 2.884316 5.106064 6.149498 + 20 C 6.309711 5.542585 3.507636 6.670835 7.821163 + 21 C 6.279083 4.922802 3.690426 5.904202 7.162592 + 22 H 4.203551 3.797294 2.988260 4.442241 5.265833 + 23 C 7.373017 6.105166 4.202498 7.304122 8.643048 + 24 H 6.638714 6.104753 3.983512 7.229280 8.309198 + 25 C 7.363153 5.834572 4.281588 6.967706 8.354947 + 26 H 6.590524 5.089108 4.281161 5.940241 7.184815 + 27 H 8.365643 7.002604 5.046629 8.253791 9.654515 + 28 H 8.350493 6.580793 5.165344 7.720023 9.192717 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485661 0.000000 + 18 C 5.017928 6.537896 0.000000 + 19 C 4.595279 5.991350 1.404101 0.000000 + 20 C 5.788292 7.616304 1.403101 2.418676 0.000000 + 21 C 5.035830 6.649847 2.427415 1.393809 2.788707 + 22 H 4.347075 5.321415 2.154989 1.084610 3.400882 + 23 C 6.150167 8.148827 2.429839 2.792546 1.395185 + 24 H 6.377561 8.206734 2.153499 3.401153 1.085957 + 25 C 5.809877 7.715170 2.808450 2.420948 2.418757 + 26 H 5.136918 6.560016 3.408005 2.148708 3.874147 + 27 H 6.963685 9.079221 3.410321 3.878004 2.151037 + 28 H 6.424499 8.379142 3.893771 3.404088 3.402749 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.154298 0.000000 + 23 C 2.415792 3.877136 0.000000 + 24 H 3.874502 4.295435 2.156429 0.000000 + 25 C 1.397494 3.404504 1.396156 3.403769 0.000000 + 26 H 1.085448 2.476449 3.400762 4.959933 2.156686 + 27 H 3.401537 4.962596 1.085472 2.479857 2.156365 + 28 H 2.157397 4.300836 2.156190 4.301237 1.085323 + 26 27 28 + 26 H 0.000000 + 27 H 4.300711 0.000000 + 28 H 2.486434 2.486435 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.234069 2.503066 -0.037961 + 2 6 0 -0.734840 1.277729 -0.031507 + 3 6 0 0.702096 1.291286 0.018809 + 4 8 0 -0.132921 3.364059 0.016628 + 5 6 0 0.991361 2.624907 0.044781 + 6 1 0 1.919108 3.173659 0.114163 + 7 6 0 -1.652128 0.127011 -0.093506 + 8 6 0 -2.890955 0.184525 0.562387 + 9 6 0 -1.311894 -1.018739 -0.827635 + 10 6 0 -3.774076 -0.891260 0.486230 + 11 1 0 -3.148274 1.075828 1.124083 + 12 6 0 -2.197829 -2.093264 -0.897787 + 13 1 0 -0.360400 -1.062359 -1.345427 + 14 6 0 -3.428948 -2.033514 -0.240535 + 15 1 0 -4.730045 -0.839749 0.997637 + 16 1 0 -1.928240 -2.974996 -1.470447 + 17 1 0 -4.116140 -2.871944 -0.295295 + 18 6 0 1.656198 0.174616 0.082407 + 19 6 0 1.418368 -0.926151 0.921004 + 20 6 0 2.837961 0.211207 -0.673098 + 21 6 0 2.343473 -1.965836 0.998084 + 22 1 0 0.509278 -0.959354 1.511625 + 23 6 0 3.766426 -0.826645 -0.587316 + 24 1 0 3.016653 1.050420 -1.338750 + 25 6 0 3.520770 -1.919140 0.246565 + 26 1 0 2.148193 -2.810658 1.651030 + 27 1 0 4.675869 -0.785609 -1.178484 + 28 1 0 4.239950 -2.729556 0.309268 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6770653 0.3911032 0.2669126 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1074.0386002825 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1074.0219573580 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB2PLYPD) = -706.662553949 A.U. after 8 cycles + Convg = 0.6216D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1852724862D+00 E2= -0.1039418640D+00 + alpha-beta T2 = 0.9342489742D+00 E2= -0.5444021101D+00 + beta-beta T2 = 0.1852724862D+00 E2= -0.1039418640D+00 + E2(B2PLYPD) = -0.7522858382D+00 E(B2PLYPD) = -0.70741483978679D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.91D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.05D-04 Max=1.42D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=1.71D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=8.18D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.85D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-05 Max=1.07D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.04D-05 Max=5.15D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.59D-06 Max=1.89D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=1.06D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.26D-06 Max=6.38D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=9.09D-07 Max=3.96D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=5.06D-07 Max=1.47D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.78D-07 Max=3.49D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-07 Max=2.73D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-08 Max=1.27D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-08 Max=3.16D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=6.10D-09 Max=1.25D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=2.34D-09 Max=6.14D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=1.23D-09 Max=3.07D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=5.18D-10 Max=1.16D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.78D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=8.86D-11 Max=1.59D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.78D-11 Max=5.18D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000012148 -0.000028583 -0.000013817 + 2 6 -0.000017154 -0.000000221 -0.000006189 + 3 6 0.000055120 -0.000023677 -0.000016822 + 4 8 0.000047649 0.000073461 -0.000002378 + 5 6 0.000006705 -0.000002318 0.000065727 + 6 1 -0.000048030 0.000005367 -0.000045843 + 7 6 -0.000022134 -0.000002243 0.000020843 + 8 6 0.000033000 0.000011962 -0.000006052 + 9 6 0.000005923 -0.000027690 -0.000014283 + 10 6 -0.000011170 -0.000024234 -0.000003767 + 11 1 -0.000000874 0.000001425 -0.000001646 + 12 6 0.000023235 0.000014100 -0.000004203 + 13 1 0.000000595 0.000003103 0.000003371 + 14 6 -0.000015420 0.000014092 0.000012154 + 15 1 0.000001090 0.000001738 -0.000001947 + 16 1 -0.000005361 -0.000003202 0.000001345 + 17 1 0.000002303 -0.000000572 -0.000001502 + 18 6 -0.000033155 -0.000016653 0.000015554 + 19 6 -0.000005796 0.000003143 -0.000009647 + 20 6 0.000008371 -0.000005277 0.000000642 + 21 6 -0.000000059 0.000003175 -0.000001590 + 22 1 -0.000001646 -0.000000170 0.000002251 + 23 6 -0.000003311 0.000007946 -0.000004620 + 24 1 0.000001552 -0.000001729 0.000002048 + 25 6 -0.000001216 -0.000005178 0.000006629 + 26 1 -0.000002775 0.000002009 0.000000325 + 27 1 -0.000001092 -0.000001815 0.000001925 + 28 1 -0.000004202 0.000002041 0.000001490 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000073461 RMS 0.000018676 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000082548 RMS 0.000016645 + Search for a local minimum. + Step number 21 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 14 13 15 16 17 + 18 19 20 21 + DE= -4.07D-07 DEPred=-3.37D-07 R= 1.21D+00 + Trust test= 1.21D+00 RLast= 5.43D-03 DXMaxT set to 6.09D-01 + Eigenvalues --- 0.00193 0.00432 0.00780 0.01483 0.01853 + Eigenvalues --- 0.02007 0.02036 0.02054 0.02087 0.02096 + Eigenvalues --- 0.02109 0.02124 0.02128 0.02132 0.02135 + Eigenvalues --- 0.02141 0.02142 0.02146 0.02155 0.02157 + Eigenvalues --- 0.02160 0.02293 0.02528 0.06005 0.14826 + Eigenvalues --- 0.15915 0.15986 0.15998 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16002 0.16012 0.16029 + Eigenvalues --- 0.18738 0.21966 0.21983 0.21996 0.22021 + Eigenvalues --- 0.23429 0.23491 0.24701 0.25138 0.25385 + Eigenvalues --- 0.29959 0.34515 0.35324 0.35351 0.35357 + Eigenvalues --- 0.35358 0.35384 0.35389 0.35407 0.35448 + Eigenvalues --- 0.35499 0.36270 0.38778 0.40548 0.41412 + Eigenvalues --- 0.41545 0.41823 0.41991 0.43891 0.44874 + Eigenvalues --- 0.45393 0.45553 0.45660 0.45922 0.46230 + Eigenvalues --- 0.46833 0.47106 0.54232 0.67527 0.78995 + Eigenvalues --- 0.89816 1.11582 3.392371000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 + RFO step: Lambda=-5.44472918D-08. + DIIS coeffs: 1.30596 -0.26838 -0.02754 -0.02994 0.01990 + Iteration 1 RMS(Cart)= 0.00126951 RMS(Int)= 0.00000059 + Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000011 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.50039 0.00003 0.00000 -0.00002 -0.00002 2.50037 + R2 2.64347 0.00008 -0.00003 0.00010 0.00007 2.64354 + R3 2.71720 -0.00004 0.00012 -0.00012 0.00000 2.71720 + R4 2.78336 0.00001 0.00005 0.00001 0.00006 2.78342 + R5 2.57925 0.00002 0.00007 0.00005 0.00012 2.57937 + R6 2.77816 -0.00002 -0.00001 -0.00006 -0.00007 2.77809 + R7 3.89879 -0.00001 -0.00005 -0.00019 -0.00024 3.89855 + R8 2.04113 -0.00003 0.00003 -0.00008 -0.00005 2.04108 + R9 2.65114 -0.00002 -0.00006 -0.00005 -0.00010 2.65104 + R10 2.65064 0.00002 0.00003 0.00004 0.00007 2.65071 + R11 2.63413 0.00002 0.00003 0.00005 0.00007 2.63420 + R12 2.04941 0.00000 0.00001 0.00000 0.00001 2.04941 + R13 2.63507 -0.00001 -0.00003 -0.00003 -0.00006 2.63501 + R14 2.04872 0.00000 -0.00001 0.00000 -0.00001 2.04871 + R15 2.64024 -0.00001 -0.00003 -0.00002 -0.00005 2.64019 + R16 2.05109 0.00000 0.00000 0.00000 -0.00001 2.05108 + R17 2.63967 0.00001 0.00002 0.00003 0.00006 2.63973 + R18 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 + R19 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 + R20 2.65337 -0.00001 -0.00001 -0.00002 -0.00003 2.65333 + R21 2.65148 0.00000 0.00001 0.00001 0.00001 2.65149 + R22 2.63392 -0.00001 -0.00001 0.00000 0.00000 2.63391 + R23 2.04962 0.00000 -0.00002 0.00001 -0.00001 2.04961 + R24 2.63652 -0.00001 -0.00003 0.00000 -0.00003 2.63649 + R25 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216 + R26 2.64088 0.00000 -0.00002 0.00000 -0.00002 2.64086 + R27 2.05120 0.00000 0.00000 0.00000 0.00000 2.05119 + R28 2.63835 0.00000 -0.00001 0.00002 0.00001 2.63837 + R29 2.05124 0.00000 0.00000 0.00000 -0.00001 2.05124 + R30 2.05096 0.00000 -0.00001 0.00000 -0.00001 2.05095 + A1 1.84710 0.00008 0.00007 -0.00007 0.00000 1.84710 + A2 1.94819 0.00001 -0.00001 0.00008 0.00006 1.94825 + A3 2.08097 0.00003 0.00009 0.00007 0.00015 2.08112 + A4 2.25391 -0.00005 -0.00007 -0.00015 -0.00022 2.25369 + A5 1.79433 0.00000 -0.00011 0.00002 -0.00010 1.79423 + A6 2.26909 -0.00006 -0.00003 -0.00022 -0.00026 2.26884 + A7 2.21906 0.00007 0.00014 0.00020 0.00035 2.21941 + A8 2.09235 0.00001 0.00001 0.00003 0.00004 2.09239 + A9 2.10498 -0.00002 -0.00004 -0.00005 -0.00010 2.10488 + A10 2.08561 0.00001 0.00003 0.00002 0.00006 2.08567 + A11 2.09701 0.00000 0.00000 -0.00001 -0.00001 2.09700 + A12 2.07756 0.00000 0.00000 0.00001 0.00001 2.07757 + A13 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 + A14 2.09632 0.00000 -0.00003 -0.00002 -0.00004 2.09628 + A15 2.08947 0.00000 -0.00001 -0.00002 -0.00004 2.08943 + A16 2.09737 0.00001 0.00004 0.00004 0.00008 2.09745 + A17 2.09773 0.00000 -0.00002 -0.00001 -0.00004 2.09769 + A18 2.08937 0.00000 0.00002 0.00000 0.00003 2.08939 + A19 2.09608 0.00000 0.00000 0.00001 0.00001 2.09609 + A20 2.09824 0.00000 -0.00001 0.00000 -0.00001 2.09823 + A21 2.08833 0.00001 0.00003 0.00004 0.00007 2.08840 + A22 2.09660 -0.00001 -0.00002 -0.00004 -0.00006 2.09654 + A23 2.09144 0.00000 0.00003 0.00001 0.00004 2.09148 + A24 2.09596 0.00000 -0.00001 0.00002 0.00001 2.09597 + A25 2.09578 -0.00001 -0.00001 -0.00003 -0.00005 2.09574 + A26 2.10759 -0.00001 0.00005 -0.00005 0.00000 2.10759 + A27 2.09845 0.00001 -0.00004 0.00003 -0.00001 2.09844 + A28 2.07681 0.00001 0.00000 0.00002 0.00002 2.07683 + A29 2.10063 0.00000 -0.00001 -0.00001 -0.00003 2.10060 + A30 2.08426 0.00000 0.00004 0.00001 0.00004 2.08431 + A31 2.09829 0.00000 -0.00003 0.00001 -0.00002 2.09827 + A32 2.10365 0.00000 0.00001 -0.00001 0.00000 2.10365 + A33 2.08151 0.00000 0.00001 0.00000 0.00001 2.08152 + A34 2.09792 0.00000 -0.00002 0.00001 -0.00001 2.09790 + A35 2.09958 0.00000 0.00001 0.00001 0.00002 2.09959 + A36 2.08797 0.00000 -0.00001 -0.00001 -0.00002 2.08795 + A37 2.09561 0.00000 0.00000 0.00000 0.00001 2.09562 + A38 2.09638 0.00000 -0.00001 -0.00001 -0.00002 2.09636 + A39 2.08973 0.00000 0.00001 0.00001 0.00002 2.08974 + A40 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 + A41 2.08928 0.00000 0.00001 0.00000 0.00001 2.08929 + A42 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 + A43 2.09695 0.00000 -0.00001 0.00000 0.00000 2.09695 + A44 3.70429 0.00007 0.00005 0.00023 0.00029 3.70457 + A45 0.21629 -0.00001 -0.00128 -0.00442 -0.00571 0.21059 + D1 -0.00624 0.00000 0.00002 -0.00002 0.00000 -0.00625 + D2 -3.13256 0.00000 -0.00003 0.00014 0.00011 -3.13246 + D3 0.00294 0.00001 0.00004 0.00002 0.00006 0.00300 + D4 3.10584 0.00001 -0.00015 0.00008 -0.00006 3.10577 + D5 3.12735 0.00001 0.00010 -0.00016 -0.00006 3.12729 + D6 -0.05294 0.00000 -0.00009 -0.00010 -0.00019 -0.05312 + D7 -0.62827 -0.00001 -0.00075 -0.00057 -0.00132 -0.62959 + D8 2.48912 0.00000 -0.00082 -0.00043 -0.00125 2.48787 + D9 2.53163 0.00000 -0.00081 -0.00038 -0.00119 2.53044 + D10 -0.63417 0.00000 -0.00089 -0.00023 -0.00112 -0.63529 + D11 -0.74344 0.00002 0.00049 0.00039 0.00088 -0.74255 + D12 2.42589 0.00001 0.00044 0.00023 0.00066 2.42656 + D13 2.35082 0.00000 0.00026 0.00045 0.00071 2.35153 + D14 -0.76304 0.00000 0.00020 0.00029 0.00050 -0.76254 + D15 3.12024 0.00000 -0.00001 0.00010 0.00010 3.12034 + D16 -0.01905 0.00000 0.00005 0.00009 0.00013 -0.01892 + D17 0.00259 0.00000 0.00007 -0.00004 0.00003 0.00262 + D18 -3.13670 0.00000 0.00012 -0.00006 0.00007 -3.13664 + D19 -3.12275 0.00000 0.00002 -0.00009 -0.00008 -3.12282 + D20 0.01170 0.00000 -0.00001 -0.00005 -0.00005 0.01165 + D21 -0.00527 0.00000 -0.00006 0.00005 -0.00001 -0.00528 + D22 3.12918 0.00000 -0.00008 0.00010 0.00001 3.12920 + D23 0.00290 0.00000 -0.00002 -0.00001 -0.00003 0.00287 + D24 3.14003 0.00000 -0.00004 0.00002 -0.00002 3.14000 + D25 -3.14103 0.00000 -0.00007 0.00000 -0.00007 -3.14110 + D26 -0.00391 0.00000 -0.00010 0.00004 -0.00006 -0.00397 + D27 0.00248 0.00000 0.00000 -0.00002 -0.00002 0.00246 + D28 3.13838 0.00000 -0.00001 -0.00002 -0.00003 3.13835 + D29 -3.13194 0.00000 0.00002 -0.00006 -0.00004 -3.13198 + D30 0.00396 0.00000 0.00001 -0.00006 -0.00005 0.00391 + D31 -0.00572 0.00000 -0.00004 0.00005 0.00001 -0.00571 + D32 3.13711 0.00000 -0.00002 0.00002 0.00000 3.13711 + D33 3.14036 0.00000 -0.00002 0.00002 0.00000 3.14036 + D34 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 + D35 0.00303 0.00000 0.00005 -0.00004 0.00002 0.00304 + D36 -3.13980 0.00000 0.00003 0.00000 0.00002 -3.13977 + D37 -3.13285 0.00000 0.00006 -0.00003 0.00003 -3.13282 + D38 0.00751 0.00000 0.00004 0.00000 0.00004 0.00755 + D39 -3.11563 0.00000 -0.00008 -0.00017 -0.00025 -3.11589 + D40 0.02243 0.00000 -0.00013 -0.00012 -0.00026 0.02217 + D41 -0.00144 0.00000 -0.00002 -0.00002 -0.00004 -0.00147 + D42 3.13662 0.00000 -0.00008 0.00004 -0.00004 3.13658 + D43 3.10833 0.00000 0.00009 0.00016 0.00026 3.10859 + D44 -0.04937 0.00000 0.00009 0.00017 0.00026 -0.04911 + D45 -0.00601 0.00000 0.00004 0.00001 0.00004 -0.00597 + D46 3.11947 0.00000 0.00003 0.00001 0.00004 3.11952 + D47 0.00615 0.00000 -0.00002 0.00001 -0.00001 0.00614 + D48 3.14048 0.00000 -0.00001 0.00005 0.00004 3.14052 + D49 -3.13188 0.00000 0.00004 -0.00004 0.00000 -3.13188 + D50 0.00245 0.00000 0.00005 0.00000 0.00005 0.00249 + D51 0.00877 0.00000 -0.00001 0.00001 0.00000 0.00877 + D52 3.14036 0.00000 -0.00003 -0.00001 -0.00004 3.14032 + D53 -3.11656 0.00000 -0.00001 0.00000 0.00000 -3.11656 + D54 0.01503 0.00000 -0.00003 -0.00002 -0.00004 0.01498 + D55 -0.00342 0.00000 0.00005 0.00000 0.00005 -0.00337 + D56 3.14044 0.00000 0.00001 0.00003 0.00004 3.14048 + D57 -3.13771 0.00000 0.00003 -0.00004 0.00000 -3.13771 + D58 0.00614 0.00000 0.00000 -0.00001 -0.00001 0.00613 + D59 -0.00401 0.00000 -0.00003 -0.00001 -0.00005 -0.00406 + D60 3.13532 0.00000 0.00001 -0.00004 -0.00004 3.13528 + D61 -3.13556 0.00000 -0.00001 0.00001 -0.00001 -3.13557 + D62 0.00377 0.00000 0.00003 -0.00002 0.00000 0.00377 + Item Value Threshold Converged? + Maximum Force 0.000083 0.000450 YES + RMS Force 0.000017 0.000300 YES + Maximum Displacement 0.004208 0.001800 NO + RMS Displacement 0.001271 0.001200 NO + Predicted change in Energy=-9.859776D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.382400 2.379352 -0.140238 + 2 6 0 -0.813644 1.186040 -0.083547 + 3 6 0 0.619722 1.284347 -0.026111 + 4 8 0 -0.332971 3.303958 -0.113226 + 5 6 0 0.831625 2.632523 -0.050311 + 6 1 0 1.725725 3.236229 0.001853 + 7 6 0 -1.662614 -0.017395 -0.105856 + 8 6 0 -2.906959 -0.007095 0.541864 + 9 6 0 -1.251853 -1.168348 -0.794428 + 10 6 0 -3.725954 -1.134413 0.502771 + 11 1 0 -3.219068 0.888354 1.068082 + 12 6 0 -2.073738 -2.294281 -0.827604 + 13 1 0 -0.296003 -1.176145 -1.305929 + 14 6 0 -3.310590 -2.281271 -0.178517 + 15 1 0 -4.686659 -1.119201 1.007621 + 16 1 0 -1.749961 -3.179884 -1.365141 + 17 1 0 -3.947788 -3.159626 -0.204414 + 18 6 0 1.635544 0.227588 0.085966 + 19 6 0 1.454171 -0.852442 0.964653 + 20 6 0 2.819336 0.303251 -0.663449 + 21 6 0 2.436443 -1.833722 1.086837 + 22 1 0 0.543768 -0.915334 1.550811 + 23 6 0 3.804775 -0.675674 -0.532622 + 24 1 0 2.955212 1.125541 -1.359635 + 25 6 0 3.615133 -1.748125 0.340966 + 26 1 0 2.284423 -2.663036 1.770445 + 27 1 0 4.715104 -0.605004 -1.119605 + 28 1 0 4.378827 -2.513053 0.438796 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.323137 0.000000 + 3 C 2.284853 1.437881 0.000000 + 4 O 1.398902 2.171982 2.234735 0.000000 + 5 C 2.230267 2.190965 1.364942 1.345759 0.000000 + 6 H 3.227208 3.264807 2.243629 2.063022 1.080091 + 7 C 2.413317 1.472923 2.628677 3.577623 3.639557 + 8 C 2.912846 2.489313 3.798407 4.244718 4.614680 + 9 C 3.609873 2.498104 3.179437 4.616265 4.397865 + 10 C 4.272265 3.769591 5.001501 5.620580 5.938622 + 11 H 2.656400 2.683454 4.011281 3.944640 4.549840 + 12 C 4.774230 3.775459 4.550132 5.906004 5.772237 + 13 H 3.896236 2.709630 2.920704 4.636295 4.165823 + 14 C 5.043886 4.273875 5.308880 6.329713 6.428045 + 15 H 4.947280 4.637351 5.916361 6.306761 6.756191 + 16 H 5.704436 4.645478 5.228552 6.753914 6.494416 + 17 H 6.104557 5.359317 6.375173 7.406290 7.511027 + 18 C 3.713387 2.635505 1.470101 3.657702 2.539403 + 19 C 4.439753 3.224456 2.498757 4.650953 3.682757 + 20 C 4.715775 3.783405 2.491396 4.386802 3.122890 + 21 C 5.817153 4.588227 3.776438 5.958654 4.880153 + 22 H 4.174294 2.988222 2.707591 4.619537 3.903043 + 23 C 6.032738 4.999744 3.773963 5.756240 4.473970 + 24 H 4.676948 3.979489 2.694071 4.136566 2.914608 + 25 C 6.499459 5.329503 4.278215 6.427858 5.204911 + 26 H 6.520888 5.277376 4.645501 6.782624 5.785216 + 27 H 6.858943 5.903246 4.640855 6.463424 5.167822 + 28 H 7.580412 6.396709 5.363512 7.506223 6.268877 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.698778 0.000000 + 8 C 5.680892 1.402870 0.000000 + 9 C 5.375904 1.402694 2.423543 0.000000 + 10 C 7.005301 2.423949 1.393960 2.793753 0.000000 + 11 H 5.576768 2.149665 1.084503 3.401309 2.160577 + 12 C 6.760952 2.423665 2.793012 1.394389 2.417646 + 13 H 5.026602 2.156502 3.405599 1.084132 3.877848 + 14 C 7.472604 2.801114 2.419451 2.419988 1.397128 + 15 H 7.816650 3.405681 2.149661 3.879135 1.085384 + 16 H 7.423987 3.405109 3.878389 2.149442 3.402587 + 17 H 8.552091 3.886560 3.402749 3.403141 2.156574 + 18 C 3.011167 3.312802 4.571351 3.325777 5.547471 + 19 C 4.209270 3.399653 4.462378 3.242951 5.208314 + 20 C 3.200152 4.527869 5.859996 4.330975 6.802042 + 21 C 5.233232 4.639377 5.673227 4.193495 6.229390 + 22 H 4.586041 2.901545 3.708152 2.964526 4.401921 + 23 C 4.462185 5.523386 6.829999 5.087313 7.615403 + 24 H 2.796478 4.919611 6.266068 4.825016 7.294788 + 25 C 5.341222 5.572225 6.753461 5.031184 7.368473 + 26 H 6.183962 5.108720 5.959352 4.617132 6.329954 + 27 H 4.994910 6.484462 7.823926 6.002305 8.611843 + 28 H 6.346977 6.559265 7.705395 5.918921 8.221448 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.877444 0.000000 + 13 H 4.294460 2.153918 0.000000 + 14 C 3.407184 1.396884 3.402954 0.000000 + 15 H 2.487520 3.402385 4.963227 2.156594 0.000000 + 16 H 4.962802 1.085389 2.476382 2.156651 4.301234 + 17 H 4.305394 2.156212 4.299193 1.085449 2.485618 + 18 C 4.996841 4.577468 2.763823 5.552348 6.529437 + 19 C 4.988008 4.211559 2.885037 5.104051 6.146772 + 20 C 6.308952 5.542229 3.508096 6.670151 7.820219 + 21 C 6.276531 4.921273 3.691071 5.901678 7.159287 + 22 H 4.200625 3.796010 2.989014 4.439869 5.262508 + 23 C 7.371757 6.104410 4.202958 7.302859 8.641384 + 24 H 6.638659 6.104800 3.983848 7.229224 8.309089 + 25 C 7.361116 5.833275 4.282104 6.965612 8.352229 + 26 H 6.587419 5.087181 4.281766 5.937033 7.180621 + 27 H 8.364638 7.001950 5.046991 8.252714 9.653116 + 28 H 8.348267 6.579303 5.165794 7.717637 9.189637 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485587 0.000000 + 18 C 5.017791 6.536906 0.000000 + 19 C 4.594714 5.989238 1.404084 0.000000 + 20 C 5.788185 7.615524 1.403108 2.418682 0.000000 + 21 C 5.034911 6.647086 2.427382 1.393807 2.788685 + 22 H 4.346511 5.318997 2.154998 1.084605 3.400898 + 23 C 6.149735 8.147390 2.429834 2.792565 1.395170 + 24 H 6.377724 8.206619 2.153510 3.401155 1.085955 + 25 C 5.809042 7.712817 2.808423 2.420949 2.418737 + 26 H 5.135687 6.556456 3.407964 2.148690 3.874124 + 27 H 6.963287 9.077960 3.410323 3.878021 2.151032 + 28 H 6.423464 8.376412 3.893739 3.404081 3.402723 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.154280 0.000000 + 23 C 2.415793 3.877150 0.000000 + 24 H 3.874479 4.295454 2.156405 0.000000 + 25 C 1.397485 3.404489 1.396163 3.403748 0.000000 + 26 H 1.085445 2.476404 3.400764 4.959907 2.156679 + 27 H 3.401534 4.962607 1.085469 2.479844 2.156369 + 28 H 2.157384 4.300808 2.156189 4.301210 1.085317 + 26 27 28 + 26 H 0.000000 + 27 H 4.300709 0.000000 + 28 H 2.486425 2.486433 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.233785 2.503532 -0.038133 + 2 6 0 -0.734624 1.278181 -0.031542 + 3 6 0 0.702312 1.291576 0.018829 + 4 8 0 -0.132565 3.364501 0.016424 + 5 6 0 0.991614 2.625255 0.044767 + 6 1 0 1.919362 3.174056 0.113317 + 7 6 0 -1.651804 0.127342 -0.093605 + 8 6 0 -2.890023 0.184109 0.563384 + 9 6 0 -1.311879 -1.017800 -0.828893 + 10 6 0 -3.772972 -0.891870 0.487244 + 11 1 0 -3.147085 1.074976 1.125898 + 12 6 0 -2.197601 -2.092461 -0.899046 + 13 1 0 -0.360803 -1.060751 -1.347499 + 14 6 0 -3.428176 -2.033474 -0.240643 + 15 1 0 -4.728502 -0.840985 0.999525 + 16 1 0 -1.928382 -2.973738 -1.472581 + 17 1 0 -4.115180 -2.872058 -0.295416 + 18 6 0 1.655969 0.174588 0.082635 + 19 6 0 1.417168 -0.926440 0.920588 + 20 6 0 2.838163 0.210999 -0.672218 + 21 6 0 2.341745 -1.966593 0.997641 + 22 1 0 0.507775 -0.959515 1.510739 + 23 6 0 3.766083 -0.827322 -0.586461 + 24 1 0 3.017620 1.050456 -1.337352 + 25 6 0 3.519439 -1.920116 0.246749 + 26 1 0 2.145698 -2.811642 1.650059 + 27 1 0 4.675848 -0.786453 -1.177138 + 28 1 0 4.238175 -2.730922 0.309412 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6768666 0.3912682 0.2669701 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1074.0723647506 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1074.0557194531 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB2PLYPD) = -706.662551676 A.U. after 8 cycles + Convg = 0.3536D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Fully direct method using O(ONN) memory. + JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1852737602D+00 E2= -0.1039423442D+00 + alpha-beta T2 = 0.9342524656D+00 E2= -0.5444035293D+00 + beta-beta T2 = 0.1852737602D+00 E2= -0.1039423442D+00 + E2(B2PLYPD) = -0.7522882178D+00 E(B2PLYPD) = -0.70741483989348D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.91D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.05D-04 Max=1.42D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=1.71D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=8.19D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.85D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-05 Max=1.07D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.04D-05 Max=5.15D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.59D-06 Max=1.89D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=1.07D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.26D-06 Max=6.38D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=9.09D-07 Max=3.96D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=5.06D-07 Max=1.47D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.78D-07 Max=3.49D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-07 Max=2.73D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-08 Max=1.27D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-08 Max=3.16D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=6.10D-09 Max=1.25D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=2.33D-09 Max=6.11D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=1.23D-09 Max=3.06D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=5.17D-10 Max=1.15D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.79D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=8.85D-11 Max=1.59D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.78D-11 Max=5.17D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000038757 -0.000029015 -0.000005599 + 2 6 -0.000007541 -0.000010098 -0.000010330 + 3 6 0.000017940 0.000049941 0.000002544 + 4 8 0.000026247 0.000033258 -0.000000518 + 5 6 0.000038218 -0.000057858 0.000014117 + 6 1 -0.000025978 0.000009115 -0.000010828 + 7 6 0.000003961 0.000009808 0.000001694 + 8 6 -0.000000571 0.000000877 0.000000041 + 9 6 -0.000003026 -0.000001502 0.000001033 + 10 6 0.000000922 -0.000002877 -0.000001400 + 11 1 -0.000000195 0.000000098 -0.000000378 + 12 6 0.000002906 0.000003365 -0.000000386 + 13 1 0.000003638 -0.000000105 0.000001653 + 14 6 -0.000005270 0.000000395 0.000003190 + 15 1 -0.000000818 0.000003604 -0.000001186 + 16 1 -0.000000257 -0.000000734 0.000000804 + 17 1 0.000000844 0.000000500 -0.000001115 + 18 6 -0.000012990 0.000001589 -0.000004185 + 19 6 0.000000458 -0.000002650 -0.000002169 + 20 6 0.000004952 -0.000004506 0.000002754 + 21 6 -0.000001441 -0.000000582 0.000000840 + 22 1 -0.000002233 0.000001529 0.000000839 + 23 6 -0.000002240 0.000000297 0.000000010 + 24 1 0.000000082 -0.000001107 -0.000000979 + 25 6 0.000002563 -0.000002593 0.000003510 + 26 1 -0.000001027 0.000000586 0.000002234 + 27 1 0.000000842 -0.000000694 0.000001586 + 28 1 -0.000001226 -0.000000641 0.000002224 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000057858 RMS 0.000012765 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000059220 RMS 0.000008639 + Search for a local minimum. + Step number 22 out of a maximum of 147 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swaping is turned off. + Update second derivatives using D2CorX and points 14 13 15 16 17 + 18 19 20 21 22 + DE= -1.07D-07 DEPred=-9.86D-08 R= 1.08D+00 + Trust test= 1.08D+00 RLast= 6.43D-03 DXMaxT set to 6.09D-01 + Eigenvalues --- 0.00188 0.00433 0.00747 0.01522 0.01852 + Eigenvalues --- 0.02012 0.02035 0.02058 0.02086 0.02097 + Eigenvalues --- 0.02110 0.02124 0.02128 0.02132 0.02135 + Eigenvalues --- 0.02141 0.02142 0.02147 0.02156 0.02158 + Eigenvalues --- 0.02160 0.02305 0.02510 0.06026 0.13311 + Eigenvalues --- 0.15928 0.15987 0.15998 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16002 0.16014 0.16036 + Eigenvalues --- 0.18768 0.21978 0.21998 0.22003 0.22021 + Eigenvalues --- 0.23434 0.23573 0.24720 0.25196 0.25431 + Eigenvalues --- 0.29863 0.34403 0.35324 0.35351 0.35358 + Eigenvalues --- 0.35359 0.35384 0.35389 0.35408 0.35445 + Eigenvalues --- 0.35489 0.36180 0.38956 0.40460 0.41471 + Eigenvalues --- 0.41562 0.41840 0.42025 0.43506 0.44845 + Eigenvalues --- 0.45345 0.45550 0.45656 0.45872 0.46227 + Eigenvalues --- 0.46836 0.47075 0.54074 0.65513 0.81683 + Eigenvalues --- 0.90227 1.13603 3.369951000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 + RFO step: Lambda=-1.24766530D-08. + DIIS coeffs: 1.23119 -0.28146 0.02565 0.02261 0.00200 + Iteration 1 RMS(Cart)= 0.00024486 RMS(Int)= 0.00000007 + Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (DIIS) (GDIIS) (Total) + R1 2.50037 0.00001 0.00000 0.00000 -0.00001 2.50036 + R2 2.64354 0.00005 0.00003 0.00003 0.00006 2.64360 + R3 2.71720 -0.00001 -0.00001 0.00005 0.00004 2.71724 + R4 2.78342 -0.00001 0.00000 -0.00001 -0.00001 2.78341 + R5 2.57937 -0.00003 0.00001 -0.00004 -0.00003 2.57933 + R6 2.77809 0.00000 -0.00001 0.00000 -0.00001 2.77807 + R7 3.89855 0.00001 -0.00006 -0.00007 -0.00014 3.89841 + R8 2.04108 -0.00002 -0.00003 -0.00001 -0.00004 2.04104 + R9 2.65104 0.00000 -0.00001 0.00000 -0.00001 2.65103 + R10 2.65071 0.00000 0.00001 0.00000 0.00001 2.65071 + R11 2.63420 0.00000 0.00001 0.00000 0.00001 2.63422 + R12 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 + R13 2.63501 0.00000 -0.00001 0.00000 -0.00001 2.63500 + R14 2.04871 0.00000 0.00000 0.00000 0.00000 2.04872 + R15 2.64019 0.00000 -0.00001 -0.00001 -0.00001 2.64018 + R16 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 + R17 2.63973 0.00000 0.00001 0.00001 0.00001 2.63974 + R18 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 + R19 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 + R20 2.65333 0.00000 -0.00001 0.00001 0.00000 2.65334 + R21 2.65149 0.00000 0.00000 0.00000 0.00001 2.65150 + R22 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 + R23 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 + R24 2.63649 0.00000 0.00000 0.00000 0.00000 2.63649 + R25 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216 + R26 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 + R27 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 + R28 2.63837 0.00000 0.00000 0.00000 0.00000 2.63837 + R29 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 + R30 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 + A1 1.84710 0.00001 0.00000 0.00000 -0.00001 1.84709 + A2 1.94825 0.00001 0.00001 0.00001 0.00002 1.94827 + A3 2.08112 0.00000 0.00003 -0.00002 0.00000 2.08113 + A4 2.25369 -0.00001 -0.00004 0.00002 -0.00002 2.25367 + A5 1.79423 0.00003 0.00000 0.00001 0.00001 1.79424 + A6 2.26884 -0.00004 -0.00007 -0.00005 -0.00013 2.26871 + A7 2.21941 0.00000 0.00007 0.00005 0.00012 2.21953 + A8 2.09239 0.00000 0.00001 0.00000 0.00001 2.09240 + A9 2.10488 0.00000 -0.00001 0.00000 -0.00001 2.10487 + A10 2.08567 0.00000 0.00000 -0.00001 0.00000 2.08566 + A11 2.09700 0.00000 0.00000 0.00001 0.00000 2.09700 + A12 2.07757 0.00000 0.00000 0.00000 0.00001 2.07758 + A13 2.10861 0.00000 0.00000 -0.00001 -0.00001 2.10860 + A14 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 + A15 2.08943 0.00000 0.00000 -0.00001 -0.00001 2.08942 + A16 2.09745 0.00000 0.00001 0.00001 0.00001 2.09747 + A17 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 + A18 2.08939 0.00000 0.00000 -0.00001 -0.00001 2.08938 + A19 2.09609 0.00000 0.00000 0.00001 0.00001 2.09611 + A20 2.09823 0.00000 0.00000 0.00000 0.00001 2.09824 + A21 2.08840 0.00000 0.00001 0.00000 0.00001 2.08841 + A22 2.09654 0.00000 -0.00001 0.00000 -0.00001 2.09652 + A23 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148 + A24 2.09597 0.00000 0.00001 0.00001 0.00002 2.09599 + A25 2.09574 0.00000 -0.00001 -0.00001 -0.00001 2.09572 + A26 2.10759 0.00000 -0.00001 0.00000 -0.00001 2.10758 + A27 2.09844 0.00001 0.00001 0.00001 0.00002 2.09846 + A28 2.07683 0.00000 0.00001 -0.00002 -0.00001 2.07682 + A29 2.10060 0.00000 0.00000 0.00001 0.00001 2.10061 + A30 2.08431 0.00000 0.00000 -0.00001 0.00000 2.08430 + A31 2.09827 0.00000 0.00000 0.00000 0.00000 2.09826 + A32 2.10365 0.00000 0.00000 0.00001 0.00001 2.10366 + A33 2.08152 0.00000 0.00000 0.00000 0.00000 2.08151 + A34 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 + A35 2.09959 0.00000 0.00000 0.00000 0.00000 2.09960 + A36 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 + A37 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 + A38 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 + A39 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 + A40 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 + A41 2.08929 0.00000 0.00000 -0.00001 -0.00001 2.08928 + A42 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 + A43 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 + A44 3.70457 0.00006 0.00007 0.00013 0.00020 3.70477 + A45 0.21059 0.00000 -0.00109 0.00005 -0.00104 0.20954 + D1 -0.00625 0.00000 -0.00003 0.00005 0.00002 -0.00623 + D2 -3.13246 0.00000 0.00001 -0.00009 -0.00009 -3.13254 + D3 0.00300 0.00000 0.00004 -0.00007 -0.00002 0.00297 + D4 3.10577 0.00000 -0.00008 0.00014 0.00006 3.10583 + D5 3.12729 0.00000 0.00000 0.00009 0.00010 3.12738 + D6 -0.05312 0.00000 -0.00012 0.00030 0.00018 -0.05295 + D7 -0.62959 0.00000 -0.00011 -0.00003 -0.00014 -0.62973 + D8 2.48787 0.00000 -0.00008 -0.00007 -0.00015 2.48772 + D9 2.53044 0.00000 -0.00006 -0.00021 -0.00027 2.53017 + D10 -0.63529 0.00000 -0.00004 -0.00024 -0.00028 -0.63557 + D11 -0.74255 0.00000 0.00011 -0.00007 0.00004 -0.74251 + D12 2.42656 0.00000 0.00006 -0.00005 0.00001 2.42657 + D13 2.35153 0.00000 -0.00004 0.00018 0.00014 2.35167 + D14 -0.76254 0.00000 -0.00009 0.00020 0.00011 -0.76243 + D15 3.12034 0.00000 0.00002 -0.00005 -0.00003 3.12031 + D16 -0.01892 0.00000 0.00001 -0.00004 -0.00002 -0.01894 + D17 0.00262 0.00000 0.00000 -0.00002 -0.00002 0.00260 + D18 -3.13664 0.00000 -0.00001 -0.00001 -0.00001 -3.13665 + D19 -3.12282 0.00000 -0.00002 0.00005 0.00004 -3.12279 + D20 0.01165 0.00000 -0.00001 0.00005 0.00004 0.01169 + D21 -0.00528 0.00000 0.00001 0.00002 0.00002 -0.00525 + D22 3.12920 0.00000 0.00001 0.00002 0.00003 3.12923 + D23 0.00287 0.00000 0.00000 0.00001 0.00000 0.00287 + D24 3.14000 0.00000 0.00000 0.00003 0.00003 3.14003 + D25 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 + D26 -0.00397 0.00000 0.00001 0.00002 0.00002 -0.00394 + D27 0.00246 0.00000 0.00000 -0.00001 -0.00001 0.00244 + D28 3.13835 0.00000 0.00000 -0.00001 -0.00002 3.13833 + D29 -3.13198 0.00000 0.00000 -0.00002 -0.00002 -3.13200 + D30 0.00391 0.00000 -0.00001 -0.00002 -0.00002 0.00389 + D31 -0.00571 0.00000 0.00001 0.00000 0.00001 -0.00570 + D32 3.13711 0.00000 0.00000 0.00002 0.00002 3.13712 + D33 3.14036 0.00000 0.00000 -0.00002 -0.00002 3.14034 + D34 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 + D35 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 + D36 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13979 + D37 -3.13282 0.00000 0.00000 0.00001 0.00000 -3.13282 + D38 0.00755 0.00000 0.00000 -0.00001 -0.00001 0.00754 + D39 -3.11589 0.00000 -0.00005 0.00002 -0.00003 -3.11592 + D40 0.02217 0.00000 -0.00004 -0.00001 -0.00005 0.02212 + D41 -0.00147 0.00000 -0.00001 0.00001 0.00000 -0.00148 + D42 3.13658 0.00000 0.00001 -0.00003 -0.00002 3.13656 + D43 3.10859 0.00000 0.00005 -0.00002 0.00003 3.10862 + D44 -0.04911 0.00000 0.00005 -0.00002 0.00003 -0.04908 + D45 -0.00597 0.00000 0.00001 0.00000 0.00000 -0.00596 + D46 3.11952 0.00000 0.00001 -0.00001 0.00000 3.11952 + D47 0.00614 0.00000 0.00000 -0.00001 0.00000 0.00614 + D48 3.14052 0.00000 0.00002 -0.00003 -0.00001 3.14051 + D49 -3.13188 0.00000 -0.00001 0.00003 0.00002 -3.13187 + D50 0.00249 0.00000 0.00000 0.00001 0.00001 0.00250 + D51 0.00877 0.00000 0.00000 0.00000 -0.00001 0.00876 + D52 3.14032 0.00000 -0.00001 0.00002 0.00001 3.14033 + D53 -3.11656 0.00000 0.00000 0.00000 0.00000 -3.11656 + D54 0.01498 0.00000 -0.00001 0.00002 0.00002 0.01500 + D55 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 + D56 3.14048 0.00000 0.00001 0.00000 0.00000 3.14048 + D57 -3.13771 0.00000 -0.00001 0.00002 0.00001 -3.13770 + D58 0.00613 0.00000 0.00000 0.00002 0.00002 0.00615 + D59 -0.00406 0.00000 0.00000 0.00001 0.00000 -0.00406 + D60 3.13528 0.00000 -0.00001 0.00001 0.00000 3.13528 + D61 -3.13557 0.00000 0.00000 -0.00001 -0.00001 -3.13558 + D62 0.00377 0.00000 0.00000 -0.00001 -0.00002 0.00376 + Item Value Threshold Converged? + Maximum Force 0.000059 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.000910 0.001800 YES + RMS Displacement 0.000245 0.001200 YES + Predicted change in Energy=-1.102794D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3231 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.3989 -DE/DX = 0.0 ! + ! R3 R(2,3) 1.4379 -DE/DX = 0.0 ! + ! R4 R(2,7) 1.4729 -DE/DX = 0.0 ! + ! R5 R(3,5) 1.3649 -DE/DX = 0.0 ! + ! R6 R(3,18) 1.4701 -DE/DX = 0.0 ! + ! R7 R(4,6) 2.063 -DE/DX = 0.0 ! + ! R8 R(5,6) 1.0801 -DE/DX = 0.0 ! + ! R9 R(7,8) 1.4029 -DE/DX = 0.0 ! + ! R10 R(7,9) 1.4027 -DE/DX = 0.0 ! + ! R11 R(8,10) 1.394 -DE/DX = 0.0 ! + ! R12 R(8,11) 1.0845 -DE/DX = 0.0 ! + ! R13 R(9,12) 1.3944 -DE/DX = 0.0 ! + ! R14 R(9,13) 1.0841 -DE/DX = 0.0 ! + ! R15 R(10,14) 1.3971 -DE/DX = 0.0 ! + ! R16 R(10,15) 1.0854 -DE/DX = 0.0 ! + ! R17 R(12,14) 1.3969 -DE/DX = 0.0 ! + ! R18 R(12,16) 1.0854 -DE/DX = 0.0 ! + ! R19 R(14,17) 1.0854 -DE/DX = 0.0 ! + ! R20 R(18,19) 1.4041 -DE/DX = 0.0 ! + ! R21 R(18,20) 1.4031 -DE/DX = 0.0 ! + ! R22 R(19,21) 1.3938 -DE/DX = 0.0 ! + ! R23 R(19,22) 1.0846 -DE/DX = 0.0 ! + ! R24 R(20,23) 1.3952 -DE/DX = 0.0 ! + ! R25 R(20,24) 1.086 -DE/DX = 0.0 ! + ! R26 R(21,25) 1.3975 -DE/DX = 0.0 ! + ! R27 R(21,26) 1.0854 -DE/DX = 0.0 ! + ! R28 R(23,25) 1.3962 -DE/DX = 0.0 ! + ! R29 R(23,27) 1.0855 -DE/DX = 0.0 ! + ! R30 R(25,28) 1.0853 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 105.8312 -DE/DX = 0.0 ! + ! A2 A(1,2,3) 111.6265 -DE/DX = 0.0 ! + ! A3 A(1,2,7) 119.2395 -DE/DX = 0.0 ! + ! A4 A(3,2,7) 129.1269 -DE/DX = 0.0 ! + ! A5 A(2,3,5) 102.8019 -DE/DX = 0.0 ! + ! A6 A(2,3,18) 129.9948 -DE/DX = 0.0 ! + ! A7 A(5,3,18) 127.1628 -DE/DX = 0.0 ! + ! A8 A(2,7,8) 119.885 -DE/DX = 0.0 ! + ! A9 A(2,7,9) 120.6008 -DE/DX = 0.0 ! + ! A10 A(8,7,9) 119.4998 -DE/DX = 0.0 ! + ! A11 A(7,8,10) 120.1493 -DE/DX = 0.0 ! + ! A12 A(7,8,11) 119.0361 -DE/DX = 0.0 ! + ! A13 A(10,8,11) 120.8145 -DE/DX = 0.0 ! + ! A14 A(7,9,12) 120.108 -DE/DX = 0.0 ! + ! A15 A(7,9,13) 119.7155 -DE/DX = 0.0 ! + ! A16 A(12,9,13) 120.1752 -DE/DX = 0.0 ! + ! A17 A(8,10,14) 120.1889 -DE/DX = 0.0 ! + ! A18 A(8,10,15) 119.7134 -DE/DX = 0.0 ! + ! A19 A(14,10,15) 120.0972 -DE/DX = 0.0 ! + ! A20 A(9,12,14) 120.2199 -DE/DX = 0.0 ! + ! A21 A(9,12,16) 119.6565 -DE/DX = 0.0 ! + ! A22 A(14,12,16) 120.1228 -DE/DX = 0.0 ! + ! A23 A(10,14,12) 119.8329 -DE/DX = 0.0 ! + ! A24 A(10,14,17) 120.0902 -DE/DX = 0.0 ! + ! A25 A(12,14,17) 120.0768 -DE/DX = 0.0 ! + ! A26 A(3,18,19) 120.756 -DE/DX = 0.0 ! + ! A27 A(3,18,20) 120.2318 -DE/DX = 0.0 ! + ! A28 A(19,18,20) 118.9938 -DE/DX = 0.0 ! + ! A29 A(18,19,21) 120.3558 -DE/DX = 0.0 ! + ! A30 A(18,19,22) 119.4221 -DE/DX = 0.0 ! + ! A31 A(21,19,22) 120.2218 -DE/DX = 0.0 ! + ! A32 A(18,20,23) 120.5305 -DE/DX = 0.0 ! + ! A33 A(18,20,24) 119.262 -DE/DX = 0.0 ! + ! A34 A(23,20,24) 120.201 -DE/DX = 0.0 ! + ! A35 A(19,21,25) 120.2978 -DE/DX = 0.0 ! + ! A36 A(19,21,26) 119.6307 -DE/DX = 0.0 ! + ! A37 A(25,21,26) 120.0702 -DE/DX = 0.0 ! + ! A38 A(20,23,25) 120.1127 -DE/DX = 0.0 ! + ! A39 A(20,23,27) 119.7336 -DE/DX = 0.0 ! + ! A40 A(25,23,27) 120.1512 -DE/DX = 0.0 ! + ! A41 A(21,25,23) 119.7072 -DE/DX = 0.0 ! + ! A42 A(21,25,28) 120.1465 -DE/DX = 0.0 ! + ! A43 A(23,25,28) 120.1461 -DE/DX = 0.0 ! + ! A44 L(3,5,6,2,-1) 212.2563 -DE/DX = 0.0001 ! + ! A45 L(3,5,6,2,-2) 12.0657 -DE/DX = 0.0 ! + ! D1 D(4,1,2,3) -0.3578 -DE/DX = 0.0 ! + ! D2 D(4,1,2,7) -179.4765 -DE/DX = 0.0 ! + ! D3 D(1,2,3,5) 0.1718 -DE/DX = 0.0 ! + ! D4 D(1,2,3,18) 177.9476 -DE/DX = 0.0 ! + ! D5 D(7,2,3,5) 179.1804 -DE/DX = 0.0 ! + ! D6 D(7,2,3,18) -3.0438 -DE/DX = 0.0 ! + ! D7 D(1,2,7,8) -36.0727 -DE/DX = 0.0 ! + ! D8 D(1,2,7,9) 142.5443 -DE/DX = 0.0 ! + ! D9 D(3,2,7,8) 144.9834 -DE/DX = 0.0 ! + ! D10 D(3,2,7,9) -36.3995 -DE/DX = 0.0 ! + ! D11 D(2,3,18,19) -42.5453 -DE/DX = 0.0 ! + ! D12 D(2,3,18,20) 139.0314 -DE/DX = 0.0 ! + ! D13 D(5,3,18,19) 134.7328 -DE/DX = 0.0 ! + ! D14 D(5,3,18,20) -43.6905 -DE/DX = 0.0 ! + ! D15 D(2,7,8,10) 178.7823 -DE/DX = 0.0 ! + ! D16 D(2,7,8,11) -1.0838 -DE/DX = 0.0 ! + ! D17 D(9,7,8,10) 0.15 -DE/DX = 0.0 ! + ! D18 D(9,7,8,11) -179.7161 -DE/DX = 0.0 ! + ! D19 D(2,7,9,12) -178.9246 -DE/DX = 0.0 ! + ! D20 D(2,7,9,13) 0.6674 -DE/DX = 0.0 ! + ! D21 D(8,7,9,12) -0.3023 -DE/DX = 0.0 ! + ! D22 D(8,7,9,13) 179.2897 -DE/DX = 0.0 ! + ! D23 D(7,8,10,14) 0.1644 -DE/DX = 0.0 ! + ! D24 D(7,8,10,15) 179.909 -DE/DX = 0.0 ! + ! D25 D(11,8,10,14) -179.9719 -DE/DX = 0.0 ! + ! D26 D(11,8,10,15) -0.2273 -DE/DX = 0.0 ! + ! D27 D(7,9,12,14) 0.1409 -DE/DX = 0.0 ! + ! D28 D(7,9,12,16) 179.8141 -DE/DX = 0.0 ! + ! D29 D(13,9,12,14) -179.4492 -DE/DX = 0.0 ! + ! D30 D(13,9,12,16) 0.224 -DE/DX = 0.0 ! + ! D31 D(8,10,14,12) -0.3271 -DE/DX = 0.0 ! + ! D32 D(8,10,14,17) 179.743 -DE/DX = 0.0 ! + ! D33 D(15,10,14,12) 179.9293 -DE/DX = 0.0 ! + ! D34 D(15,10,14,17) -0.0006 -DE/DX = 0.0 ! + ! D35 D(9,12,14,10) 0.1743 -DE/DX = 0.0 ! + ! D36 D(9,12,14,17) -179.8958 -DE/DX = 0.0 ! + ! D37 D(16,12,14,10) -179.4973 -DE/DX = 0.0 ! + ! D38 D(16,12,14,17) 0.4326 -DE/DX = 0.0 ! + ! D39 D(3,18,19,21) -178.5271 -DE/DX = 0.0 ! + ! D40 D(3,18,19,22) 1.2702 -DE/DX = 0.0 ! + ! D41 D(20,18,19,21) -0.0845 -DE/DX = 0.0 ! + ! D42 D(20,18,19,22) 179.7128 -DE/DX = 0.0 ! + ! D43 D(3,18,20,23) 178.109 -DE/DX = 0.0 ! + ! D44 D(3,18,20,24) -2.8139 -DE/DX = 0.0 ! + ! D45 D(19,18,20,23) -0.3419 -DE/DX = 0.0 ! + ! D46 D(19,18,20,24) 178.7352 -DE/DX = 0.0 ! + ! D47 D(18,19,21,25) 0.3519 -DE/DX = 0.0 ! + ! D48 D(18,19,21,26) 179.9385 -DE/DX = 0.0 ! + ! D49 D(22,19,21,25) -179.4437 -DE/DX = 0.0 ! + ! D50 D(22,19,21,26) 0.1428 -DE/DX = 0.0 ! + ! D51 D(18,20,23,25) 0.5025 -DE/DX = 0.0 ! + ! D52 D(18,20,23,27) 179.9269 -DE/DX = 0.0 ! + ! D53 D(24,20,23,25) -178.5659 -DE/DX = 0.0 ! + ! D54 D(24,20,23,27) 0.8585 -DE/DX = 0.0 ! + ! D55 D(19,21,25,23) -0.1929 -DE/DX = 0.0 ! + ! D56 D(19,21,25,28) 179.9362 -DE/DX = 0.0 ! + ! D57 D(26,21,25,23) -179.7777 -DE/DX = 0.0 ! + ! D58 D(26,21,25,28) 0.3514 -DE/DX = 0.0 ! + ! D59 D(20,23,25,21) -0.2327 -DE/DX = 0.0 ! + ! D60 D(20,23,25,28) 179.6382 -DE/DX = 0.0 ! + ! D61 D(27,23,25,21) -179.6547 -DE/DX = 0.0 ! + ! D62 D(27,23,25,28) 0.2162 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.382400 2.379352 -0.140238 + 2 6 0 -0.813644 1.186040 -0.083547 + 3 6 0 0.619722 1.284347 -0.026111 + 4 8 0 -0.332971 3.303958 -0.113226 + 5 6 0 0.831625 2.632523 -0.050311 + 6 1 0 1.725725 3.236229 0.001853 + 7 6 0 -1.662614 -0.017395 -0.105856 + 8 6 0 -2.906959 -0.007095 0.541864 + 9 6 0 -1.251853 -1.168348 -0.794428 + 10 6 0 -3.725954 -1.134413 0.502771 + 11 1 0 -3.219068 0.888354 1.068082 + 12 6 0 -2.073738 -2.294281 -0.827604 + 13 1 0 -0.296003 -1.176145 -1.305929 + 14 6 0 -3.310590 -2.281271 -0.178517 + 15 1 0 -4.686659 -1.119201 1.007621 + 16 1 0 -1.749961 -3.179884 -1.365141 + 17 1 0 -3.947788 -3.159626 -0.204414 + 18 6 0 1.635544 0.227588 0.085966 + 19 6 0 1.454171 -0.852442 0.964653 + 20 6 0 2.819336 0.303251 -0.663449 + 21 6 0 2.436443 -1.833722 1.086837 + 22 1 0 0.543768 -0.915334 1.550811 + 23 6 0 3.804775 -0.675674 -0.532622 + 24 1 0 2.955212 1.125541 -1.359635 + 25 6 0 3.615133 -1.748125 0.340966 + 26 1 0 2.284423 -2.663036 1.770445 + 27 1 0 4.715104 -0.605004 -1.119605 + 28 1 0 4.378827 -2.513053 0.438796 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.323137 0.000000 + 3 C 2.284853 1.437881 0.000000 + 4 O 1.398902 2.171982 2.234735 0.000000 + 5 C 2.230267 2.190965 1.364942 1.345759 0.000000 + 6 H 3.227208 3.264807 2.243629 2.063022 1.080091 + 7 C 2.413317 1.472923 2.628677 3.577623 3.639557 + 8 C 2.912846 2.489313 3.798407 4.244718 4.614680 + 9 C 3.609873 2.498104 3.179437 4.616265 4.397865 + 10 C 4.272265 3.769591 5.001501 5.620580 5.938622 + 11 H 2.656400 2.683454 4.011281 3.944640 4.549840 + 12 C 4.774230 3.775459 4.550132 5.906004 5.772237 + 13 H 3.896236 2.709630 2.920704 4.636295 4.165823 + 14 C 5.043886 4.273875 5.308880 6.329713 6.428045 + 15 H 4.947280 4.637351 5.916361 6.306761 6.756191 + 16 H 5.704436 4.645478 5.228552 6.753914 6.494416 + 17 H 6.104557 5.359317 6.375173 7.406290 7.511027 + 18 C 3.713387 2.635505 1.470101 3.657702 2.539403 + 19 C 4.439753 3.224456 2.498757 4.650953 3.682757 + 20 C 4.715775 3.783405 2.491396 4.386802 3.122890 + 21 C 5.817153 4.588227 3.776438 5.958654 4.880153 + 22 H 4.174294 2.988222 2.707591 4.619537 3.903043 + 23 C 6.032738 4.999744 3.773963 5.756240 4.473970 + 24 H 4.676948 3.979489 2.694071 4.136566 2.914608 + 25 C 6.499459 5.329503 4.278215 6.427858 5.204911 + 26 H 6.520888 5.277376 4.645501 6.782624 5.785216 + 27 H 6.858943 5.903246 4.640855 6.463424 5.167822 + 28 H 7.580412 6.396709 5.363512 7.506223 6.268877 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.698778 0.000000 + 8 C 5.680892 1.402870 0.000000 + 9 C 5.375904 1.402694 2.423543 0.000000 + 10 C 7.005301 2.423949 1.393960 2.793753 0.000000 + 11 H 5.576768 2.149665 1.084503 3.401309 2.160577 + 12 C 6.760952 2.423665 2.793012 1.394389 2.417646 + 13 H 5.026602 2.156502 3.405599 1.084132 3.877848 + 14 C 7.472604 2.801114 2.419451 2.419988 1.397128 + 15 H 7.816650 3.405681 2.149661 3.879135 1.085384 + 16 H 7.423987 3.405109 3.878389 2.149442 3.402587 + 17 H 8.552091 3.886560 3.402749 3.403141 2.156574 + 18 C 3.011167 3.312802 4.571351 3.325777 5.547471 + 19 C 4.209270 3.399653 4.462378 3.242951 5.208314 + 20 C 3.200152 4.527869 5.859996 4.330975 6.802042 + 21 C 5.233232 4.639377 5.673227 4.193495 6.229390 + 22 H 4.586041 2.901545 3.708152 2.964526 4.401921 + 23 C 4.462185 5.523386 6.829999 5.087313 7.615403 + 24 H 2.796478 4.919611 6.266068 4.825016 7.294788 + 25 C 5.341222 5.572225 6.753461 5.031184 7.368473 + 26 H 6.183962 5.108720 5.959352 4.617132 6.329954 + 27 H 4.994910 6.484462 7.823926 6.002305 8.611843 + 28 H 6.346977 6.559265 7.705395 5.918921 8.221448 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.877444 0.000000 + 13 H 4.294460 2.153918 0.000000 + 14 C 3.407184 1.396884 3.402954 0.000000 + 15 H 2.487520 3.402385 4.963227 2.156594 0.000000 + 16 H 4.962802 1.085389 2.476382 2.156651 4.301234 + 17 H 4.305394 2.156212 4.299193 1.085449 2.485618 + 18 C 4.996841 4.577468 2.763823 5.552348 6.529437 + 19 C 4.988008 4.211559 2.885037 5.104051 6.146772 + 20 C 6.308952 5.542229 3.508096 6.670151 7.820219 + 21 C 6.276531 4.921273 3.691071 5.901678 7.159287 + 22 H 4.200625 3.796010 2.989014 4.439869 5.262508 + 23 C 7.371757 6.104410 4.202958 7.302859 8.641384 + 24 H 6.638659 6.104800 3.983848 7.229224 8.309089 + 25 C 7.361116 5.833275 4.282104 6.965612 8.352229 + 26 H 6.587419 5.087181 4.281766 5.937033 7.180621 + 27 H 8.364638 7.001950 5.046991 8.252714 9.653116 + 28 H 8.348267 6.579303 5.165794 7.717637 9.189637 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485587 0.000000 + 18 C 5.017791 6.536906 0.000000 + 19 C 4.594714 5.989238 1.404084 0.000000 + 20 C 5.788185 7.615524 1.403108 2.418682 0.000000 + 21 C 5.034911 6.647086 2.427382 1.393807 2.788685 + 22 H 4.346511 5.318997 2.154998 1.084605 3.400898 + 23 C 6.149735 8.147390 2.429834 2.792565 1.395170 + 24 H 6.377724 8.206619 2.153510 3.401155 1.085955 + 25 C 5.809042 7.712817 2.808423 2.420949 2.418737 + 26 H 5.135687 6.556456 3.407964 2.148690 3.874124 + 27 H 6.963287 9.077960 3.410323 3.878021 2.151032 + 28 H 6.423464 8.376412 3.893739 3.404081 3.402723 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.154280 0.000000 + 23 C 2.415793 3.877150 0.000000 + 24 H 3.874479 4.295454 2.156405 0.000000 + 25 C 1.397485 3.404489 1.396163 3.403748 0.000000 + 26 H 1.085445 2.476404 3.400764 4.959907 2.156679 + 27 H 3.401534 4.962607 1.085469 2.479844 2.156369 + 28 H 2.157384 4.300808 2.156189 4.301210 1.085317 + 26 27 28 + 26 H 0.000000 + 27 H 4.300709 0.000000 + 28 H 2.486425 2.486433 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.233785 2.503532 -0.038133 + 2 6 0 -0.734624 1.278181 -0.031542 + 3 6 0 0.702312 1.291576 0.018829 + 4 8 0 -0.132565 3.364501 0.016424 + 5 6 0 0.991614 2.625255 0.044767 + 6 1 0 1.919362 3.174056 0.113317 + 7 6 0 -1.651804 0.127342 -0.093605 + 8 6 0 -2.890023 0.184109 0.563384 + 9 6 0 -1.311879 -1.017800 -0.828893 + 10 6 0 -3.772972 -0.891870 0.487244 + 11 1 0 -3.147085 1.074976 1.125898 + 12 6 0 -2.197601 -2.092461 -0.899046 + 13 1 0 -0.360803 -1.060751 -1.347499 + 14 6 0 -3.428176 -2.033474 -0.240643 + 15 1 0 -4.728502 -0.840985 0.999525 + 16 1 0 -1.928382 -2.973738 -1.472581 + 17 1 0 -4.115180 -2.872058 -0.295416 + 18 6 0 1.655969 0.174588 0.082635 + 19 6 0 1.417168 -0.926440 0.920588 + 20 6 0 2.838163 0.210999 -0.672218 + 21 6 0 2.341745 -1.966593 0.997641 + 22 1 0 0.507775 -0.959515 1.510739 + 23 6 0 3.766083 -0.827322 -0.586461 + 24 1 0 3.017620 1.050456 -1.337352 + 25 6 0 3.519439 -1.920116 0.246749 + 26 1 0 2.145698 -2.811642 1.650059 + 27 1 0 4.675848 -0.786453 -1.177138 + 28 1 0 4.238175 -2.730922 0.309412 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6768666 0.3912682 0.2669701 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.82862 -14.89924 -10.69929 -10.67428 -10.64929 + Alpha occ. eigenvalues -- -10.64468 -10.64357 -10.63619 -10.63525 -10.63474 + Alpha occ. eigenvalues -- -10.63401 -10.63371 -10.63347 -10.63342 -10.63198 + Alpha occ. eigenvalues -- -10.63163 -10.63084 -1.28349 -1.01111 -0.98771 + Alpha occ. eigenvalues -- -0.96920 -0.92508 -0.86790 -0.86325 -0.85987 + Alpha occ. eigenvalues -- -0.85058 -0.73443 -0.72646 -0.70503 -0.69995 + Alpha occ. eigenvalues -- -0.67276 -0.65363 -0.62254 -0.59176 -0.57347 + Alpha occ. eigenvalues -- -0.54750 -0.54545 -0.53518 -0.52182 -0.51958 + Alpha occ. eigenvalues -- -0.49712 -0.49581 -0.49308 -0.48289 -0.46674 + Alpha occ. eigenvalues -- -0.43335 -0.43042 -0.41881 -0.41434 -0.41190 + Alpha occ. eigenvalues -- -0.40891 -0.37475 -0.35986 -0.32524 -0.29653 + Alpha occ. eigenvalues -- -0.28738 -0.27848 -0.26602 + Alpha virt. eigenvalues -- 0.02202 0.03258 0.04482 0.06129 0.07823 + Alpha virt. eigenvalues -- 0.14729 0.15186 0.15279 0.17673 0.20153 + Alpha virt. eigenvalues -- 0.20420 0.20549 0.21470 0.22209 0.23203 + Alpha virt. eigenvalues -- 0.23679 0.24290 0.24447 0.24618 0.26083 + Alpha virt. eigenvalues -- 0.28711 0.33295 0.34260 0.36067 0.36571 + Alpha virt. eigenvalues -- 0.37194 0.37756 0.38790 0.40058 0.41262 + Alpha virt. eigenvalues -- 0.42879 0.45024 0.48811 0.51972 0.54097 + Alpha virt. eigenvalues -- 0.56052 0.59099 0.60009 0.60150 0.61777 + Alpha virt. eigenvalues -- 0.62432 0.63297 0.63658 0.64674 0.65092 + Alpha virt. eigenvalues -- 0.66320 0.67066 0.67443 0.67953 0.68026 + Alpha virt. eigenvalues -- 0.68382 0.69193 0.69502 0.70114 0.70315 + Alpha virt. eigenvalues -- 0.70430 0.70812 0.72823 0.73567 0.73826 + Alpha virt. eigenvalues -- 0.75272 0.76895 0.77619 0.78795 0.80847 + Alpha virt. eigenvalues -- 0.82128 0.84955 0.87535 0.88807 0.89383 + Alpha virt. eigenvalues -- 0.90660 0.91614 0.92676 0.93993 0.94396 + Alpha virt. eigenvalues -- 0.94591 0.95053 0.95239 0.95799 0.98059 + Alpha virt. eigenvalues -- 0.98887 1.00398 1.00843 1.01300 1.03454 + Alpha virt. eigenvalues -- 1.04084 1.05976 1.06989 1.07566 1.08374 + Alpha virt. eigenvalues -- 1.10463 1.11540 1.12938 1.13616 1.15847 + Alpha virt. eigenvalues -- 1.18198 1.18727 1.21913 1.22807 1.23672 + Alpha virt. eigenvalues -- 1.25867 1.26429 1.28330 1.29191 1.30913 + Alpha virt. eigenvalues -- 1.36008 1.36441 1.38159 1.42229 1.46439 + Alpha virt. eigenvalues -- 1.49051 1.51152 1.51596 1.52370 1.53788 + Alpha virt. eigenvalues -- 1.54654 1.55360 1.55912 1.58345 1.58895 + Alpha virt. eigenvalues -- 1.59552 1.60092 1.60337 1.60917 1.62020 + Alpha virt. eigenvalues -- 1.62286 1.62480 1.65365 1.70961 1.77338 + Alpha virt. eigenvalues -- 1.82364 1.85094 1.91858 1.92381 1.92963 + Alpha virt. eigenvalues -- 1.94252 1.94886 1.95291 1.99305 2.01376 + Alpha virt. eigenvalues -- 2.02509 2.04322 2.05281 2.06070 2.10200 + Alpha virt. eigenvalues -- 2.11633 2.15632 2.17079 2.17396 2.19017 + Alpha virt. eigenvalues -- 2.19260 2.23654 2.25231 2.26341 2.27123 + Alpha virt. eigenvalues -- 2.27197 2.27794 2.28132 2.30812 2.33752 + Alpha virt. eigenvalues -- 2.34799 2.35386 2.40007 2.40892 2.42442 + Alpha virt. eigenvalues -- 2.43329 2.43841 2.44046 2.44585 2.47693 + Alpha virt. eigenvalues -- 2.48268 2.51134 2.57804 2.62344 2.65931 + Alpha virt. eigenvalues -- 2.68501 2.71788 2.73293 2.74091 2.76190 + Alpha virt. eigenvalues -- 2.78699 2.78948 2.81665 2.83918 2.84907 + Alpha virt. eigenvalues -- 2.85937 2.87132 2.88315 2.88546 2.89738 + Alpha virt. eigenvalues -- 2.90680 2.94363 2.99066 2.99292 3.04489 + Alpha virt. eigenvalues -- 3.11912 3.17070 3.26350 3.31302 3.41631 + Alpha virt. eigenvalues -- 3.56309 3.59319 3.98941 4.25862 4.26129 + Alpha virt. eigenvalues -- 4.26581 4.27638 4.29154 4.30481 4.32712 + Alpha virt. eigenvalues -- 4.36386 4.40580 4.49173 4.50359 4.53006 + Alpha virt. eigenvalues -- 4.56970 4.71260 4.86020 4.95028 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.836122 0.428250 -0.024485 0.161229 -0.117537 0.002942 + 2 C 0.428250 4.785121 0.457108 -0.085299 -0.061001 0.002983 + 3 C -0.024485 0.457108 4.997913 -0.026653 0.567414 -0.030712 + 4 O 0.161229 -0.085299 -0.026653 8.110976 0.245968 -0.030090 + 5 C -0.117537 -0.061001 0.567414 0.245968 4.903070 0.371286 + 6 H 0.002942 0.002983 -0.030712 -0.030090 0.371286 0.471720 + 7 C -0.080078 0.359252 -0.049576 0.004644 0.007091 -0.000080 + 8 C -0.004341 -0.040251 0.005616 -0.000033 -0.000165 0.000000 + 9 C 0.002242 -0.039522 -0.009903 -0.000073 0.000109 0.000000 + 10 C 0.000358 0.004984 -0.000117 0.000000 0.000004 0.000000 + 11 H 0.006806 -0.006615 0.000132 -0.000157 0.000052 0.000000 + 12 C -0.000096 0.004586 0.000233 0.000000 0.000002 0.000000 + 13 H 0.000022 -0.005675 0.000607 -0.000007 -0.000086 0.000000 + 14 C 0.000011 0.000507 0.000008 0.000000 0.000000 0.000000 + 15 H -0.000006 -0.000150 0.000001 0.000000 0.000000 0.000000 + 16 H 0.000000 -0.000161 -0.000001 0.000000 0.000000 0.000000 + 17 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 + 18 C 0.008622 -0.036664 0.313524 0.004488 -0.065184 0.001834 + 19 C -0.000062 -0.007666 -0.043269 -0.000059 0.003204 -0.000007 + 20 C -0.000097 0.003669 -0.043333 -0.000009 -0.007155 0.001713 + 21 C 0.000000 0.000213 0.005507 0.000000 -0.000095 -0.000001 + 22 H -0.000042 0.000600 -0.005110 -0.000005 0.000079 0.000001 + 23 C 0.000000 -0.000104 0.005619 0.000000 0.000265 -0.000021 + 24 H -0.000003 0.000080 -0.004283 -0.000048 0.003835 0.000731 + 25 C 0.000000 0.000011 0.000574 0.000000 0.000019 0.000000 + 26 H 0.000000 -0.000003 -0.000172 0.000000 0.000001 0.000000 + 27 H 0.000000 0.000001 -0.000161 0.000000 -0.000006 0.000000 + 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 9 10 11 12 + 1 N -0.080078 -0.004341 0.002242 0.000358 0.006806 -0.000096 + 2 C 0.359252 -0.040251 -0.039522 0.004984 -0.006615 0.004586 + 3 C -0.049576 0.005616 -0.009903 -0.000117 0.000132 0.000233 + 4 O 0.004644 -0.000033 -0.000073 0.000000 -0.000157 0.000000 + 5 C 0.007091 -0.000165 0.000109 0.000004 0.000052 0.000002 + 6 H -0.000080 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 C 4.763347 0.547108 0.549713 -0.030872 -0.035911 -0.028769 + 8 C 0.547108 4.927437 -0.056626 0.529121 0.369563 -0.037551 + 9 C 0.549713 -0.056626 4.942212 -0.038354 0.004260 0.540522 + 10 C -0.030872 0.529121 -0.038354 4.882233 -0.036248 -0.035610 + 11 H -0.035911 0.369563 0.004260 -0.036248 0.506782 0.000182 + 12 C -0.028769 -0.037551 0.540522 -0.035610 0.000182 4.864260 + 13 H -0.038006 0.004100 0.366370 0.000185 -0.000129 -0.033499 + 14 C -0.028570 -0.043883 -0.045125 0.555172 0.003442 0.558036 + 15 H 0.002767 -0.033573 0.000546 0.370342 -0.003335 0.003528 + 16 H 0.002685 0.000606 -0.034408 0.003479 0.000013 0.370545 + 17 H 0.000357 0.003636 0.003877 -0.037235 -0.000126 -0.037292 + 18 C -0.006316 -0.000002 -0.001471 -0.000006 -0.000018 0.000022 + 19 C -0.000780 -0.000250 -0.003873 -0.000003 0.000001 -0.000098 + 20 C 0.000200 0.000004 -0.000420 0.000000 0.000000 0.000001 + 21 C -0.000017 -0.000001 -0.000107 0.000000 0.000000 -0.000077 + 22 H 0.004367 0.000604 0.001155 -0.000007 0.000007 -0.000194 + 23 C -0.000005 0.000000 -0.000011 0.000000 0.000000 0.000001 + 24 H -0.000002 0.000000 0.000001 0.000000 0.000000 0.000000 + 25 C 0.000004 0.000000 0.000033 0.000000 0.000000 -0.000002 + 26 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000002 + 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 14 15 16 17 18 + 1 N 0.000022 0.000011 -0.000006 0.000000 0.000000 0.008622 + 2 C -0.005675 0.000507 -0.000150 -0.000161 0.000003 -0.036664 + 3 C 0.000607 0.000008 0.000001 -0.000001 0.000000 0.313524 + 4 O -0.000007 0.000000 0.000000 0.000000 0.000000 0.004488 + 5 C -0.000086 0.000000 0.000000 0.000000 0.000000 -0.065184 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001834 + 7 C -0.038006 -0.028570 0.002767 0.002685 0.000357 -0.006316 + 8 C 0.004100 -0.043883 -0.033573 0.000606 0.003636 -0.000002 + 9 C 0.366370 -0.045125 0.000546 -0.034408 0.003877 -0.001471 + 10 C 0.000185 0.555172 0.370342 0.003479 -0.037235 -0.000006 + 11 H -0.000129 0.003442 -0.003335 0.000013 -0.000126 -0.000018 + 12 C -0.033499 0.558036 0.003528 0.370545 -0.037292 0.000022 + 13 H 0.514708 0.003451 0.000013 -0.003346 -0.000132 0.004791 + 14 C 0.003451 4.852326 -0.037217 -0.036811 0.371534 0.000004 + 15 H 0.000013 -0.037217 0.534180 -0.000144 -0.003609 0.000000 + 16 H -0.003346 -0.036811 -0.000144 0.535451 -0.003603 -0.000003 + 17 H -0.000132 0.371534 -0.003609 -0.003603 0.537859 0.000000 + 18 C 0.004791 0.000004 0.000000 -0.000003 0.000000 4.778802 + 19 C 0.000543 0.000020 0.000000 0.000005 0.000000 0.548478 + 20 C 0.001153 0.000000 0.000000 0.000000 0.000000 0.558083 + 21 C -0.000272 -0.000002 0.000000 0.000003 0.000000 -0.028206 + 22 H -0.000083 -0.000031 0.000000 -0.000002 0.000000 -0.038642 + 23 C 0.000026 0.000000 0.000000 0.000000 0.000000 -0.031124 + 24 H 0.000016 0.000000 0.000000 0.000000 0.000000 -0.041096 + 25 C -0.000031 0.000000 0.000000 0.000000 0.000000 -0.028358 + 26 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.002630 + 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002801 + 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000346 + 19 20 21 22 23 24 + 1 N -0.000062 -0.000097 0.000000 -0.000042 0.000000 -0.000003 + 2 C -0.007666 0.003669 0.000213 0.000600 -0.000104 0.000080 + 3 C -0.043269 -0.043333 0.005507 -0.005110 0.005619 -0.004283 + 4 O -0.000059 -0.000009 0.000000 -0.000005 0.000000 -0.000048 + 5 C 0.003204 -0.007155 -0.000095 0.000079 0.000265 0.003835 + 6 H -0.000007 0.001713 -0.000001 0.000001 -0.000021 0.000731 + 7 C -0.000780 0.000200 -0.000017 0.004367 -0.000005 -0.000002 + 8 C -0.000250 0.000004 -0.000001 0.000604 0.000000 0.000000 + 9 C -0.003873 -0.000420 -0.000107 0.001155 -0.000011 0.000001 + 10 C -0.000003 0.000000 0.000000 -0.000007 0.000000 0.000000 + 11 H 0.000001 0.000000 0.000000 0.000007 0.000000 0.000000 + 12 C -0.000098 0.000001 -0.000077 -0.000194 0.000001 0.000000 + 13 H 0.000543 0.001153 -0.000272 -0.000083 0.000026 0.000016 + 14 C 0.000020 0.000000 -0.000002 -0.000031 0.000000 0.000000 + 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 16 H 0.000005 0.000000 0.000003 -0.000002 0.000000 0.000000 + 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 18 C 0.548478 0.558083 -0.028206 -0.038642 -0.031124 -0.041096 + 19 C 4.940945 -0.052868 0.538089 0.367399 -0.038628 0.004530 + 20 C -0.052868 4.942722 -0.039287 0.004188 0.532134 0.365955 + 21 C 0.538089 -0.039287 4.865897 -0.034127 -0.035615 0.000155 + 22 H 0.367399 0.004188 -0.034127 0.517738 0.000192 -0.000140 + 23 C -0.038628 0.532134 -0.035615 0.000192 4.869251 -0.035265 + 24 H 0.004530 0.365955 0.000155 -0.000140 -0.035265 0.540331 + 25 C -0.045661 -0.046135 0.556468 0.003483 0.560477 0.003663 + 26 H -0.033740 0.000619 0.370016 -0.003396 0.003488 0.000014 + 27 H 0.000528 -0.033882 0.003536 0.000013 0.369497 -0.003676 + 28 H 0.003816 0.003780 -0.037136 -0.000132 -0.037296 -0.000138 + 25 26 27 28 + 1 N 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000011 -0.000003 0.000001 0.000000 + 3 C 0.000574 -0.000172 -0.000161 0.000000 + 4 O 0.000000 0.000000 0.000000 0.000000 + 5 C 0.000019 0.000001 -0.000006 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 + 7 C 0.000004 -0.000002 0.000000 0.000000 + 8 C 0.000000 0.000000 0.000000 0.000000 + 9 C 0.000033 0.000000 0.000000 0.000000 + 10 C 0.000000 0.000000 0.000000 0.000000 + 11 H 0.000000 0.000000 0.000000 0.000000 + 12 C -0.000002 0.000002 0.000000 0.000000 + 13 H -0.000031 -0.000002 0.000000 0.000000 + 14 C 0.000000 0.000000 0.000000 0.000000 + 15 H 0.000000 0.000000 0.000000 0.000000 + 16 H 0.000000 0.000000 0.000000 0.000000 + 17 H 0.000000 0.000000 0.000000 0.000000 + 18 C -0.028358 0.002630 0.002801 0.000346 + 19 C -0.045661 -0.033740 0.000528 0.003816 + 20 C -0.046135 0.000619 -0.033882 0.003780 + 21 C 0.556468 0.370016 0.003536 -0.037136 + 22 H 0.003483 -0.003396 0.000013 -0.000132 + 23 C 0.560477 0.003488 0.369497 -0.037296 + 24 H 0.003663 0.000014 -0.003676 -0.000138 + 25 C 4.855461 -0.036918 -0.036686 0.371537 + 26 H -0.036918 0.534482 -0.000146 -0.003575 + 27 H -0.036686 -0.000146 0.536504 -0.003604 + 28 H 0.371537 -0.003575 -0.003604 0.537976 + Mulliken atomic charges: + 1 + 1 N -0.219856 + 2 C 0.235744 + 3 C -0.116478 + 4 O -0.384873 + 5 C 0.148831 + 6 H 0.207700 + 7 C 0.057449 + 8 C -0.171120 + 9 C -0.181148 + 10 C -0.167425 + 11 H 0.191300 + 12 C -0.168731 + 13 H 0.185284 + 14 C -0.152874 + 15 H 0.166658 + 16 H 0.165694 + 17 H 0.164732 + 18 C 0.052667 + 19 C -0.180594 + 20 C -0.191032 + 21 C -0.164941 + 22 H 0.182088 + 23 C -0.162882 + 24 H 0.165339 + 25 C -0.157939 + 26 H 0.166704 + 27 H 0.165281 + 28 H 0.164425 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.219856 + 2 C 0.235744 + 3 C -0.116478 + 4 O -0.384873 + 5 C 0.356531 + 7 C 0.057449 + 8 C 0.020180 + 9 C 0.004136 + 10 C -0.000767 + 12 C -0.003037 + 14 C 0.011859 + 18 C 0.052667 + 19 C 0.001494 + 20 C -0.025693 + 21 C 0.001763 + 23 C 0.002398 + 25 C 0.006485 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + Electronic spatial extent (au): = 4026.7001 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.0649 Y= -2.7394 Z= 0.1912 Tot= 3.4358 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -86.6632 YY= -97.3465 ZZ= -97.2120 + XY= 8.1953 XZ= -5.1063 YZ= 0.2961 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 7.0774 YY= -3.6059 ZZ= -3.4714 + XY= 8.1953 XZ= -5.1063 YZ= 0.2961 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.4903 YYY= -25.5892 ZZZ= 0.6663 XYY= 26.3971 + XXY= -16.7955 XXZ= 0.7206 XZZ= 0.8409 YZZ= 3.1613 + YYZ= 1.3666 XYZ= -9.4174 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3137.1796 YYYY= -1815.1568 ZZZZ= -316.6500 XXXY= 20.3045 + XXXZ= -130.1082 YYYX= 88.4546 YYYZ= 5.2176 ZZZX= -12.8614 + ZZZY= -2.3602 XXYY= -773.7445 XXZZ= -629.1425 YYZZ= -340.1988 + XXYZ= 0.8587 YYXZ= 22.2811 ZZXY= -4.3611 + N-N= 1.074055719453D+03 E-N=-3.790964402940D+03 KE= 7.018701371244D+02 + 1\1\GINC-OC7\FOpt\RB2PLYPD-FC\6-31G(d)\C15H11N1O1\HABERHAUER\22-Mar-20 + 15\0\\# opt 6-31g(d) rb2plypd=fc freq\\xxx\\0,1\N,-1.3824000872,2.3793 + 520865,-0.1402378135\C,-0.8136442589,1.1860402351,-0.0835468848\C,0.61 + 9721593,1.2843472489,-0.0261109342\O,-0.3329710822,3.3039581816,-0.113 + 2263397\C,0.8316250438,2.6325232507,-0.0503114593\H,1.7257252658,3.236 + 229403,0.0018528576\C,-1.6626135099,-0.0173948126,-0.1058563593\C,-2.9 + 069588661,-0.0070954797,0.5418641067\C,-1.2518527789,-1.1683484046,-0. + 794427803\C,-3.7259541002,-1.1344125762,0.5027713239\H,-3.2190677388,0 + .8883536858,1.0680816223\C,-2.0737381238,-2.2942810107,-0.8276043772\H + ,-0.2960033422,-1.1761453621,-1.3059294977\C,-3.3105899943,-2.28127100 + 17,-0.1785173576\H,-4.6866592401,-1.1192006462,1.0076213235\H,-1.74996 + 09494,-3.1798839226,-1.3651413396\H,-3.9477875844,-3.1596260306,-0.204 + 4137838\C,1.6355440922,0.2275883139,0.0859659554\C,1.454170909,-0.8524 + 416044,0.9646534678\C,2.8193364969,0.3032514107,-0.6634493861\C,2.4364 + 426418,-1.8337217916,1.0868374469\H,0.5437684758,-0.9153344112,1.55081 + 05589\C,3.8047746569,-0.6756739413,-0.5326222559\H,2.9552116608,1.1255 + 414768,-1.3596349528\C,3.6151334131,-1.7481248403,0.3409657781\H,2.284 + 4228101,-2.6630359235,1.7704448686\H,4.7151040703,-0.6050041545,-1.119 + 6049728\H,4.3788265269,-2.5130533793,0.4387962076\\Version=EM64L-G09Re + vA.02\State=1-A\HF=-706.6625517\MP2=-707.4148399\RMSD=3.536e-09\RMSF=1 + .277e-05\Dipole=0.8445172,-0.9356134,0.1160262\PG=C01 [X(C15H11N1O1)]\ + \@ + + + THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. + TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. + + -- HINDU PROVERB + Job cpu time: 1 days 20 hours 54 minutes 3.7 seconds. + File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 8 Scr= 1 + Normal termination of Gaussian 09 at Sun Mar 22 18:52:18 2015. + Link1: Proceeding to internal job step number 2. + ---------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB2PLYPD(FC)/6-31G(d) + Freq + ---------------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,74=-49,116=1/1,2,3; + 4/5=101/1; + 5/5=2,98=1/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + --- + xxx + --- + Redundant internal coordinates taken from checkpoint file: + /scratch/g09/Gau-28268.chk + Charge = 0 Multiplicity = 1 + N,0,-1.3824000872,2.3793520865,-0.1402378135 + C,0,-0.8136442589,1.1860402351,-0.0835468848 + C,0,0.619721593,1.2843472489,-0.0261109342 + O,0,-0.3329710822,3.3039581816,-0.1132263397 + C,0,0.8316250438,2.6325232507,-0.0503114593 + H,0,1.7257252658,3.236229403,0.0018528576 + C,0,-1.6626135099,-0.0173948126,-0.1058563593 + C,0,-2.9069588661,-0.0070954797,0.5418641067 + C,0,-1.2518527789,-1.1683484046,-0.794427803 + C,0,-3.7259541002,-1.1344125762,0.5027713239 + H,0,-3.2190677388,0.8883536858,1.0680816223 + C,0,-2.0737381238,-2.2942810107,-0.8276043772 + H,0,-0.2960033422,-1.1761453621,-1.3059294977 + C,0,-3.3105899943,-2.2812710017,-0.1785173576 + H,0,-4.6866592401,-1.1192006462,1.0076213235 + H,0,-1.7499609494,-3.1798839226,-1.3651413396 + H,0,-3.9477875844,-3.1596260306,-0.2044137838 + C,0,1.6355440922,0.2275883139,0.0859659554 + C,0,1.454170909,-0.8524416044,0.9646534678 + C,0,2.8193364969,0.3032514107,-0.6634493861 + C,0,2.4364426418,-1.8337217916,1.0868374469 + H,0,0.5437684758,-0.9153344112,1.5508105589 + C,0,3.8047746569,-0.6756739413,-0.5326222559 + H,0,2.9552116608,1.1255414768,-1.3596349528 + C,0,3.6151334131,-1.7481248403,0.3409657781 + H,0,2.2844228101,-2.6630359235,1.7704448686 + H,0,4.7151040703,-0.6050041545,-1.1196049728 + H,0,4.3788265269,-2.5130533793,0.4387962076 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3231 calculate D2E/DX2 analytically ! + ! R2 R(1,4) 1.3989 calculate D2E/DX2 analytically ! + ! R3 R(2,3) 1.4379 calculate D2E/DX2 analytically ! + ! R4 R(2,7) 1.4729 calculate D2E/DX2 analytically ! + ! R5 R(3,5) 1.3649 calculate D2E/DX2 analytically ! + ! R6 R(3,18) 1.4701 calculate D2E/DX2 analytically ! + ! R7 R(4,6) 2.063 calculate D2E/DX2 analytically ! + ! R8 R(5,6) 1.0801 calculate D2E/DX2 analytically ! + ! R9 R(7,8) 1.4029 calculate D2E/DX2 analytically ! + ! R10 R(7,9) 1.4027 calculate D2E/DX2 analytically ! + ! R11 R(8,10) 1.394 calculate D2E/DX2 analytically ! + ! R12 R(8,11) 1.0845 calculate D2E/DX2 analytically ! + ! R13 R(9,12) 1.3944 calculate D2E/DX2 analytically ! + ! R14 R(9,13) 1.0841 calculate D2E/DX2 analytically ! + ! R15 R(10,14) 1.3971 calculate D2E/DX2 analytically ! + ! R16 R(10,15) 1.0854 calculate D2E/DX2 analytically ! + ! R17 R(12,14) 1.3969 calculate D2E/DX2 analytically ! + ! R18 R(12,16) 1.0854 calculate D2E/DX2 analytically ! + ! R19 R(14,17) 1.0854 calculate D2E/DX2 analytically ! + ! R20 R(18,19) 1.4041 calculate D2E/DX2 analytically ! + ! R21 R(18,20) 1.4031 calculate D2E/DX2 analytically ! + ! R22 R(19,21) 1.3938 calculate D2E/DX2 analytically ! + ! R23 R(19,22) 1.0846 calculate D2E/DX2 analytically ! + ! R24 R(20,23) 1.3952 calculate D2E/DX2 analytically ! + ! R25 R(20,24) 1.086 calculate D2E/DX2 analytically ! + ! R26 R(21,25) 1.3975 calculate D2E/DX2 analytically ! + ! R27 R(21,26) 1.0854 calculate D2E/DX2 analytically ! + ! R28 R(23,25) 1.3962 calculate D2E/DX2 analytically ! + ! R29 R(23,27) 1.0855 calculate D2E/DX2 analytically ! + ! R30 R(25,28) 1.0853 calculate D2E/DX2 analytically ! + ! A1 A(2,1,4) 105.8312 calculate D2E/DX2 analytically ! + ! A2 A(1,2,3) 111.6265 calculate D2E/DX2 analytically ! + ! A3 A(1,2,7) 119.2395 calculate D2E/DX2 analytically ! + ! A4 A(3,2,7) 129.1269 calculate D2E/DX2 analytically ! + ! A5 A(2,3,5) 102.8019 calculate D2E/DX2 analytically ! + ! A6 A(2,3,18) 129.9948 calculate D2E/DX2 analytically ! + ! A7 A(5,3,18) 127.1628 calculate D2E/DX2 analytically ! + ! A8 A(2,7,8) 119.885 calculate D2E/DX2 analytically ! + ! A9 A(2,7,9) 120.6008 calculate D2E/DX2 analytically ! + ! A10 A(8,7,9) 119.4998 calculate D2E/DX2 analytically ! + ! A11 A(7,8,10) 120.1493 calculate D2E/DX2 analytically ! + ! A12 A(7,8,11) 119.0361 calculate D2E/DX2 analytically ! + ! A13 A(10,8,11) 120.8145 calculate D2E/DX2 analytically ! + ! A14 A(7,9,12) 120.108 calculate D2E/DX2 analytically ! + ! A15 A(7,9,13) 119.7155 calculate D2E/DX2 analytically ! + ! A16 A(12,9,13) 120.1752 calculate D2E/DX2 analytically ! + ! A17 A(8,10,14) 120.1889 calculate D2E/DX2 analytically ! + ! A18 A(8,10,15) 119.7134 calculate D2E/DX2 analytically ! + ! A19 A(14,10,15) 120.0972 calculate D2E/DX2 analytically ! + ! A20 A(9,12,14) 120.2199 calculate D2E/DX2 analytically ! + ! A21 A(9,12,16) 119.6565 calculate D2E/DX2 analytically ! + ! A22 A(14,12,16) 120.1228 calculate D2E/DX2 analytically ! + ! A23 A(10,14,12) 119.8329 calculate D2E/DX2 analytically ! + ! A24 A(10,14,17) 120.0902 calculate D2E/DX2 analytically ! + ! A25 A(12,14,17) 120.0768 calculate D2E/DX2 analytically ! + ! A26 A(3,18,19) 120.756 calculate D2E/DX2 analytically ! + ! A27 A(3,18,20) 120.2318 calculate D2E/DX2 analytically ! + ! A28 A(19,18,20) 118.9938 calculate D2E/DX2 analytically ! + ! A29 A(18,19,21) 120.3558 calculate D2E/DX2 analytically ! + ! A30 A(18,19,22) 119.4221 calculate D2E/DX2 analytically ! + ! A31 A(21,19,22) 120.2218 calculate D2E/DX2 analytically ! + ! A32 A(18,20,23) 120.5305 calculate D2E/DX2 analytically ! + ! A33 A(18,20,24) 119.262 calculate D2E/DX2 analytically ! + ! A34 A(23,20,24) 120.201 calculate D2E/DX2 analytically ! + ! A35 A(19,21,25) 120.2978 calculate D2E/DX2 analytically ! + ! A36 A(19,21,26) 119.6307 calculate D2E/DX2 analytically ! + ! A37 A(25,21,26) 120.0702 calculate D2E/DX2 analytically ! + ! A38 A(20,23,25) 120.1127 calculate D2E/DX2 analytically ! + ! A39 A(20,23,27) 119.7336 calculate D2E/DX2 analytically ! + ! A40 A(25,23,27) 120.1512 calculate D2E/DX2 analytically ! + ! A41 A(21,25,23) 119.7072 calculate D2E/DX2 analytically ! + ! A42 A(21,25,28) 120.1465 calculate D2E/DX2 analytically ! + ! A43 A(23,25,28) 120.1461 calculate D2E/DX2 analytically ! + ! A44 L(3,5,6,2,-1) 212.2563 calculate D2E/DX2 analytically ! + ! A45 L(3,5,6,2,-2) 12.0657 calculate D2E/DX2 analytically ! + ! D1 D(4,1,2,3) -0.3578 calculate D2E/DX2 analytically ! + ! D2 D(4,1,2,7) -179.4765 calculate D2E/DX2 analytically ! + ! D3 D(1,2,3,5) 0.1718 calculate D2E/DX2 analytically ! + ! D4 D(1,2,3,18) 177.9476 calculate D2E/DX2 analytically ! + ! D5 D(7,2,3,5) 179.1804 calculate D2E/DX2 analytically ! + ! D6 D(7,2,3,18) -3.0438 calculate D2E/DX2 analytically ! + ! D7 D(1,2,7,8) -36.0727 calculate D2E/DX2 analytically ! + ! D8 D(1,2,7,9) 142.5443 calculate D2E/DX2 analytically ! + ! D9 D(3,2,7,8) 144.9834 calculate D2E/DX2 analytically ! + ! D10 D(3,2,7,9) -36.3995 calculate D2E/DX2 analytically ! + ! D11 D(2,3,18,19) -42.5453 calculate D2E/DX2 analytically ! + ! D12 D(2,3,18,20) 139.0314 calculate D2E/DX2 analytically ! + ! D13 D(5,3,18,19) 134.7328 calculate D2E/DX2 analytically ! + ! D14 D(5,3,18,20) -43.6905 calculate D2E/DX2 analytically ! + ! D15 D(2,7,8,10) 178.7823 calculate D2E/DX2 analytically ! + ! D16 D(2,7,8,11) -1.0838 calculate D2E/DX2 analytically ! + ! D17 D(9,7,8,10) 0.15 calculate D2E/DX2 analytically ! + ! D18 D(9,7,8,11) -179.7161 calculate D2E/DX2 analytically ! + ! D19 D(2,7,9,12) -178.9246 calculate D2E/DX2 analytically ! + ! D20 D(2,7,9,13) 0.6674 calculate D2E/DX2 analytically ! + ! D21 D(8,7,9,12) -0.3023 calculate D2E/DX2 analytically ! + ! D22 D(8,7,9,13) 179.2897 calculate D2E/DX2 analytically ! + ! D23 D(7,8,10,14) 0.1644 calculate D2E/DX2 analytically ! + ! D24 D(7,8,10,15) 179.909 calculate D2E/DX2 analytically ! + ! D25 D(11,8,10,14) -179.9719 calculate D2E/DX2 analytically ! + ! D26 D(11,8,10,15) -0.2273 calculate D2E/DX2 analytically ! + ! D27 D(7,9,12,14) 0.1409 calculate D2E/DX2 analytically ! + ! D28 D(7,9,12,16) 179.8141 calculate D2E/DX2 analytically ! + ! D29 D(13,9,12,14) -179.4492 calculate D2E/DX2 analytically ! + ! D30 D(13,9,12,16) 0.224 calculate D2E/DX2 analytically ! + ! D31 D(8,10,14,12) -0.3271 calculate D2E/DX2 analytically ! + ! D32 D(8,10,14,17) 179.743 calculate D2E/DX2 analytically ! + ! D33 D(15,10,14,12) 179.9293 calculate D2E/DX2 analytically ! + ! D34 D(15,10,14,17) -0.0006 calculate D2E/DX2 analytically ! + ! D35 D(9,12,14,10) 0.1743 calculate D2E/DX2 analytically ! + ! D36 D(9,12,14,17) -179.8958 calculate D2E/DX2 analytically ! + ! D37 D(16,12,14,10) -179.4973 calculate D2E/DX2 analytically ! + ! D38 D(16,12,14,17) 0.4326 calculate D2E/DX2 analytically ! + ! D39 D(3,18,19,21) -178.5271 calculate D2E/DX2 analytically ! + ! D40 D(3,18,19,22) 1.2702 calculate D2E/DX2 analytically ! + ! D41 D(20,18,19,21) -0.0845 calculate D2E/DX2 analytically ! + ! D42 D(20,18,19,22) 179.7128 calculate D2E/DX2 analytically ! + ! D43 D(3,18,20,23) 178.109 calculate D2E/DX2 analytically ! + ! D44 D(3,18,20,24) -2.8139 calculate D2E/DX2 analytically ! + ! D45 D(19,18,20,23) -0.3419 calculate D2E/DX2 analytically ! + ! D46 D(19,18,20,24) 178.7352 calculate D2E/DX2 analytically ! + ! D47 D(18,19,21,25) 0.3519 calculate D2E/DX2 analytically ! + ! D48 D(18,19,21,26) 179.9385 calculate D2E/DX2 analytically ! + ! D49 D(22,19,21,25) -179.4437 calculate D2E/DX2 analytically ! + ! D50 D(22,19,21,26) 0.1428 calculate D2E/DX2 analytically ! + ! D51 D(18,20,23,25) 0.5025 calculate D2E/DX2 analytically ! + ! D52 D(18,20,23,27) 179.9269 calculate D2E/DX2 analytically ! + ! D53 D(24,20,23,25) -178.5659 calculate D2E/DX2 analytically ! + ! D54 D(24,20,23,27) 0.8585 calculate D2E/DX2 analytically ! + ! D55 D(19,21,25,23) -0.1929 calculate D2E/DX2 analytically ! + ! D56 D(19,21,25,28) 179.9362 calculate D2E/DX2 analytically ! + ! D57 D(26,21,25,23) -179.7777 calculate D2E/DX2 analytically ! + ! D58 D(26,21,25,28) 0.3514 calculate D2E/DX2 analytically ! + ! D59 D(20,23,25,21) -0.2327 calculate D2E/DX2 analytically ! + ! D60 D(20,23,25,28) 179.6382 calculate D2E/DX2 analytically ! + ! D61 D(27,23,25,21) -179.6547 calculate D2E/DX2 analytically ! + ! D62 D(27,23,25,28) 0.2162 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.382400 2.379352 -0.140238 + 2 6 0 -0.813644 1.186040 -0.083547 + 3 6 0 0.619722 1.284347 -0.026111 + 4 8 0 -0.332971 3.303958 -0.113226 + 5 6 0 0.831625 2.632523 -0.050311 + 6 1 0 1.725725 3.236229 0.001853 + 7 6 0 -1.662614 -0.017395 -0.105856 + 8 6 0 -2.906959 -0.007095 0.541864 + 9 6 0 -1.251853 -1.168348 -0.794428 + 10 6 0 -3.725954 -1.134413 0.502771 + 11 1 0 -3.219068 0.888354 1.068082 + 12 6 0 -2.073738 -2.294281 -0.827604 + 13 1 0 -0.296003 -1.176145 -1.305929 + 14 6 0 -3.310590 -2.281271 -0.178517 + 15 1 0 -4.686659 -1.119201 1.007621 + 16 1 0 -1.749961 -3.179884 -1.365141 + 17 1 0 -3.947788 -3.159626 -0.204414 + 18 6 0 1.635544 0.227588 0.085966 + 19 6 0 1.454171 -0.852442 0.964653 + 20 6 0 2.819336 0.303251 -0.663449 + 21 6 0 2.436443 -1.833722 1.086837 + 22 1 0 0.543768 -0.915334 1.550811 + 23 6 0 3.804775 -0.675674 -0.532622 + 24 1 0 2.955212 1.125541 -1.359635 + 25 6 0 3.615133 -1.748125 0.340966 + 26 1 0 2.284423 -2.663036 1.770445 + 27 1 0 4.715104 -0.605004 -1.119605 + 28 1 0 4.378827 -2.513053 0.438796 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.323137 0.000000 + 3 C 2.284853 1.437881 0.000000 + 4 O 1.398902 2.171982 2.234735 0.000000 + 5 C 2.230267 2.190965 1.364942 1.345759 0.000000 + 6 H 3.227208 3.264807 2.243629 2.063022 1.080091 + 7 C 2.413317 1.472923 2.628677 3.577623 3.639557 + 8 C 2.912846 2.489313 3.798407 4.244718 4.614680 + 9 C 3.609873 2.498104 3.179437 4.616265 4.397865 + 10 C 4.272265 3.769591 5.001501 5.620580 5.938622 + 11 H 2.656400 2.683454 4.011281 3.944640 4.549840 + 12 C 4.774230 3.775459 4.550132 5.906004 5.772237 + 13 H 3.896236 2.709630 2.920704 4.636295 4.165823 + 14 C 5.043886 4.273875 5.308880 6.329713 6.428045 + 15 H 4.947280 4.637351 5.916361 6.306761 6.756191 + 16 H 5.704436 4.645478 5.228552 6.753914 6.494416 + 17 H 6.104557 5.359317 6.375173 7.406290 7.511027 + 18 C 3.713387 2.635505 1.470101 3.657702 2.539403 + 19 C 4.439753 3.224456 2.498757 4.650953 3.682757 + 20 C 4.715775 3.783405 2.491396 4.386802 3.122890 + 21 C 5.817153 4.588227 3.776438 5.958654 4.880153 + 22 H 4.174294 2.988222 2.707591 4.619537 3.903043 + 23 C 6.032738 4.999744 3.773963 5.756240 4.473970 + 24 H 4.676948 3.979489 2.694071 4.136566 2.914608 + 25 C 6.499459 5.329503 4.278215 6.427858 5.204911 + 26 H 6.520888 5.277376 4.645501 6.782624 5.785216 + 27 H 6.858943 5.903246 4.640855 6.463424 5.167822 + 28 H 7.580412 6.396709 5.363512 7.506223 6.268877 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 4.698778 0.000000 + 8 C 5.680892 1.402870 0.000000 + 9 C 5.375904 1.402694 2.423543 0.000000 + 10 C 7.005301 2.423949 1.393960 2.793753 0.000000 + 11 H 5.576768 2.149665 1.084503 3.401309 2.160577 + 12 C 6.760952 2.423665 2.793012 1.394389 2.417646 + 13 H 5.026602 2.156502 3.405599 1.084132 3.877848 + 14 C 7.472604 2.801114 2.419451 2.419988 1.397128 + 15 H 7.816650 3.405681 2.149661 3.879135 1.085384 + 16 H 7.423987 3.405109 3.878389 2.149442 3.402587 + 17 H 8.552091 3.886560 3.402749 3.403141 2.156574 + 18 C 3.011167 3.312802 4.571351 3.325777 5.547471 + 19 C 4.209270 3.399653 4.462378 3.242951 5.208314 + 20 C 3.200152 4.527869 5.859996 4.330975 6.802042 + 21 C 5.233232 4.639377 5.673227 4.193495 6.229390 + 22 H 4.586041 2.901545 3.708152 2.964526 4.401921 + 23 C 4.462185 5.523386 6.829999 5.087313 7.615403 + 24 H 2.796478 4.919611 6.266068 4.825016 7.294788 + 25 C 5.341222 5.572225 6.753461 5.031184 7.368473 + 26 H 6.183962 5.108720 5.959352 4.617132 6.329954 + 27 H 4.994910 6.484462 7.823926 6.002305 8.611843 + 28 H 6.346977 6.559265 7.705395 5.918921 8.221448 + 11 12 13 14 15 + 11 H 0.000000 + 12 C 3.877444 0.000000 + 13 H 4.294460 2.153918 0.000000 + 14 C 3.407184 1.396884 3.402954 0.000000 + 15 H 2.487520 3.402385 4.963227 2.156594 0.000000 + 16 H 4.962802 1.085389 2.476382 2.156651 4.301234 + 17 H 4.305394 2.156212 4.299193 1.085449 2.485618 + 18 C 4.996841 4.577468 2.763823 5.552348 6.529437 + 19 C 4.988008 4.211559 2.885037 5.104051 6.146772 + 20 C 6.308952 5.542229 3.508096 6.670151 7.820219 + 21 C 6.276531 4.921273 3.691071 5.901678 7.159287 + 22 H 4.200625 3.796010 2.989014 4.439869 5.262508 + 23 C 7.371757 6.104410 4.202958 7.302859 8.641384 + 24 H 6.638659 6.104800 3.983848 7.229224 8.309089 + 25 C 7.361116 5.833275 4.282104 6.965612 8.352229 + 26 H 6.587419 5.087181 4.281766 5.937033 7.180621 + 27 H 8.364638 7.001950 5.046991 8.252714 9.653116 + 28 H 8.348267 6.579303 5.165794 7.717637 9.189637 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.485587 0.000000 + 18 C 5.017791 6.536906 0.000000 + 19 C 4.594714 5.989238 1.404084 0.000000 + 20 C 5.788185 7.615524 1.403108 2.418682 0.000000 + 21 C 5.034911 6.647086 2.427382 1.393807 2.788685 + 22 H 4.346511 5.318997 2.154998 1.084605 3.400898 + 23 C 6.149735 8.147390 2.429834 2.792565 1.395170 + 24 H 6.377724 8.206619 2.153510 3.401155 1.085955 + 25 C 5.809042 7.712817 2.808423 2.420949 2.418737 + 26 H 5.135687 6.556456 3.407964 2.148690 3.874124 + 27 H 6.963287 9.077960 3.410323 3.878021 2.151032 + 28 H 6.423464 8.376412 3.893739 3.404081 3.402723 + 21 22 23 24 25 + 21 C 0.000000 + 22 H 2.154280 0.000000 + 23 C 2.415793 3.877150 0.000000 + 24 H 3.874479 4.295454 2.156405 0.000000 + 25 C 1.397485 3.404489 1.396163 3.403748 0.000000 + 26 H 1.085445 2.476404 3.400764 4.959907 2.156679 + 27 H 3.401534 4.962607 1.085469 2.479844 2.156369 + 28 H 2.157384 4.300808 2.156189 4.301210 1.085317 + 26 27 28 + 26 H 0.000000 + 27 H 4.300709 0.000000 + 28 H 2.486425 2.486433 0.000000 + Stoichiometry C15H11NO + Framework group C1[X(C15H11NO)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -1.233785 2.503532 -0.038133 + 2 6 0 -0.734624 1.278181 -0.031542 + 3 6 0 0.702312 1.291576 0.018829 + 4 8 0 -0.132565 3.364501 0.016424 + 5 6 0 0.991614 2.625255 0.044767 + 6 1 0 1.919362 3.174056 0.113317 + 7 6 0 -1.651804 0.127342 -0.093605 + 8 6 0 -2.890023 0.184109 0.563384 + 9 6 0 -1.311879 -1.017800 -0.828893 + 10 6 0 -3.772972 -0.891870 0.487244 + 11 1 0 -3.147085 1.074976 1.125898 + 12 6 0 -2.197601 -2.092461 -0.899046 + 13 1 0 -0.360803 -1.060751 -1.347499 + 14 6 0 -3.428176 -2.033474 -0.240643 + 15 1 0 -4.728502 -0.840985 0.999525 + 16 1 0 -1.928382 -2.973738 -1.472581 + 17 1 0 -4.115180 -2.872058 -0.295416 + 18 6 0 1.655969 0.174588 0.082635 + 19 6 0 1.417168 -0.926440 0.920588 + 20 6 0 2.838163 0.210999 -0.672218 + 21 6 0 2.341745 -1.966593 0.997641 + 22 1 0 0.507775 -0.959515 1.510739 + 23 6 0 3.766083 -0.827322 -0.586461 + 24 1 0 3.017620 1.050456 -1.337352 + 25 6 0 3.519439 -1.920116 0.246749 + 26 1 0 2.145698 -2.811642 1.650059 + 27 1 0 4.675848 -0.786453 -1.177138 + 28 1 0 4.238175 -2.730922 0.309412 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6768666 0.3912682 0.2669701 + Standard basis: 6-31G(d) (6D, 7F) + There are 277 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 277 basis functions, 520 primitive gaussians, 277 cartesian basis functions + 58 alpha electrons 58 beta electrons + nuclear repulsion energy 1074.0723647506 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + Nuclear repulsion after empirical dispersion term = 1074.0557194531 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 277 RedAO= T NBF= 277 + NBsUse= 277 1.00D-06 NBFU= 277 + Initial guess read from the checkpoint file: /scratch/g09/Gau-28268.chk + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RB2PLYPD) = -706.662551676 A.U. after 1 cycles + Convg = 0.1928D-08 -V/T = 2.0068 + ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Range of M.O.s used for correlation: 18 277 + NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0 + NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Disk-based method using ON**2 memory for 41 occupieds at a time. + Permanent disk used for amplitudes= 200799567 words. + Estimated scratch disk usage= 1540721804 words. + Actual scratch disk usage= 1382768780 words. + JobTyp=1 Pass 1: I= 18 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1852737587D+00 E2= -0.1039423438D+00 + alpha-beta T2 = 0.9342524581D+00 E2= -0.5444035274D+00 + beta-beta T2 = 0.1852737587D+00 E2= -0.1039423438D+00 + E2(B2PLYPD) = -0.7522882149D+00 E(B2PLYPD) = -0.70741483989057D+03 + G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 84 vectors produced by pass 0 Test12= 1.46D-14 1.15D-09 XBig12= 1.33D+02 4.32D+00. + AX will form 84 AO Fock derivatives at one time. + 84 vectors produced by pass 1 Test12= 1.46D-14 1.15D-09 XBig12= 1.12D+01 8.46D-01. + 84 vectors produced by pass 2 Test12= 1.46D-14 1.15D-09 XBig12= 1.96D-01 4.70D-02. + 84 vectors produced by pass 3 Test12= 1.46D-14 1.15D-09 XBig12= 1.47D-03 3.82D-03. + 84 vectors produced by pass 4 Test12= 1.46D-14 1.15D-09 XBig12= 7.40D-06 2.47D-04. + 84 vectors produced by pass 5 Test12= 1.46D-14 1.15D-09 XBig12= 3.06D-08 1.63D-05. + 55 vectors produced by pass 6 Test12= 1.46D-14 1.15D-09 XBig12= 8.79D-11 8.31D-07. + 6 vectors produced by pass 7 Test12= 1.46D-14 1.15D-09 XBig12= 2.38D-13 3.74D-08. + 2 vectors produced by pass 8 Test12= 1.46D-14 1.15D-09 XBig12= 5.99D-16 1.87D-09. + Inverted reduced A of dimension 567 with in-core refinement. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + Discarding MO integrals. + Reordered first order wavefunction length = 322681608 + In DefCFB: NBatch= 1 ICI= 58 ICA=219 LFMax= 32 + Large arrays: LIAPS= 3898447032 LIARS= 369437670 words. + Semi-Direct transformation. + ModeAB= 4 MOrb= 58 LenV= 653549223 + LASXX= 526372446 LTotXX= 526372446 LenRXX= 1059583063 + LTotAB= 533210617 MaxLAS= 524828022 LenRXY= 0 + NonZer= 1585955509 LenScr= 2388263936 LnRSAI= 524828022 + LnScr1= 790329344 LExtra= 0 Total= 4763004365 + MaxDsk= -1 SrtSym= T ITran= 4 + JobTyp=0 Pass 1: I= 1 to 58. + (rs|ai) integrals will be sorted in core. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1852737587D+00 E2= -0.1039423438D+00 + alpha-beta T2 = 0.9342524581D+00 E2= -0.5444035274D+00 + beta-beta T2 = 0.1852737587D+00 E2= -0.1039423438D+00 + E2(B2PLYPD) = -0.7522882149D+00 E(B2PLYPD) = -0.70741483989057D+03 + IDoAtm=1111111111111111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.91D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=7.05D-04 Max=1.42D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=1.71D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=8.19D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.85D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-05 Max=1.07D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=2.04D-05 Max=5.15D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=9.59D-06 Max=1.89D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=1.07D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=2.26D-06 Max=6.38D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=9.09D-07 Max=3.96D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=5.06D-07 Max=1.47D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=1.78D-07 Max=3.49D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-07 Max=2.73D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-08 Max=1.27D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-08 Max=3.16D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=6.10D-09 Max=1.25D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=2.33D-09 Max=6.11D-08 + LinEq1: Iter= 18 NonCon= 1 RMS=1.23D-09 Max=3.06D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=5.17D-10 Max=1.15D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.79D-09 + LinEq1: Iter= 21 NonCon= 1 RMS=8.85D-11 Max=1.59D-09 + LinEq1: Iter= 22 NonCon= 0 RMS=2.78D-11 Max=5.17D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Would need an additional 837914834 words for in-memory AO integral storage. + DD1Dir will call FoFDir 9 times, MxPair= 932 + NAB= 3364 NAA= 1653 NBB= 0 NumPrc= 8. + Integrals replicated using symmetry in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 932 IRICut= 1165 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. + Raff turned off since only 4.54% of shell-pairs survive. + Discarding MO integrals. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.82862 -14.89924 -10.69929 -10.67428 -10.64929 + Alpha occ. eigenvalues -- -10.64468 -10.64357 -10.63619 -10.63525 -10.63474 + Alpha occ. eigenvalues -- -10.63401 -10.63371 -10.63347 -10.63342 -10.63198 + Alpha occ. eigenvalues -- -10.63163 -10.63084 -1.28349 -1.01111 -0.98771 + Alpha occ. eigenvalues -- -0.96920 -0.92508 -0.86790 -0.86325 -0.85987 + Alpha occ. eigenvalues -- -0.85058 -0.73443 -0.72646 -0.70503 -0.69995 + Alpha occ. eigenvalues -- -0.67276 -0.65363 -0.62254 -0.59176 -0.57347 + Alpha occ. eigenvalues -- -0.54750 -0.54545 -0.53518 -0.52182 -0.51958 + Alpha occ. eigenvalues -- -0.49712 -0.49581 -0.49308 -0.48289 -0.46674 + Alpha occ. eigenvalues -- -0.43335 -0.43042 -0.41881 -0.41434 -0.41190 + Alpha occ. eigenvalues -- -0.40891 -0.37475 -0.35986 -0.32524 -0.29653 + Alpha occ. eigenvalues -- -0.28738 -0.27848 -0.26602 + Alpha virt. eigenvalues -- 0.02202 0.03258 0.04482 0.06129 0.07823 + Alpha virt. eigenvalues -- 0.14729 0.15186 0.15279 0.17673 0.20153 + Alpha virt. eigenvalues -- 0.20420 0.20549 0.21470 0.22209 0.23203 + Alpha virt. eigenvalues -- 0.23679 0.24290 0.24447 0.24618 0.26083 + Alpha virt. eigenvalues -- 0.28711 0.33295 0.34260 0.36067 0.36571 + Alpha virt. eigenvalues -- 0.37194 0.37756 0.38790 0.40058 0.41262 + Alpha virt. eigenvalues -- 0.42879 0.45024 0.48811 0.51972 0.54097 + Alpha virt. eigenvalues -- 0.56052 0.59099 0.60009 0.60150 0.61777 + Alpha virt. eigenvalues -- 0.62432 0.63297 0.63658 0.64674 0.65092 + Alpha virt. eigenvalues -- 0.66320 0.67066 0.67443 0.67953 0.68026 + Alpha virt. eigenvalues -- 0.68382 0.69193 0.69502 0.70114 0.70315 + Alpha virt. eigenvalues -- 0.70430 0.70812 0.72823 0.73567 0.73826 + Alpha virt. eigenvalues -- 0.75272 0.76895 0.77619 0.78795 0.80847 + Alpha virt. eigenvalues -- 0.82128 0.84955 0.87535 0.88807 0.89383 + Alpha virt. eigenvalues -- 0.90660 0.91614 0.92676 0.93993 0.94396 + Alpha virt. eigenvalues -- 0.94591 0.95053 0.95239 0.95799 0.98059 + Alpha virt. eigenvalues -- 0.98887 1.00398 1.00843 1.01300 1.03454 + Alpha virt. eigenvalues -- 1.04084 1.05976 1.06989 1.07566 1.08374 + Alpha virt. eigenvalues -- 1.10463 1.11540 1.12938 1.13616 1.15847 + Alpha virt. eigenvalues -- 1.18198 1.18727 1.21913 1.22807 1.23672 + Alpha virt. eigenvalues -- 1.25867 1.26429 1.28330 1.29191 1.30913 + Alpha virt. eigenvalues -- 1.36008 1.36441 1.38159 1.42229 1.46439 + Alpha virt. eigenvalues -- 1.49051 1.51152 1.51596 1.52370 1.53788 + Alpha virt. eigenvalues -- 1.54654 1.55360 1.55912 1.58345 1.58895 + Alpha virt. eigenvalues -- 1.59552 1.60092 1.60337 1.60917 1.62020 + Alpha virt. eigenvalues -- 1.62286 1.62480 1.65365 1.70961 1.77338 + Alpha virt. eigenvalues -- 1.82364 1.85094 1.91858 1.92381 1.92963 + Alpha virt. eigenvalues -- 1.94252 1.94886 1.95291 1.99305 2.01376 + Alpha virt. eigenvalues -- 2.02509 2.04322 2.05281 2.06070 2.10200 + Alpha virt. eigenvalues -- 2.11633 2.15632 2.17079 2.17396 2.19017 + Alpha virt. eigenvalues -- 2.19260 2.23654 2.25231 2.26341 2.27123 + Alpha virt. eigenvalues -- 2.27197 2.27794 2.28132 2.30812 2.33752 + Alpha virt. eigenvalues -- 2.34799 2.35386 2.40007 2.40892 2.42442 + Alpha virt. eigenvalues -- 2.43329 2.43841 2.44046 2.44585 2.47693 + Alpha virt. eigenvalues -- 2.48268 2.51134 2.57804 2.62344 2.65931 + Alpha virt. eigenvalues -- 2.68501 2.71788 2.73293 2.74091 2.76190 + Alpha virt. eigenvalues -- 2.78699 2.78948 2.81665 2.83918 2.84907 + Alpha virt. eigenvalues -- 2.85937 2.87132 2.88315 2.88546 2.89738 + Alpha virt. eigenvalues -- 2.90680 2.94363 2.99066 2.99292 3.04489 + Alpha virt. eigenvalues -- 3.11912 3.17070 3.26350 3.31302 3.41631 + Alpha virt. eigenvalues -- 3.56309 3.59319 3.98941 4.25862 4.26129 + Alpha virt. eigenvalues -- 4.26581 4.27638 4.29154 4.30481 4.32712 + Alpha virt. eigenvalues -- 4.36386 4.40580 4.49173 4.50359 4.53006 + Alpha virt. eigenvalues -- 4.56970 4.71260 4.86020 4.95028 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.836122 0.428250 -0.024485 0.161229 -0.117537 0.002942 + 2 C 0.428250 4.785121 0.457108 -0.085299 -0.061001 0.002983 + 3 C -0.024485 0.457108 4.997913 -0.026653 0.567414 -0.030712 + 4 O 0.161229 -0.085299 -0.026653 8.110976 0.245968 -0.030090 + 5 C -0.117537 -0.061001 0.567414 0.245968 4.903070 0.371286 + 6 H 0.002942 0.002983 -0.030712 -0.030090 0.371286 0.471720 + 7 C -0.080078 0.359252 -0.049576 0.004644 0.007091 -0.000080 + 8 C -0.004341 -0.040251 0.005616 -0.000033 -0.000165 0.000000 + 9 C 0.002242 -0.039522 -0.009903 -0.000073 0.000109 0.000000 + 10 C 0.000358 0.004984 -0.000117 0.000000 0.000004 0.000000 + 11 H 0.006806 -0.006615 0.000132 -0.000157 0.000052 0.000000 + 12 C -0.000096 0.004586 0.000233 0.000000 0.000002 0.000000 + 13 H 0.000022 -0.005675 0.000607 -0.000007 -0.000086 0.000000 + 14 C 0.000011 0.000507 0.000008 0.000000 0.000000 0.000000 + 15 H -0.000006 -0.000150 0.000001 0.000000 0.000000 0.000000 + 16 H 0.000000 -0.000161 -0.000001 0.000000 0.000000 0.000000 + 17 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 + 18 C 0.008622 -0.036664 0.313524 0.004488 -0.065184 0.001834 + 19 C -0.000062 -0.007666 -0.043269 -0.000059 0.003204 -0.000007 + 20 C -0.000097 0.003669 -0.043333 -0.000009 -0.007155 0.001713 + 21 C 0.000000 0.000213 0.005507 0.000000 -0.000095 -0.000001 + 22 H -0.000042 0.000600 -0.005110 -0.000005 0.000079 0.000001 + 23 C 0.000000 -0.000104 0.005619 0.000000 0.000265 -0.000021 + 24 H -0.000003 0.000080 -0.004283 -0.000048 0.003835 0.000731 + 25 C 0.000000 0.000011 0.000574 0.000000 0.000019 0.000000 + 26 H 0.000000 -0.000003 -0.000172 0.000000 0.000001 0.000000 + 27 H 0.000000 0.000001 -0.000161 0.000000 -0.000006 0.000000 + 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 9 10 11 12 + 1 N -0.080078 -0.004341 0.002242 0.000358 0.006806 -0.000096 + 2 C 0.359252 -0.040251 -0.039522 0.004984 -0.006615 0.004586 + 3 C -0.049576 0.005616 -0.009903 -0.000117 0.000132 0.000233 + 4 O 0.004644 -0.000033 -0.000073 0.000000 -0.000157 0.000000 + 5 C 0.007091 -0.000165 0.000109 0.000004 0.000052 0.000002 + 6 H -0.000080 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 C 4.763347 0.547108 0.549713 -0.030872 -0.035911 -0.028769 + 8 C 0.547108 4.927437 -0.056626 0.529121 0.369563 -0.037551 + 9 C 0.549713 -0.056626 4.942212 -0.038354 0.004260 0.540522 + 10 C -0.030872 0.529121 -0.038354 4.882233 -0.036248 -0.035610 + 11 H -0.035911 0.369563 0.004260 -0.036248 0.506782 0.000182 + 12 C -0.028769 -0.037551 0.540522 -0.035610 0.000182 4.864260 + 13 H -0.038006 0.004100 0.366370 0.000185 -0.000129 -0.033499 + 14 C -0.028570 -0.043883 -0.045125 0.555172 0.003442 0.558036 + 15 H 0.002767 -0.033573 0.000546 0.370342 -0.003335 0.003528 + 16 H 0.002685 0.000606 -0.034408 0.003479 0.000013 0.370545 + 17 H 0.000357 0.003636 0.003877 -0.037235 -0.000126 -0.037292 + 18 C -0.006316 -0.000002 -0.001471 -0.000006 -0.000018 0.000022 + 19 C -0.000780 -0.000250 -0.003873 -0.000003 0.000001 -0.000098 + 20 C 0.000200 0.000004 -0.000420 0.000000 0.000000 0.000001 + 21 C -0.000017 -0.000001 -0.000107 0.000000 0.000000 -0.000077 + 22 H 0.004367 0.000604 0.001155 -0.000007 0.000007 -0.000194 + 23 C -0.000005 0.000000 -0.000011 0.000000 0.000000 0.000001 + 24 H -0.000002 0.000000 0.000001 0.000000 0.000000 0.000000 + 25 C 0.000004 0.000000 0.000033 0.000000 0.000000 -0.000002 + 26 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000002 + 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 14 15 16 17 18 + 1 N 0.000022 0.000011 -0.000006 0.000000 0.000000 0.008622 + 2 C -0.005675 0.000507 -0.000150 -0.000161 0.000003 -0.036664 + 3 C 0.000607 0.000008 0.000001 -0.000001 0.000000 0.313524 + 4 O -0.000007 0.000000 0.000000 0.000000 0.000000 0.004488 + 5 C -0.000086 0.000000 0.000000 0.000000 0.000000 -0.065184 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001834 + 7 C -0.038006 -0.028570 0.002767 0.002685 0.000357 -0.006316 + 8 C 0.004100 -0.043883 -0.033573 0.000606 0.003636 -0.000002 + 9 C 0.366370 -0.045125 0.000546 -0.034408 0.003877 -0.001471 + 10 C 0.000185 0.555172 0.370342 0.003479 -0.037235 -0.000006 + 11 H -0.000129 0.003442 -0.003335 0.000013 -0.000126 -0.000018 + 12 C -0.033499 0.558036 0.003528 0.370545 -0.037292 0.000022 + 13 H 0.514708 0.003451 0.000013 -0.003346 -0.000132 0.004791 + 14 C 0.003451 4.852326 -0.037217 -0.036811 0.371534 0.000004 + 15 H 0.000013 -0.037217 0.534180 -0.000144 -0.003609 0.000000 + 16 H -0.003346 -0.036811 -0.000144 0.535451 -0.003603 -0.000003 + 17 H -0.000132 0.371534 -0.003609 -0.003603 0.537859 0.000000 + 18 C 0.004791 0.000004 0.000000 -0.000003 0.000000 4.778802 + 19 C 0.000543 0.000020 0.000000 0.000005 0.000000 0.548478 + 20 C 0.001153 0.000000 0.000000 0.000000 0.000000 0.558083 + 21 C -0.000272 -0.000002 0.000000 0.000003 0.000000 -0.028206 + 22 H -0.000083 -0.000031 0.000000 -0.000002 0.000000 -0.038642 + 23 C 0.000026 0.000000 0.000000 0.000000 0.000000 -0.031124 + 24 H 0.000016 0.000000 0.000000 0.000000 0.000000 -0.041096 + 25 C -0.000031 0.000000 0.000000 0.000000 0.000000 -0.028358 + 26 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.002630 + 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002801 + 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000346 + 19 20 21 22 23 24 + 1 N -0.000062 -0.000097 0.000000 -0.000042 0.000000 -0.000003 + 2 C -0.007666 0.003669 0.000213 0.000600 -0.000104 0.000080 + 3 C -0.043269 -0.043333 0.005507 -0.005110 0.005619 -0.004283 + 4 O -0.000059 -0.000009 0.000000 -0.000005 0.000000 -0.000048 + 5 C 0.003204 -0.007155 -0.000095 0.000079 0.000265 0.003835 + 6 H -0.000007 0.001713 -0.000001 0.000001 -0.000021 0.000731 + 7 C -0.000780 0.000200 -0.000017 0.004367 -0.000005 -0.000002 + 8 C -0.000250 0.000004 -0.000001 0.000604 0.000000 0.000000 + 9 C -0.003873 -0.000420 -0.000107 0.001155 -0.000011 0.000001 + 10 C -0.000003 0.000000 0.000000 -0.000007 0.000000 0.000000 + 11 H 0.000001 0.000000 0.000000 0.000007 0.000000 0.000000 + 12 C -0.000098 0.000001 -0.000077 -0.000194 0.000001 0.000000 + 13 H 0.000543 0.001153 -0.000272 -0.000083 0.000026 0.000016 + 14 C 0.000020 0.000000 -0.000002 -0.000031 0.000000 0.000000 + 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 16 H 0.000005 0.000000 0.000003 -0.000002 0.000000 0.000000 + 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 18 C 0.548478 0.558083 -0.028206 -0.038642 -0.031124 -0.041096 + 19 C 4.940945 -0.052868 0.538089 0.367399 -0.038628 0.004530 + 20 C -0.052868 4.942722 -0.039287 0.004188 0.532134 0.365955 + 21 C 0.538089 -0.039287 4.865897 -0.034127 -0.035615 0.000155 + 22 H 0.367399 0.004188 -0.034127 0.517738 0.000192 -0.000140 + 23 C -0.038628 0.532134 -0.035615 0.000192 4.869251 -0.035265 + 24 H 0.004530 0.365955 0.000155 -0.000140 -0.035265 0.540331 + 25 C -0.045661 -0.046135 0.556468 0.003483 0.560477 0.003663 + 26 H -0.033740 0.000619 0.370016 -0.003396 0.003488 0.000014 + 27 H 0.000528 -0.033882 0.003536 0.000013 0.369497 -0.003676 + 28 H 0.003816 0.003780 -0.037136 -0.000132 -0.037296 -0.000138 + 25 26 27 28 + 1 N 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000011 -0.000003 0.000001 0.000000 + 3 C 0.000574 -0.000172 -0.000161 0.000000 + 4 O 0.000000 0.000000 0.000000 0.000000 + 5 C 0.000019 0.000001 -0.000006 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 + 7 C 0.000004 -0.000002 0.000000 0.000000 + 8 C 0.000000 0.000000 0.000000 0.000000 + 9 C 0.000033 0.000000 0.000000 0.000000 + 10 C 0.000000 0.000000 0.000000 0.000000 + 11 H 0.000000 0.000000 0.000000 0.000000 + 12 C -0.000002 0.000002 0.000000 0.000000 + 13 H -0.000031 -0.000002 0.000000 0.000000 + 14 C 0.000000 0.000000 0.000000 0.000000 + 15 H 0.000000 0.000000 0.000000 0.000000 + 16 H 0.000000 0.000000 0.000000 0.000000 + 17 H 0.000000 0.000000 0.000000 0.000000 + 18 C -0.028358 0.002630 0.002801 0.000346 + 19 C -0.045661 -0.033740 0.000528 0.003816 + 20 C -0.046135 0.000619 -0.033882 0.003780 + 21 C 0.556468 0.370016 0.003536 -0.037136 + 22 H 0.003483 -0.003396 0.000013 -0.000132 + 23 C 0.560477 0.003488 0.369497 -0.037296 + 24 H 0.003663 0.000014 -0.003676 -0.000138 + 25 C 4.855461 -0.036918 -0.036686 0.371537 + 26 H -0.036918 0.534482 -0.000146 -0.003575 + 27 H -0.036686 -0.000146 0.536504 -0.003604 + 28 H 0.371537 -0.003575 -0.003604 0.537976 + Mulliken atomic charges: + 1 + 1 N -0.219857 + 2 C 0.235744 + 3 C -0.116477 + 4 O -0.384873 + 5 C 0.148831 + 6 H 0.207700 + 7 C 0.057449 + 8 C -0.171121 + 9 C -0.181148 + 10 C -0.167425 + 11 H 0.191300 + 12 C -0.168731 + 13 H 0.185284 + 14 C -0.152873 + 15 H 0.166658 + 16 H 0.165694 + 17 H 0.164732 + 18 C 0.052667 + 19 C -0.180594 + 20 C -0.191032 + 21 C -0.164942 + 22 H 0.182088 + 23 C -0.162882 + 24 H 0.165339 + 25 C -0.157940 + 26 H 0.166704 + 27 H 0.165281 + 28 H 0.164425 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.219857 + 2 C 0.235744 + 3 C -0.116477 + 4 O -0.384873 + 5 C 0.356531 + 7 C 0.057449 + 8 C 0.020180 + 9 C 0.004137 + 10 C -0.000767 + 12 C -0.003037 + 14 C 0.011859 + 18 C 0.052667 + 19 C 0.001494 + 20 C -0.025693 + 21 C 0.001763 + 23 C 0.002398 + 25 C 0.006485 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 N -0.111390 + 2 C 0.324821 + 3 C -0.109964 + 4 O -0.549452 + 5 C 0.247792 + 6 H 0.085592 + 7 C 0.024021 + 8 C -0.034808 + 9 C -0.055976 + 10 C -0.016849 + 11 H 0.057028 + 12 C -0.020917 + 13 H 0.044234 + 14 C -0.021695 + 15 H 0.017389 + 16 H 0.020061 + 17 H 0.020158 + 18 C 0.124716 + 19 C -0.073650 + 20 C -0.060414 + 21 C 0.000073 + 22 H 0.043354 + 23 C -0.006792 + 24 H 0.033294 + 25 C -0.039661 + 26 H 0.020551 + 27 H 0.017112 + 28 H 0.021372 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.111390 + 2 C 0.324821 + 3 C -0.109964 + 4 O -0.549452 + 5 C 0.333385 + 6 H 0.000000 + 7 C 0.024021 + 8 C 0.022220 + 9 C -0.011743 + 10 C 0.000540 + 11 H 0.000000 + 12 C -0.000856 + 13 H 0.000000 + 14 C -0.001537 + 15 H 0.000000 + 16 H 0.000000 + 17 H 0.000000 + 18 C 0.124716 + 19 C -0.030295 + 20 C -0.027120 + 21 C 0.020623 + 22 H 0.000000 + 23 C 0.010321 + 24 H 0.000000 + 25 C -0.018289 + 26 H 0.000000 + 27 H 0.000000 + 28 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 4026.7002 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.0649 Y= -2.7394 Z= 0.1912 Tot= 3.4358 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -86.6632 YY= -97.3465 ZZ= -97.2120 + XY= 8.1953 XZ= -5.1063 YZ= 0.2961 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 7.0774 YY= -3.6059 ZZ= -3.4714 + XY= 8.1953 XZ= -5.1063 YZ= 0.2961 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.4903 YYY= -25.5892 ZZZ= 0.6663 XYY= 26.3971 + XXY= -16.7955 XXZ= 0.7206 XZZ= 0.8409 YZZ= 3.1613 + YYZ= 1.3666 XYZ= -9.4174 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3137.1798 YYYY= -1815.1568 ZZZZ= -316.6500 XXXY= 20.3046 + XXXZ= -130.1082 YYYX= 88.4547 YYYZ= 5.2176 ZZZX= -12.8614 + ZZZY= -2.3602 XXYY= -773.7445 XXZZ= -629.1424 YYZZ= -340.1988 + XXYZ= 0.8587 YYXZ= 22.2811 ZZXY= -4.3611 + N-N= 1.074055719453D+03 E-N=-3.790964402896D+03 KE= 7.018701378693D+02 + Exact polarizability: 192.979 1.767 178.365 -26.046 -0.554 88.165 + Approx polarizability: 218.934 -1.632 235.338 -39.929 -1.074 123.740 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -8.2537 -0.0008 -0.0003 0.0004 1.5421 4.7997 + Low frequencies --- 38.6649 42.5299 71.9710 + Diagonal vibrational polarizability: + 7.0223092 8.5443967 11.5744905 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 38.6214 42.5282 71.9685 + Red. masses -- 3.8735 4.6429 4.2376 + Frc consts -- 0.0034 0.0049 0.0129 + IR Inten -- 0.1196 0.1242 0.1815 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.00 0.04 -0.08 + 2 6 0.00 -0.01 -0.04 0.00 0.06 -0.02 0.00 0.04 -0.04 + 3 6 0.00 -0.01 -0.04 0.00 0.06 -0.01 0.00 0.04 0.06 + 4 8 0.01 -0.01 -0.06 -0.01 0.06 -0.02 -0.01 0.04 0.00 + 5 6 0.00 -0.01 -0.05 0.00 0.06 -0.01 -0.01 0.04 0.08 + 6 1 0.00 -0.01 -0.06 -0.01 0.07 -0.01 -0.01 0.05 0.14 + 7 6 -0.01 0.00 -0.01 0.04 0.03 -0.02 0.02 0.03 -0.04 + 8 6 0.05 -0.03 0.11 0.11 -0.09 0.11 -0.03 0.06 -0.13 + 9 6 -0.08 0.03 -0.09 0.04 0.10 -0.14 0.09 -0.04 0.10 + 10 6 0.04 -0.02 0.15 0.17 -0.15 0.12 0.02 0.02 -0.05 + 11 1 0.11 -0.05 0.18 0.11 -0.15 0.20 -0.09 0.11 -0.24 + 12 6 -0.09 0.04 -0.06 0.10 0.05 -0.12 0.15 -0.09 0.19 + 13 1 -0.13 0.05 -0.18 0.00 0.20 -0.23 0.12 -0.07 0.15 + 14 6 -0.03 0.01 0.06 0.17 -0.07 0.01 0.11 -0.06 0.12 + 15 1 0.09 -0.05 0.25 0.22 -0.24 0.23 -0.01 0.04 -0.12 + 16 1 -0.15 0.06 -0.12 0.10 0.11 -0.21 0.22 -0.15 0.31 + 17 1 -0.04 0.01 0.09 0.21 -0.11 0.02 0.15 -0.10 0.19 + 18 6 0.00 -0.01 -0.02 -0.04 0.03 0.01 -0.01 0.03 0.05 + 19 6 -0.08 -0.09 -0.15 -0.08 0.07 0.06 -0.08 -0.04 -0.07 + 20 6 0.11 0.09 0.15 -0.06 -0.06 -0.02 0.02 0.07 0.10 + 21 6 -0.07 -0.08 -0.12 -0.15 0.02 0.06 -0.14 -0.10 -0.16 + 22 1 -0.16 -0.17 -0.27 -0.07 0.15 0.08 -0.10 -0.06 -0.10 + 23 6 0.12 0.10 0.18 -0.12 -0.12 -0.02 -0.03 0.01 0.01 + 24 1 0.18 0.15 0.25 -0.02 -0.10 -0.05 0.08 0.13 0.19 + 25 6 0.03 0.02 0.05 -0.17 -0.08 0.02 -0.12 -0.08 -0.13 + 26 1 -0.14 -0.14 -0.23 -0.18 0.05 0.09 -0.20 -0.16 -0.27 + 27 1 0.20 0.18 0.31 -0.14 -0.20 -0.05 -0.01 0.03 0.05 + 28 1 0.05 0.03 0.07 -0.22 -0.13 0.02 -0.16 -0.13 -0.21 + 4 5 6 + A A A + Frequencies -- 114.1677 126.1311 148.8816 + Red. masses -- 5.5519 5.3152 5.0921 + Frc consts -- 0.0426 0.0498 0.0665 + IR Inten -- 0.3007 2.2431 0.8808 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.02 0.07 0.07 -0.01 0.00 0.28 0.04 0.13 -0.01 + 2 6 -0.04 0.04 -0.15 0.00 0.00 0.12 -0.09 0.08 0.10 + 3 6 -0.04 -0.04 -0.13 0.02 0.02 -0.18 -0.08 -0.08 0.06 + 4 8 0.07 0.00 0.24 -0.01 0.01 0.05 0.15 0.01 -0.13 + 5 6 0.03 -0.06 0.12 0.00 0.03 -0.23 0.06 -0.11 -0.09 + 6 1 0.06 -0.13 0.25 0.01 0.04 -0.41 0.13 -0.21 -0.19 + 7 6 -0.07 0.07 -0.19 0.02 -0.01 0.13 -0.11 0.11 0.08 + 8 6 -0.04 0.06 -0.13 -0.04 -0.02 0.02 -0.14 -0.01 0.02 + 9 6 -0.06 0.02 -0.12 0.08 0.00 0.14 0.01 0.16 0.05 + 10 6 0.03 -0.01 0.05 -0.04 -0.02 -0.10 -0.03 -0.10 -0.03 + 11 1 -0.05 0.10 -0.19 -0.10 -0.03 0.01 -0.25 -0.04 0.03 + 12 6 0.01 -0.05 0.07 0.10 0.00 0.05 0.13 0.07 0.00 + 13 1 -0.09 0.03 -0.18 0.11 0.01 0.21 0.02 0.27 0.07 + 14 6 0.07 -0.07 0.17 0.03 -0.01 -0.08 0.11 -0.06 -0.03 + 15 1 0.07 -0.02 0.12 -0.09 -0.02 -0.20 -0.06 -0.21 -0.06 + 16 1 0.04 -0.09 0.15 0.16 0.01 0.06 0.23 0.11 -0.02 + 17 1 0.14 -0.14 0.34 0.03 -0.01 -0.17 0.20 -0.13 -0.05 + 18 6 -0.07 -0.07 -0.16 0.01 0.02 -0.17 -0.11 -0.11 0.04 + 19 6 -0.06 -0.02 -0.10 -0.09 0.05 -0.15 -0.02 -0.15 0.01 + 20 6 -0.04 -0.07 -0.12 0.08 -0.03 -0.06 -0.13 -0.02 0.02 + 21 6 0.02 0.05 0.06 -0.13 0.03 -0.03 0.08 -0.07 -0.01 + 22 1 -0.08 -0.02 -0.14 -0.14 0.10 -0.23 -0.01 -0.25 0.02 + 23 6 0.03 0.00 0.04 0.05 -0.05 0.09 -0.03 0.08 0.00 + 24 1 -0.05 -0.11 -0.17 0.17 -0.06 -0.07 -0.22 0.01 0.02 + 25 6 0.07 0.08 0.15 -0.05 -0.02 0.10 0.08 0.06 0.00 + 26 1 0.04 0.10 0.13 -0.22 0.06 -0.02 0.16 -0.10 -0.02 + 27 1 0.06 0.01 0.09 0.12 -0.08 0.19 -0.04 0.17 -0.01 + 28 1 0.13 0.15 0.29 -0.07 -0.02 0.21 0.17 0.13 0.00 + 7 8 9 + A A A + Frequencies -- 248.7103 300.7191 307.3723 + Red. masses -- 4.7680 6.6077 5.0415 + Frc consts -- 0.1738 0.3521 0.2806 + IR Inten -- 0.5288 1.7583 2.0870 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 -0.01 -0.12 0.18 0.08 0.01 -0.01 -0.07 0.23 + 2 6 0.03 0.00 -0.04 0.04 0.00 -0.03 0.04 -0.06 0.08 + 3 6 -0.02 0.00 0.05 0.03 -0.03 -0.04 -0.01 -0.04 -0.01 + 4 8 0.00 -0.01 0.00 0.28 0.00 0.03 -0.01 -0.06 -0.01 + 5 6 0.00 0.00 0.11 0.20 -0.09 -0.01 0.01 -0.04 -0.21 + 6 1 -0.01 0.00 0.21 0.28 -0.22 0.03 0.01 -0.02 -0.42 + 7 6 0.13 -0.06 0.06 0.00 -0.07 -0.01 0.11 -0.05 -0.10 + 8 6 0.17 -0.02 0.11 0.00 -0.14 0.02 0.12 0.08 -0.13 + 9 6 0.14 -0.09 0.11 -0.05 -0.15 0.05 0.04 -0.04 -0.16 + 10 6 0.07 0.08 -0.01 -0.04 -0.12 0.00 0.08 0.13 -0.01 + 11 1 0.24 -0.02 0.14 -0.01 -0.17 0.06 0.21 0.14 -0.19 + 12 6 0.05 -0.01 0.03 -0.10 -0.13 0.01 -0.01 -0.01 -0.03 + 13 1 0.15 -0.14 0.14 -0.05 -0.24 0.06 0.01 -0.09 -0.21 + 14 6 -0.02 0.12 -0.10 -0.14 -0.11 -0.06 0.06 0.05 0.10 + 15 1 0.05 0.13 -0.05 -0.03 -0.08 0.02 0.10 0.20 0.01 + 16 1 0.00 -0.02 0.03 -0.09 -0.12 0.00 -0.10 -0.06 0.00 + 17 1 -0.12 0.21 -0.25 -0.19 -0.07 -0.12 0.06 0.05 0.25 + 18 6 -0.13 -0.07 -0.06 -0.02 0.06 0.00 -0.10 -0.05 0.10 + 19 6 -0.15 -0.11 -0.11 -0.07 0.15 0.07 -0.05 -0.06 0.11 + 20 6 -0.18 -0.04 -0.11 -0.03 0.16 0.03 -0.13 0.06 0.08 + 21 6 -0.05 -0.01 -0.02 -0.12 0.13 0.01 0.00 -0.02 0.02 + 22 1 -0.18 -0.16 -0.16 -0.06 0.23 0.08 -0.03 -0.10 0.14 + 23 6 -0.07 0.07 -0.01 -0.07 0.15 -0.01 -0.09 0.11 0.00 + 24 1 -0.25 -0.05 -0.14 -0.07 0.19 0.06 -0.23 0.10 0.11 + 25 6 0.03 0.13 0.11 -0.17 0.12 -0.07 -0.04 0.07 -0.05 + 26 1 0.00 -0.01 -0.02 -0.09 0.11 0.00 0.08 -0.06 -0.02 + 27 1 -0.05 0.12 0.03 -0.06 0.11 0.01 -0.11 0.17 -0.03 + 28 1 0.15 0.25 0.25 -0.22 0.07 -0.14 -0.02 0.08 -0.13 + 10 11 12 + A A A + Frequencies -- 353.8243 396.2161 412.3413 + Red. masses -- 5.5177 6.5640 3.1001 + Frc consts -- 0.4070 0.6071 0.3106 + IR Inten -- 0.4530 0.8902 0.1070 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.07 -0.05 0.02 -0.03 0.22 0.10 0.00 0.00 0.00 + 2 6 0.11 -0.03 0.23 -0.03 0.18 -0.05 0.00 0.00 0.00 + 3 6 0.12 0.10 0.27 0.00 0.16 -0.02 0.00 0.00 -0.01 + 4 8 0.01 0.04 -0.13 0.00 0.23 0.03 0.00 0.00 0.01 + 5 6 0.07 0.12 0.06 0.00 0.20 -0.11 0.00 0.00 0.00 + 6 1 0.03 0.20 -0.07 0.00 0.22 -0.22 0.00 0.00 0.00 + 7 6 0.04 -0.04 0.04 0.05 0.01 -0.12 0.00 0.00 0.00 + 8 6 -0.06 -0.01 -0.13 0.09 -0.12 -0.03 -0.06 0.06 -0.13 + 9 6 -0.09 0.00 -0.10 -0.02 -0.14 0.02 0.07 -0.06 0.13 + 10 6 -0.05 -0.04 -0.05 0.02 -0.08 0.01 0.07 -0.06 0.13 + 11 1 -0.12 0.02 -0.20 0.09 -0.16 0.04 -0.13 0.13 -0.26 + 12 6 -0.10 -0.03 -0.05 -0.09 -0.13 0.05 -0.06 0.06 -0.12 + 13 1 -0.13 -0.03 -0.16 -0.02 -0.30 0.03 0.14 -0.13 0.26 + 14 6 -0.01 -0.13 0.12 -0.16 -0.07 -0.07 0.00 0.00 0.00 + 15 1 -0.05 0.01 -0.06 0.07 0.00 0.10 0.13 -0.12 0.26 + 16 1 -0.11 0.00 -0.10 -0.07 -0.15 0.09 -0.13 0.13 -0.25 + 17 1 0.06 -0.20 0.28 -0.23 0.00 -0.13 0.00 0.00 0.00 + 18 6 0.07 0.06 0.03 -0.06 0.00 0.09 0.00 0.00 0.00 + 19 6 -0.07 -0.02 -0.13 0.04 -0.13 0.01 0.07 0.07 0.11 + 20 6 -0.03 -0.04 -0.14 -0.06 -0.11 0.07 -0.07 -0.08 -0.12 + 21 6 -0.07 0.00 -0.05 0.11 -0.11 -0.02 -0.07 -0.08 -0.11 + 22 1 -0.12 -0.02 -0.22 0.05 -0.28 0.03 0.15 0.15 0.24 + 23 6 -0.03 -0.03 -0.06 0.00 -0.07 0.01 0.07 0.07 0.11 + 24 1 -0.06 -0.09 -0.20 -0.05 -0.13 0.05 -0.15 -0.15 -0.24 + 25 6 0.05 0.10 0.14 0.15 -0.09 0.02 0.00 0.00 0.00 + 26 1 -0.11 -0.01 -0.08 0.11 -0.13 -0.04 -0.14 -0.15 -0.24 + 27 1 -0.04 -0.10 -0.08 -0.05 0.02 -0.06 0.15 0.14 0.24 + 28 1 0.13 0.18 0.32 0.20 -0.04 0.03 0.01 0.00 0.01 + 13 14 15 + A A A + Frequencies -- 416.9518 505.8193 510.6813 + Red. masses -- 3.1084 3.8327 5.7534 + Frc consts -- 0.3184 0.5778 0.8840 + IR Inten -- 0.0802 0.3968 3.5477 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.00 -0.01 0.05 -0.05 -0.07 0.10 0.11 + 2 6 0.00 0.00 0.00 0.00 0.05 0.04 -0.14 0.05 0.20 + 3 6 0.00 0.00 0.01 -0.02 0.04 -0.05 -0.14 -0.07 0.25 + 4 8 0.00 0.00 0.00 0.00 0.06 -0.01 0.04 0.01 -0.18 + 5 6 0.00 0.00 0.00 0.00 0.05 0.06 -0.05 -0.11 0.11 + 6 1 0.00 0.00 0.00 0.00 0.05 0.14 0.01 -0.20 -0.03 + 7 6 0.00 0.00 -0.01 0.13 -0.09 0.19 -0.03 0.01 -0.18 + 8 6 0.06 -0.06 0.12 0.03 -0.02 -0.02 0.08 -0.01 -0.05 + 9 6 -0.07 0.06 -0.14 0.00 -0.02 0.00 0.07 -0.07 -0.07 + 10 6 -0.07 0.06 -0.12 -0.04 0.03 -0.11 0.06 0.02 0.07 + 11 1 0.13 -0.13 0.26 -0.06 0.06 -0.19 0.21 -0.04 0.05 + 12 6 0.06 -0.06 0.12 -0.07 0.03 -0.09 0.02 -0.06 0.05 + 13 1 -0.14 0.13 -0.27 -0.10 0.02 -0.18 0.12 -0.17 0.03 + 14 6 0.00 -0.01 0.01 0.04 -0.09 0.14 -0.04 0.09 -0.07 + 15 1 -0.13 0.12 -0.25 -0.12 0.16 -0.28 0.14 0.01 0.22 + 16 1 0.12 -0.13 0.25 -0.16 0.12 -0.28 0.01 -0.16 0.20 + 17 1 0.00 -0.01 0.01 0.06 -0.11 0.20 -0.08 0.12 -0.07 + 18 6 0.01 0.00 0.01 -0.13 -0.10 -0.17 -0.03 -0.02 -0.19 + 19 6 0.08 0.08 0.12 0.01 -0.02 0.00 0.06 0.07 -0.09 + 20 6 -0.07 -0.08 -0.12 -0.02 -0.02 0.01 0.08 0.02 -0.07 + 21 6 -0.07 -0.07 -0.11 0.07 0.04 0.08 0.02 0.06 0.05 + 22 1 0.16 0.16 0.25 0.11 0.04 0.16 0.12 0.20 0.01 + 23 6 0.07 0.07 0.11 0.05 0.04 0.10 0.06 -0.01 0.07 + 24 1 -0.15 -0.16 -0.24 0.09 0.07 0.16 0.24 0.06 0.02 + 25 6 0.00 0.00 0.00 -0.05 -0.10 -0.12 -0.06 -0.09 -0.05 + 26 1 -0.14 -0.15 -0.24 0.17 0.14 0.24 0.01 0.18 0.20 + 27 1 0.15 0.14 0.23 0.14 0.17 0.25 0.16 0.01 0.22 + 28 1 0.00 0.00 0.00 -0.07 -0.12 -0.17 -0.09 -0.12 -0.05 + 16 17 18 + A A A + Frequencies -- 562.7841 612.6875 632.2112 + Red. masses -- 4.4081 4.9492 6.4157 + Frc consts -- 0.8226 1.0946 1.5108 + IR Inten -- 15.8389 1.8482 0.1039 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.08 -0.14 0.00 0.00 0.01 -0.27 0.00 0.01 0.04 + 2 6 0.16 -0.06 0.01 -0.02 0.00 0.09 0.00 0.00 -0.05 + 3 6 0.17 0.07 0.03 -0.03 -0.01 0.22 -0.01 0.00 0.04 + 4 8 -0.08 -0.02 -0.01 0.00 0.00 0.29 0.00 0.01 -0.02 + 5 6 0.05 0.14 0.00 0.01 -0.01 -0.25 -0.01 0.00 0.00 + 6 1 -0.05 0.32 -0.05 0.05 -0.01 -0.79 0.00 0.00 -0.03 + 7 6 -0.07 0.11 -0.09 0.00 -0.02 -0.01 -0.08 0.06 0.08 + 8 6 -0.06 0.03 -0.02 0.00 -0.03 -0.01 0.01 0.25 0.12 + 9 6 -0.07 0.08 0.01 0.04 0.00 -0.02 -0.25 -0.06 0.09 + 10 6 0.03 -0.08 0.07 -0.03 0.00 0.02 0.27 0.07 -0.11 + 11 1 -0.06 -0.07 0.14 0.04 -0.02 -0.01 -0.12 0.20 0.14 + 12 6 0.04 -0.02 0.10 0.00 0.02 0.01 0.00 -0.27 -0.13 + 13 1 0.00 0.02 0.15 0.04 -0.02 -0.01 -0.23 0.08 0.13 + 14 6 -0.07 0.01 -0.12 0.00 0.02 0.01 0.09 -0.06 -0.07 + 15 1 0.11 -0.17 0.23 -0.03 0.01 0.03 0.23 -0.07 -0.17 + 16 1 0.19 -0.06 0.24 -0.02 0.00 0.02 0.12 -0.20 -0.18 + 17 1 -0.05 0.00 -0.14 0.02 0.00 0.00 -0.16 0.12 0.14 + 18 6 -0.08 -0.12 -0.10 0.01 0.02 -0.05 0.04 0.03 -0.05 + 19 6 -0.07 -0.07 0.01 0.06 -0.01 -0.07 0.14 -0.03 -0.06 + 20 6 -0.06 -0.04 -0.03 0.00 0.06 -0.06 -0.01 0.14 -0.07 + 21 6 0.05 0.03 0.10 0.01 -0.04 0.05 0.01 -0.15 0.08 + 22 1 0.03 0.02 0.16 0.09 0.07 -0.03 0.13 0.04 -0.08 + 23 6 0.04 0.09 0.07 -0.05 0.01 0.05 -0.15 0.03 0.07 + 24 1 -0.02 0.09 0.15 0.09 0.06 -0.03 0.06 0.10 -0.09 + 25 6 -0.08 -0.03 -0.13 -0.03 -0.04 0.01 -0.04 -0.04 0.05 + 26 1 0.22 0.11 0.25 -0.02 0.02 0.12 -0.07 -0.11 0.11 + 27 1 0.15 0.21 0.24 -0.01 0.00 0.12 -0.13 -0.04 0.10 + 28 1 -0.07 -0.01 -0.13 0.03 0.01 -0.02 0.09 0.06 -0.08 + 19 20 21 + A A A + Frequencies -- 636.8276 680.7929 684.6767 + Red. masses -- 6.2393 4.6415 5.1543 + Frc consts -- 1.4908 1.2675 1.4236 + IR Inten -- 0.4101 5.4770 14.2377 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.02 -0.03 0.08 0.02 -0.02 -0.05 0.06 -0.05 0.03 + 2 6 0.04 -0.01 -0.07 0.00 -0.03 0.09 -0.02 -0.08 -0.03 + 3 6 0.04 0.01 -0.10 -0.03 0.03 -0.08 -0.02 0.08 -0.02 + 4 8 -0.01 0.00 -0.08 0.03 -0.01 0.01 0.06 0.01 -0.01 + 5 6 0.01 0.03 0.06 0.03 0.01 0.02 0.06 0.05 0.00 + 6 1 -0.02 0.06 0.26 0.04 -0.02 0.11 0.09 -0.01 0.10 + 7 6 0.05 -0.01 -0.03 0.08 -0.11 0.18 -0.10 -0.12 -0.02 + 8 6 -0.01 -0.14 -0.06 -0.07 0.07 -0.13 -0.11 0.02 0.08 + 9 6 0.12 0.06 -0.03 -0.06 0.05 -0.16 0.06 -0.09 -0.07 + 10 6 -0.15 -0.05 0.05 0.07 -0.07 0.17 -0.12 0.04 0.07 + 11 1 0.03 -0.12 -0.07 -0.16 0.19 -0.36 0.02 0.08 0.05 + 12 6 -0.01 0.17 0.08 0.09 -0.10 0.15 0.06 -0.07 -0.08 + 13 1 0.10 -0.02 -0.06 -0.16 0.16 -0.35 0.11 0.03 0.02 + 14 6 -0.05 0.01 0.04 -0.06 0.08 -0.13 0.10 0.12 0.01 + 15 1 -0.13 0.04 0.07 -0.02 0.00 -0.01 -0.15 -0.14 0.02 + 16 1 -0.05 0.15 0.09 -0.03 -0.03 -0.01 -0.08 -0.16 -0.01 + 17 1 0.08 -0.09 -0.09 -0.15 0.17 -0.30 0.13 0.10 0.03 + 18 6 0.07 0.04 -0.07 -0.11 0.03 -0.08 -0.01 0.19 0.13 + 19 6 0.22 -0.08 -0.07 0.07 0.09 0.01 -0.01 0.02 -0.17 + 20 6 -0.03 0.23 -0.11 -0.03 0.02 0.11 -0.15 -0.07 -0.02 + 21 6 0.02 -0.27 0.14 0.00 0.00 -0.12 0.12 0.13 0.04 + 22 1 0.18 0.03 -0.14 0.15 0.06 0.13 -0.08 -0.21 -0.30 + 23 6 -0.26 0.07 0.10 -0.11 -0.06 -0.01 -0.03 0.04 0.20 + 24 1 0.05 0.18 -0.15 0.09 0.03 0.16 -0.16 -0.25 -0.25 + 25 6 -0.07 -0.03 0.09 0.10 -0.04 0.06 0.04 -0.17 -0.08 + 26 1 -0.09 -0.24 0.15 -0.06 0.08 -0.03 -0.12 0.11 -0.06 + 27 1 -0.24 -0.07 0.14 -0.11 0.08 0.00 -0.18 0.08 -0.03 + 28 1 0.14 0.13 -0.17 0.15 0.00 0.11 -0.04 -0.25 -0.24 + 22 23 24 + A A A + Frequencies -- 689.6527 709.2156 720.5824 + Red. masses -- 3.1222 3.2463 3.8363 + Frc consts -- 0.8749 0.9620 1.1736 + IR Inten -- 18.5429 3.4163 19.8558 + Atom AN X Y Z X Y Z X Y Z + 1 7 -0.05 0.05 -0.01 0.01 -0.03 -0.07 -0.01 0.04 -0.11 + 2 6 -0.02 0.04 0.00 0.03 0.00 0.18 -0.02 0.00 0.27 + 3 6 -0.01 -0.05 -0.02 -0.03 -0.02 -0.12 0.03 0.00 -0.20 + 4 8 -0.01 0.01 0.01 -0.01 -0.07 0.01 0.01 0.10 0.02 + 5 6 -0.04 -0.05 -0.01 -0.01 -0.05 0.01 -0.01 0.05 0.02 + 6 1 -0.03 -0.07 0.03 -0.01 -0.08 0.18 -0.01 0.03 0.28 + 7 6 0.09 -0.01 0.10 0.05 0.11 -0.03 -0.05 -0.07 0.00 + 8 6 0.02 0.01 -0.09 0.10 -0.01 -0.06 -0.06 0.03 0.01 + 9 6 -0.04 0.05 -0.04 -0.05 0.07 0.06 0.02 -0.07 -0.09 + 10 6 0.08 -0.05 0.05 0.09 -0.01 -0.10 -0.06 0.04 0.02 + 11 1 -0.11 0.09 -0.26 0.12 -0.18 0.21 0.13 -0.04 0.22 + 12 6 0.01 -0.02 0.10 -0.07 0.08 0.03 0.02 -0.09 -0.08 + 13 1 -0.15 0.10 -0.24 0.04 -0.14 0.24 0.17 -0.13 0.19 + 14 6 -0.06 -0.02 -0.05 -0.08 -0.10 -0.02 0.04 0.09 -0.03 + 15 1 0.01 0.11 -0.10 0.26 0.02 0.20 0.06 -0.20 0.27 + 16 1 -0.03 0.09 -0.09 0.20 0.03 0.23 0.05 -0.29 0.24 + 17 1 -0.16 0.07 -0.22 0.03 -0.21 0.26 0.17 -0.04 0.32 + 18 6 0.13 0.02 0.12 -0.04 0.08 0.02 0.04 -0.08 -0.02 + 19 6 -0.06 -0.08 -0.03 0.03 0.06 -0.05 -0.01 -0.07 0.09 + 20 6 0.02 -0.02 -0.12 -0.07 -0.01 0.05 0.06 0.03 -0.02 + 21 6 0.03 0.02 0.14 0.05 0.07 -0.03 -0.03 -0.09 0.07 + 22 1 -0.22 -0.16 -0.29 -0.04 -0.12 -0.18 -0.10 -0.06 -0.04 + 23 6 0.11 0.08 0.05 -0.06 0.00 0.09 0.05 0.03 -0.05 + 24 1 -0.18 -0.14 -0.32 -0.10 -0.16 -0.14 -0.06 0.02 -0.08 + 25 6 -0.10 0.02 -0.06 0.07 -0.07 0.01 -0.05 0.09 0.01 + 26 1 -0.03 -0.15 -0.09 -0.16 0.02 -0.16 0.03 -0.21 -0.07 + 27 1 0.01 -0.15 -0.11 -0.20 -0.01 -0.14 0.02 -0.14 -0.11 + 28 1 -0.22 -0.11 -0.26 -0.04 -0.18 -0.18 -0.10 0.03 -0.13 + 25 26 27 + A A A + Frequencies -- 763.0959 773.0075 823.6334 + Red. masses -- 1.5221 1.9151 1.4646 + Frc consts -- 0.5222 0.6742 0.5854 + IR Inten -- 70.5666 18.9521 11.8261 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.02 -0.01 0.00 0.02 -0.01 -0.04 0.00 0.00 0.01 + 2 6 0.02 -0.01 0.01 0.00 -0.01 0.16 0.00 0.00 -0.01 + 3 6 0.01 0.01 0.04 0.01 0.00 -0.09 0.00 0.00 0.09 + 4 8 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.02 + 5 6 0.01 0.03 0.02 0.00 0.00 -0.01 0.01 0.00 -0.18 + 6 1 0.00 0.07 -0.15 -0.02 0.00 0.21 -0.05 -0.03 0.97 + 7 6 -0.03 0.02 -0.05 -0.07 0.06 -0.13 0.00 0.00 0.00 + 8 6 0.00 -0.01 0.03 0.03 -0.02 0.04 0.00 0.00 0.00 + 9 6 0.01 -0.02 0.02 0.02 -0.03 0.05 0.00 0.00 0.00 + 10 6 -0.01 0.00 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 + 11 1 -0.04 0.04 -0.06 -0.06 0.07 -0.14 0.00 0.00 0.00 + 12 6 0.01 -0.01 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 + 13 1 -0.04 0.04 -0.08 -0.09 0.08 -0.16 0.00 0.00 0.00 + 14 6 0.02 -0.01 0.03 0.03 -0.04 0.07 0.00 0.00 0.00 + 15 1 -0.09 0.06 -0.15 -0.16 0.18 -0.35 0.00 0.00 0.00 + 16 1 -0.09 0.07 -0.16 -0.19 0.17 -0.36 0.00 0.00 0.01 + 17 1 -0.09 0.10 -0.19 -0.25 0.23 -0.45 0.01 0.00 0.01 + 18 6 -0.07 -0.07 -0.11 0.03 0.03 0.04 -0.02 -0.01 -0.02 + 19 6 0.02 0.03 0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 + 20 6 0.02 0.02 0.05 -0.02 -0.01 -0.01 0.01 0.00 0.00 + 21 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 + 22 1 -0.11 -0.11 -0.16 0.04 0.03 0.06 0.01 0.01 0.02 + 23 6 0.01 0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 + 24 1 -0.10 -0.11 -0.15 0.03 0.04 0.06 0.00 0.00 0.00 + 25 6 0.04 0.04 0.06 -0.01 -0.02 -0.02 0.01 0.00 0.01 + 26 1 -0.20 -0.21 -0.33 0.08 0.07 0.12 -0.02 -0.01 -0.02 + 27 1 -0.20 -0.20 -0.33 0.06 0.09 0.13 -0.01 -0.04 -0.04 + 28 1 -0.26 -0.26 -0.42 0.12 0.11 0.16 -0.05 -0.05 -0.06 + 28 29 30 + A A A + Frequencies -- 855.1441 857.6604 908.1280 + Red. masses -- 1.2470 1.2445 4.8144 + Frc consts -- 0.5373 0.5393 2.3393 + IR Inten -- 0.3746 0.8758 40.5451 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.01 0.01 0.00 0.00 0.00 0.00 -0.11 -0.23 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.14 -0.03 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.02 + 4 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.15 0.36 0.01 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.02 -0.01 + 6 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.22 -0.57 0.00 + 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 + 8 6 0.00 0.00 0.00 0.03 -0.03 0.06 -0.01 0.02 -0.04 + 9 6 0.00 0.00 0.00 -0.03 0.03 -0.06 -0.04 0.05 -0.01 + 10 6 0.00 0.00 0.00 0.03 -0.03 0.06 0.05 0.00 -0.02 + 11 1 0.01 -0.01 0.03 -0.20 0.20 -0.40 0.14 -0.13 0.25 + 12 6 0.00 0.00 0.00 -0.03 0.03 -0.06 -0.01 0.06 0.04 + 13 1 -0.01 0.01 -0.02 0.21 -0.21 0.41 0.10 -0.09 0.26 + 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.04 + 15 1 0.01 -0.01 0.03 -0.20 0.20 -0.40 0.03 0.06 -0.06 + 16 1 -0.02 0.01 -0.03 0.20 -0.19 0.39 0.02 0.14 -0.05 + 17 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.13 0.10 -0.30 + 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 + 19 6 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 + 20 6 -0.04 -0.04 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 + 21 6 0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.02 0.00 + 22 1 -0.24 -0.25 -0.39 -0.02 -0.02 -0.03 0.00 0.00 0.00 + 23 6 -0.03 -0.03 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.00 + 24 1 0.25 0.25 0.38 0.02 0.02 0.02 0.01 0.02 0.04 + 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 + 26 1 -0.21 -0.21 -0.35 -0.01 -0.01 -0.02 -0.03 0.00 -0.04 + 27 1 0.21 0.22 0.35 0.01 0.01 0.02 0.01 0.04 0.04 + 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 + 31 32 33 + A A A + Frequencies -- 913.7581 922.2569 943.8677 + Red. masses -- 1.3350 1.4639 7.8083 + Frc consts -- 0.6567 0.7336 4.0986 + IR Inten -- 2.1337 4.6260 5.0299 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.01 0.00 0.00 -0.03 0.04 0.00 0.51 0.15 0.02 + 2 6 0.01 0.00 -0.01 -0.02 0.03 -0.02 0.14 -0.05 -0.02 + 3 6 0.00 0.00 0.02 0.01 0.02 0.00 -0.09 -0.17 0.01 + 4 8 -0.01 0.00 0.00 -0.01 -0.07 0.00 -0.20 0.13 0.00 + 5 6 0.00 0.01 -0.01 0.04 0.01 0.00 -0.34 -0.08 -0.02 + 6 1 0.00 0.01 0.02 -0.02 0.10 0.00 -0.31 -0.18 -0.03 + 7 6 0.00 0.00 0.00 0.03 -0.01 0.04 0.04 0.01 0.04 + 8 6 0.00 0.00 0.00 -0.04 0.03 -0.07 -0.01 0.00 0.00 + 9 6 0.00 0.00 -0.01 -0.04 0.03 -0.08 -0.01 0.01 -0.06 + 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 -0.01 + 11 1 0.01 -0.01 0.03 0.21 -0.23 0.45 0.06 -0.01 0.05 + 12 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.04 0.01 + 13 1 0.02 -0.02 0.03 0.25 -0.25 0.47 0.16 -0.17 0.26 + 14 6 0.00 0.00 0.01 0.05 -0.03 0.08 0.02 -0.01 0.02 + 15 1 0.00 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.11 0.16 + 16 1 -0.01 0.01 -0.02 -0.06 0.03 -0.09 -0.10 0.03 -0.17 + 17 1 -0.01 0.01 -0.03 -0.22 0.22 -0.44 -0.04 0.05 -0.14 + 18 6 -0.02 -0.02 -0.04 0.00 0.01 0.00 0.03 -0.03 0.01 + 19 6 0.04 0.04 0.06 0.00 0.00 0.00 0.01 0.02 0.00 + 20 6 0.04 0.05 0.07 0.00 0.00 -0.01 -0.02 -0.01 -0.01 + 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.06 + 22 1 -0.25 -0.26 -0.40 0.01 0.01 0.02 -0.03 -0.01 -0.06 + 23 6 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 0.04 + 24 1 -0.28 -0.29 -0.45 0.03 0.02 0.03 0.04 0.08 0.12 + 25 6 -0.04 -0.05 -0.07 0.00 0.00 0.00 0.01 -0.01 0.01 + 26 1 0.03 0.03 0.04 0.01 0.00 0.02 0.05 0.16 0.13 + 27 1 0.06 0.05 0.09 -0.01 -0.02 -0.02 -0.11 -0.05 -0.11 + 28 1 0.25 0.25 0.41 -0.02 -0.01 -0.02 -0.03 -0.05 -0.02 + 34 35 36 + A A A + Frequencies -- 949.9066 954.3129 962.4009 + Red. masses -- 1.3434 1.3459 1.1618 + Frc consts -- 0.7142 0.7222 0.6340 + IR Inten -- 0.7437 0.3289 0.2596 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.03 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 + 4 8 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 + 5 6 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 + 6 1 -0.02 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 + 7 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 + 8 6 0.00 0.00 -0.01 -0.04 0.03 -0.07 0.00 0.00 0.00 + 9 6 0.00 0.00 0.00 0.03 -0.03 0.06 0.00 0.00 0.00 + 10 6 0.00 0.00 0.00 0.03 -0.03 0.07 0.00 0.00 0.00 + 11 1 0.02 -0.02 0.04 0.19 -0.20 0.40 0.00 0.01 -0.01 + 12 6 0.00 0.00 -0.01 -0.04 0.03 -0.08 0.00 0.00 0.00 + 13 1 0.00 0.00 -0.01 -0.20 0.19 -0.39 0.00 -0.01 0.01 + 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 + 15 1 -0.01 0.00 -0.01 -0.18 0.17 -0.34 0.01 -0.01 0.02 + 16 1 0.02 -0.02 0.03 0.23 -0.24 0.45 0.00 0.00 0.00 + 17 1 -0.01 0.01 -0.03 -0.05 0.05 -0.09 0.00 0.00 -0.01 + 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.02 + 19 6 -0.04 -0.04 -0.06 0.01 0.00 0.00 -0.01 -0.01 -0.02 + 20 6 0.03 0.04 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 + 21 6 0.04 0.04 0.06 0.00 0.00 -0.01 0.03 0.03 0.05 + 22 1 0.21 0.22 0.35 -0.01 -0.02 -0.03 0.14 0.14 0.22 + 23 6 -0.04 -0.05 -0.07 0.00 0.00 0.01 0.02 0.02 0.04 + 24 1 -0.22 -0.21 -0.33 0.01 0.02 0.03 0.10 0.09 0.15 + 25 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.06 + 26 1 -0.22 -0.21 -0.34 0.01 0.02 0.01 -0.26 -0.27 -0.43 + 27 1 0.27 0.27 0.43 -0.03 -0.02 -0.04 -0.21 -0.21 -0.34 + 28 1 -0.05 -0.06 -0.08 0.01 0.01 0.02 0.26 0.27 0.43 + 37 38 39 + A A A + Frequencies -- 963.7523 992.9477 1020.8006 + Red. masses -- 1.1615 8.1670 6.2523 + Frc consts -- 0.6356 4.7443 3.8386 + IR Inten -- 0.1428 16.7615 0.2137 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.00 -0.25 0.06 -0.01 0.01 0.01 0.00 + 2 6 0.00 0.00 0.00 0.19 0.20 0.01 -0.01 0.00 0.00 + 3 6 0.00 0.00 0.00 0.30 -0.19 0.01 0.00 0.00 0.00 + 4 8 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 -0.08 -0.16 -0.01 0.00 0.01 0.00 + 6 1 0.00 0.00 0.00 -0.15 -0.04 0.00 -0.01 0.01 0.02 + 7 6 0.01 -0.01 0.02 0.13 0.16 -0.01 0.00 0.00 0.00 + 8 6 0.01 -0.01 0.02 -0.03 0.01 0.04 0.01 -0.04 -0.02 + 9 6 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.04 0.00 0.02 + 10 6 -0.03 0.03 -0.06 -0.18 0.00 0.08 0.00 0.00 0.00 + 11 1 -0.12 0.13 -0.26 -0.12 0.04 -0.04 0.01 -0.04 -0.03 + 12 6 -0.02 0.02 -0.04 0.04 -0.16 -0.09 0.00 0.00 0.00 + 13 1 -0.09 0.09 -0.17 0.03 -0.09 0.00 -0.03 0.00 0.03 + 14 6 0.03 -0.03 0.06 0.02 0.02 0.00 0.03 0.03 0.00 + 15 1 0.24 -0.23 0.46 -0.19 -0.11 0.09 0.01 0.00 0.00 + 16 1 0.19 -0.18 0.36 -0.04 -0.19 -0.10 -0.01 0.00 0.00 + 17 1 -0.24 0.22 -0.46 0.02 0.00 -0.01 0.03 0.04 0.01 + 18 6 0.00 0.00 0.00 0.18 -0.20 0.01 -0.01 0.01 0.00 + 19 6 0.00 0.00 0.00 0.02 0.03 -0.03 0.33 0.02 -0.22 + 20 6 0.00 0.00 0.00 -0.03 -0.02 0.04 -0.07 -0.31 0.24 + 21 6 0.00 0.00 0.00 0.04 0.20 -0.14 -0.01 -0.03 0.03 + 22 1 -0.01 -0.01 -0.01 0.02 0.09 -0.06 0.33 0.05 -0.25 + 23 6 0.00 0.00 0.00 -0.23 0.01 0.13 0.03 0.00 -0.03 + 24 1 0.00 0.00 0.00 -0.09 -0.04 0.03 -0.13 -0.32 0.24 + 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.26 0.29 -0.02 + 26 1 0.01 0.01 0.01 -0.05 0.25 -0.13 -0.02 -0.01 0.02 + 27 1 0.00 0.00 0.00 -0.28 0.13 0.09 0.03 0.03 0.00 + 28 1 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.27 0.30 -0.03 + 40 41 42 + A A A + Frequencies -- 1021.3225 1054.9802 1064.7833 + Red. masses -- 6.2601 2.9028 2.0029 + Frc consts -- 3.8473 1.9035 1.3380 + IR Inten -- 0.3256 2.4988 1.2559 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.00 0.02 0.03 0.00 0.02 -0.02 0.00 + 2 6 0.00 0.00 0.00 -0.05 -0.02 0.00 -0.03 -0.03 0.00 + 3 6 0.00 0.00 0.00 0.03 -0.01 0.00 -0.05 0.03 0.00 + 4 8 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.03 0.00 + 6 1 -0.01 0.00 0.00 -0.04 0.13 0.01 0.03 0.00 0.00 + 7 6 0.00 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00 + 8 6 -0.11 0.32 0.21 -0.06 0.00 0.03 0.05 -0.01 -0.03 + 9 6 0.35 -0.02 -0.19 0.02 -0.06 -0.04 -0.01 0.05 0.03 + 10 6 0.03 0.00 -0.02 0.16 -0.06 -0.11 -0.06 0.05 0.06 + 11 1 -0.11 0.33 0.23 -0.26 -0.11 0.09 0.24 0.08 -0.07 + 12 6 -0.01 0.03 0.02 -0.09 0.12 0.11 0.06 -0.05 -0.06 + 13 1 0.35 -0.06 -0.21 -0.03 -0.25 -0.11 0.04 0.25 0.12 + 14 6 -0.25 -0.30 -0.02 0.06 0.08 0.01 -0.05 -0.06 0.00 + 15 1 0.01 -0.02 -0.01 0.11 -0.31 -0.20 -0.01 0.29 0.14 + 16 1 -0.01 0.02 0.01 -0.36 0.00 0.19 0.29 0.05 -0.12 + 17 1 -0.25 -0.32 -0.03 0.06 0.10 0.02 -0.07 -0.06 0.00 + 18 6 0.00 0.00 0.00 0.04 -0.05 0.00 -0.02 0.02 0.00 + 19 6 0.03 0.00 -0.03 -0.01 -0.04 0.03 -0.01 -0.06 0.04 + 20 6 -0.01 -0.03 0.03 0.05 0.00 -0.03 0.06 0.01 -0.04 + 21 6 0.00 0.00 0.00 0.06 0.10 -0.10 0.07 0.06 -0.08 + 22 1 0.04 0.01 -0.02 0.04 -0.20 0.10 0.07 -0.30 0.15 + 23 6 0.01 0.00 0.00 -0.12 -0.04 0.10 -0.07 -0.06 0.08 + 24 1 -0.02 -0.04 0.02 0.21 -0.09 -0.09 0.29 -0.10 -0.11 + 25 6 -0.03 0.03 0.00 -0.05 0.06 -0.01 -0.07 0.08 0.00 + 26 1 -0.01 0.00 0.00 0.28 0.00 -0.17 0.34 -0.06 -0.17 + 27 1 0.00 0.00 0.00 -0.06 -0.24 0.19 0.02 -0.34 0.20 + 28 1 -0.03 0.03 0.00 -0.06 0.07 -0.01 -0.09 0.08 0.00 + 43 44 45 + A A A + Frequencies -- 1109.0648 1113.1152 1119.5365 + Red. masses -- 2.0849 1.6226 1.9078 + Frc consts -- 1.5110 1.1845 1.4089 + IR Inten -- 0.5373 4.8887 1.3025 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.05 0.00 + 2 6 -0.09 -0.04 -0.01 0.01 0.01 0.00 -0.07 -0.04 0.01 + 3 6 0.06 -0.03 0.01 -0.01 0.02 0.01 0.04 -0.03 -0.01 + 4 8 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 + 5 6 0.04 0.01 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00 + 6 1 -0.06 0.19 0.01 0.03 -0.11 0.02 -0.09 0.24 0.00 + 7 6 -0.11 -0.08 0.03 0.03 0.01 -0.01 -0.05 -0.12 -0.02 + 8 6 0.00 -0.08 -0.04 0.01 0.04 0.01 0.05 0.07 0.01 + 9 6 0.05 0.05 0.00 -0.04 -0.03 0.01 -0.09 -0.04 0.03 + 10 6 0.08 0.04 -0.02 -0.04 -0.01 0.01 -0.03 0.01 0.02 + 11 1 -0.04 -0.12 -0.02 0.12 0.09 -0.01 0.50 0.27 -0.09 + 12 6 0.02 -0.01 -0.02 0.00 0.02 0.01 0.01 0.10 0.04 + 13 1 0.16 0.43 0.16 -0.08 -0.18 -0.06 -0.13 -0.18 -0.02 + 14 6 -0.07 -0.01 0.03 0.03 -0.01 -0.02 0.03 -0.06 -0.04 + 15 1 0.17 0.36 0.09 -0.07 -0.13 -0.03 -0.04 -0.04 0.00 + 16 1 0.03 -0.01 -0.02 0.06 0.05 0.00 0.31 0.24 -0.04 + 17 1 -0.27 0.15 0.21 0.14 -0.10 -0.12 0.27 -0.25 -0.27 + 18 6 0.09 -0.07 -0.02 0.01 0.06 -0.04 0.06 -0.08 0.01 + 19 6 -0.04 0.04 0.00 -0.09 0.05 0.03 0.03 0.00 -0.01 + 20 6 0.00 -0.05 0.03 0.04 -0.09 0.03 -0.02 0.01 0.00 + 21 6 -0.02 0.00 0.01 0.01 -0.07 0.04 -0.01 0.04 -0.02 + 22 1 -0.13 0.32 -0.13 -0.19 0.31 -0.09 0.01 0.05 -0.05 + 23 6 -0.06 0.03 0.02 -0.06 0.01 0.03 -0.01 0.02 0.00 + 24 1 0.01 -0.08 0.02 0.41 -0.27 -0.10 -0.20 0.09 0.06 + 25 6 0.05 -0.01 -0.03 0.04 0.05 -0.05 0.01 -0.03 0.01 + 26 1 -0.04 0.01 0.02 0.25 -0.19 -0.03 -0.14 0.10 0.02 + 27 1 -0.15 0.27 -0.08 -0.12 0.18 -0.03 -0.04 0.08 -0.03 + 28 1 0.18 0.09 -0.17 0.29 0.25 -0.34 -0.04 -0.07 0.07 + 46 47 48 + A A A + Frequencies -- 1164.7581 1195.1352 1195.7709 + Red. masses -- 2.6626 1.0927 1.0926 + Frc consts -- 2.1283 0.9196 0.9205 + IR Inten -- 32.8832 0.0216 0.0058 + Atom AN X Y Z X Y Z X Y Z + 1 7 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 8 0.23 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 -0.24 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 6 1 -0.61 0.70 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 + 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 + 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.01 + 11 1 -0.02 -0.01 0.00 0.02 0.01 -0.01 -0.16 -0.07 0.04 + 12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.02 0.01 + 13 1 0.01 0.05 0.01 -0.01 -0.03 -0.01 0.03 0.14 0.06 + 14 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.03 -0.04 + 15 1 0.01 0.02 0.01 -0.02 -0.08 -0.03 0.11 0.45 0.16 + 16 1 0.00 0.00 0.00 0.08 0.04 -0.02 -0.42 -0.20 0.11 + 17 1 -0.02 0.01 0.02 -0.08 0.06 0.07 0.43 -0.33 -0.38 + 18 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 20 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 + 21 6 0.00 0.00 0.00 0.03 -0.02 -0.01 0.01 0.00 0.00 + 22 1 -0.01 -0.01 0.00 -0.04 0.13 -0.06 -0.01 0.02 -0.01 + 23 6 0.00 0.00 0.00 -0.01 0.04 -0.02 0.00 0.01 0.00 + 24 1 -0.01 -0.01 -0.01 0.16 -0.07 -0.06 0.03 -0.01 -0.01 + 25 6 0.00 0.00 0.00 -0.04 -0.03 0.04 -0.01 -0.01 0.01 + 26 1 0.02 -0.02 -0.01 0.40 -0.19 -0.13 0.07 -0.03 -0.02 + 27 1 0.01 -0.01 0.01 -0.14 0.44 -0.19 -0.03 0.08 -0.04 + 28 1 0.00 0.00 0.00 -0.39 -0.32 0.43 -0.07 -0.06 0.08 + 49 50 51 + A A A + Frequencies -- 1217.7535 1219.8353 1284.1652 + Red. masses -- 1.1374 1.1401 2.8661 + Frc consts -- 0.9938 0.9995 2.7847 + IR Inten -- 1.5349 1.3088 1.7507 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.10 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.04 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.11 0.01 + 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.04 -0.01 + 6 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.21 -0.71 -0.01 + 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.14 -0.02 + 8 6 -0.02 -0.01 0.01 0.05 0.02 -0.02 -0.03 -0.02 0.01 + 9 6 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.02 -0.02 0.00 + 10 6 0.00 0.02 0.01 -0.01 -0.04 -0.01 0.05 0.02 -0.02 + 11 1 -0.16 -0.07 0.04 0.42 0.19 -0.11 0.13 0.05 -0.04 + 12 6 0.02 0.01 0.00 -0.04 -0.02 0.01 0.00 0.05 0.02 + 13 1 -0.04 -0.16 -0.06 0.11 0.43 0.17 0.04 0.23 0.09 + 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 + 15 1 0.04 0.15 0.06 -0.10 -0.40 -0.15 0.08 0.13 0.02 + 16 1 0.15 0.07 -0.04 -0.41 -0.20 0.11 0.14 0.12 -0.01 + 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 + 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.07 + 19 6 -0.02 0.05 -0.02 -0.01 0.02 -0.01 -0.01 -0.01 0.02 + 20 6 -0.05 0.02 0.02 -0.02 0.01 0.01 -0.04 0.01 0.02 + 21 6 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.02 0.02 + 22 1 -0.14 0.42 -0.19 -0.05 0.16 -0.07 0.06 -0.29 0.12 + 23 6 0.01 -0.04 0.02 0.00 -0.01 0.01 0.02 -0.02 0.00 + 24 1 -0.40 0.19 0.14 -0.15 0.07 0.05 -0.12 0.04 0.04 + 25 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 + 26 1 0.42 -0.20 -0.13 0.16 -0.08 -0.05 0.11 -0.08 -0.02 + 27 1 0.12 -0.38 0.16 0.04 -0.14 0.06 0.02 -0.01 -0.01 + 28 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.04 -0.03 0.04 + 52 53 54 + A A A + Frequencies -- 1331.7543 1348.7689 1355.6703 + Red. masses -- 2.9219 1.9778 2.0179 + Frc consts -- 3.0533 2.1199 2.1851 + IR Inten -- 11.8570 5.6185 1.1009 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.04 -0.04 0.00 -0.02 0.05 0.00 0.00 -0.01 0.00 + 2 6 -0.10 -0.02 0.00 0.07 -0.03 0.01 0.02 0.04 -0.01 + 3 6 -0.10 0.14 0.00 -0.06 0.02 -0.01 0.04 0.03 -0.01 + 4 8 0.05 -0.09 0.00 0.00 -0.03 0.00 0.01 -0.03 0.00 + 5 6 -0.09 0.17 0.00 -0.01 0.06 0.00 -0.05 0.03 0.00 + 6 1 0.35 -0.57 0.01 0.14 -0.19 0.00 0.08 -0.20 0.00 + 7 6 0.02 0.09 0.03 0.10 -0.11 -0.10 -0.11 0.04 0.07 + 8 6 0.03 0.01 -0.01 -0.03 0.01 0.02 0.01 -0.01 -0.01 + 9 6 0.01 0.01 0.00 -0.02 0.02 0.02 0.01 -0.03 -0.02 + 10 6 -0.02 -0.02 0.00 0.01 0.07 0.03 0.01 -0.06 -0.03 + 11 1 0.00 0.00 0.00 -0.38 -0.15 0.11 0.31 0.12 -0.09 + 12 6 0.02 -0.02 -0.02 -0.07 -0.01 0.03 0.06 0.03 -0.02 + 13 1 -0.04 -0.21 -0.08 0.08 0.45 0.18 -0.04 -0.23 -0.10 + 14 6 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 + 15 1 -0.03 -0.02 0.00 -0.07 -0.25 -0.08 0.08 0.24 0.08 + 16 1 -0.10 -0.08 0.01 0.26 0.15 -0.06 -0.16 -0.08 0.04 + 17 1 0.01 -0.01 -0.01 0.05 -0.04 -0.05 -0.04 0.04 0.04 + 18 6 0.17 -0.12 -0.04 -0.03 -0.09 0.07 -0.11 -0.09 0.11 + 19 6 0.02 -0.07 0.03 0.02 0.00 -0.01 0.01 0.03 -0.02 + 20 6 0.03 -0.03 0.00 0.03 0.00 -0.02 0.03 0.01 -0.02 + 21 6 -0.03 0.06 -0.02 0.04 0.00 -0.03 0.08 -0.02 -0.03 + 22 1 -0.03 0.11 -0.05 -0.08 0.33 -0.15 -0.10 0.37 -0.18 + 23 6 -0.05 -0.02 0.04 -0.02 0.04 -0.02 -0.01 0.08 -0.04 + 24 1 -0.37 0.15 0.14 0.19 -0.08 -0.07 0.36 -0.15 -0.14 + 25 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.02 + 26 1 -0.09 0.10 -0.01 -0.20 0.12 0.05 -0.27 0.15 0.08 + 27 1 -0.15 0.26 -0.08 0.04 -0.12 0.06 0.11 -0.28 0.11 + 28 1 0.00 0.01 0.00 -0.04 -0.03 0.04 -0.06 -0.05 0.07 + 55 56 57 + A A A + Frequencies -- 1380.8989 1383.8745 1422.2075 + Red. masses -- 2.7210 2.9803 4.6288 + Frc consts -- 3.0570 3.3629 5.5162 + IR Inten -- 0.3902 0.5076 47.4761 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.13 0.18 0.00 + 2 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.35 -0.14 0.00 + 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.23 -0.12 0.00 + 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 + 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.09 0.12 0.01 + 6 1 0.01 -0.04 0.00 0.00 0.02 0.00 0.20 -0.02 0.00 + 7 6 0.00 0.00 0.00 -0.07 0.05 0.06 -0.07 -0.02 0.00 + 8 6 0.02 0.01 -0.01 0.18 0.10 -0.05 -0.04 0.00 0.02 + 9 6 -0.01 -0.02 -0.01 -0.06 -0.19 -0.07 -0.03 -0.03 0.00 + 10 6 0.00 -0.01 0.00 -0.03 -0.11 -0.04 -0.01 -0.10 -0.04 + 11 1 -0.09 -0.04 0.03 -0.47 -0.20 0.13 0.24 0.15 -0.07 + 12 6 0.01 0.00 0.00 0.11 0.06 -0.03 0.08 0.07 -0.01 + 13 1 0.02 0.09 0.04 0.11 0.49 0.19 -0.03 -0.01 -0.01 + 14 6 -0.02 0.01 0.01 -0.14 0.10 0.12 0.01 0.00 -0.01 + 15 1 -0.01 -0.05 -0.02 -0.05 -0.17 -0.06 0.12 0.42 0.14 + 16 1 0.04 0.02 -0.01 0.15 0.07 -0.03 -0.24 -0.08 0.08 + 17 1 0.04 -0.04 -0.04 0.28 -0.22 -0.25 -0.21 0.17 0.18 + 18 6 -0.05 -0.04 0.06 0.01 0.02 -0.01 0.03 0.00 0.00 + 19 6 -0.06 0.17 -0.07 0.01 -0.02 0.01 0.01 0.00 -0.01 + 20 6 0.18 -0.09 -0.05 -0.03 0.01 0.01 0.01 0.00 -0.02 + 21 6 0.10 -0.05 -0.03 -0.02 0.01 0.01 -0.05 0.03 0.01 + 22 1 0.13 -0.46 0.20 -0.01 0.04 -0.01 0.04 -0.06 0.03 + 23 6 -0.04 0.10 -0.04 0.01 -0.02 0.01 0.02 -0.05 0.02 + 24 1 -0.46 0.21 0.15 0.05 -0.02 -0.02 -0.11 0.08 0.04 + 25 6 -0.12 -0.09 0.13 0.02 0.01 -0.02 -0.01 0.00 0.01 + 26 1 0.16 -0.08 -0.05 -0.01 0.00 0.00 0.16 -0.06 -0.06 + 27 1 -0.07 0.18 -0.07 0.01 -0.02 0.01 -0.07 0.22 -0.09 + 28 1 0.25 0.20 -0.28 -0.03 -0.03 0.03 0.12 0.10 -0.14 + 58 59 60 + A A A + Frequencies -- 1483.6620 1502.8795 1504.9545 + Red. masses -- 3.0433 2.5185 2.4604 + Frc consts -- 3.9469 3.3515 3.2832 + IR Inten -- 19.2184 4.9264 7.7581 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.03 -0.13 0.00 -0.02 0.07 0.00 -0.04 0.05 0.00 + 2 6 0.09 0.26 0.00 -0.06 -0.13 -0.01 0.07 -0.06 -0.01 + 3 6 -0.09 0.02 -0.01 0.10 -0.03 -0.01 -0.04 -0.05 0.01 + 4 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 + 5 6 0.00 -0.03 0.00 -0.02 0.06 0.00 0.02 0.05 0.00 + 6 1 -0.05 0.06 0.00 0.09 -0.13 0.00 0.07 -0.02 0.00 + 7 6 -0.07 -0.02 0.03 -0.02 0.03 0.03 -0.10 0.08 0.08 + 8 6 -0.08 -0.06 0.01 0.04 -0.02 -0.03 -0.02 -0.09 -0.03 + 9 6 0.03 -0.06 -0.05 0.03 0.06 0.01 0.09 0.04 -0.02 + 10 6 0.06 0.02 -0.02 0.01 0.06 0.03 0.09 0.10 0.01 + 11 1 0.32 0.11 -0.09 -0.11 -0.09 0.00 0.20 0.00 -0.11 + 12 6 -0.09 -0.03 0.03 0.01 -0.04 -0.02 -0.08 -0.10 -0.01 + 13 1 0.11 0.21 0.05 -0.04 -0.24 -0.10 0.05 -0.19 -0.12 + 14 6 0.00 0.05 0.02 -0.04 0.00 0.02 -0.07 0.05 0.06 + 15 1 0.08 0.04 -0.02 -0.07 -0.26 -0.09 -0.01 -0.34 -0.16 + 16 1 0.38 0.20 -0.10 -0.03 -0.07 -0.02 0.34 0.08 -0.13 + 17 1 0.20 -0.10 -0.15 0.09 -0.12 -0.10 0.37 -0.28 -0.32 + 18 6 -0.03 -0.04 0.05 -0.08 -0.06 0.08 0.04 0.03 -0.04 + 19 6 0.06 -0.05 -0.01 0.07 0.00 -0.04 -0.04 0.03 0.01 + 20 6 0.01 0.05 -0.04 -0.06 0.09 -0.02 0.00 -0.04 0.02 + 21 6 -0.06 0.07 -0.01 -0.10 0.09 0.01 0.04 -0.05 0.01 + 22 1 0.00 0.18 -0.10 0.08 0.02 -0.07 0.00 -0.13 0.08 + 23 6 0.05 -0.10 0.03 0.09 -0.07 -0.01 -0.04 0.06 -0.01 + 24 1 -0.01 0.07 -0.03 0.29 -0.07 -0.14 -0.05 -0.02 0.05 + 25 6 -0.04 -0.01 0.03 -0.04 -0.06 0.06 0.03 0.02 -0.03 + 26 1 0.17 -0.03 -0.09 0.40 -0.15 -0.16 -0.12 0.02 0.06 + 27 1 -0.09 0.33 -0.16 0.02 0.18 -0.13 0.03 -0.18 0.10 + 28 1 0.20 0.19 -0.24 0.31 0.22 -0.33 -0.15 -0.13 0.17 + 61 62 63 + A A A + Frequencies -- 1547.9656 1568.5095 1632.6411 + Red. masses -- 2.2829 3.1917 5.5565 + Frc consts -- 3.2230 4.6265 8.7263 + IR Inten -- 7.8572 0.7157 9.3734 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.02 -0.03 0.00 0.01 -0.06 0.00 -0.02 0.04 0.00 + 2 6 -0.03 0.05 0.00 0.10 0.19 0.01 0.06 -0.09 0.01 + 3 6 -0.03 -0.04 0.00 -0.08 0.00 0.00 -0.08 0.30 0.00 + 4 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 + 5 6 0.00 0.07 0.00 0.01 0.00 0.00 0.01 -0.25 0.00 + 6 1 0.09 -0.07 0.01 0.00 0.01 0.00 -0.32 0.22 0.00 + 7 6 0.04 0.02 -0.01 -0.12 -0.15 -0.01 0.08 -0.05 -0.08 + 8 6 -0.03 0.01 0.02 0.08 -0.01 -0.05 -0.11 -0.01 0.05 + 9 6 0.00 -0.05 -0.02 -0.04 0.06 0.05 -0.02 0.10 0.06 + 10 6 -0.01 -0.05 -0.02 0.02 0.16 0.07 0.06 -0.08 -0.07 + 11 1 0.10 0.08 -0.01 -0.31 -0.22 0.06 0.15 0.12 -0.02 + 12 6 -0.05 0.00 0.02 0.15 0.06 -0.05 0.10 -0.04 -0.07 + 13 1 0.06 0.18 0.07 -0.15 -0.32 -0.09 -0.10 -0.18 -0.05 + 14 6 0.04 0.02 -0.01 -0.06 -0.09 -0.01 -0.15 0.11 0.13 + 15 1 0.05 0.18 0.06 -0.13 -0.42 -0.13 0.11 0.06 -0.03 + 16 1 0.12 0.09 -0.02 -0.40 -0.21 0.10 -0.05 -0.12 -0.03 + 17 1 -0.01 0.07 0.04 -0.11 -0.09 0.01 0.22 -0.17 -0.20 + 18 6 0.09 -0.09 0.00 0.05 -0.04 0.00 0.10 -0.02 -0.06 + 19 6 0.00 0.10 -0.06 0.00 0.03 -0.02 0.04 -0.12 0.05 + 20 6 -0.09 0.00 0.06 -0.01 -0.01 0.02 -0.03 -0.05 0.05 + 21 6 -0.12 0.02 0.06 -0.05 0.01 0.03 -0.04 0.09 -0.03 + 22 1 0.17 -0.39 0.14 0.06 -0.14 0.05 -0.04 0.14 -0.07 + 23 6 -0.02 0.12 -0.07 -0.02 0.05 -0.02 -0.01 0.16 -0.09 + 24 1 0.31 -0.20 -0.06 0.06 -0.05 0.00 0.08 -0.12 0.01 + 25 6 0.07 -0.06 0.00 0.04 -0.01 -0.02 -0.05 -0.13 0.11 + 26 1 0.35 -0.21 -0.08 0.11 -0.07 -0.02 0.14 0.02 -0.10 + 27 1 0.16 -0.40 0.15 0.04 -0.14 0.06 0.12 -0.22 0.07 + 28 1 0.05 -0.11 0.04 -0.01 -0.06 0.05 0.20 0.06 -0.16 + 64 65 66 + A A A + Frequencies -- 1643.0778 1653.9231 1672.5907 + Red. masses -- 5.4912 6.2135 5.5530 + Frc consts -- 8.7344 10.0142 9.1529 + IR Inten -- 2.4902 3.5263 0.1411 + Atom AN X Y Z X Y Z X Y Z + 1 7 -0.01 -0.01 0.00 -0.03 0.06 0.00 0.00 -0.01 0.00 + 2 6 0.02 0.02 -0.01 0.08 -0.14 -0.01 0.06 0.07 0.00 + 3 6 -0.03 -0.05 0.01 -0.03 0.25 -0.01 -0.02 0.00 0.00 + 4 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 + 5 6 0.01 0.03 0.00 0.01 -0.21 0.00 0.00 0.00 0.00 + 6 1 0.04 0.00 0.01 -0.26 0.16 -0.01 0.00 0.00 0.00 + 7 6 -0.10 0.07 0.08 -0.15 0.12 0.12 -0.15 -0.19 -0.02 + 8 6 0.09 -0.01 -0.05 0.14 -0.01 -0.07 0.23 0.18 -0.03 + 9 6 0.02 -0.09 -0.06 0.06 -0.10 -0.08 0.13 0.27 0.07 + 10 6 -0.05 0.08 0.06 -0.07 0.09 0.08 -0.12 -0.24 -0.05 + 11 1 -0.11 -0.11 0.00 -0.14 -0.14 -0.01 -0.38 -0.10 0.15 + 12 6 -0.08 0.03 0.06 -0.14 0.02 0.08 -0.20 -0.17 0.02 + 13 1 0.09 0.14 0.02 0.12 0.14 0.00 -0.03 -0.40 -0.18 + 14 6 0.12 -0.10 -0.11 0.16 -0.11 -0.14 0.08 0.11 0.01 + 15 1 -0.10 -0.09 0.01 -0.13 -0.09 0.02 0.00 0.29 0.14 + 16 1 0.05 0.11 0.03 0.12 0.16 0.01 0.28 0.06 -0.12 + 17 1 -0.18 0.13 0.16 -0.20 0.17 0.18 0.10 0.11 0.00 + 18 6 0.15 0.11 -0.16 -0.08 -0.05 0.07 0.02 -0.01 0.00 + 19 6 -0.04 -0.13 0.10 0.09 -0.06 -0.02 -0.01 0.01 0.00 + 20 6 -0.16 0.00 0.10 0.16 -0.07 -0.05 -0.02 0.01 0.00 + 21 6 0.15 0.03 -0.12 -0.18 0.08 0.06 0.01 -0.01 0.00 + 22 1 -0.15 0.20 -0.02 0.07 0.06 -0.08 0.00 -0.02 0.01 + 23 6 0.08 0.11 -0.12 -0.09 0.08 0.01 0.01 -0.01 0.00 + 24 1 0.21 -0.18 -0.02 -0.19 0.08 0.05 0.02 -0.01 -0.01 + 25 6 -0.19 -0.15 0.21 0.12 0.00 -0.07 -0.01 0.00 0.00 + 26 1 -0.12 0.18 -0.04 0.24 -0.12 -0.07 -0.02 0.01 0.01 + 27 1 0.17 -0.11 -0.03 -0.04 -0.12 0.10 0.00 0.01 -0.01 + 28 1 0.26 0.22 -0.30 -0.03 -0.14 0.10 0.00 0.01 -0.01 + 67 68 69 + A A A + Frequencies -- 1677.9554 3206.4522 3209.0730 + Red. masses -- 6.1146 1.0861 1.0860 + Frc consts -- 10.1432 6.5793 6.5894 + IR Inten -- 12.2318 2.6999 0.0816 + Atom AN X Y Z X Y Z X Y Z + 1 7 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 -0.08 0.24 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 1 -0.19 0.12 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 + 7 6 -0.03 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 8 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 + 9 6 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 + 10 6 0.00 0.03 0.02 0.00 0.00 0.00 -0.04 0.00 0.02 + 11 1 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.04 0.12 0.07 + 12 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 -0.04 -0.02 + 13 1 0.03 0.03 0.00 0.00 0.00 0.00 0.13 -0.01 -0.07 + 14 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.04 0.04 0.00 + 15 1 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.43 -0.02 -0.23 + 16 1 0.01 0.03 0.01 0.00 0.00 0.00 -0.13 0.43 0.28 + 17 1 -0.03 0.02 0.03 0.00 0.00 0.00 -0.42 -0.51 -0.03 + 18 6 0.16 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 19 6 -0.12 0.25 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 + 20 6 -0.21 0.16 0.03 -0.01 -0.04 0.03 0.00 0.00 0.00 + 21 6 0.16 -0.14 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 + 22 1 0.08 -0.37 0.19 -0.08 0.00 0.05 0.00 0.00 0.00 + 23 6 0.11 -0.21 0.06 0.04 0.00 -0.03 0.00 0.00 0.00 + 24 1 0.33 -0.10 -0.16 0.10 0.46 -0.37 0.00 0.01 -0.01 + 25 6 -0.06 0.10 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 + 26 1 -0.21 0.03 0.12 0.05 0.24 -0.18 0.00 -0.01 0.00 + 27 1 -0.03 0.24 -0.14 -0.49 -0.02 0.32 0.00 0.00 0.00 + 28 1 -0.10 0.08 0.01 0.29 -0.32 0.02 0.00 0.00 0.00 + 70 71 72 + A A A + Frequencies -- 3213.3587 3219.0273 3222.1152 + Red. masses -- 1.0886 1.0899 1.0927 + Frc consts -- 6.6228 6.6540 6.6839 + IR Inten -- 0.9679 9.8274 18.4875 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 + 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 8 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 + 9 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 + 10 6 0.00 0.00 0.00 -0.05 0.00 0.03 0.00 0.00 0.00 + 11 1 0.00 0.00 0.00 -0.06 0.21 0.13 0.00 0.00 0.00 + 12 6 0.00 0.00 0.00 -0.01 0.05 0.03 0.00 0.00 0.00 + 13 1 0.01 0.00 0.00 -0.21 0.01 0.11 0.00 0.00 0.00 + 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 15 1 -0.01 0.00 0.01 0.59 -0.03 -0.31 0.01 0.00 -0.01 + 16 1 0.00 0.00 0.00 0.16 -0.53 -0.35 0.00 -0.01 -0.01 + 17 1 0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 + 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 19 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.02 + 20 6 -0.01 -0.04 0.03 0.00 0.00 0.00 0.01 0.03 -0.03 + 21 6 0.01 0.04 -0.03 0.00 0.00 0.00 0.01 0.03 -0.03 + 22 1 0.22 0.01 -0.15 -0.01 0.00 0.00 0.27 0.01 -0.18 + 23 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 -0.02 + 24 1 0.09 0.43 -0.34 0.00 0.01 -0.01 -0.08 -0.38 0.30 + 25 6 0.02 -0.03 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 + 26 1 -0.11 -0.49 0.38 0.00 0.00 0.00 -0.09 -0.37 0.29 + 27 1 -0.10 -0.01 0.07 0.00 0.00 0.00 -0.42 -0.02 0.27 + 28 1 -0.29 0.33 -0.03 -0.01 0.01 0.00 0.27 -0.30 0.02 + 73 74 75 + A A A + Frequencies -- 3229.3693 3231.0236 3237.7951 + Red. masses -- 1.0941 1.0953 1.0977 + Frc consts -- 6.7227 6.7368 6.7802 + IR Inten -- 28.0723 26.9439 7.2582 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 8 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 9 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 10 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 11 1 -0.09 0.30 0.19 0.01 -0.03 -0.02 0.00 -0.02 -0.01 + 12 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.29 -0.02 -0.16 -0.01 0.00 0.01 0.02 0.00 -0.01 + 14 6 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 15 1 0.31 -0.02 -0.17 -0.01 0.00 0.01 0.01 0.00 -0.01 + 16 1 -0.09 0.29 0.19 0.01 -0.03 -0.02 0.00 0.00 0.00 + 17 1 0.44 0.54 0.04 -0.03 -0.04 0.00 0.00 0.00 0.00 + 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 19 6 0.00 0.00 0.00 -0.04 0.00 0.03 -0.05 0.00 0.03 + 20 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 + 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.03 + 22 1 0.03 0.00 -0.02 0.49 0.02 -0.32 0.58 0.02 -0.37 + 23 6 0.00 0.00 0.00 -0.04 0.00 0.03 0.02 0.00 -0.01 + 24 1 0.00 0.01 -0.01 0.04 0.20 -0.16 -0.02 -0.09 0.07 + 25 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.03 -0.03 0.00 + 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.40 -0.31 + 27 1 0.04 0.00 -0.02 0.46 0.02 -0.30 -0.23 -0.01 0.15 + 28 1 0.03 -0.03 0.00 0.35 -0.40 0.03 -0.27 0.31 -0.02 + 76 77 78 + A A A + Frequencies -- 3239.6543 3242.0826 3304.1638 + Red. masses -- 1.0942 1.0965 1.0990 + Frc consts -- 6.7665 6.7905 7.0693 + IR Inten -- 12.4531 2.5669 0.1933 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 + 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.05 -0.01 + 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.51 0.06 + 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 8 6 0.01 -0.06 -0.03 0.01 -0.03 -0.02 0.00 0.00 0.00 + 9 6 0.04 0.00 -0.02 -0.06 0.00 0.03 0.00 0.00 0.00 + 10 6 0.03 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 + 11 1 -0.18 0.62 0.40 -0.10 0.36 0.23 0.00 0.00 0.00 + 12 6 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.00 0.00 0.00 + 13 1 -0.46 0.02 0.25 0.64 -0.03 -0.35 0.00 0.00 0.00 + 14 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 + 15 1 -0.29 0.01 0.15 -0.25 0.01 0.13 0.00 0.00 0.00 + 16 1 -0.04 0.13 0.08 0.09 -0.30 -0.19 0.00 0.00 0.00 + 17 1 -0.04 -0.06 -0.01 -0.15 -0.19 -0.01 0.00 0.00 0.00 + 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 22 1 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 + 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 26 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 7 and mass 14.00307 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 8 and mass 15.99491 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 6 and mass 12.00000 + Atom 10 has atomic number 6 and mass 12.00000 + Atom 11 has atomic number 1 and mass 1.00783 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 6 and mass 12.00000 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 1 and mass 1.00783 + Atom 18 has atomic number 6 and mass 12.00000 + Atom 19 has atomic number 6 and mass 12.00000 + Atom 20 has atomic number 6 and mass 12.00000 + Atom 21 has atomic number 6 and mass 12.00000 + Atom 22 has atomic number 1 and mass 1.00783 + Atom 23 has atomic number 6 and mass 12.00000 + Atom 24 has atomic number 1 and mass 1.00783 + Atom 25 has atomic number 6 and mass 12.00000 + Atom 26 has atomic number 1 and mass 1.00783 + Atom 27 has atomic number 1 and mass 1.00783 + Atom 28 has atomic number 1 and mass 1.00783 + Molecular mass: 221.08406 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 2666.317314612.542566760.08855 + X 0.99992 0.01080 -0.00643 + Y -0.01080 0.99994 -0.00011 + Z 0.00643 0.00018 0.99998 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.03248 0.01878 0.01281 + Rotational constants (GHZ): 0.67687 0.39127 0.26697 + Zero-point vibrational energy 579917.9 (Joules/Mol) + 138.60371 (Kcal/Mol) + Warning -- explicit consideration of 17 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 55.57 61.19 103.55 164.26 181.47 + (Kelvin) 214.21 357.84 432.67 442.24 509.07 + 570.07 593.27 599.90 727.76 734.76 + 809.72 881.52 909.61 916.25 979.51 + 985.10 992.26 1020.40 1036.76 1097.92 + 1112.18 1185.02 1230.36 1233.98 1306.59 + 1314.69 1326.92 1358.01 1366.70 1373.04 + 1384.68 1386.62 1428.63 1468.70 1469.45 + 1517.88 1531.98 1595.69 1601.52 1610.76 + 1675.82 1719.53 1720.45 1752.07 1755.07 + 1847.62 1916.10 1940.58 1950.50 1986.80 + 1991.08 2046.24 2134.66 2162.31 2165.29 + 2227.17 2256.73 2349.00 2364.02 2379.62 + 2406.48 2414.20 4613.36 4617.13 4623.30 + 4631.46 4635.90 4646.34 4648.72 4658.46 + 4661.13 4664.63 4753.95 + + Zero-point correction= 0.220879 (Hartree/Particle) + Thermal correction to Energy= 0.233620 + Thermal correction to Enthalpy= 0.234564 + Thermal correction to Gibbs Free Energy= 0.180236 + Sum of electronic and zero-point Energies= -707.193961 + Sum of electronic and thermal Energies= -707.181220 + Sum of electronic and thermal Enthalpies= -707.180276 + Sum of electronic and thermal Free Energies= -707.234604 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 146.599 51.078 114.342 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 42.083 + Rotational 0.889 2.981 32.786 + Vibrational 144.821 45.116 39.473 + Vibration 1 0.594 1.981 5.329 + Vibration 2 0.595 1.980 5.138 + Vibration 3 0.598 1.967 4.099 + Vibration 4 0.607 1.938 3.197 + Vibration 5 0.611 1.927 3.004 + Vibration 6 0.618 1.904 2.686 + Vibration 7 0.662 1.765 1.740 + Vibration 8 0.693 1.672 1.413 + Vibration 9 0.697 1.660 1.376 + Vibration 10 0.730 1.567 1.149 + Vibration 11 0.763 1.478 0.977 + Vibration 12 0.776 1.443 0.918 + Vibration 13 0.780 1.433 0.902 + Vibration 14 0.861 1.237 0.644 + Vibration 15 0.866 1.226 0.632 + Vibration 16 0.919 1.112 0.518 + Vibration 17 0.972 1.005 0.428 + Q Log10(Q) Ln(Q) + Total Bot 0.125112D-82 -82.902702 -190.890527 + Total V=0 0.494769D+19 18.694403 43.045453 + Vib (Bot) 0.296659D-97 -97.527742 -224.565926 + Vib (Bot) 1 0.535779D+01 0.728985 1.678551 + Vib (Bot) 2 0.486411D+01 0.687003 1.581884 + Vib (Bot) 3 0.286496D+01 0.457119 1.052555 + Vib (Bot) 4 0.179234D+01 0.253420 0.583521 + Vib (Bot) 5 0.161784D+01 0.208936 0.481094 + Vib (Bot) 6 0.136239D+01 0.134300 0.309238 + Vib (Bot) 7 0.785214D+00 -0.105012 -0.241799 + Vib (Bot) 8 0.632151D+00 -0.199179 -0.458628 + Vib (Bot) 9 0.616127D+00 -0.210330 -0.484302 + Vib (Bot) 10 0.520145D+00 -0.283875 -0.653647 + Vib (Bot) 11 0.451089D+00 -0.345738 -0.796091 + Vib (Bot) 12 0.428315D+00 -0.368237 -0.847897 + Vib (Bot) 13 0.422105D+00 -0.374579 -0.862500 + Vib (Bot) 14 0.323243D+00 -0.490471 -1.129352 + Vib (Bot) 15 0.318768D+00 -0.496526 -1.143293 + Vib (Bot) 16 0.275418D+00 -0.560008 -1.289466 + Vib (Bot) 17 0.240527D+00 -0.618836 -1.424921 + Vib (V=0) 0.117317D+05 4.069362 9.370053 + Vib (V=0) 1 0.588107D+01 0.769456 1.771738 + Vib (V=0) 2 0.538974D+01 0.731568 1.684497 + Vib (V=0) 3 0.340827D+01 0.532533 1.226204 + Vib (V=0) 4 0.236077D+01 0.373054 0.858989 + Vib (V=0) 5 0.219334D+01 0.341107 0.785428 + Vib (V=0) 6 0.195124D+01 0.290311 0.668465 + Vib (V=0) 7 0.143089D+01 0.155607 0.358298 + Vib (V=0) 8 0.130599D+01 0.115939 0.266959 + Vib (V=0) 9 0.129348D+01 0.111760 0.257337 + Vib (V=0) 10 0.122149D+01 0.086891 0.200073 + Vib (V=0) 11 0.117341D+01 0.069450 0.159914 + Vib (V=0) 12 0.115837D+01 0.063848 0.147015 + Vib (V=0) 13 0.115435D+01 0.062337 0.143537 + Vib (V=0) 14 0.109539D+01 0.039568 0.091108 + Vib (V=0) 15 0.109297D+01 0.038608 0.088898 + Vib (V=0) 16 0.107084D+01 0.029723 0.068441 + Vib (V=0) 17 0.105485D+01 0.023189 0.053394 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.129209D+09 8.111291 18.676939 + Rotational 0.326399D+07 6.513749 14.998461 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000038800 -0.000028996 -0.000005611 + 2 6 -0.000007464 -0.000010124 -0.000010316 + 3 6 0.000017958 0.000049940 0.000002545 + 4 8 0.000026260 0.000033296 -0.000000518 + 5 6 0.000038210 -0.000057933 0.000014123 + 6 1 -0.000025990 0.000009119 -0.000010828 + 7 6 0.000004012 0.000009799 0.000001655 + 8 6 -0.000000562 0.000000912 0.000000056 + 9 6 -0.000003045 -0.000001563 0.000001016 + 10 6 0.000000883 -0.000002972 -0.000001416 + 11 1 -0.000000207 0.000000126 -0.000000364 + 12 6 0.000002942 0.000003423 -0.000000384 + 13 1 0.000003607 -0.000000099 0.000001673 + 14 6 -0.000005253 0.000000394 0.000003181 + 15 1 -0.000000828 0.000003615 -0.000001181 + 16 1 -0.000000265 -0.000000718 0.000000817 + 17 1 0.000000843 0.000000513 -0.000001110 + 18 6 -0.000012990 0.000001589 -0.000004185 + 19 6 0.000000452 -0.000002592 -0.000002206 + 20 6 0.000004901 -0.000004497 0.000002776 + 21 6 -0.000001468 -0.000000588 0.000000858 + 22 1 -0.000002221 0.000001523 0.000000839 + 23 6 -0.000002244 0.000000348 -0.000000024 + 24 1 0.000000089 -0.000001127 -0.000000968 + 25 6 0.000002573 -0.000002622 0.000003524 + 26 1 -0.000001021 0.000000583 0.000002235 + 27 1 0.000000845 -0.000000701 0.000001588 + 28 1 -0.000001218 -0.000000648 0.000002225 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000057933 RMS 0.000012772 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000059246 RMS 0.000008644 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- 0.00146 0.00428 0.00756 0.01568 0.01613 + Eigenvalues --- 0.01629 0.01661 0.01676 0.01700 0.01788 + Eigenvalues --- 0.02132 0.02272 0.02337 0.02378 0.02390 + Eigenvalues --- 0.02461 0.02523 0.02610 0.02628 0.02639 + Eigenvalues --- 0.02654 0.02660 0.02719 0.05929 0.07168 + Eigenvalues --- 0.11070 0.11080 0.11598 0.11623 0.12102 + Eigenvalues --- 0.12192 0.12566 0.12585 0.13071 0.13101 + Eigenvalues --- 0.14457 0.17296 0.18103 0.19299 0.19560 + Eigenvalues --- 0.19603 0.19651 0.19839 0.19907 0.20062 + Eigenvalues --- 0.22241 0.27083 0.29954 0.30093 0.32198 + Eigenvalues --- 0.33598 0.35819 0.36386 0.36489 0.36556 + Eigenvalues --- 0.36599 0.36628 0.36737 0.36746 0.36944 + Eigenvalues --- 0.37002 0.37690 0.41230 0.41938 0.42095 + Eigenvalues --- 0.42616 0.43117 0.44377 0.47297 0.47350 + Eigenvalues --- 0.47568 0.47615 0.51213 0.51294 0.51556 + Eigenvalues --- 0.55928 0.99115 2.469171000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.00000 + Angle between quadratic step and forces= 75.51 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00030441 RMS(Int)= 0.00000011 + Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.50037 0.00001 0.00000 -0.00002 -0.00002 2.50034 + R2 2.64354 0.00005 0.00000 0.00016 0.00016 2.64370 + R3 2.71720 -0.00001 0.00000 0.00005 0.00005 2.71725 + R4 2.78342 -0.00001 0.00000 -0.00002 -0.00002 2.78340 + R5 2.57937 -0.00003 0.00000 -0.00009 -0.00009 2.57928 + R6 2.77809 0.00000 0.00000 -0.00001 -0.00001 2.77808 + R7 3.89855 0.00001 0.00000 -0.00027 -0.00027 3.89828 + R8 2.04108 -0.00002 0.00000 -0.00004 -0.00004 2.04103 + R9 2.65104 0.00000 0.00000 0.00000 0.00000 2.65104 + R10 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071 + R11 2.63420 0.00000 0.00000 0.00001 0.00001 2.63421 + R12 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 + R13 2.63501 0.00000 0.00000 -0.00001 -0.00001 2.63500 + R14 2.04871 0.00000 0.00000 0.00001 0.00001 2.04872 + R15 2.64019 0.00000 0.00000 -0.00001 -0.00001 2.64018 + R16 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 + R17 2.63973 0.00000 0.00000 0.00001 0.00001 2.63974 + R18 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 + R19 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 + R20 2.65333 0.00000 0.00000 0.00001 0.00001 2.65334 + R21 2.65149 0.00000 0.00000 0.00001 0.00001 2.65150 + R22 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 + R23 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 + R24 2.63649 0.00000 0.00000 -0.00001 -0.00001 2.63648 + R25 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216 + R26 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 + R27 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 + R28 2.63837 0.00000 0.00000 0.00000 0.00000 2.63837 + R29 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 + R30 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 + A1 1.84710 0.00001 0.00000 -0.00005 -0.00005 1.84705 + A2 1.94825 0.00001 0.00000 0.00003 0.00003 1.94828 + A3 2.08112 0.00000 0.00000 -0.00003 -0.00003 2.08109 + A4 2.25369 -0.00001 0.00000 0.00000 0.00000 2.25369 + A5 1.79423 0.00003 0.00000 0.00002 0.00002 1.79426 + A6 2.26884 -0.00004 0.00000 -0.00014 -0.00014 2.26869 + A7 2.21941 0.00000 0.00000 0.00012 0.00012 2.21953 + A8 2.09239 0.00000 0.00000 0.00001 0.00001 2.09240 + A9 2.10488 0.00000 0.00000 -0.00001 -0.00001 2.10488 + A10 2.08567 0.00000 0.00000 -0.00001 -0.00001 2.08566 + A11 2.09700 0.00000 0.00000 0.00000 0.00000 2.09700 + A12 2.07757 0.00000 0.00000 0.00001 0.00001 2.07758 + A13 2.10861 0.00000 0.00000 -0.00001 -0.00001 2.10860 + A14 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 + A15 2.08943 0.00000 0.00000 -0.00001 -0.00001 2.08942 + A16 2.09745 0.00000 0.00000 0.00001 0.00001 2.09746 + A17 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 + A18 2.08939 0.00000 0.00000 -0.00002 -0.00002 2.08937 + A19 2.09609 0.00000 0.00000 0.00002 0.00002 2.09611 + A20 2.09823 0.00000 0.00000 0.00000 0.00000 2.09824 + A21 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 + A22 2.09654 0.00000 0.00000 -0.00001 -0.00001 2.09653 + A23 2.09148 0.00000 0.00000 -0.00001 -0.00001 2.09147 + A24 2.09597 0.00000 0.00000 0.00002 0.00002 2.09599 + A25 2.09574 0.00000 0.00000 -0.00001 -0.00001 2.09572 + A26 2.10759 0.00000 0.00000 -0.00001 -0.00001 2.10758 + A27 2.09844 0.00001 0.00000 0.00003 0.00003 2.09847 + A28 2.07683 0.00000 0.00000 -0.00002 -0.00002 2.07681 + A29 2.10060 0.00000 0.00000 0.00001 0.00001 2.10062 + A30 2.08431 0.00000 0.00000 -0.00001 -0.00001 2.08430 + A31 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 + A32 2.10365 0.00000 0.00000 0.00001 0.00001 2.10367 + A33 2.08152 0.00000 0.00000 0.00000 0.00000 2.08151 + A34 2.09790 0.00000 0.00000 -0.00001 -0.00001 2.09790 + A35 2.09959 0.00000 0.00000 0.00000 0.00000 2.09960 + A36 2.08795 0.00000 0.00000 -0.00001 -0.00001 2.08794 + A37 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 + A38 2.09636 0.00000 0.00000 0.00000 0.00000 2.09637 + A39 2.08974 0.00000 0.00000 -0.00001 -0.00001 2.08974 + A40 2.09703 0.00000 0.00000 0.00000 0.00000 2.09704 + A41 2.08929 0.00000 0.00000 -0.00001 -0.00001 2.08927 + A42 2.09695 0.00000 0.00000 0.00000 0.00000 2.09696 + A43 2.09695 0.00000 0.00000 0.00001 0.00001 2.09695 + A44 3.70457 0.00006 0.00000 0.00028 0.00028 3.70485 + A45 0.21059 0.00000 0.00000 -0.00109 -0.00109 0.20950 + D1 -0.00625 0.00000 0.00000 0.00001 0.00001 -0.00623 + D2 -3.13246 0.00000 0.00000 -0.00007 -0.00007 -3.13253 + D3 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 + D4 3.10577 0.00000 0.00000 0.00008 0.00008 3.10585 + D5 3.12729 0.00000 0.00000 0.00009 0.00009 3.12738 + D6 -0.05312 0.00000 0.00000 0.00017 0.00017 -0.05295 + D7 -0.62959 0.00000 0.00000 -0.00023 -0.00023 -0.62981 + D8 2.48787 0.00000 0.00000 -0.00023 -0.00023 2.48763 + D9 2.53044 0.00000 0.00000 -0.00033 -0.00033 2.53011 + D10 -0.63529 0.00000 0.00000 -0.00033 -0.00033 -0.63562 + D11 -0.74255 0.00000 0.00000 0.00015 0.00015 -0.74240 + D12 2.42656 0.00000 0.00000 0.00014 0.00014 2.42670 + D13 2.35153 0.00000 0.00000 0.00025 0.00025 2.35178 + D14 -0.76254 0.00000 0.00000 0.00024 0.00024 -0.76230 + D15 3.12034 0.00000 0.00000 -0.00004 -0.00004 3.12030 + D16 -0.01892 0.00000 0.00000 -0.00005 -0.00005 -0.01896 + D17 0.00262 0.00000 0.00000 -0.00003 -0.00003 0.00259 + D18 -3.13664 0.00000 0.00000 -0.00004 -0.00004 -3.13668 + D19 -3.12282 0.00000 0.00000 0.00004 0.00004 -3.12278 + D20 0.01165 0.00000 0.00000 0.00008 0.00008 0.01173 + D21 -0.00528 0.00000 0.00000 0.00003 0.00003 -0.00524 + D22 3.12920 0.00000 0.00000 0.00007 0.00007 3.12927 + D23 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 + D24 3.14000 0.00000 0.00000 0.00003 0.00003 3.14004 + D25 -3.14110 0.00000 0.00000 0.00001 0.00001 -3.14109 + D26 -0.00397 0.00000 0.00000 0.00004 0.00004 -0.00393 + D27 0.00246 0.00000 0.00000 -0.00001 -0.00001 0.00245 + D28 3.13835 0.00000 0.00000 -0.00001 -0.00001 3.13834 + D29 -3.13198 0.00000 0.00000 -0.00005 -0.00005 -3.13203 + D30 0.00391 0.00000 0.00000 -0.00004 -0.00004 0.00387 + D31 -0.00571 0.00000 0.00000 0.00002 0.00002 -0.00569 + D32 3.13711 0.00000 0.00000 0.00002 0.00002 3.13713 + D33 3.14036 0.00000 0.00000 -0.00001 -0.00001 3.14035 + D34 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 + D35 0.00304 0.00000 0.00000 -0.00002 -0.00002 0.00302 + D36 -3.13977 0.00000 0.00000 -0.00002 -0.00002 -3.13979 + D37 -3.13282 0.00000 0.00000 -0.00002 -0.00002 -3.13284 + D38 0.00755 0.00000 0.00000 -0.00002 -0.00002 0.00753 + D39 -3.11589 0.00000 0.00000 -0.00002 -0.00002 -3.11591 + D40 0.02217 0.00000 0.00000 -0.00003 -0.00003 0.02213 + D41 -0.00147 0.00000 0.00000 -0.00001 -0.00001 -0.00148 + D42 3.13658 0.00000 0.00000 -0.00002 -0.00002 3.13656 + D43 3.10859 0.00000 0.00000 0.00002 0.00002 3.10861 + D44 -0.04911 0.00000 0.00000 0.00000 0.00000 -0.04911 + D45 -0.00597 0.00000 0.00000 0.00001 0.00001 -0.00596 + D46 3.11952 0.00000 0.00000 -0.00001 -0.00001 3.11950 + D47 0.00614 0.00000 0.00000 0.00001 0.00001 0.00615 + D48 3.14052 0.00000 0.00000 -0.00001 -0.00001 3.14051 + D49 -3.13188 0.00000 0.00000 0.00002 0.00002 -3.13186 + D50 0.00249 0.00000 0.00000 0.00001 0.00001 0.00250 + D51 0.00877 0.00000 0.00000 -0.00001 -0.00001 0.00876 + D52 3.14032 0.00000 0.00000 0.00001 0.00001 3.14033 + D53 -3.11656 0.00000 0.00000 0.00001 0.00001 -3.11655 + D54 0.01498 0.00000 0.00000 0.00003 0.00003 0.01502 + D55 -0.00337 0.00000 0.00000 -0.00001 -0.00001 -0.00338 + D56 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 + D57 -3.13771 0.00000 0.00000 0.00001 0.00001 -3.13771 + D58 0.00613 0.00000 0.00000 0.00002 0.00002 0.00615 + D59 -0.00406 0.00000 0.00000 0.00001 0.00001 -0.00405 + D60 3.13528 0.00000 0.00000 0.00000 0.00000 3.13527 + D61 -3.13557 0.00000 0.00000 -0.00001 -0.00001 -3.13558 + D62 0.00377 0.00000 0.00000 -0.00002 -0.00002 0.00375 + Item Value Threshold Converged? + Maximum Force 0.000059 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.001088 0.001800 YES + RMS Displacement 0.000305 0.001200 YES + Predicted change in Energy=-1.781581D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3231 -DE/DX = 0.0 ! + ! R2 R(1,4) 1.3989 -DE/DX = 0.0 ! + ! R3 R(2,3) 1.4379 -DE/DX = 0.0 ! + ! R4 R(2,7) 1.4729 -DE/DX = 0.0 ! + ! R5 R(3,5) 1.3649 -DE/DX = 0.0 ! + ! R6 R(3,18) 1.4701 -DE/DX = 0.0 ! + ! R7 R(4,6) 2.063 -DE/DX = 0.0 ! + ! R8 R(5,6) 1.0801 -DE/DX = 0.0 ! + ! R9 R(7,8) 1.4029 -DE/DX = 0.0 ! + ! R10 R(7,9) 1.4027 -DE/DX = 0.0 ! + ! R11 R(8,10) 1.394 -DE/DX = 0.0 ! + ! R12 R(8,11) 1.0845 -DE/DX = 0.0 ! + ! R13 R(9,12) 1.3944 -DE/DX = 0.0 ! + ! R14 R(9,13) 1.0841 -DE/DX = 0.0 ! + ! R15 R(10,14) 1.3971 -DE/DX = 0.0 ! + ! R16 R(10,15) 1.0854 -DE/DX = 0.0 ! + ! R17 R(12,14) 1.3969 -DE/DX = 0.0 ! + ! R18 R(12,16) 1.0854 -DE/DX = 0.0 ! + ! R19 R(14,17) 1.0854 -DE/DX = 0.0 ! + ! R20 R(18,19) 1.4041 -DE/DX = 0.0 ! + ! R21 R(18,20) 1.4031 -DE/DX = 0.0 ! + ! R22 R(19,21) 1.3938 -DE/DX = 0.0 ! + ! R23 R(19,22) 1.0846 -DE/DX = 0.0 ! + ! R24 R(20,23) 1.3952 -DE/DX = 0.0 ! + ! R25 R(20,24) 1.086 -DE/DX = 0.0 ! + ! R26 R(21,25) 1.3975 -DE/DX = 0.0 ! + ! R27 R(21,26) 1.0854 -DE/DX = 0.0 ! + ! R28 R(23,25) 1.3962 -DE/DX = 0.0 ! + ! R29 R(23,27) 1.0855 -DE/DX = 0.0 ! + ! R30 R(25,28) 1.0853 -DE/DX = 0.0 ! + ! A1 A(2,1,4) 105.8312 -DE/DX = 0.0 ! + ! A2 A(1,2,3) 111.6265 -DE/DX = 0.0 ! + ! A3 A(1,2,7) 119.2395 -DE/DX = 0.0 ! + ! A4 A(3,2,7) 129.1269 -DE/DX = 0.0 ! + ! A5 A(2,3,5) 102.8019 -DE/DX = 0.0 ! + ! A6 A(2,3,18) 129.9948 -DE/DX = 0.0 ! + ! A7 A(5,3,18) 127.1628 -DE/DX = 0.0 ! + ! A8 A(2,7,8) 119.885 -DE/DX = 0.0 ! + ! A9 A(2,7,9) 120.6008 -DE/DX = 0.0 ! + ! A10 A(8,7,9) 119.4998 -DE/DX = 0.0 ! + ! A11 A(7,8,10) 120.1493 -DE/DX = 0.0 ! + ! A12 A(7,8,11) 119.0361 -DE/DX = 0.0 ! + ! A13 A(10,8,11) 120.8145 -DE/DX = 0.0 ! + ! A14 A(7,9,12) 120.108 -DE/DX = 0.0 ! + ! A15 A(7,9,13) 119.7155 -DE/DX = 0.0 ! + ! A16 A(12,9,13) 120.1752 -DE/DX = 0.0 ! + ! A17 A(8,10,14) 120.1889 -DE/DX = 0.0 ! + ! A18 A(8,10,15) 119.7134 -DE/DX = 0.0 ! + ! A19 A(14,10,15) 120.0972 -DE/DX = 0.0 ! + ! A20 A(9,12,14) 120.2199 -DE/DX = 0.0 ! + ! A21 A(9,12,16) 119.6565 -DE/DX = 0.0 ! + ! A22 A(14,12,16) 120.1228 -DE/DX = 0.0 ! + ! A23 A(10,14,12) 119.8329 -DE/DX = 0.0 ! + ! A24 A(10,14,17) 120.0902 -DE/DX = 0.0 ! + ! A25 A(12,14,17) 120.0768 -DE/DX = 0.0 ! + ! A26 A(3,18,19) 120.756 -DE/DX = 0.0 ! + ! A27 A(3,18,20) 120.2318 -DE/DX = 0.0 ! + ! A28 A(19,18,20) 118.9938 -DE/DX = 0.0 ! + ! A29 A(18,19,21) 120.3558 -DE/DX = 0.0 ! + ! A30 A(18,19,22) 119.4221 -DE/DX = 0.0 ! + ! A31 A(21,19,22) 120.2218 -DE/DX = 0.0 ! + ! A32 A(18,20,23) 120.5305 -DE/DX = 0.0 ! + ! A33 A(18,20,24) 119.262 -DE/DX = 0.0 ! + ! A34 A(23,20,24) 120.201 -DE/DX = 0.0 ! + ! A35 A(19,21,25) 120.2978 -DE/DX = 0.0 ! + ! A36 A(19,21,26) 119.6307 -DE/DX = 0.0 ! + ! A37 A(25,21,26) 120.0702 -DE/DX = 0.0 ! + ! A38 A(20,23,25) 120.1127 -DE/DX = 0.0 ! + ! A39 A(20,23,27) 119.7336 -DE/DX = 0.0 ! + ! A40 A(25,23,27) 120.1512 -DE/DX = 0.0 ! + ! A41 A(21,25,23) 119.7072 -DE/DX = 0.0 ! + ! A42 A(21,25,28) 120.1465 -DE/DX = 0.0 ! + ! A43 A(23,25,28) 120.1461 -DE/DX = 0.0 ! + ! A44 L(3,5,6,2,-1) 212.2563 -DE/DX = 0.0001 ! + ! A45 L(3,5,6,2,-2) 12.0657 -DE/DX = 0.0 ! + ! D1 D(4,1,2,3) -0.3578 -DE/DX = 0.0 ! + ! D2 D(4,1,2,7) -179.4765 -DE/DX = 0.0 ! + ! D3 D(1,2,3,5) 0.1718 -DE/DX = 0.0 ! + ! D4 D(1,2,3,18) 177.9476 -DE/DX = 0.0 ! + ! D5 D(7,2,3,5) 179.1804 -DE/DX = 0.0 ! + ! D6 D(7,2,3,18) -3.0438 -DE/DX = 0.0 ! + ! D7 D(1,2,7,8) -36.0727 -DE/DX = 0.0 ! + ! D8 D(1,2,7,9) 142.5443 -DE/DX = 0.0 ! + ! D9 D(3,2,7,8) 144.9834 -DE/DX = 0.0 ! + ! D10 D(3,2,7,9) -36.3995 -DE/DX = 0.0 ! + ! D11 D(2,3,18,19) -42.5453 -DE/DX = 0.0 ! + ! D12 D(2,3,18,20) 139.0314 -DE/DX = 0.0 ! + ! D13 D(5,3,18,19) 134.7328 -DE/DX = 0.0 ! + ! D14 D(5,3,18,20) -43.6905 -DE/DX = 0.0 ! + ! D15 D(2,7,8,10) 178.7823 -DE/DX = 0.0 ! + ! D16 D(2,7,8,11) -1.0838 -DE/DX = 0.0 ! + ! D17 D(9,7,8,10) 0.15 -DE/DX = 0.0 ! + ! D18 D(9,7,8,11) -179.7161 -DE/DX = 0.0 ! + ! D19 D(2,7,9,12) -178.9246 -DE/DX = 0.0 ! + ! D20 D(2,7,9,13) 0.6674 -DE/DX = 0.0 ! + ! D21 D(8,7,9,12) -0.3023 -DE/DX = 0.0 ! + ! D22 D(8,7,9,13) 179.2897 -DE/DX = 0.0 ! + ! D23 D(7,8,10,14) 0.1644 -DE/DX = 0.0 ! + ! D24 D(7,8,10,15) 179.909 -DE/DX = 0.0 ! + ! D25 D(11,8,10,14) -179.9719 -DE/DX = 0.0 ! + ! D26 D(11,8,10,15) -0.2273 -DE/DX = 0.0 ! + ! D27 D(7,9,12,14) 0.1409 -DE/DX = 0.0 ! + ! D28 D(7,9,12,16) 179.8141 -DE/DX = 0.0 ! + ! D29 D(13,9,12,14) -179.4492 -DE/DX = 0.0 ! + ! D30 D(13,9,12,16) 0.224 -DE/DX = 0.0 ! + ! D31 D(8,10,14,12) -0.3271 -DE/DX = 0.0 ! + ! D32 D(8,10,14,17) 179.743 -DE/DX = 0.0 ! + ! D33 D(15,10,14,12) 179.9293 -DE/DX = 0.0 ! + ! D34 D(15,10,14,17) -0.0006 -DE/DX = 0.0 ! + ! D35 D(9,12,14,10) 0.1743 -DE/DX = 0.0 ! + ! D36 D(9,12,14,17) -179.8958 -DE/DX = 0.0 ! + ! D37 D(16,12,14,10) -179.4973 -DE/DX = 0.0 ! + ! D38 D(16,12,14,17) 0.4326 -DE/DX = 0.0 ! + ! D39 D(3,18,19,21) -178.5271 -DE/DX = 0.0 ! + ! D40 D(3,18,19,22) 1.2702 -DE/DX = 0.0 ! + ! D41 D(20,18,19,21) -0.0845 -DE/DX = 0.0 ! + ! D42 D(20,18,19,22) 179.7128 -DE/DX = 0.0 ! + ! D43 D(3,18,20,23) 178.109 -DE/DX = 0.0 ! + ! D44 D(3,18,20,24) -2.8139 -DE/DX = 0.0 ! + ! D45 D(19,18,20,23) -0.3419 -DE/DX = 0.0 ! + ! D46 D(19,18,20,24) 178.7352 -DE/DX = 0.0 ! + ! D47 D(18,19,21,25) 0.3519 -DE/DX = 0.0 ! + ! D48 D(18,19,21,26) 179.9385 -DE/DX = 0.0 ! + ! D49 D(22,19,21,25) -179.4437 -DE/DX = 0.0 ! + ! D50 D(22,19,21,26) 0.1428 -DE/DX = 0.0 ! + ! D51 D(18,20,23,25) 0.5025 -DE/DX = 0.0 ! + ! D52 D(18,20,23,27) 179.9269 -DE/DX = 0.0 ! + ! D53 D(24,20,23,25) -178.5659 -DE/DX = 0.0 ! + ! D54 D(24,20,23,27) 0.8585 -DE/DX = 0.0 ! + ! D55 D(19,21,25,23) -0.1929 -DE/DX = 0.0 ! + ! D56 D(19,21,25,28) 179.9362 -DE/DX = 0.0 ! + ! D57 D(26,21,25,23) -179.7777 -DE/DX = 0.0 ! + ! D58 D(26,21,25,28) 0.3514 -DE/DX = 0.0 ! + ! D59 D(20,23,25,21) -0.2327 -DE/DX = 0.0 ! + ! D60 D(20,23,25,28) 179.6382 -DE/DX = 0.0 ! + ! D61 D(27,23,25,21) -179.6547 -DE/DX = 0.0 ! + ! 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76,-0.03283931,0.04304836\\0.00003880,0.00002900,0.00000561,0.00000746 + ,0.00001012,0.00001032,-0.00001796,-0.00004994,-0.00000255,-0.00002626 + ,-0.00003330,0.00000052,-0.00003821,0.00005793,-0.00001412,0.00002599, + -0.00000912,0.00001083,-0.00000401,-0.00000980,-0.00000166,0.00000056, + -0.00000091,-0.00000006,0.00000305,0.00000156,-0.00000102,-0.00000088, + 0.00000297,0.00000142,0.00000021,-0.00000013,0.00000036,-0.00000294,-0 + .00000342,0.00000038,-0.00000361,0.00000010,-0.00000167,0.00000525,-0. + 00000039,-0.00000318,0.00000083,-0.00000361,0.00000118,0.00000027,0.00 + 000072,-0.00000082,-0.00000084,-0.00000051,0.00000111,0.00001299,-0.00 + 000159,0.00000419,-0.00000045,0.00000259,0.00000221,-0.00000490,0.0000 + 0450,-0.00000278,0.00000147,0.00000059,-0.00000086,0.00000222,-0.00000 + 152,-0.00000084,0.00000224,-0.00000035,0.00000002,-0.00000009,0.000001 + 13,0.00000097,-0.00000257,0.00000262,-0.00000352,0.00000102,-0.0000005 + 8,-0.00000223,-0.00000084,0.00000070,-0.00000159,0.00000122,0.00000065 + ,-0.00000223\\\@ + + + MAN IS THE MEASURE OF ALL THINGS. + -- PROTAGORAS (5TH CENTURY B.C.) + Job cpu time: 2 days 19 hours 48 minutes 17.4 seconds. + File lengths (MBytes): RWF= 38358 Int= 0 D2E= 0 Chk= 8 Scr= 1 + Normal termination of Gaussian 09 at Mon Mar 23 03:45:28 2015. diff --git a/gaussian/di-h-h-endiin-yyy-1b2-f-01-a-631s.log b/gaussian/di-h-h-endiin-yyy-1b2-f-01-a-631s.log new file mode 100644 index 0000000..f97340d --- /dev/null +++ b/gaussian/di-h-h-endiin-yyy-1b2-f-01-a-631s.log @@ -0,0 +1,2231 @@ + Entering Gaussian System, Link 0=g09 + Input=di-h-h-endiin-yyy-1b2-f01a-631s.gjf + Output=di-h-h-endiin-yyy-1b2-f01a-631s.log + Initial command: + /opt/g09/l1.exe /scratch/g09/Gau-15713.inp -scrdir=/scratch/g09/ + Entering Link 1 = /opt/g09/l1.exe PID= 15715. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 24-Feb-2015 + ****************************************** + %chk=di-h-h-endiin-yyy-1b2-f01a + %mem=5000MB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ---------------------------------------------------------------------- + #p freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=1.0 + 00 + ---------------------------------------------------------------------- + 1/10=4,30=1,38=1,111=298150,112=1000,113=1000000/1,3; + 2/12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3; + 4//1; + 5/5=2,38=5,98=1/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Tue Feb 24 16:33:52 2015, MaxMem= 655360000 cpu: 0.4 + (Enter /opt/g09/l101.exe) + --- + xxx + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -0.46479 -1.39009 -0.53437 + C 0.55924 -1.12704 1.0479 + C -1.71179 -1.3571 -0.40047 + C 1.27237 -0.0949 1.05942 + C 1.90837 1.11763 0.80217 + C -3.03516 -1.26012 0.02422 + C -3.7622 -0.0997 0.0706 + C 3.08828 1.25797 0.12084 + H 0.28984 -1.52457 -1.28741 + H 0.33789 -1.99384 1.64264 + C 3.81712 0.18374 -0.44214 + C 4.46644 -0.71901 -0.93872 + H 5.02492 -1.52053 -1.36391 + C -3.25362 1.17581 -0.26747 + C -2.84567 2.28772 -0.55091 + H -2.47057 3.252 -0.80485 + H 1.43383 2.01776 1.18715 + H 3.4924 2.25803 -0.00977 + H -3.53908 -2.18271 0.30475 + H -4.80083 -0.15564 0.38495 + + NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 1 12 12 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 0 0 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + Leave Link 101 at Tue Feb 24 16:33:53 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Feb 24 16:33:53 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.464792 -1.390086 -0.534365 + 2 6 0 0.559237 -1.127035 1.047902 + 3 6 0 -1.711787 -1.357100 -0.400472 + 4 6 0 1.272374 -0.094902 1.059422 + 5 6 0 1.908374 1.117629 0.802169 + 6 6 0 -3.035155 -1.260116 0.024219 + 7 6 0 -3.762200 -0.099697 0.070599 + 8 6 0 3.088283 1.257974 0.120838 + 9 1 0 0.289841 -1.524566 -1.287409 + 10 1 0 0.337891 -1.993839 1.642636 + 11 6 0 3.817123 0.183736 -0.442142 + 12 6 0 4.466439 -0.719010 -0.938721 + 13 1 0 5.024921 -1.520534 -1.363907 + 14 6 0 -3.253622 1.175810 -0.267466 + 15 6 0 -2.845673 2.287717 -0.550910 + 16 1 0 -2.470573 3.251998 -0.804846 + 17 1 0 1.433828 2.017758 1.187150 + 18 1 0 3.492401 2.258026 -0.009766 + 19 1 0 -3.539084 -2.182712 0.304747 + 20 1 0 -4.800832 -0.155643 0.384950 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.902998 0.000000 + 3 C 1.254596 2.703381 0.000000 + 4 C 2.689871 1.254590 3.553822 0.000000 + 5 C 3.702280 2.630413 4.547108 1.393164 0.000000 + 6 C 2.633567 3.739691 1.393223 4.580849 5.540520 + 7 C 3.592212 4.548116 2.450952 5.130763 5.845724 + 8 C 4.479493 3.597748 5.490997 2.451273 1.369706 + 9 H 1.074538 2.384173 2.195727 2.918377 3.737269 + 10 H 2.397530 1.074268 2.963259 2.195304 3.585252 + 11 C 4.562918 3.814731 5.739752 2.967841 2.462476 + 12 C 4.993084 4.402202 6.234368 3.818918 3.598283 + 13 H 5.553567 5.090579 6.807213 4.688983 4.622192 + 14 C 3.799030 4.644479 2.968262 4.884668 5.271974 + 15 C 4.381222 5.080368 3.820081 5.022783 5.079458 + 16 H 5.064115 5.638116 4.688609 5.356014 5.129640 + 17 H 4.264009 3.267112 4.879047 2.122667 1.087951 + 18 H 5.407708 4.602255 6.348650 3.407045 2.113974 + 19 H 3.283845 4.296856 2.125555 5.298926 6.388621 + 20 H 4.601112 5.487572 3.406257 6.110846 6.841691 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.370152 0.000000 + 8 C 6.621677 6.983904 0.000000 + 9 H 3.584118 4.504828 4.190103 0.000000 + 10 H 3.812488 4.782240 4.522700 2.967775 0.000000 + 11 C 7.018256 7.601932 1.414970 4.009300 4.603606 + 12 C 7.582477 8.313409 2.632574 4.267842 5.033240 + 13 H 8.182881 9.016101 3.697992 4.735700 5.588521 + 14 C 2.463035 1.414163 6.354313 4.570388 5.156950 + 15 C 3.599138 2.631737 6.059988 4.990729 5.768747 + 16 H 4.622259 3.697102 5.977784 5.537898 6.434007 + 17 H 5.662921 5.720927 2.109861 4.469923 4.183474 + 18 H 7.415353 7.628535 1.086496 5.118277 5.546145 + 19 H 1.088037 2.107975 7.469547 4.198664 4.105674 + 20 H 2.113670 1.086602 8.019115 5.530433 5.600644 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.217847 0.000000 + 13 H 2.283191 1.065423 0.000000 + 14 C 7.142140 7.977485 8.775348 0.000000 + 15 C 6.987948 7.915667 8.781229 1.217826 0.000000 + 16 H 7.005777 7.994308 8.903485 2.283090 1.065374 + 17 H 3.420281 4.604993 5.650075 4.979656 4.626863 + 18 H 2.143612 3.267178 4.296491 6.837136 6.361203 + 19 H 7.763485 8.232681 8.750147 3.418857 4.604096 + 20 H 8.664203 9.378262 10.073076 2.142959 3.266265 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 4.553652 0.000000 + 18 H 6.097310 2.393336 0.000000 + 19 H 5.648804 6.569051 8.322311 0.000000 + 20 H 4.296247 6.651179 8.646347 2.389027 0.000000 + Stoichiometry C12H8 + Framework group C1[X(C12H8)] + Deg. of freedom 54 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.464792 -1.390086 -0.534365 + 2 6 0 0.559237 -1.127035 1.047902 + 3 6 0 -1.711787 -1.357100 -0.400472 + 4 6 0 1.272374 -0.094902 1.059422 + 5 6 0 1.908374 1.117629 0.802169 + 6 6 0 -3.035155 -1.260116 0.024219 + 7 6 0 -3.762200 -0.099697 0.070599 + 8 6 0 3.088283 1.257974 0.120838 + 9 1 0 0.289841 -1.524566 -1.287409 + 10 1 0 0.337891 -1.993839 1.642636 + 11 6 0 3.817123 0.183736 -0.442142 + 12 6 0 4.466439 -0.719010 -0.938721 + 13 1 0 5.024921 -1.520534 -1.363907 + 14 6 0 -3.253622 1.175810 -0.267466 + 15 6 0 -2.845673 2.287717 -0.550910 + 16 1 0 -2.470573 3.251998 -0.804846 + 17 1 0 1.433828 2.017758 1.187150 + 18 1 0 3.492401 2.258026 -0.009766 + 19 1 0 -3.539084 -2.182712 0.304747 + 20 1 0 -4.800832 -0.155643 0.384950 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6895180 0.3930139 0.3477771 + Leave Link 202 at Tue Feb 24 16:33:53 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l301.exe) + Standard basis: 6-31G(d) (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 196 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions + 40 alpha electrons 40 beta electrons + nuclear repulsion energy 500.8360871441 Hartrees. + IExCor= 419 DFT=T Ex+Corr=B2PLYPD ExCW=0 ScaHFX= 0.530000 + ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0075204273 Hartrees. + Nuclear repulsion after empirical dispersion term = 500.8285667167 Hartrees. + Leave Link 301 at Tue Feb 24 16:33:53 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 196 RedAO= T NBF= 196 + NBsUse= 196 1.00D-06 NBFU= 196 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 1260 NPtTot= 160728 NUsed= 169821 NTot= 169853 + NSgBfM= 195 195 195 195 195 NAtAll= 20 20. + Leave Link 302 at Tue Feb 24 16:33:54 2015, MaxMem= 655360000 cpu: 3.3 + (Enter /opt/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Feb 24 16:33:54 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l401.exe) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -461.898822163250 + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Tue Feb 24 16:33:55 2015, MaxMem= 655360000 cpu: 6.7 + (Enter /opt/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 169628 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=190499139. + IEnd= 306066 IEndB= 306066 NGot= 655360000 MDV= 468738688 + LenX= 468738688 LenY= 468699831 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -460.350713402167 + DIIS: error= 3.73D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.350713402167 IErMin= 1 ErrMin= 3.73D-02 + ErrMax= 3.73D-02 EMaxC= 1.00D-01 BMatC= 3.29D-01 BMatP= 3.29D-01 + IDIUse=3 WtCom= 6.27D-01 WtEn= 3.73D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.138 Goal= None Shift= 0.000 + GapD= 0.138 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.69D-03 MaxDP=1.56D-01 OVMax= 1.30D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -460.541857302497 Delta-E= -0.191143900330 Rises=F Damp=T + DIIS: error= 1.10D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.541857302497 IErMin= 2 ErrMin= 1.10D-02 + ErrMax= 1.10D-02 EMaxC= 1.00D-01 BMatC= 3.79D-02 BMatP= 3.29D-01 + IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 + Coeff-Com: -0.364D+00 0.136D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.324D+00 0.132D+01 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=2.68D-03 MaxDP=9.44D-02 DE=-1.91D-01 OVMax= 5.21D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -460.699871442382 Delta-E= -0.158014139885 Rises=F Damp=F + DIIS: error= 1.42D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.699871442382 IErMin= 3 ErrMin= 1.42D-03 + ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 3.79D-02 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 + Coeff-Com: -0.684D-01 0.176D+00 0.893D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.674D-01 0.173D+00 0.894D+00 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=4.20D-04 MaxDP=6.82D-03 DE=-1.58D-01 OVMax= 2.17D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -460.700233121999 Delta-E= -0.000361679617 Rises=F Damp=F + DIIS: error= 1.51D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -460.700233121999 IErMin= 3 ErrMin= 1.42D-03 + ErrMax= 1.51D-03 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.26D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 + Coeff-Com: -0.192D-01 0.289D-01 0.496D+00 0.494D+00 + Coeff-En: 0.000D+00 0.000D+00 0.425D+00 0.575D+00 + Coeff: -0.189D-01 0.284D-01 0.495D+00 0.496D+00 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.91D-04 MaxDP=4.33D-03 DE=-3.62D-04 OVMax= 1.42D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -460.701285021658 Delta-E= -0.001051899658 Rises=F Damp=F + DIIS: error= 4.22D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.701285021658 IErMin= 5 ErrMin= 4.22D-04 + ErrMax= 4.22D-04 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 1.05D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 + Coeff-Com: -0.462D-02 0.210D-02 0.183D+00 0.239D+00 0.580D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.460D-02 0.209D-02 0.182D+00 0.238D+00 0.582D+00 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=5.25D-05 MaxDP=1.67D-03 DE=-1.05D-03 OVMax= 5.33D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -460.701331756776 Delta-E= -0.000046735119 Rises=F Damp=F + DIIS: error= 2.42D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.701331756776 IErMin= 6 ErrMin= 2.42D-04 + ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 4.79D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 + Coeff-Com: -0.102D-04-0.301D-02 0.385D-01 0.689D-01 0.343D+00 0.553D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.125D+00 0.875D+00 + Coeff: -0.102D-04-0.300D-02 0.384D-01 0.687D-01 0.342D+00 0.554D+00 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=2.41D-05 MaxDP=6.68D-04 DE=-4.67D-05 OVMax= 2.50D-03 + + Cycle 7 Pass 0 IDiag 1: + E= -460.701346450209 Delta-E= -0.000014693433 Rises=F Damp=F + DIIS: error= 7.58D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.701346450209 IErMin= 7 ErrMin= 7.58D-05 + ErrMax= 7.58D-05 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 1.13D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.871D-03-0.176D-02-0.194D-01-0.193D-01 0.338D-01 0.278D+00 + Coeff-Com: 0.727D+00 + Coeff: 0.871D-03-0.176D-02-0.194D-01-0.193D-01 0.338D-01 0.278D+00 + Coeff: 0.727D+00 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.26D-05 MaxDP=2.66D-04 DE=-1.47D-05 OVMax= 1.16D-03 + + Cycle 8 Pass 0 IDiag 1: + E= -460.701349639671 Delta-E= -0.000003189462 Rises=F Damp=F + DIIS: error= 3.76D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -460.701349639671 IErMin= 8 ErrMin= 3.76D-05 + ErrMax= 3.76D-05 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 1.67D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.406D-03-0.834D-04-0.198D-01-0.276D-01-0.725D-01 0.264D-02 + Coeff-Com: 0.388D+00 0.728D+00 + Coeff: 0.406D-03-0.834D-04-0.198D-01-0.276D-01-0.725D-01 0.264D-02 + Coeff: 0.388D+00 0.728D+00 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=6.70D-06 MaxDP=1.09D-04 DE=-3.19D-06 OVMax= 7.25D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 9 Pass 1 IDiag 1: + E= -460.701362176475 Delta-E= -0.000012536804 Rises=F Damp=F + DIIS: error= 1.73D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.701362176475 IErMin= 1 ErrMin= 1.73D-05 + ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 3.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=6.70D-06 MaxDP=1.09D-04 DE=-1.25D-05 OVMax= 2.74D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -460.701362225147 Delta-E= -0.000000048671 Rises=F Damp=F + DIIS: error= 1.36D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.701362225147 IErMin= 2 ErrMin= 1.36D-05 + ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 4.40D-08 BMatP= 3.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.529D+00 0.471D+00 + Coeff: 0.529D+00 0.471D+00 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=3.76D-05 DE=-4.87D-08 OVMax= 1.26D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -460.701362277963 Delta-E= -0.000000052817 Rises=F Damp=F + DIIS: error= 3.84D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.701362277963 IErMin= 3 ErrMin= 3.84D-06 + ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 3.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.587D-01 0.114D+00 0.945D+00 + Coeff: -0.587D-01 0.114D+00 0.945D+00 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=7.45D-07 MaxDP=1.39D-05 DE=-5.28D-08 OVMax= 6.98D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -460.701362285286 Delta-E= -0.000000007322 Rises=F Damp=F + DIIS: error= 3.36D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -460.701362285286 IErMin= 4 ErrMin= 3.36D-06 + ErrMax= 3.36D-06 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 2.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D+00-0.356D-01 0.664D+00 0.540D+00 + Coeff: -0.168D+00-0.356D-01 0.664D+00 0.540D+00 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=4.04D-07 MaxDP=1.02D-05 DE=-7.32D-09 OVMax= 3.96D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -460.701362289648 Delta-E= -0.000000004363 Rises=F Damp=F + DIIS: error= 7.48D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.701362289648 IErMin= 5 ErrMin= 7.48D-07 + ErrMax= 7.48D-07 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 2.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.541D-01-0.334D-01 0.811D-01 0.211D+00 0.795D+00 + Coeff: -0.541D-01-0.334D-01 0.811D-01 0.211D+00 0.795D+00 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.60D-07 MaxDP=2.95D-06 DE=-4.36D-09 OVMax= 1.36D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -460.701362290049 Delta-E= -0.000000000401 Rises=F Damp=F + DIIS: error= 5.27D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.701362290049 IErMin= 6 ErrMin= 5.27D-07 + ErrMax= 5.27D-07 EMaxC= 1.00D-01 BMatC= 8.17D-11 BMatP= 1.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.666D-02-0.140D-01-0.122D+00 0.619D-02 0.511D+00 0.613D+00 + Coeff: 0.666D-02-0.140D-01-0.122D+00 0.619D-02 0.511D+00 0.613D+00 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=8.09D-08 MaxDP=1.36D-06 DE=-4.01D-10 OVMax= 8.01D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -460.701362290171 Delta-E= -0.000000000122 Rises=F Damp=F + DIIS: error= 1.08D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.701362290171 IErMin= 7 ErrMin= 1.08D-07 + ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 6.02D-12 BMatP= 8.17D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.960D-02-0.251D-02-0.670D-01-0.149D-01 0.141D+00 0.288D+00 + Coeff-Com: 0.645D+00 + Coeff: 0.960D-02-0.251D-02-0.670D-01-0.149D-01 0.141D+00 0.288D+00 + Coeff: 0.645D+00 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.75D-08 MaxDP=3.67D-07 DE=-1.22D-10 OVMax= 1.14D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -460.701362290180 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 3.94D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -460.701362290180 IErMin= 8 ErrMin= 3.94D-08 + ErrMax= 3.94D-08 EMaxC= 1.00D-01 BMatC= 6.36D-13 BMatP= 6.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.319D-02 0.363D-03-0.152D-01-0.365D-02 0.253D-02 0.629D-01 + Coeff-Com: 0.253D+00 0.697D+00 + Coeff: 0.319D-02 0.363D-03-0.152D-01-0.365D-02 0.253D-02 0.629D-01 + Coeff: 0.253D+00 0.697D+00 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=7.18D-09 MaxDP=2.53D-07 DE=-9.09D-12 OVMax= 5.69D-07 + + SCF Done: E(RB2PLYPD) = -460.701362290 A.U. after 16 cycles + Convg = 0.7183D-08 -V/T = 2.0072 + KE= 4.574056498535D+02 PE=-2.070286569942D+03 EE= 6.513509910811D+02 + Leave Link 502 at Tue Feb 24 16:34:23 2015, MaxMem= 655360000 cpu: 148.2 + (Enter /opt/g09/l801.exe) + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.14D-04 + Largest core mixing into a valence orbital is 2.68D-05 + Range of M.O.s used for correlation: 13 196 + NBasis= 196 NAE= 40 NBE= 40 NFC= 12 NFV= 0 + NROrb= 184 NOA= 28 NOB= 28 NVA= 156 NVB= 156 + + **** Warning!!: The largest alpha MO coefficient is 0.16973882D+02 + + Leave Link 801 at Tue Feb 24 16:34:23 2015, MaxMem= 655360000 cpu: 0.9 + (Enter /opt/g09/l906.exe) + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Frozen-core derivative calculation, NFC= 12 NFV= 0. + FulOut=F Deriv=T AODrv=T NAtomX= 20 + MMem= 0 MDisk= 28 MDiskD= 28 + W3Min= 1536640 MinDsk= 4226074 NBas6D= 196 + NBas2D= 19630 NTT= 19306 LW2= 3000000 + MDV= 654928106 MDiskM= 46267 NBas2p= 17305 + Disk-based method using ON**2 memory for 28 occupieds at a time. + Permanent disk used for amplitudes= 48367800 words. + Estimated scratch disk usage= 367309500 words. + IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 + IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 + Actual scratch disk usage= 329764540 words. + JobTyp=1 Pass 1: I= 13 to 40 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1476043800D+00 E2= -0.7045432336D-01 + alpha-beta T2 = 0.8115284985D+00 E2= -0.3866839558D+00 + beta-beta T2 = 0.1476043800D+00 E2= -0.7045432336D-01 + The integrals were generated 1 times. + E2(B2PLYPD) = -0.5275926025D+00 E(B2PLYPD) = -0.46122895489270D+03 + Leave Link 906 at Tue Feb 24 16:39:47 2015, MaxMem= 655360000 cpu: 1819.5 + (Enter /opt/g09/l1101.exe) + Using compressed Sx but separate Hx and Fx, NAtomX= 20. + Will process 21 centers per pass. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Tue Feb 24 16:39:47 2015, MaxMem= 655360000 cpu: 2.2 + (Enter /opt/g09/l1102.exe) + Leave Link 1102 at Tue Feb 24 16:39:47 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 20. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359736. + G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 16:40:27 2015, MaxMem= 655360000 cpu: 234.8 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359796 using IRadAn= 2. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=187196398. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations simultaneously, MaxMat= 0. + There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 60 vectors produced by pass 0 Test12= 9.90D-15 1.59D-09 XBig12= 6.61D+02 2.46D+01. + AX will form 60 AO Fock derivatives at one time. + 60 vectors produced by pass 1 Test12= 9.90D-15 1.59D-09 XBig12= 8.22D+01 2.54D+00. + 60 vectors produced by pass 2 Test12= 9.90D-15 1.59D-09 XBig12= 2.72D+00 2.04D-01. + 60 vectors produced by pass 3 Test12= 9.90D-15 1.59D-09 XBig12= 2.12D-02 1.52D-02. + 60 vectors produced by pass 4 Test12= 9.90D-15 1.59D-09 XBig12= 1.01D-04 9.80D-04. + 60 vectors produced by pass 5 Test12= 9.90D-15 1.59D-09 XBig12= 3.13D-07 4.83D-05. + 40 vectors produced by pass 6 Test12= 9.90D-15 1.59D-09 XBig12= 7.17D-10 1.95D-06. + 3 vectors produced by pass 7 Test12= 9.90D-15 1.59D-09 XBig12= 1.73D-12 1.41D-07. + 2 vectors produced by pass 8 Test12= 9.90D-15 1.59D-09 XBig12= 4.49D-15 8.59D-09. + Inverted reduced A of dimension 405 with in-core refinement. + FullF1: Do perturbations 1 to 63. + Saving first derivative matrices. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 16:41:36 2015, MaxMem= 655360000 cpu: 392.2 + (Enter /opt/g09/l811.exe) + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + MOERI=1 MOERIx=1 NAtoms= 20 NAtomX= 20. + Discarding MO integrals. + MO basis two electron integral derivatives will not be stored on disk. + IAlg= 3 DoFC=T DoPWx=T Debug=F. + Frozen-core window: NFC= 12 NFV= 0. + Reordered first order wavefunction length = 77875200 + In DefCFB: NBatch= 1 ICI= 40 ICA=156 LFMax= 39 + Large arrays: LIAPS= 958863360 LIARS= 128419200 words. + In StABat: MaxSiz= 15 MinSiz= 2 NAtomB= 14 + DoIAMN: NPSUse= 8. + Leave Link 811 at Tue Feb 24 16:54:37 2015, MaxMem= 655360000 cpu: 4453.2 + (Enter /opt/g09/l804.exe) + Frozen-core window: NFC= 12 NFV= 0. + Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 40 LenV= 654390363 + LASXX= 128981190 LTotXX= 128981190 LenRXX= 260164750 + LTotAB= 131183560 MaxLAS= 126427840 LenRXY= 0 + NonZer= 389145940 LenScr= 586008576 LnRSAI= 126427840 + LnScr1= 190417920 LExtra= 0 Total= 1163019086 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 40. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Complete sort for second half transformation. + Second half transformation complete. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1476043800D+00 E2= -0.7045432336D-01 + alpha-beta T2 = 0.8115284985D+00 E2= -0.3866839558D+00 + beta-beta T2 = 0.1476043800D+00 E2= -0.7045432336D-01 + E2(B2PLYPD) = -0.5275926025D+00 E(B2PLYPD) = -0.46122895489270D+03 + Leave Link 804 at Tue Feb 24 16:57:36 2015, MaxMem= 655360000 cpu: 985.7 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Computing MP2/KS-MP2 derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=11111111111111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359796 using IRadAn= 0. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=187201109. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.00D-03 Max=3.83D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=6.68D-04 Max=1.91D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=3.38D-04 Max=1.38D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.61D-04 Max=6.18D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.19D-04 Max=4.99D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=6.95D-05 Max=1.44D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=3.44D-05 Max=1.31D-03 + LinEq1: Iter= 7 NonCon= 1 RMS=2.85D-05 Max=7.57D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=1.67D-05 Max=4.82D-04 + LinEq1: Iter= 9 NonCon= 1 RMS=1.30D-05 Max=2.63D-04 + LinEq1: Iter= 10 NonCon= 1 RMS=5.16D-06 Max=9.33D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=2.15D-06 Max=3.99D-05 + LinEq1: Iter= 12 NonCon= 1 RMS=8.86D-07 Max=2.19D-05 + LinEq1: Iter= 13 NonCon= 1 RMS=2.86D-07 Max=5.14D-06 + LinEq1: Iter= 14 NonCon= 1 RMS=1.61D-07 Max=4.29D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=7.30D-08 Max=1.31D-06 + LinEq1: Iter= 16 NonCon= 1 RMS=3.44D-08 Max=5.57D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=2.43D-08 Max=4.42D-07 + LinEq1: Iter= 18 NonCon= 1 RMS=1.21D-08 Max=3.17D-07 + LinEq1: Iter= 19 NonCon= 1 RMS=4.49D-09 Max=1.27D-07 + LinEq1: Iter= 20 NonCon= 1 RMS=1.65D-09 Max=3.34D-08 + LinEq1: Iter= 21 NonCon= 1 RMS=6.56D-10 Max=1.10D-08 + LinEq1: Iter= 22 NonCon= 1 RMS=2.84D-10 Max=3.02D-09 + LinEq1: Iter= 23 NonCon= 1 RMS=7.97D-11 Max=1.28D-09 + LinEq1: Iter= 24 NonCon= 0 RMS=3.47D-11 Max=6.95D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 16:58:19 2015, MaxMem= 655360000 cpu: 256.4 + (Enter /opt/g09/l1102.exe) + Use density number 2. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Tue Feb 24 16:58:19 2015, MaxMem= 655360000 cpu: 0.6 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for generalized density number 2 NAtomX= 20. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359736. + G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 16:59:06 2015, MaxMem= 655360000 cpu: 241.9 + (Enter /opt/g09/l1112.exe) + MP22nd: MDV= 655360000 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Generate precomputed XC quadrature information. + This link is doing NAtomX= 20 total of 63 degrees of freedom. + Using ON3 I/O method in MakUI. + Frozen-core window: NFC= 12 NFV= 0. + Using Ix for Sx. + Use MO integrals over full window. + Using OV2 memory method for fx*t*t/D, MaxI= 40 DoOO2=F NP= 8. + R2 and R3 integrals will be kept in memory, NReq= 376563530. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + DD1Dir will call FoFMem 1 times, MxPair= 3980 + NAB= 1600 NAA= 780 NBB= 0. + Symmetry is being used. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Discarding MO integrals. + Leave Link 1112 at Tue Feb 24 17:10:19 2015, MaxMem= 655360000 cpu: 4976.6 + (Enter /opt/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.65886 -10.65835 -10.65765 -10.65686 -10.64429 + Alpha occ. eigenvalues -- -10.64392 -10.63592 -10.63575 -10.63193 -10.63127 + Alpha occ. eigenvalues -- -10.62672 -10.62647 -0.94518 -0.94132 -0.88655 + Alpha occ. eigenvalues -- -0.86645 -0.84127 -0.82228 -0.74582 -0.73398 + Alpha occ. eigenvalues -- -0.63969 -0.63255 -0.59249 -0.59006 -0.56655 + Alpha occ. eigenvalues -- -0.56521 -0.53653 -0.53472 -0.48009 -0.47920 + Alpha occ. eigenvalues -- -0.44223 -0.40030 -0.38148 -0.33021 -0.32035 + Alpha occ. eigenvalues -- -0.31990 -0.31831 -0.30793 -0.28989 -0.19814 + Alpha virt. eigenvalues -- -0.05357 0.04096 0.07812 0.09887 0.10459 + Alpha virt. eigenvalues -- 0.11993 0.12736 0.18205 0.18230 0.18567 + Alpha virt. eigenvalues -- 0.20232 0.20501 0.20893 0.21190 0.22539 + Alpha virt. eigenvalues -- 0.22940 0.24652 0.29690 0.32974 0.33105 + Alpha virt. eigenvalues -- 0.44619 0.44746 0.46311 0.47204 0.48443 + Alpha virt. eigenvalues -- 0.49757 0.50894 0.51514 0.52067 0.54667 + Alpha virt. eigenvalues -- 0.58460 0.59737 0.60494 0.61388 0.63472 + Alpha virt. eigenvalues -- 0.65042 0.65645 0.66063 0.67180 0.67298 + Alpha virt. eigenvalues -- 0.69833 0.71205 0.71418 0.74099 0.75489 + Alpha virt. eigenvalues -- 0.77117 0.77573 0.78025 0.80210 0.81109 + Alpha virt. eigenvalues -- 0.83611 0.83655 0.85187 0.87710 0.89103 + Alpha virt. eigenvalues -- 0.91668 0.92954 0.94078 0.94365 0.96649 + Alpha virt. eigenvalues -- 0.97214 0.98053 0.98759 0.99229 1.02640 + Alpha virt. eigenvalues -- 1.03982 1.05135 1.05630 1.09278 1.10872 + Alpha virt. eigenvalues -- 1.13373 1.13483 1.19216 1.19663 1.24789 + Alpha virt. eigenvalues -- 1.29833 1.30027 1.34308 1.35876 1.36416 + Alpha virt. eigenvalues -- 1.45497 1.46713 1.52742 1.53565 1.55469 + Alpha virt. eigenvalues -- 1.56139 1.60630 1.64171 1.64794 1.66478 + Alpha virt. eigenvalues -- 1.66606 1.67133 1.67318 1.69583 1.72052 + Alpha virt. eigenvalues -- 1.74143 1.75113 1.76897 1.78991 1.81494 + Alpha virt. eigenvalues -- 1.88094 1.89766 1.91102 2.00873 2.02237 + Alpha virt. eigenvalues -- 2.03708 2.04253 2.05056 2.06978 2.07849 + Alpha virt. eigenvalues -- 2.09395 2.09625 2.11437 2.14150 2.14577 + Alpha virt. eigenvalues -- 2.21130 2.24153 2.25287 2.25492 2.35000 + Alpha virt. eigenvalues -- 2.37373 2.38128 2.41420 2.46451 2.49475 + Alpha virt. eigenvalues -- 2.51791 2.61763 2.62417 2.71781 2.72087 + Alpha virt. eigenvalues -- 2.85440 2.86257 2.86810 2.87331 2.88117 + Alpha virt. eigenvalues -- 2.88736 3.02424 3.09240 3.23778 3.24070 + Alpha virt. eigenvalues -- 3.38082 3.39567 3.59199 3.59667 4.22657 + Alpha virt. eigenvalues -- 4.23026 4.30557 4.33360 4.39157 4.39790 + Alpha virt. eigenvalues -- 4.44545 4.47385 4.68661 4.72008 4.97571 + Alpha virt. eigenvalues -- 4.99787 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.336986 0.087076 0.808513 -0.022995 -0.000537 -0.142008 + 2 C 0.087076 5.321558 -0.024985 0.812092 -0.138264 -0.000278 + 3 C 0.808513 -0.024985 4.676266 -0.008212 -0.000080 0.421617 + 4 C -0.022995 0.812092 -0.008212 4.675258 0.424057 0.000116 + 5 C -0.000537 -0.138264 -0.000080 0.424057 5.094004 0.000002 + 6 C -0.142008 -0.000278 0.421617 0.000116 0.000002 5.105761 + 7 C 0.000520 0.000151 -0.038167 0.000111 0.000001 0.521703 + 8 C 0.000187 0.000822 0.000017 -0.038774 0.519312 0.000000 + 9 H 0.365414 -0.030533 -0.014492 -0.011578 -0.000015 0.002269 + 10 H -0.030407 0.365856 -0.011219 -0.016118 0.002393 -0.000047 + 11 C -0.000021 -0.000740 0.000014 -0.008983 -0.024387 0.000000 + 12 C -0.000057 -0.000538 0.000002 -0.001756 0.005463 0.000000 + 13 H 0.000000 0.000007 0.000000 0.000029 -0.000035 0.000000 + 14 C -0.000564 0.000066 -0.009733 0.000034 -0.000004 -0.025095 + 15 C -0.000525 -0.000031 -0.001711 -0.000083 0.000004 0.005262 + 16 H 0.000007 0.000000 0.000029 -0.000001 0.000001 -0.000035 + 17 H 0.000081 0.000917 0.000039 -0.026471 0.367930 0.000001 + 18 H 0.000000 -0.000082 0.000000 0.002164 -0.042582 0.000000 + 19 H 0.001082 -0.000034 -0.028354 -0.000011 0.000000 0.368417 + 20 H -0.000090 -0.000002 0.002109 0.000000 0.000000 -0.043233 + 7 8 9 10 11 12 + 1 C 0.000520 0.000187 0.365414 -0.030407 -0.000021 -0.000057 + 2 C 0.000151 0.000822 -0.030533 0.365856 -0.000740 -0.000538 + 3 C -0.038167 0.000017 -0.014492 -0.011219 0.000014 0.000002 + 4 C 0.000111 -0.038774 -0.011578 -0.016118 -0.008983 -0.001756 + 5 C 0.000001 0.519312 -0.000015 0.002393 -0.024387 0.005463 + 6 C 0.521703 0.000000 0.002269 -0.000047 0.000000 0.000000 + 7 C 5.219706 0.000000 -0.000032 0.000072 0.000000 0.000000 + 8 C 0.000000 5.223966 0.000439 -0.000047 0.411139 -0.210491 + 9 H -0.000032 0.000439 0.461757 0.000665 0.000284 0.000042 + 10 H 0.000072 -0.000047 0.000665 0.471195 0.000014 0.000010 + 11 C 0.000000 0.411139 0.000284 0.000014 4.553536 0.803171 + 12 C 0.000000 -0.210491 0.000042 0.000010 0.803171 5.562539 + 13 H 0.000000 0.002527 0.000001 0.000000 0.021043 0.338906 + 14 C 0.412876 0.000000 0.000013 -0.000004 0.000000 0.000000 + 15 C -0.212090 0.000003 0.000011 -0.000002 0.000000 0.000000 + 16 H 0.002529 0.000000 0.000000 0.000000 0.000000 0.000000 + 17 H -0.000001 -0.039927 -0.000006 -0.000045 0.001784 -0.000124 + 18 H 0.000000 0.367796 0.000001 0.000001 -0.024707 0.001553 + 19 H -0.039974 0.000000 -0.000032 0.000031 0.000000 0.000000 + 20 H 0.367260 0.000000 0.000001 0.000000 0.000000 0.000000 + 13 14 15 16 17 18 + 1 C 0.000000 -0.000564 -0.000525 0.000007 0.000081 0.000000 + 2 C 0.000007 0.000066 -0.000031 0.000000 0.000917 -0.000082 + 3 C 0.000000 -0.009733 -0.001711 0.000029 0.000039 0.000000 + 4 C 0.000029 0.000034 -0.000083 -0.000001 -0.026471 0.002164 + 5 C -0.000035 -0.000004 0.000004 0.000001 0.367930 -0.042582 + 6 C 0.000000 -0.025095 0.005262 -0.000035 0.000001 0.000000 + 7 C 0.000000 0.412876 -0.212090 0.002529 -0.000001 0.000000 + 8 C 0.002527 0.000000 0.000003 0.000000 -0.039927 0.367796 + 9 H 0.000001 0.000013 0.000011 0.000000 -0.000006 0.000001 + 10 H 0.000000 -0.000004 -0.000002 0.000000 -0.000045 0.000001 + 11 C 0.021043 0.000000 0.000000 0.000000 0.001784 -0.024707 + 12 C 0.338906 0.000000 0.000000 0.000000 -0.000124 0.001553 + 13 H 0.396304 0.000000 0.000000 0.000000 0.000000 0.000010 + 14 C 0.000000 4.549762 0.800031 0.021181 0.000003 0.000000 + 15 C 0.000000 0.800031 5.564387 0.338795 0.000051 0.000000 + 16 H 0.000000 0.021181 0.338795 0.396861 0.000005 0.000000 + 17 H 0.000000 0.000003 0.000051 0.000005 0.505646 -0.002885 + 18 H 0.000010 0.000000 0.000000 0.000000 -0.002885 0.505911 + 19 H 0.000000 0.001827 -0.000123 0.000000 0.000000 0.000000 + 20 H 0.000000 -0.024220 0.001645 0.000011 0.000000 0.000000 + 19 20 + 1 C 0.001082 -0.000090 + 2 C -0.000034 -0.000002 + 3 C -0.028354 0.002109 + 4 C -0.000011 0.000000 + 5 C 0.000000 0.000000 + 6 C 0.368417 -0.043233 + 7 C -0.039974 0.367260 + 8 C 0.000000 0.000000 + 9 H -0.000032 0.000001 + 10 H 0.000031 0.000000 + 11 C 0.000000 0.000000 + 12 C 0.000000 0.000000 + 13 H 0.000000 0.000000 + 14 C 0.001827 -0.024220 + 15 C -0.000123 0.001645 + 16 H 0.000000 0.000011 + 17 H 0.000000 0.000000 + 18 H 0.000000 0.000000 + 19 H 0.511794 -0.002934 + 20 H -0.002934 0.506591 + Mulliken atomic charges: + 1 + 1 C -0.402663 + 2 C -0.393057 + 3 C 0.228346 + 4 C 0.221123 + 5 C -0.207264 + 6 C -0.214452 + 7 C -0.234664 + 8 C -0.236970 + 9 H 0.225791 + 10 H 0.217653 + 11 C 0.267853 + 12 C -0.498720 + 13 H 0.241207 + 14 C 0.273828 + 15 C -0.495624 + 16 H 0.240615 + 17 H 0.193002 + 18 H 0.192822 + 19 H 0.188312 + 20 H 0.192863 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.176872 + 2 C -0.175404 + 3 C 0.228346 + 4 C 0.221123 + 5 C -0.014262 + 6 C -0.026140 + 7 C -0.041801 + 8 C -0.044148 + 11 C 0.267853 + 12 C -0.257513 + 14 C 0.273828 + 15 C -0.255008 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C -0.030466 + 2 C 0.041537 + 3 C -0.265125 + 4 C -0.216558 + 5 C 0.162341 + 6 C 0.249637 + 7 C -0.055123 + 8 C -0.008105 + 9 H 0.115170 + 10 H 0.118810 + 11 C -0.025191 + 12 C -0.310757 + 13 H 0.221282 + 14 C -0.051321 + 15 C -0.247570 + 16 H 0.201231 + 17 H 0.030059 + 18 H 0.019428 + 19 H 0.023335 + 20 H 0.027386 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.084704 + 2 C 0.160347 + 3 C -0.265125 + 4 C -0.216558 + 5 C 0.192400 + 6 C 0.272972 + 7 C -0.027737 + 8 C 0.011324 + 9 H 0.000000 + 10 H 0.000000 + 11 C -0.025191 + 12 C -0.089476 + 13 H 0.000000 + 14 C -0.051321 + 15 C -0.046339 + 16 H 0.000000 + 17 H 0.000000 + 18 H 0.000000 + 19 H 0.000000 + 20 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 3072.5667 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.2460 Y= -0.1359 Z= 0.1493 Tot= 0.3183 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -64.2661 YY= -56.9740 ZZ= -70.0155 + XY= 1.8686 XZ= -5.1286 YZ= -0.2865 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.5142 YY= 6.7778 ZZ= -6.2636 + XY= 1.8686 XZ= -5.1286 YZ= -0.2865 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -16.6544 YYY= 20.6351 ZZZ= -0.1676 XYY= 7.8135 + XXY= -30.0990 XXZ= -6.0207 XZZ= 5.3557 YZZ= -5.3676 + YYZ= -1.5592 XYZ= 15.6994 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3170.7195 YYYY= -611.4790 ZZZZ= -263.2547 XXXY= -17.3048 + XXXZ= -142.0770 YYYX= -16.9382 YYYZ= -28.0433 ZZZX= -13.7009 + ZZZY= 0.8917 XXYY= -595.8589 XXZZ= -624.8616 YYZZ= -148.3447 + XXYZ= 36.3549 YYXZ= -8.9254 ZZXY= -15.9623 + N-N= 5.008285667167D+02 E-N=-2.070286569660D+03 KE= 4.574056498535D+02 + Exact polarizability: 302.641 1.304 137.063 -8.634 0.686 69.751 + Approx polarizability: 464.232 35.840 200.303 6.794 8.450 94.178 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Feb 24 17:10:19 2015, MaxMem= 655360000 cpu: 1.2 + (Enter /opt/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 2. + R6Disp: Adding dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Tue Feb 24 17:10:19 2015, MaxMem= 655360000 cpu: 1.0 + (Enter /opt/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Feb 24 17:10:19 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Tue Feb 24 17:10:52 2015, MaxMem= 655360000 cpu: 257.3 + (Enter /opt/g09/l716.exe) + Dipole =-6.55975692D-02-6.32119784D-02 4.48807733D-02 + Polarizability= 3.02641444D+02 1.30354731D+00 1.37062974D+02 + -8.63400271D+00 6.86401420D-01 6.97507564D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -520.2148 -2.2510 -0.0002 0.0005 0.0009 1.4330 + Low frequencies --- 4.1751 9.1525 24.7754 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 17.7171716 12.1092077 18.9614905 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -520.2148 9.0958 24.7742 + Red. masses -- 9.2273 5.3772 4.9722 + Frc consts -- 1.4713 0.0003 0.0018 + IR Inten -- 0.5774 0.0144 0.0190 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.26 0.12 0.52 0.03 0.18 -0.04 0.07 0.06 0.08 + 2 6 -0.32 -0.02 -0.51 -0.01 0.16 -0.01 0.06 -0.02 0.10 + 3 6 0.04 0.00 0.06 0.03 0.09 -0.06 0.07 0.06 0.05 + 4 6 -0.04 -0.02 -0.05 0.05 0.11 -0.01 0.07 -0.03 0.16 + 5 6 -0.05 -0.07 0.01 0.15 0.06 -0.04 0.11 -0.04 0.23 + 6 6 0.09 -0.02 -0.01 0.01 -0.05 -0.07 0.05 0.02 0.00 + 7 6 0.01 0.01 -0.02 -0.09 -0.11 -0.02 -0.01 -0.01 -0.08 + 8 6 0.01 -0.02 0.01 0.17 -0.05 -0.02 0.04 -0.03 0.12 + 9 1 -0.33 0.04 -0.12 0.05 0.27 -0.04 0.09 0.08 0.09 + 10 1 0.20 0.23 0.13 -0.09 0.19 0.01 0.06 -0.06 0.05 + 11 6 0.00 0.01 0.00 0.10 -0.13 0.03 -0.09 -0.01 -0.09 + 12 6 0.00 0.00 0.00 0.05 -0.19 0.08 -0.21 0.01 -0.28 + 13 1 0.00 0.00 0.00 -0.01 -0.25 0.12 -0.31 0.02 -0.44 + 14 6 -0.01 0.00 0.00 -0.20 -0.05 0.05 -0.06 0.00 -0.12 + 15 6 0.00 0.00 0.00 -0.30 0.00 0.11 -0.11 0.00 -0.17 + 16 1 0.00 0.00 0.00 -0.38 0.05 0.16 -0.15 0.01 -0.21 + 17 1 -0.04 -0.07 0.04 0.21 0.11 -0.08 0.20 -0.05 0.37 + 18 1 -0.01 -0.01 0.04 0.25 -0.09 -0.04 0.09 -0.04 0.20 + 19 1 0.07 -0.02 -0.05 0.09 -0.11 -0.12 0.08 0.01 0.02 + 20 1 0.00 -0.03 -0.07 -0.09 -0.22 -0.03 -0.01 -0.05 -0.11 + 4 5 6 + A A A + Frequencies -- 32.6878 76.2096 83.4120 + Red. masses -- 5.1156 4.4745 4.7740 + Frc consts -- 0.0032 0.0153 0.0196 + IR Inten -- 0.0415 0.2601 0.0777 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.10 -0.02 -0.05 -0.02 -0.06 0.19 0.15 0.00 -0.02 + 2 6 0.05 -0.12 -0.13 0.03 -0.05 0.16 0.10 -0.15 0.04 + 3 6 -0.09 0.04 0.05 -0.03 0.01 0.13 0.15 0.08 -0.04 + 4 6 0.06 -0.13 -0.09 0.08 -0.08 0.07 0.03 -0.11 0.09 + 5 6 0.05 -0.10 0.02 0.02 -0.07 -0.05 -0.12 -0.06 -0.05 + 6 6 -0.05 0.07 0.16 -0.10 0.02 -0.11 0.16 0.07 0.00 + 7 6 -0.06 0.06 0.13 -0.12 0.01 -0.23 0.11 0.03 0.03 + 8 6 0.08 -0.02 0.09 -0.02 -0.03 -0.11 -0.18 -0.01 -0.14 + 9 1 -0.17 -0.05 -0.11 -0.02 -0.12 0.21 0.17 0.01 0.00 + 10 1 0.09 -0.17 -0.17 0.03 -0.02 0.20 0.12 -0.21 -0.03 + 11 6 0.15 0.05 0.05 0.08 0.02 -0.08 -0.10 -0.02 -0.01 + 12 6 0.22 0.12 0.02 0.20 0.10 -0.06 -0.03 -0.05 0.13 + 13 1 0.28 0.18 -0.01 0.29 0.16 -0.05 0.04 -0.07 0.25 + 14 6 -0.13 0.04 -0.05 -0.07 0.04 -0.05 -0.03 0.08 0.01 + 15 6 -0.19 0.02 -0.22 -0.04 0.07 0.14 -0.22 0.15 -0.01 + 16 1 -0.24 0.00 -0.36 0.00 0.10 0.30 -0.37 0.20 -0.03 + 17 1 0.02 -0.14 0.08 -0.01 -0.07 -0.09 -0.21 -0.07 -0.13 + 18 1 0.05 0.01 0.19 -0.11 0.00 -0.18 -0.30 0.01 -0.31 + 19 1 -0.01 0.08 0.28 -0.16 0.01 -0.22 0.20 0.05 0.01 + 20 1 -0.03 0.07 0.23 -0.19 -0.02 -0.45 0.13 -0.04 0.09 + 7 8 9 + A A A + Frequencies -- 129.1891 137.8124 251.5962 + Red. masses -- 4.2540 4.1348 5.0783 + Frc consts -- 0.0418 0.0463 0.1894 + IR Inten -- 0.3735 0.6840 4.7443 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.28 -0.04 -0.04 0.18 0.00 0.07 -0.05 -0.07 + 2 6 -0.15 0.03 0.11 0.22 -0.11 -0.12 0.10 -0.04 -0.06 + 3 6 0.00 0.12 -0.08 -0.03 0.12 0.12 0.11 0.17 0.09 + 4 6 -0.02 -0.06 0.16 0.15 -0.06 -0.02 -0.19 0.14 -0.04 + 5 6 -0.03 -0.08 0.01 0.02 0.02 0.01 -0.12 0.09 -0.04 + 6 6 0.01 -0.01 0.00 -0.07 0.00 0.02 0.11 0.09 0.12 + 7 6 -0.02 -0.03 0.10 -0.13 -0.03 -0.06 -0.09 -0.03 -0.07 + 8 6 -0.09 -0.09 -0.09 -0.03 0.09 -0.06 -0.03 -0.14 0.08 + 9 1 0.06 0.51 -0.02 -0.13 0.31 -0.11 0.05 -0.18 -0.07 + 10 1 -0.31 0.03 0.05 0.37 -0.25 -0.26 0.23 -0.11 -0.12 + 11 6 -0.01 -0.05 -0.05 -0.04 0.05 0.00 -0.08 -0.20 0.11 + 12 6 0.17 0.07 -0.04 -0.12 -0.08 0.14 0.11 0.06 -0.12 + 13 1 0.30 0.15 -0.02 -0.17 -0.17 0.24 0.21 0.20 -0.24 + 14 6 0.00 -0.06 0.04 -0.06 -0.04 -0.02 -0.16 -0.01 -0.08 + 15 6 0.12 -0.13 -0.09 0.14 -0.11 0.00 0.10 -0.06 0.08 + 16 1 0.19 -0.19 -0.18 0.28 -0.16 0.03 0.22 -0.09 0.16 + 17 1 -0.03 -0.06 -0.04 -0.03 -0.03 0.07 -0.04 0.17 -0.14 + 18 1 -0.18 -0.07 -0.21 -0.08 0.10 -0.11 0.13 -0.20 0.06 + 19 1 0.07 -0.06 -0.03 -0.04 -0.03 -0.04 0.26 0.05 0.24 + 20 1 0.01 -0.04 0.17 -0.16 -0.04 -0.19 -0.10 -0.15 -0.13 + 10 11 12 + A A A + Frequencies -- 258.2130 280.1972 291.4208 + Red. masses -- 4.2825 4.1025 3.8546 + Frc consts -- 0.1682 0.1898 0.1929 + IR Inten -- 1.0893 2.4842 2.1111 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.08 0.13 -0.04 -0.01 0.18 -0.06 0.00 0.07 0.11 + 2 6 0.09 0.01 -0.12 -0.08 -0.03 0.07 0.15 -0.07 0.04 + 3 6 -0.07 -0.18 0.09 0.01 -0.03 0.11 -0.02 -0.01 0.03 + 4 6 -0.05 0.11 0.08 0.01 -0.10 -0.07 -0.03 0.04 -0.02 + 5 6 0.02 0.07 0.13 -0.09 -0.07 -0.17 -0.11 0.06 -0.13 + 6 6 -0.06 -0.10 0.07 0.04 -0.05 0.17 -0.09 -0.04 -0.18 + 7 6 0.10 0.01 -0.07 0.06 -0.03 -0.10 0.02 0.02 0.07 + 8 6 -0.06 -0.07 -0.04 0.04 0.01 0.08 0.02 -0.04 0.07 + 9 1 -0.14 0.33 -0.14 0.00 0.40 -0.08 -0.01 0.25 0.07 + 10 1 0.26 -0.14 -0.27 -0.26 0.03 0.08 0.31 -0.13 0.01 + 11 6 -0.13 -0.12 -0.05 0.13 0.05 0.14 0.04 -0.08 0.17 + 12 6 0.13 0.02 0.02 -0.11 0.00 -0.08 -0.02 0.03 -0.12 + 13 1 0.25 0.10 0.04 -0.19 -0.02 -0.15 -0.03 0.08 -0.22 + 14 6 0.19 -0.03 -0.08 0.11 -0.06 -0.16 0.09 0.03 0.20 + 15 6 -0.10 0.11 0.03 -0.04 0.06 0.09 -0.05 -0.01 -0.14 + 16 1 -0.24 0.18 0.10 -0.13 0.13 0.20 -0.10 -0.01 -0.24 + 17 1 0.19 0.12 0.23 -0.28 -0.08 -0.36 -0.18 0.10 -0.32 + 18 1 0.03 -0.12 -0.11 -0.04 0.05 0.10 0.06 -0.06 0.02 + 19 1 -0.19 -0.02 0.10 0.03 0.00 0.28 -0.20 -0.07 -0.48 + 20 1 0.07 0.16 -0.13 0.04 0.06 -0.17 -0.01 0.04 -0.03 + 13 14 15 + A A A + Frequencies -- 380.4118 412.6858 452.7531 + Red. masses -- 4.5752 3.9540 6.5759 + Frc consts -- 0.3901 0.3968 0.7942 + IR Inten -- 3.8602 14.5160 1.6679 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 -0.03 0.06 0.00 -0.10 -0.18 0.03 0.04 -0.04 + 2 6 0.07 0.04 -0.09 -0.10 0.09 -0.14 0.05 -0.12 -0.02 + 3 6 -0.09 -0.12 -0.21 0.05 0.02 0.18 0.03 -0.19 0.03 + 4 6 0.17 0.00 0.22 0.08 -0.02 0.15 -0.34 0.15 0.21 + 5 6 0.01 0.06 0.01 0.04 0.00 0.06 -0.03 -0.05 0.02 + 6 6 -0.04 0.01 -0.01 0.02 0.01 0.05 0.03 0.00 0.01 + 7 6 -0.01 0.03 0.07 -0.03 -0.01 -0.10 0.01 0.02 -0.01 + 8 6 -0.03 0.01 -0.07 -0.05 0.01 -0.07 0.00 -0.05 -0.03 + 9 1 -0.05 -0.14 0.05 -0.09 -0.23 -0.24 0.02 0.29 -0.10 + 10 1 0.14 0.00 -0.11 -0.33 0.15 -0.14 0.25 -0.28 -0.17 + 11 6 0.09 -0.07 0.23 0.08 -0.02 0.15 0.36 0.22 -0.13 + 12 6 -0.06 0.03 -0.12 -0.05 0.01 -0.08 -0.04 -0.13 -0.03 + 13 1 0.03 0.03 -0.02 0.08 0.00 0.12 -0.04 -0.24 0.15 + 14 6 -0.12 0.01 -0.18 0.05 0.03 0.21 -0.17 0.11 0.03 + 15 6 0.05 0.02 0.10 -0.03 -0.02 -0.12 0.06 0.02 -0.02 + 16 1 0.05 -0.01 -0.02 0.05 0.02 0.13 0.12 0.00 -0.02 + 17 1 -0.14 0.10 -0.26 -0.06 0.02 -0.11 0.18 0.11 -0.07 + 18 1 -0.19 0.03 -0.46 -0.21 0.04 -0.37 -0.22 0.06 0.08 + 19 1 0.00 0.07 0.26 -0.03 -0.02 -0.13 -0.09 0.06 0.00 + 20 1 0.10 0.06 0.43 -0.12 -0.07 -0.43 0.01 -0.11 -0.03 + 16 17 18 + A A A + Frequencies -- 458.2600 495.5632 499.1834 + Red. masses -- 6.4205 1.5681 1.5290 + Frc consts -- 0.7944 0.2269 0.2245 + IR Inten -- 8.6594 4.5394 137.5137 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.07 -0.11 0.07 -0.01 -0.01 0.01 0.00 -0.03 -0.05 + 2 6 0.02 -0.05 -0.04 0.02 0.00 -0.02 -0.01 0.01 -0.04 + 3 6 -0.06 0.40 -0.06 -0.03 0.00 -0.07 0.02 0.02 0.09 + 4 6 -0.15 0.08 0.10 0.02 0.01 0.10 0.02 0.00 0.08 + 5 6 0.01 -0.01 0.04 -0.03 0.01 -0.05 -0.02 0.00 -0.03 + 6 6 -0.06 0.01 -0.02 0.00 0.01 0.05 -0.02 -0.01 -0.05 + 7 6 -0.04 -0.03 0.05 -0.02 0.00 -0.04 0.01 0.01 0.04 + 8 6 -0.02 -0.02 -0.05 0.03 -0.01 0.04 0.02 -0.01 0.03 + 9 1 -0.09 -0.40 0.09 -0.02 -0.07 0.01 -0.04 -0.04 -0.08 + 10 1 0.18 -0.12 -0.09 0.04 -0.02 -0.03 -0.10 0.04 -0.04 + 11 6 0.19 0.08 -0.01 -0.01 0.02 -0.06 -0.01 0.01 -0.04 + 12 6 -0.04 -0.06 -0.05 0.05 -0.02 0.08 0.04 -0.01 0.07 + 13 1 0.07 -0.11 0.20 -0.39 0.04 -0.61 -0.32 0.04 -0.50 + 14 6 0.33 -0.24 -0.10 0.03 -0.01 0.04 -0.01 -0.01 -0.04 + 15 6 -0.11 -0.04 0.06 -0.03 -0.01 -0.08 0.03 0.01 0.09 + 16 1 -0.24 -0.01 0.01 0.18 0.08 0.58 -0.23 -0.09 -0.69 + 17 1 0.10 0.07 -0.01 -0.06 0.04 -0.14 -0.06 0.02 -0.12 + 18 1 -0.15 0.03 -0.07 -0.01 0.00 -0.01 -0.04 0.01 -0.04 + 19 1 0.18 -0.11 -0.01 0.04 0.02 0.13 -0.04 -0.02 -0.14 + 20 1 -0.03 0.24 0.11 -0.01 0.02 0.02 -0.01 0.00 -0.04 + 19 20 21 + A A A + Frequencies -- 572.8564 573.5936 600.7659 + Red. masses -- 2.4835 2.5093 1.2356 + Frc consts -- 0.4802 0.4864 0.2627 + IR Inten -- 0.7317 9.5868 43.7618 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.01 0.01 -0.01 0.03 0.05 0.01 0.01 -0.01 + 2 6 -0.02 -0.01 0.05 0.01 -0.01 0.04 0.00 0.00 0.00 + 3 6 0.02 0.01 0.05 -0.05 -0.03 -0.19 0.01 -0.02 0.00 + 4 6 -0.08 0.01 -0.18 -0.02 0.00 -0.05 0.00 0.00 0.00 + 5 6 0.08 -0.03 0.14 0.02 0.00 0.03 0.00 0.00 0.00 + 6 6 0.00 -0.01 -0.04 0.05 0.03 0.16 0.00 0.01 0.00 + 7 6 0.03 0.00 0.04 -0.05 -0.02 -0.16 -0.01 0.01 0.00 + 8 6 -0.09 0.02 -0.14 -0.02 0.01 -0.04 0.00 0.00 0.00 + 9 1 0.04 0.09 0.03 0.04 -0.04 0.11 0.02 0.01 0.00 + 10 1 0.05 -0.03 0.03 0.15 -0.08 0.00 -0.01 0.00 0.00 + 11 6 0.07 -0.02 0.14 0.02 -0.01 0.04 0.00 0.00 0.00 + 12 6 0.02 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 + 13 1 -0.40 0.07 -0.64 -0.10 0.02 -0.17 0.00 0.01 -0.02 + 14 6 -0.02 0.00 -0.04 0.05 0.02 0.15 0.03 -0.02 -0.01 + 15 6 0.01 0.00 -0.01 0.01 0.00 0.04 -0.12 0.05 0.03 + 16 1 0.03 0.05 0.21 -0.21 -0.11 -0.70 0.88 -0.40 -0.22 + 17 1 0.10 -0.05 0.21 0.04 -0.01 0.07 0.01 0.00 0.01 + 18 1 -0.21 0.04 -0.33 -0.04 0.01 -0.07 0.00 0.00 0.00 + 19 1 -0.01 -0.01 -0.07 0.07 0.04 0.22 -0.01 0.01 -0.01 + 20 1 0.04 -0.01 0.10 -0.12 -0.05 -0.38 -0.01 0.01 0.00 + 22 23 24 + A A A + Frequencies -- 604.0403 667.2951 703.4139 + Red. masses -- 1.2379 1.3540 1.5237 + Frc consts -- 0.2661 0.3552 0.4442 + IR Inten -- 42.9964 44.3994 14.4568 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.01 0.00 0.00 -0.09 0.02 -0.02 -0.14 0.01 + 2 6 0.00 -0.02 0.00 0.08 -0.07 -0.04 -0.10 0.06 0.03 + 3 6 0.00 0.00 0.00 -0.02 0.02 -0.04 -0.01 0.06 -0.02 + 4 6 -0.02 0.00 0.01 -0.03 0.03 0.01 0.04 -0.02 0.02 + 5 6 0.01 -0.01 0.00 0.04 0.00 0.02 -0.01 0.01 -0.03 + 6 6 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.02 0.03 + 7 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 0.02 + 8 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.01 -0.02 + 9 1 -0.01 0.03 -0.02 -0.11 0.58 -0.22 -0.01 0.68 -0.13 + 10 1 -0.02 0.00 0.01 -0.43 0.38 0.44 0.49 -0.29 -0.26 + 11 6 -0.03 -0.02 0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 + 12 6 0.09 0.09 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 + 13 1 -0.66 -0.64 0.35 0.05 0.06 -0.01 0.00 0.01 -0.02 + 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.02 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 + 16 1 0.01 0.00 0.00 0.01 0.01 0.01 0.05 0.00 0.01 + 17 1 0.01 0.00 -0.01 -0.03 0.01 -0.10 0.06 0.00 0.10 + 18 1 0.01 0.01 -0.01 -0.03 0.02 -0.11 0.09 -0.01 0.10 + 19 1 0.00 0.00 0.00 -0.04 -0.02 -0.08 -0.02 -0.05 -0.13 + 20 1 0.00 0.00 -0.01 -0.04 0.00 -0.10 -0.02 -0.04 -0.15 + 25 26 27 + A A A + Frequencies -- 743.2923 744.3322 761.9137 + Red. masses -- 4.4897 4.5296 1.4566 + Frc consts -- 1.4615 1.4786 0.4982 + IR Inten -- 0.3979 4.5689 25.4181 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 -0.03 0.02 0.13 -0.01 -0.05 0.00 0.01 0.00 + 2 6 0.05 0.12 0.00 -0.02 0.04 0.02 -0.03 0.00 0.02 + 3 6 -0.02 0.04 -0.01 0.08 -0.21 -0.02 0.00 0.00 -0.01 + 4 6 0.17 -0.01 -0.15 0.04 -0.01 -0.02 -0.05 0.01 -0.03 + 5 6 -0.20 0.13 0.18 -0.04 0.02 0.02 0.07 -0.03 0.04 + 6 6 0.00 -0.05 0.01 0.00 0.30 -0.01 0.01 0.00 0.02 + 7 6 0.04 -0.02 -0.01 -0.22 0.15 0.12 0.01 0.00 0.03 + 8 6 -0.17 -0.17 0.17 -0.04 -0.02 0.01 0.10 0.01 0.10 + 9 1 -0.04 0.12 -0.03 0.18 0.29 -0.06 0.03 -0.05 0.05 + 10 1 0.00 0.26 0.17 0.13 -0.03 -0.02 0.18 -0.18 -0.15 + 11 6 0.16 0.04 -0.14 0.03 0.01 -0.01 -0.06 0.00 -0.04 + 12 6 0.07 -0.11 -0.06 0.01 -0.02 -0.01 -0.01 0.02 0.01 + 13 1 -0.08 -0.31 0.10 -0.02 -0.05 0.00 0.08 0.03 0.10 + 14 6 -0.02 0.03 0.00 0.11 -0.17 -0.05 -0.01 0.00 -0.02 + 15 6 0.01 0.02 -0.01 -0.05 -0.13 0.03 0.00 0.00 0.00 + 16 1 0.06 0.00 -0.01 -0.28 -0.01 0.16 0.02 0.00 0.03 + 17 1 -0.43 0.11 -0.08 -0.04 0.01 0.06 -0.20 0.03 -0.45 + 18 1 -0.44 -0.10 -0.20 -0.02 -0.03 0.06 -0.35 0.10 -0.65 + 19 1 0.01 -0.05 0.01 -0.16 0.30 -0.30 -0.04 -0.02 -0.13 + 20 1 0.04 -0.03 0.00 -0.34 0.15 -0.28 -0.05 -0.03 -0.19 + 28 29 30 + A A A + Frequencies -- 763.9588 909.1967 911.1984 + Red. masses -- 1.4411 4.6726 3.5626 + Frc consts -- 0.4955 2.2758 1.7428 + IR Inten -- 6.9743 3.1051 2.2572 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.04 0.01 -0.14 0.02 0.05 0.12 -0.02 -0.01 + 2 6 0.02 -0.01 -0.01 -0.07 -0.13 0.03 -0.06 -0.10 -0.01 + 3 6 -0.03 0.01 -0.05 -0.08 -0.01 0.03 0.07 0.00 -0.02 + 4 6 0.01 0.00 0.01 -0.02 -0.08 0.02 -0.03 -0.07 0.00 + 5 6 -0.02 0.01 -0.01 -0.06 0.20 0.06 -0.05 0.16 0.06 + 6 6 0.02 -0.03 0.07 0.14 0.16 -0.05 -0.11 -0.13 0.05 + 7 6 0.07 0.00 0.12 0.21 0.06 -0.09 -0.18 -0.05 0.06 + 8 6 -0.02 0.00 -0.02 0.05 0.23 0.00 0.04 0.20 0.00 + 9 1 -0.01 -0.33 0.08 -0.34 -0.02 -0.13 0.42 0.06 0.28 + 10 1 -0.09 0.05 0.03 -0.31 -0.19 -0.13 -0.38 -0.20 -0.26 + 11 6 0.01 0.00 0.01 0.04 -0.09 -0.03 0.03 -0.08 -0.03 + 12 6 0.00 0.00 0.00 0.08 -0.12 -0.06 0.07 -0.10 -0.05 + 13 1 -0.02 -0.01 -0.02 0.12 -0.10 -0.08 0.10 -0.09 -0.07 + 14 6 -0.03 0.01 -0.06 -0.06 -0.08 0.03 0.05 0.07 -0.02 + 15 6 0.01 0.01 -0.01 -0.05 -0.14 0.04 0.04 0.12 -0.03 + 16 1 0.07 0.02 0.10 -0.02 -0.17 0.03 0.02 0.15 -0.02 + 17 1 0.05 0.00 0.10 -0.19 0.09 0.17 -0.20 0.07 0.10 + 18 1 0.09 -0.02 0.16 0.17 0.17 -0.13 0.16 0.15 -0.07 + 19 1 -0.14 -0.10 -0.45 -0.07 0.25 -0.15 0.04 -0.22 0.06 + 20 1 -0.17 -0.12 -0.70 0.27 -0.11 0.04 -0.20 0.09 0.04 + 31 32 33 + A A A + Frequencies -- 930.9587 931.8024 937.8182 + Red. masses -- 1.2424 1.2501 1.2382 + Frc consts -- 0.6344 0.6395 0.6416 + IR Inten -- 1.3585 1.3871 0.5123 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.03 0.05 + 2 6 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.04 0.03 -0.05 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 + 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 + 5 6 -0.06 0.02 -0.09 0.01 0.01 0.04 0.01 -0.01 -0.02 + 6 6 -0.01 -0.01 -0.03 -0.02 -0.01 -0.11 0.00 0.03 -0.04 + 7 6 -0.01 0.00 0.02 0.02 0.01 0.07 0.05 0.01 0.01 + 8 6 0.04 0.00 0.07 0.00 0.03 -0.02 -0.01 -0.04 0.01 + 9 1 -0.06 -0.02 -0.08 -0.15 0.00 -0.17 0.39 0.24 0.46 + 10 1 0.05 0.06 0.14 0.15 0.02 0.14 -0.46 -0.09 -0.44 + 11 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 + 12 6 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 + 13 1 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.02 + 14 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 + 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 + 16 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.01 + 17 1 0.39 -0.07 0.67 -0.14 0.02 -0.18 0.09 0.00 0.04 + 18 1 -0.27 0.06 -0.45 0.10 0.00 0.12 -0.06 -0.03 -0.02 + 19 1 0.07 0.01 0.18 0.25 0.08 0.70 0.04 0.09 0.26 + 20 1 -0.05 -0.01 -0.12 -0.15 -0.07 -0.47 -0.01 -0.05 -0.20 + 34 35 36 + A A A + Frequencies -- 1028.2417 1063.7222 1076.0052 + Red. masses -- 1.4447 2.8086 2.0112 + Frc consts -- 0.9000 1.8724 1.3719 + IR Inten -- 6.8244 2.3944 46.2350 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.06 -0.12 0.00 0.03 0.12 -0.01 0.03 + 2 6 -0.01 0.01 -0.06 0.07 0.10 -0.02 0.07 0.08 0.05 + 3 6 0.00 0.03 0.01 -0.04 -0.05 0.02 0.04 0.03 -0.04 + 4 6 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.01 0.06 -0.01 + 5 6 -0.02 -0.06 0.01 -0.02 -0.16 -0.02 -0.01 -0.11 -0.02 + 6 6 -0.06 -0.01 0.02 0.14 0.06 -0.04 -0.10 -0.05 0.03 + 7 6 0.07 0.04 -0.03 -0.09 -0.10 0.04 0.05 0.07 -0.02 + 8 6 0.00 0.08 0.01 -0.04 0.14 0.04 -0.03 0.08 0.03 + 9 1 0.48 0.06 0.42 -0.10 0.07 0.06 -0.30 -0.08 -0.41 + 10 1 0.42 0.23 0.43 0.01 0.08 -0.10 -0.26 -0.12 -0.40 + 11 6 0.00 -0.04 0.00 -0.01 -0.07 0.00 -0.01 -0.04 0.00 + 12 6 0.03 -0.04 -0.02 0.05 -0.07 -0.04 0.03 -0.04 -0.02 + 13 1 0.04 -0.03 -0.03 0.08 -0.06 -0.05 0.05 -0.03 -0.03 + 14 6 -0.03 -0.01 0.01 0.06 0.02 -0.02 -0.04 -0.01 0.01 + 15 6 -0.02 -0.05 0.01 0.03 0.08 -0.02 -0.02 -0.06 0.01 + 16 1 0.00 -0.06 0.01 0.01 0.11 -0.02 -0.01 -0.07 0.01 + 17 1 -0.14 -0.14 0.04 -0.25 -0.35 0.13 -0.14 -0.23 0.10 + 18 1 -0.08 0.12 0.07 -0.30 0.27 0.22 -0.22 0.17 0.15 + 19 1 -0.18 0.07 0.05 0.38 -0.10 -0.15 -0.28 0.07 0.10 + 20 1 0.06 0.14 -0.04 -0.07 -0.42 0.08 0.03 0.33 -0.06 + 37 38 39 + A A A + Frequencies -- 1245.2778 1247.9756 1439.9977 + Red. masses -- 1.1510 1.1526 1.5099 + Frc consts -- 1.0516 1.0577 1.8447 + IR Inten -- 1.6647 3.1427 10.8543 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 + 2 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 + 3 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 + 4 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 + 5 6 0.05 0.03 -0.02 0.00 0.00 0.00 0.07 0.12 -0.03 + 6 6 0.00 0.00 0.00 0.05 -0.04 -0.01 0.01 0.00 0.00 + 7 6 0.00 0.00 0.00 -0.01 0.07 -0.01 0.00 0.00 0.00 + 8 6 -0.05 0.02 0.03 0.00 0.00 0.00 0.08 -0.10 -0.06 + 9 1 0.00 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.01 + 10 1 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 -0.04 0.02 + 11 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 + 12 6 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.01 + 13 1 0.03 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.04 0.02 + 14 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 + 15 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 + 16 1 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 + 17 1 0.52 0.38 -0.28 0.03 0.02 -0.01 -0.53 -0.32 0.28 + 18 1 -0.54 0.26 0.36 -0.03 0.02 0.02 -0.56 0.20 0.36 + 19 1 -0.03 0.02 0.01 0.58 -0.37 -0.14 -0.03 0.02 0.01 + 20 1 0.00 -0.03 0.00 -0.07 0.69 -0.07 0.00 0.03 0.00 + 40 41 42 + A A A + Frequencies -- 1442.0820 1573.6037 1583.1167 + Red. masses -- 1.5046 5.4811 5.6269 + Frc consts -- 1.8435 7.9967 8.3090 + IR Inten -- 5.5840 2.0164 19.9458 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.05 0.00 -0.01 0.05 0.01 0.01 -0.04 0.00 0.01 + 2 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.03 -0.05 0.00 + 3 6 -0.01 -0.02 0.00 0.02 -0.03 0.00 0.01 0.02 0.00 + 4 6 0.00 0.00 0.00 -0.03 -0.01 0.02 -0.02 0.02 0.02 + 5 6 0.00 0.00 0.00 0.24 0.08 -0.13 0.29 0.08 -0.16 + 6 6 -0.14 0.02 0.04 -0.23 0.26 0.03 0.18 -0.22 -0.02 + 7 6 0.04 0.13 -0.03 0.13 -0.32 0.01 -0.11 0.27 -0.01 + 8 6 0.01 -0.01 0.00 -0.24 0.02 0.15 -0.30 0.02 0.18 + 9 1 0.03 0.00 -0.03 -0.04 0.02 -0.09 -0.02 -0.02 0.05 + 10 1 -0.01 -0.01 -0.01 0.06 0.00 0.06 0.04 -0.05 0.04 + 11 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 + 12 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.02 -0.04 -0.02 + 13 1 0.00 0.00 0.00 0.01 -0.05 -0.01 0.02 -0.06 -0.02 + 14 6 0.01 -0.01 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00 + 15 6 -0.01 -0.03 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 + 16 1 -0.02 -0.04 0.01 0.04 0.04 -0.02 -0.04 -0.04 0.02 + 17 1 -0.02 -0.01 0.01 -0.19 -0.27 0.08 -0.22 -0.32 0.09 + 18 1 -0.03 0.01 0.02 0.20 -0.22 -0.16 0.25 -0.27 -0.19 + 19 1 0.55 -0.41 -0.12 0.38 -0.09 -0.11 -0.31 0.06 0.09 + 20 1 0.12 -0.67 0.06 0.09 0.39 -0.09 -0.08 -0.34 0.08 + 43 44 45 + A A A + Frequencies -- 1921.1895 2047.4182 2170.8687 + Red. masses -- 6.9907 8.1870 6.4404 + Frc consts -- 15.2025 20.2203 17.8826 + IR Inten -- 2.3252 51.4093 0.7182 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.25 0.02 0.09 -0.31 0.01 0.03 -0.01 0.00 0.00 + 2 6 0.13 0.23 -0.05 -0.18 -0.26 -0.01 0.02 0.02 0.00 + 3 6 0.42 -0.02 -0.09 0.45 -0.02 -0.09 0.03 0.00 -0.01 + 4 6 -0.23 -0.37 0.04 0.24 0.39 -0.03 -0.03 -0.04 0.00 + 5 6 0.02 0.09 -0.01 -0.05 -0.10 0.02 0.01 0.02 -0.01 + 6 6 -0.08 -0.02 0.03 -0.11 0.01 0.04 -0.01 0.00 0.00 + 7 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 + 8 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.05 -0.07 -0.04 + 9 1 -0.46 0.03 0.08 -0.34 0.04 0.22 -0.02 0.00 0.01 + 10 1 0.24 0.40 -0.01 -0.14 -0.35 0.16 0.01 0.04 -0.02 + 11 6 0.02 -0.03 -0.02 -0.02 0.03 0.02 -0.27 0.37 0.20 + 12 6 -0.02 0.03 0.01 0.02 -0.03 -0.01 0.19 -0.26 -0.14 + 13 1 -0.03 0.04 0.02 0.03 -0.04 -0.02 0.33 -0.47 -0.25 + 14 6 0.01 0.04 -0.01 0.02 0.04 -0.01 -0.09 -0.24 0.06 + 15 6 -0.01 -0.03 0.01 -0.01 -0.03 0.01 0.06 0.17 -0.04 + 16 1 -0.02 -0.05 0.01 -0.02 -0.05 0.01 0.11 0.30 -0.08 + 17 1 -0.03 0.06 0.01 0.01 -0.05 -0.01 -0.01 -0.01 0.01 + 18 1 -0.03 0.04 0.02 0.02 -0.02 -0.01 0.00 -0.05 0.00 + 19 1 -0.04 -0.05 0.02 -0.04 -0.04 0.02 0.01 0.00 0.00 + 20 1 -0.02 -0.05 0.00 -0.01 -0.03 0.00 0.02 0.01 -0.01 + 46 47 48 + A A A + Frequencies -- 2171.4615 3187.6590 3189.7436 + Red. masses -- 6.4462 1.0852 1.0852 + Frc consts -- 17.9083 6.4969 6.5053 + IR Inten -- 4.2144 13.0828 6.0492 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.06 -0.03 + 6 6 0.02 -0.01 -0.01 0.04 0.07 -0.02 0.00 0.00 0.00 + 7 6 -0.03 -0.09 0.02 -0.03 0.00 0.01 0.00 0.00 0.00 + 8 6 0.03 -0.04 -0.02 0.00 0.00 0.00 0.01 0.03 0.00 + 9 1 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 10 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 11 6 -0.14 0.20 0.11 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 0.10 -0.14 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.18 -0.25 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 + 14 6 0.17 0.46 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 -0.12 -0.32 0.08 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 -0.21 -0.57 0.15 0.00 0.00 0.00 0.00 0.00 0.00 + 17 1 -0.01 0.00 0.00 0.03 -0.05 -0.02 -0.40 0.76 0.32 + 18 1 0.00 -0.03 0.00 0.01 0.02 0.00 -0.14 -0.36 0.05 + 19 1 -0.01 0.01 0.00 -0.43 -0.78 0.24 -0.03 -0.05 0.02 + 20 1 -0.04 -0.02 0.02 0.36 0.02 -0.11 0.02 0.00 -0.01 + 49 50 51 + A A A + Frequencies -- 3209.6946 3211.0082 3366.8356 + Red. masses -- 1.0919 1.0921 1.1146 + Frc consts -- 6.6277 6.6340 7.4439 + IR Inten -- 10.7309 9.7686 11.7421 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.06 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 + 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 + 6 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 0.08 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 8 6 0.00 0.00 0.00 -0.03 -0.07 0.01 0.00 0.00 0.00 + 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.71 -0.12 -0.69 + 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.03 + 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 1 0.00 0.00 0.00 -0.17 0.32 0.14 0.00 0.00 0.00 + 18 1 0.00 0.00 0.00 0.34 0.85 -0.11 0.00 0.00 0.00 + 19 1 -0.17 -0.32 0.10 0.00 0.00 0.00 0.00 0.00 0.00 + 20 1 -0.88 -0.05 0.27 0.00 0.00 0.00 0.00 0.00 0.00 + 52 53 54 + A A A + Frequencies -- 3369.3579 3508.9127 3509.5176 + Red. masses -- 1.1145 1.1482 1.1482 + Frc consts -- 7.4545 8.3296 8.3322 + IR Inten -- 9.7556 97.3219 42.1525 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 -0.03 -0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 9 1 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 10 1 0.22 0.80 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 + 11 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 + 12 6 0.00 0.00 0.00 -0.06 0.08 0.04 -0.01 0.02 0.01 + 13 1 0.00 0.00 0.00 0.51 -0.73 -0.39 0.10 -0.15 -0.08 + 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 + 15 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.04 -0.10 0.03 + 16 1 0.00 0.00 0.00 -0.07 -0.18 0.05 0.34 0.88 -0.23 + 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 6 and mass 12.00000 + Atom 15 has atomic number 6 and mass 12.00000 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 1 and mass 1.00783 + Atom 18 has atomic number 1 and mass 1.00783 + Atom 19 has atomic number 1 and mass 1.00783 + Atom 20 has atomic number 1 and mass 1.00783 + Molecular mass: 152.06260 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 1068.198834592.054795189.36134 + X 0.99998 0.00247 -0.00511 + Y -0.00247 1.00000 -0.00131 + Z 0.00511 0.00132 0.99999 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.08108 0.01886 0.01669 + Rotational constants (GHZ): 1.68952 0.39301 0.34778 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 372000.3 (Joules/Mol) + 88.91020 (Kcal/Mol) + Warning -- explicit consideration of 21 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 13.09 35.64 47.03 109.65 120.01 + (Kelvin) 185.87 198.28 361.99 371.51 403.14 + 419.29 547.33 593.76 651.41 659.33 + 713.00 718.21 824.21 825.27 864.37 + 869.08 960.09 1012.05 1069.43 1070.93 + 1096.22 1099.16 1308.13 1311.01 1339.44 + 1340.65 1349.31 1479.41 1530.46 1548.13 + 1791.67 1795.56 2071.83 2074.83 2264.06 + 2277.75 2764.16 2945.77 3123.39 3124.24 + 4586.32 4589.32 4618.03 4619.92 4844.12 + 4847.75 5048.54 5049.41 + + Zero-point correction= 0.141687 (Hartree/Particle) + Thermal correction to Energy= 0.155192 + Thermal correction to Enthalpy= 0.156137 + Thermal correction to Gibbs Free Energy= 0.098181 + Sum of electronic and zero-point Energies= -461.087267 + Sum of electronic and thermal Energies= -461.073762 + Sum of electronic and thermal Enthalpies= -461.072818 + Sum of electronic and thermal Free Energies= -461.130774 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 97.385 47.615 121.978 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 40.967 + Rotational 0.889 2.981 31.610 + Vibrational 95.607 41.653 49.400 + Vibration 1 0.593 1.987 8.199 + Vibration 2 0.593 1.985 6.209 + Vibration 3 0.594 1.983 5.659 + Vibration 4 0.599 1.965 3.986 + Vibration 5 0.600 1.961 3.809 + Vibration 6 0.612 1.924 2.958 + Vibration 7 0.614 1.916 2.834 + Vibration 8 0.664 1.760 1.719 + Vibration 9 0.667 1.749 1.674 + Vibration 10 0.680 1.710 1.532 + Vibration 11 0.687 1.690 1.466 + Vibration 12 0.750 1.512 1.038 + Vibration 13 0.776 1.443 0.917 + Vibration 14 0.811 1.355 0.787 + Vibration 15 0.816 1.343 0.771 + Vibration 16 0.851 1.260 0.669 + Vibration 17 0.855 1.252 0.660 + Vibration 18 0.929 1.090 0.499 + Vibration 19 0.930 1.088 0.497 + Vibration 20 0.959 1.030 0.448 + Vibration 21 0.963 1.023 0.443 + Q Log10(Q) Ln(Q) + Total Bot 0.691722D-45 -45.160069 -103.984901 + Total V=0 0.102680D+21 20.011485 46.078146 + Vib (Bot) 0.519649D-59 -59.284290 -136.507123 + Vib (Bot) 1 0.227806D+02 1.357565 3.125909 + Vib (Bot) 2 0.835956D+01 0.922183 2.123406 + Vib (Bot) 3 0.633294D+01 0.801606 1.845765 + Vib (Bot) 4 0.270388D+01 0.431988 0.994689 + Vib (Bot) 5 0.246766D+01 0.392286 0.903271 + Vib (Bot) 6 0.157836D+01 0.198206 0.456385 + Vib (Bot) 7 0.147632D+01 0.169180 0.389550 + Vib (Bot) 8 0.775146D+00 -0.110617 -0.254704 + Vib (Bot) 9 0.752874D+00 -0.123277 -0.283857 + Vib (Bot) 10 0.686095D+00 -0.163616 -0.376739 + Vib (Bot) 11 0.655701D+00 -0.183294 -0.422050 + Vib (Bot) 12 0.475152D+00 -0.323167 -0.744120 + Vib (Bot) 13 0.427846D+00 -0.368712 -0.848991 + Vib (Bot) 14 0.377918D+00 -0.422602 -0.973078 + Vib (Bot) 15 0.371694D+00 -0.429814 -0.989684 + Vib (Bot) 16 0.332953D+00 -0.477617 -1.099754 + Vib (Bot) 17 0.329483D+00 -0.482168 -1.110232 + Vib (Bot) 18 0.267905D+00 -0.572020 -1.317124 + Vib (Bot) 19 0.267365D+00 -0.572896 -1.319141 + Vib (Bot) 20 0.248353D+00 -0.604930 -1.392903 + Vib (Bot) 21 0.246174D+00 -0.608758 -1.401717 + Vib (V=0) 0.771370D+06 5.887263 13.555924 + Vib (V=0) 1 0.232861D+02 1.367096 3.147856 + Vib (V=0) 2 0.887450D+01 0.948144 2.183182 + Vib (V=0) 3 0.685265D+01 0.835859 1.924636 + Vib (V=0) 4 0.324972D+01 0.511846 1.178570 + Vib (V=0) 5 0.301781D+01 0.479691 1.104530 + Vib (V=0) 6 0.215566D+01 0.333581 0.768098 + Vib (V=0) 7 0.205869D+01 0.313591 0.722069 + Vib (V=0) 8 0.142242D+01 0.153027 0.352357 + Vib (V=0) 9 0.140378D+01 0.147299 0.339169 + Vib (V=0) 10 0.134896D+01 0.129998 0.299331 + Vib (V=0) 11 0.132459D+01 0.122080 0.281101 + Vib (V=0) 12 0.118976D+01 0.075460 0.173752 + Vib (V=0) 13 0.115807D+01 0.063734 0.146752 + Vib (V=0) 14 0.112676D+01 0.051830 0.119342 + Vib (V=0) 15 0.112302D+01 0.050388 0.116023 + Vib (V=0) 16 0.110071D+01 0.041675 0.095959 + Vib (V=0) 17 0.109880D+01 0.040918 0.094217 + Vib (V=0) 18 0.106725D+01 0.028266 0.065086 + Vib (V=0) 19 0.106700D+01 0.028163 0.064847 + Vib (V=0) 20 0.105828D+01 0.024602 0.056647 + Vib (V=0) 21 0.105732D+01 0.024205 0.055734 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.737036D+08 7.867489 18.115562 + Rotational 0.180606D+07 6.256733 14.406660 + + xxx + IR Spectrum + + 33 33 3333 22 2 1 11 11 11 111 + 55 33 2211 11 0 9 55 44 22 000 9999 77777666554444 432222 11 + 10 66 1198 77 4 2 87 44 44 762 3310 66440600779955 189855 328732 + 09 97 1008 11 7 1 34 20 85 648 8119 42433741439683 301082 8936359 + + XX XX XXXX XX X X XX XX XX XXX XXXX XXXXXXXXXXXXXX XXXXXX XXXX + XX X X X X X X X X XXXX X X + XX X X X X XXX X + XX X X X XXX X + XX X X XXX X + XX X X XXX X + X X X X + X X + X X + X X + X X + X X + X X + X X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000001048 0.000000957 -0.000000704 + 2 6 -0.000001286 0.000000945 0.000001616 + 3 6 -0.000001708 -0.000002768 0.000000986 + 4 6 0.000002024 -0.000000730 -0.000001651 + 5 6 -0.000001045 0.000000732 0.000000627 + 6 6 0.000000682 0.000000736 -0.000000487 + 7 6 -0.000000290 0.000000101 -0.000000395 + 8 6 0.000000124 -0.000000210 0.000000179 + 9 1 0.000001079 -0.000000068 0.000001564 + 10 1 -0.000000911 -0.000000119 -0.000001310 + 11 6 -0.000000519 0.000000998 0.000001074 + 12 6 0.000000710 -0.000000833 0.000000327 + 13 1 0.000000222 0.000000049 0.000000946 + 14 6 -0.000000201 -0.000000190 -0.000000562 + 15 6 0.000000170 0.000000383 -0.000000844 + 16 1 -0.000000023 -0.000000470 -0.000000619 + 17 1 -0.000000040 0.000000389 0.000000354 + 18 1 -0.000000038 0.000000221 0.000000231 + 19 1 -0.000000144 -0.000000102 -0.000000531 + 20 1 0.000000145 -0.000000019 -0.000000801 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000002768 RMS 0.000000859 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Tue Feb 24 17:10:52 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- -0.11035 0.00002 0.00012 0.00021 0.00106 + Eigenvalues --- 0.00131 0.00257 0.00282 0.00955 0.00971 + Eigenvalues --- 0.01108 0.01163 0.01892 0.01916 0.03011 + Eigenvalues --- 0.03342 0.03643 0.03859 0.04000 0.04971 + Eigenvalues --- 0.05051 0.05268 0.06629 0.07315 0.07739 + Eigenvalues --- 0.08697 0.09138 0.10426 0.11439 0.12004 + Eigenvalues --- 0.12145 0.13310 0.17638 0.17725 0.17786 + Eigenvalues --- 0.18156 0.18361 0.19728 0.36399 0.38951 + Eigenvalues --- 0.53277 0.54230 0.71000 0.72086 0.87867 + Eigenvalues --- 0.88666 0.97774 0.98387 1.18693 1.20808 + Eigenvalues --- 1.88812 2.08787 2.49649 2.49868 + Eigenvalue 1 is -1.10D-01 should be greater than 0.000000 Eigenvector: + Z1 Z2 X2 X1 X9 + 1 0.57251 -0.55588 -0.37773 0.32175 -0.15403 + Y1 Y10 X6 Y5 X10 + 1 0.14440 0.13125 0.10931 -0.08433 0.07959 + Angle between quadratic step and forces= 84.13 degrees. + Linear search not attempted -- first point. + TrRot= 0.000001 -0.000002 0.000001 0.000000 0.000003 0.000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -0.87833 0.00000 0.00000 -0.00003 -0.00003 -0.87836 + Y1 -2.62688 0.00000 0.00000 0.00006 0.00006 -2.62682 + Z1 -1.00980 0.00000 0.00000 -0.00002 -0.00002 -1.00982 + X2 1.05680 0.00000 0.00000 -0.00010 -0.00010 1.05671 + Y2 -2.12979 0.00000 0.00000 0.00017 0.00017 -2.12962 + Z2 1.98025 0.00000 0.00000 0.00001 0.00001 1.98026 + X3 -3.23481 0.00000 0.00000 -0.00004 -0.00004 -3.23485 + Y3 -2.56455 0.00000 0.00000 -0.00006 -0.00007 -2.56462 + Z3 -0.75678 0.00000 0.00000 -0.00005 -0.00004 -0.75683 + X4 2.40444 0.00000 0.00000 -0.00001 -0.00001 2.40443 + Y4 -0.17934 0.00000 0.00000 0.00011 0.00011 -0.17923 + Z4 2.00202 0.00000 0.00000 -0.00009 -0.00010 2.00192 + X5 3.60630 0.00000 0.00000 0.00002 0.00002 3.60633 + Y5 2.11201 0.00000 0.00000 0.00008 0.00008 2.11209 + Z5 1.51588 0.00000 0.00000 -0.00017 -0.00018 1.51570 + X6 -5.73561 0.00000 0.00000 -0.00006 -0.00006 -5.73567 + Y6 -2.38127 0.00000 0.00000 -0.00009 -0.00009 -2.38137 + Z6 0.04577 0.00000 0.00000 -0.00011 -0.00009 0.04567 + X7 -7.10953 0.00000 0.00000 -0.00004 -0.00004 -7.10957 + Y7 -0.18840 0.00000 0.00000 -0.00008 -0.00008 -0.18848 + Z7 0.13341 0.00000 0.00000 -0.00003 -0.00001 0.13340 + X8 5.83601 0.00000 0.00000 0.00005 0.00005 5.83606 + Y8 2.37723 0.00000 0.00000 0.00001 0.00001 2.37723 + Z8 0.22835 0.00000 0.00000 -0.00013 -0.00014 0.22821 + X9 0.54772 0.00000 0.00000 0.00003 0.00003 0.54775 + Y9 -2.88101 0.00000 0.00000 0.00011 0.00010 -2.88091 + Z9 -2.43285 0.00000 0.00000 0.00004 0.00004 -2.43281 + X10 0.63852 0.00000 0.00000 -0.00020 -0.00019 0.63834 + Y10 -3.76781 0.00000 0.00000 0.00023 0.00023 -3.76758 + Z10 3.10413 0.00000 0.00000 0.00005 0.00005 3.10418 + X11 7.21332 0.00000 0.00000 0.00008 0.00008 7.21339 + Y11 0.34721 0.00000 0.00000 -0.00005 -0.00005 0.34716 + Z11 -0.83553 0.00000 0.00000 0.00002 0.00000 -0.83553 + X12 8.44035 0.00000 0.00000 0.00011 0.00010 8.44045 + Y12 -1.35873 0.00000 0.00000 -0.00010 -0.00010 -1.35883 + Z12 -1.77393 0.00000 0.00000 0.00015 0.00013 -1.77380 + X13 9.49572 0.00000 0.00000 0.00015 0.00014 9.49587 + Y13 -2.87339 0.00000 0.00000 -0.00016 -0.00015 -2.87354 + Z13 -2.57741 0.00000 0.00000 0.00030 0.00028 -2.57713 + X14 -6.14845 0.00000 0.00000 0.00000 0.00000 -6.14845 + Y14 2.22196 0.00000 0.00000 -0.00005 -0.00005 2.22190 + Z14 -0.50544 0.00000 0.00000 0.00014 0.00016 -0.50528 + X15 -5.37754 0.00000 0.00000 0.00004 0.00004 -5.37750 + Y15 4.32316 0.00000 0.00000 -0.00003 -0.00003 4.32313 + Z15 -1.04107 0.00000 0.00000 0.00029 0.00031 -1.04076 + X16 -4.66871 0.00000 0.00000 0.00008 0.00007 -4.66863 + Y16 6.14539 0.00000 0.00000 -0.00001 -0.00002 6.14537 + Z16 -1.52094 0.00000 0.00000 0.00039 0.00041 -1.52053 + X17 2.70954 0.00000 0.00000 0.00001 0.00002 2.70956 + Y17 3.81301 0.00000 0.00000 0.00011 0.00011 3.81312 + Z17 2.24339 0.00000 0.00000 -0.00026 -0.00027 2.24312 + X18 6.59968 0.00000 0.00000 0.00007 0.00006 6.59974 + Y18 4.26705 0.00000 0.00000 -0.00001 -0.00001 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-0.00076013,-0.00496113,-0.09464122,-0.00990966,0.04920428\\-0.0000010 + 5,-0.00000096,0.00000070,0.00000129,-0.00000094,-0.00000162,0.00000171 + ,0.00000277,-0.00000099,-0.00000202,0.00000073,0.00000165,0.00000104,- + 0.00000073,-0.00000063,-0.00000068,-0.00000074,0.00000049,0.00000029,- + 0.00000010,0.00000039,-0.00000012,0.00000021,-0.00000018,-0.00000108,0 + .00000007,-0.00000156,0.00000091,0.00000012,0.00000131,0.00000052,-0.0 + 0000100,-0.00000107,-0.00000071,0.00000083,-0.00000033,-0.00000022,-0. + 00000005,-0.00000095,0.00000020,0.00000019,0.00000056,-0.00000017,-0.0 + 0000038,0.00000084,0.00000002,0.00000047,0.00000062,0.00000004,-0.0000 + 0039,-0.00000035,0.00000004,-0.00000022,-0.00000023,0.00000014,0.00000 + 010,0.00000053,-0.00000014,0.00000002,0.00000080\\\@ + + + ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY + DOESN'T HAVE TIME TO ROCK IT. + + -- FROM THE BACK OF A SUGAR PACKET + Job cpu time: 0 days 3 hours 49 minutes 49.0 seconds. + File lengths (MBytes): RWF= 9465 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Tue Feb 24 17:10:53 2015. diff --git a/gaussian/di-h-h-endiin-zzz-1b2-f-01-a-631s.log b/gaussian/di-h-h-endiin-zzz-1b2-f-01-a-631s.log new file mode 100644 index 0000000..7a158f0 --- /dev/null +++ b/gaussian/di-h-h-endiin-zzz-1b2-f-01-a-631s.log @@ -0,0 +1,2268 @@ + Entering Gaussian System, Link 0=g09 + Input=di-h-h-endiin-zzz-1b2-f01a-631s.gjf + Output=di-h-h-endiin-zzz-1b2-f01a-631s.log + Initial command: + /opt/g09/l1.exe /scratch/g09/Gau-18813.inp -scrdir=/scratch/g09/ + Entering Link 1 = /opt/g09/l1.exe PID= 18815. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 24-Feb-2015 + ****************************************** + %chk=di-h-h-endiin-zzz-1b2-f01a + %mem=5000MB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ---------------------------------------------------------------------- + #p freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=1.0 + 00 + ---------------------------------------------------------------------- + 1/10=4,30=1,38=1,111=298150,112=1000,113=1000000/1,3; + 2/12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3; + 4//1; + 5/5=2,38=5,98=1/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l101.exe) + --- + xxx + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -0.44042 -0.24992 -0.53837 + C -1.58878 -0.85845 -0.31624 + C 1.58876 0.85838 0.31637 + C 0.44046 0.24977 0.53851 + C -2.72139 -1.4992 -0.00362 + C 2.72134 1.49921 0.00381 + C -4.00059 -0.90231 0.15553 + C 4.00055 0.90238 -0.15548 + H -0.09946 -0.08795 -1.5576 + H 0.09954 0.08771 1.55773 + C 4.24683 -0.4701 -0.04057 + C 4.48395 -1.66453 0.05902 + H 4.67598 -2.70928 0.144 + C -4.24682 0.47017 0.04041 + C -4.48389 1.66459 -0.05937 + H -4.67588 2.70934 -0.14451 + H -2.67663 -2.58192 0.11831 + H -4.83877 -1.55593 0.38035 + H 4.83871 1.55607 -0.38023 + H 2.67655 2.58196 -0.11796 + + NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 1 12 12 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 0 0 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + Leave Link 101 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.440424 -0.249919 -0.538373 + 2 6 0 -1.588779 -0.858446 -0.316235 + 3 6 0 1.588762 0.858381 0.316368 + 4 6 0 0.440456 0.249765 0.538507 + 5 6 0 -2.721391 -1.499199 -0.003622 + 6 6 0 2.721343 1.499214 0.003812 + 7 6 0 -4.000585 -0.902306 0.155534 + 8 6 0 4.000549 0.902384 -0.155484 + 9 1 0 -0.099463 -0.087951 -1.557595 + 10 1 0 0.099540 0.087711 1.557731 + 11 6 0 4.246834 -0.470102 -0.040573 + 12 6 0 4.483947 -1.664526 0.059015 + 13 1 0 4.675978 -2.709281 0.143998 + 14 6 0 -4.246823 0.470170 0.040409 + 15 6 0 -4.483894 1.664587 -0.059374 + 16 1 0 -4.675882 2.709337 -0.144512 + 17 1 0 -2.676629 -2.581922 0.118311 + 18 1 0 -4.838771 -1.555934 0.380354 + 19 1 0 4.838708 1.556072 -0.380231 + 20 1 0 2.676546 2.581955 -0.117957 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.318472 0.000000 + 3 C 2.465057 3.666667 0.000000 + 4 C 1.478277 2.465058 1.318471 0.000000 + 5 C 2.655084 1.338320 4.923210 3.653773 0.000000 + 6 C 3.653793 4.923225 1.338319 2.655083 6.214007 + 7 C 3.685358 2.457905 5.862311 4.603996 1.420545 + 8 C 4.603982 5.862333 2.457905 3.685349 7.139688 + 9 H 1.086877 2.086312 2.693953 2.190710 3.358714 + 10 H 2.190709 2.693953 2.086312 1.086878 3.593572 + 11 C 4.718758 5.855013 2.992928 3.916894 7.043903 + 12 C 5.158238 6.137473 3.848816 4.499360 7.207507 + 13 H 5.717662 6.548632 4.721104 5.181818 7.497143 + 14 C 3.916911 2.992927 5.854990 4.718820 2.491445 + 15 C 4.499380 3.848813 6.137451 5.158334 3.622025 + 16 H 5.181836 4.721098 6.548604 5.717773 4.642377 + 17 H 3.296981 2.083895 5.483473 4.232167 1.090486 + 18 H 4.679230 3.396200 6.866308 5.581738 2.152662 + 19 H 5.581742 6.866337 3.396200 4.679224 8.162819 + 20 H 4.232229 5.483491 2.083895 3.296992 6.768058 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 7.139652 0.000000 + 8 C 1.420545 8.208032 0.000000 + 9 H 3.593610 4.337826 4.444860 0.000000 + 10 H 3.358699 4.444920 4.337818 3.126614 0.000000 + 11 C 2.491445 8.261064 1.399135 4.619274 4.479484 + 12 C 3.622026 8.519248 2.620822 5.109468 4.953737 + 13 H 4.642379 8.862733 3.686464 5.707156 5.546674 + 14 C 7.043835 1.399134 8.261013 4.479477 4.619460 + 15 C 7.207412 2.620823 8.519153 4.953715 5.109739 + 16 H 7.497022 3.686464 8.862599 5.546642 5.707470 + 17 H 6.768078 2.139008 7.536581 3.958578 4.111689 + 18 H 8.162784 1.086430 9.190431 5.326505 5.336169 + 19 H 2.152663 9.190417 1.086430 5.336153 5.326490 + 20 H 1.090487 7.536508 2.139007 4.111834 3.958553 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.221797 0.000000 + 13 H 2.287390 1.065651 0.000000 + 14 C 8.545928 8.987971 9.472910 0.000000 + 15 C 8.987929 9.566566 10.152602 1.221798 0.000000 + 16 H 9.472829 10.152565 10.812120 2.287391 1.065650 + 17 H 7.240122 7.219348 7.353755 3.433197 4.618508 + 18 H 9.159936 9.328886 9.587310 2.138004 3.269718 + 19 H 2.138005 3.269716 4.300527 9.159858 9.328753 + 20 H 3.433197 4.618508 5.662467 7.240011 7.219203 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 5.662465 0.000000 + 18 H 4.300529 2.407525 0.000000 + 19 H 9.587127 8.593709 10.193953 0.000000 + 20 H 7.353579 7.441635 8.593627 2.407523 0.000000 + Stoichiometry C12H8 + Framework group C1[X(C12H8)] + Deg. of freedom 54 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.440424 -0.249919 -0.538373 + 2 6 0 -1.588779 -0.858446 -0.316235 + 3 6 0 1.588762 0.858381 0.316368 + 4 6 0 0.440456 0.249765 0.538507 + 5 6 0 -2.721391 -1.499199 -0.003622 + 6 6 0 2.721343 1.499214 0.003812 + 7 6 0 -4.000585 -0.902306 0.155534 + 8 6 0 4.000549 0.902384 -0.155484 + 9 1 0 -0.099463 -0.087951 -1.557595 + 10 1 0 0.099540 0.087711 1.557731 + 11 6 0 4.246834 -0.470102 -0.040573 + 12 6 0 4.483947 -1.664526 0.059015 + 13 1 0 4.675978 -2.709281 0.143998 + 14 6 0 -4.246823 0.470170 0.040409 + 15 6 0 -4.483894 1.664587 -0.059374 + 16 1 0 -4.675882 2.709337 -0.144512 + 17 1 0 -2.676629 -2.581922 0.118311 + 18 1 0 -4.838771 -1.555934 0.380354 + 19 1 0 4.838708 1.556072 -0.380231 + 20 1 0 2.676546 2.581955 -0.117957 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.3737730 0.3038062 0.2737954 + Leave Link 202 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.0 + (Enter /opt/g09/l301.exe) + Standard basis: 6-31G(d) (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 196 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions + 40 alpha electrons 40 beta electrons + nuclear repulsion energy 490.8461836973 Hartrees. + IExCor= 419 DFT=T Ex+Corr=B2PLYPD ExCW=0 ScaHFX= 0.530000 + ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0069260953 Hartrees. + Nuclear repulsion after empirical dispersion term = 490.8392576020 Hartrees. + Leave Link 301 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 196 RedAO= T NBF= 196 + NBsUse= 196 1.00D-06 NBFU= 196 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 1264 NPtTot= 161020 NUsed= 170141 NTot= 170173 + NSgBfM= 195 195 195 195 195 NAtAll= 20 20. + Leave Link 302 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 1.4 + (Enter /opt/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l401.exe) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -461.889863247343 + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Tue Feb 24 17:55:47 2015, MaxMem= 655360000 cpu: 2.2 + (Enter /opt/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 169948 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=190499459. + IEnd= 306386 IEndB= 306386 NGot= 655360000 MDV= 468738368 + LenX= 468738368 LenY= 468699511 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -460.343254664786 + DIIS: error= 4.46D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.343254664786 IErMin= 1 ErrMin= 4.46D-02 + ErrMax= 4.46D-02 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01 + IDIUse=3 WtCom= 5.54D-01 WtEn= 4.46D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.060 Goal= None Shift= 0.000 + GapD= 0.060 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=7.38D-03 MaxDP=1.61D-01 OVMax= 1.36D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -460.452918412339 Delta-E= -0.109663747553 Rises=F Damp=T + DIIS: error= 2.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.452918412339 IErMin= 2 ErrMin= 2.87D-02 + ErrMax= 2.87D-02 EMaxC= 1.00D-01 BMatC= 1.38D-01 BMatP= 3.23D-01 + IDIUse=3 WtCom= 7.13D-01 WtEn= 2.87D-01 + Coeff-Com: -0.171D+01 0.271D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.122D+01 0.222D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=4.73D-03 MaxDP=1.31D-01 DE=-1.10D-01 OVMax= 4.30D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -460.685391951935 Delta-E= -0.232473539597 Rises=F Damp=F + DIIS: error= 2.45D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.685391951935 IErMin= 3 ErrMin= 2.45D-03 + ErrMax= 2.45D-03 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 1.38D-01 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.45D-02 + Coeff-Com: 0.112D+00-0.101D+00 0.989D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.109D+00-0.982D-01 0.989D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=4.28D-04 MaxDP=9.98D-03 DE=-2.32D-01 OVMax= 2.10D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -460.686196106892 Delta-E= -0.000804154957 Rises=F Damp=F + DIIS: error= 2.37D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -460.686196106892 IErMin= 4 ErrMin= 2.37D-03 + ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 2.03D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 + Coeff-Com: 0.200D+00-0.273D+00 0.535D+00 0.538D+00 + Coeff-En: 0.000D+00 0.000D+00 0.341D+00 0.659D+00 + Coeff: 0.195D+00-0.266D+00 0.530D+00 0.541D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=2.09D-04 MaxDP=5.39D-03 DE=-8.04D-04 OVMax= 1.08D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -460.687475658196 Delta-E= -0.001279551304 Rises=F Damp=F + DIIS: error= 2.66D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.687475658196 IErMin= 5 ErrMin= 2.66D-04 + ErrMax= 2.66D-04 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 1.30D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 + Coeff-Com: 0.638D-01-0.886D-01 0.139D+00 0.191D+00 0.695D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.636D-01-0.884D-01 0.139D+00 0.190D+00 0.696D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=3.26D-05 MaxDP=7.40D-04 DE=-1.28D-03 OVMax= 1.52D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -460.687496773491 Delta-E= -0.000021115294 Rises=F Damp=F + DIIS: error= 8.52D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.687496773491 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 8.52D-05 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 2.16D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.757D-02-0.108D-01 0.701D-02 0.230D-01 0.227D+00 0.746D+00 + Coeff: 0.757D-02-0.108D-01 0.701D-02 0.230D-01 0.227D+00 0.746D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=4.99D-04 DE=-2.11D-05 OVMax= 1.63D-03 + + Cycle 7 Pass 0 IDiag 1: + E= -460.687497209797 Delta-E= -0.000000436306 Rises=F Damp=F + DIIS: error= 1.36D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.687497209797 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.352D-03-0.671D-03-0.597D-02 0.471D-03 0.973D-01 0.498D+00 + Coeff-Com: 0.410D+00 + Coeff: 0.352D-03-0.671D-03-0.597D-02 0.471D-03 0.973D-01 0.498D+00 + Coeff: 0.410D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.70D-05 MaxDP=5.37D-04 DE=-4.36D-07 OVMax= 3.01D-03 + + Cycle 8 Pass 0 IDiag 1: + E= -460.687495761175 Delta-E= 0.000001448622 Rises=F Damp=F + DIIS: error= 2.06D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -460.687497209797 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.349D-02 0.477D-02-0.109D-01-0.117D-01-0.144D-02 0.214D+00 + Coeff-Com: 0.499D+00 0.310D+00 + Coeff: -0.349D-02 0.477D-02-0.109D-01-0.117D-01-0.144D-02 0.214D+00 + Coeff: 0.499D+00 0.310D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=3.62D-04 DE= 1.45D-06 OVMax= 1.98D-03 + + Cycle 9 Pass 0 IDiag 1: + E= -460.687498873893 Delta-E= -0.000003112718 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.687498873893 IErMin= 9 ErrMin= 1.96D-05 + ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 1.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.261D-02 0.360D-02-0.654D-02-0.882D-02-0.217D-01 0.523D-01 + Coeff-Com: 0.268D+00 0.215D+00 0.501D+00 + Coeff: -0.261D-02 0.360D-02-0.654D-02-0.882D-02-0.217D-01 0.523D-01 + Coeff: 0.268D+00 0.215D+00 0.501D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=4.15D-05 DE=-3.11D-06 OVMax= 1.90D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 10 Pass 1 IDiag 1: + E= -460.687514337377 Delta-E= -0.000015463484 Rises=F Damp=F + DIIS: error= 3.87D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.687514337377 IErMin= 1 ErrMin= 3.87D-06 + ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 4.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=4.15D-05 DE=-1.55D-05 OVMax= 7.19D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -460.687514347257 Delta-E= -0.000000009879 Rises=F Damp=F + DIIS: error= 3.63D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.687514347257 IErMin= 2 ErrMin= 3.63D-06 + ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 4.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D+00 0.591D+00 + Coeff: 0.409D+00 0.591D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=6.38D-07 MaxDP=1.54D-05 DE=-9.88D-09 OVMax= 8.96D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -460.687514347634 Delta-E= -0.000000000377 Rises=F Damp=F + DIIS: error= 7.07D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.687514347634 IErMin= 2 ErrMin= 3.63D-06 + ErrMax= 7.07D-06 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.845D-01 0.487D+00 0.428D+00 + Coeff: 0.845D-01 0.487D+00 0.428D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=8.49D-07 MaxDP=2.54D-05 DE=-3.77D-10 OVMax= 1.48D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -460.687514345995 Delta-E= 0.000000001638 Rises=F Damp=F + DIIS: error= 9.71D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -460.687514347634 IErMin= 2 ErrMin= 3.63D-06 + ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D+00 0.289D+00 0.518D+00 0.302D+00 + Coeff: -0.109D+00 0.289D+00 0.518D+00 0.302D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=5.31D-07 MaxDP=1.56D-05 DE= 1.64D-09 OVMax= 8.95D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -460.687514354039 Delta-E= -0.000000008043 Rises=F Damp=F + DIIS: error= 1.51D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.687514354039 IErMin= 5 ErrMin= 1.51D-06 + ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 7.24D-11 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.367D-01-0.697D-01-0.290D-01 0.333D-01 0.110D+01 + Coeff: -0.367D-01-0.697D-01-0.290D-01 0.333D-01 0.110D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=2.43D-07 MaxDP=5.45D-06 DE=-8.04D-09 OVMax= 3.28D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -460.687514354838 Delta-E= -0.000000000799 Rises=F Damp=F + DIIS: error= 9.44D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.687514354838 IErMin= 6 ErrMin= 9.44D-07 + ErrMax= 9.44D-07 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 7.24D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.362D-01-0.189D+00-0.280D+00-0.130D+00 0.734D+00 0.828D+00 + Coeff: 0.362D-01-0.189D+00-0.280D+00-0.130D+00 0.734D+00 0.828D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=4.77D-06 DE=-7.99D-10 OVMax= 2.82D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -460.687514355214 Delta-E= -0.000000000377 Rises=F Damp=F + DIIS: error= 3.97D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.687514355214 IErMin= 7 ErrMin= 3.97D-07 + ErrMax= 3.97D-07 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 4.47D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-01-0.328D-01-0.577D-01-0.354D-01-0.629D-01 0.153D+00 + Coeff-Com: 0.102D+01 + Coeff: 0.143D-01-0.328D-01-0.577D-01-0.354D-01-0.629D-01 0.153D+00 + Coeff: 0.102D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=9.64D-08 MaxDP=2.33D-06 DE=-3.77D-10 OVMax= 1.36D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -460.687514355287 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -460.687514355287 IErMin= 8 ErrMin= 1.57D-07 + ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 5.04D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.584D-02 0.424D-01 0.620D-01 0.284D-01-0.183D+00-0.226D+00 + Coeff-Com: 0.214D+00 0.107D+01 + Coeff: -0.584D-02 0.424D-01 0.620D-01 0.284D-01-0.183D+00-0.226D+00 + Coeff: 0.214D+00 0.107D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=4.42D-08 MaxDP=1.06D-06 DE=-7.30D-11 OVMax= 5.92D-06 + + Cycle 18 Pass 1 IDiag 1: + E= -460.687514355308 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 4.20D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.687514355308 IErMin= 9 ErrMin= 4.20D-08 + ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 1.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.512D-02 0.200D-01 0.310D-01 0.160D-01-0.417D-01-0.114D+00 + Coeff-Com: -0.137D+00 0.363D+00 0.868D+00 + Coeff: -0.512D-02 0.200D-01 0.310D-01 0.160D-01-0.417D-01-0.114D+00 + Coeff: -0.137D+00 0.363D+00 0.868D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=3.55D-07 DE=-2.05D-11 OVMax= 1.96D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -460.687514355304 Delta-E= 0.000000000004 Rises=F Damp=F + DIIS: error= 9.90D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -460.687514355308 IErMin=10 ErrMin= 9.90D-09 + ErrMax= 9.90D-09 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 2.34D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.774D-04-0.201D-02-0.276D-02-0.108D-02 0.127D-01 0.112D-01 + Coeff-Com: -0.360D-01-0.708D-01 0.104D+00 0.985D+00 + Coeff: 0.774D-04-0.201D-02-0.276D-02-0.108D-02 0.127D-01 0.112D-01 + Coeff: -0.360D-01-0.708D-01 0.104D+00 0.985D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=3.08D-09 MaxDP=5.59D-08 DE= 3.87D-12 OVMax= 3.10D-07 + + SCF Done: E(RB2PLYPD) = -460.687514355 A.U. after 19 cycles + Convg = 0.3078D-08 -V/T = 2.0072 + KE= 4.574147665195D+02 PE=-2.050000949947D+03 EE= 6.410594114704D+02 + Leave Link 502 at Tue Feb 24 17:55:58 2015, MaxMem= 655360000 cpu: 86.5 + (Enter /opt/g09/l801.exe) + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.15D-04 + Largest core mixing into a valence orbital is 2.66D-05 + Range of M.O.s used for correlation: 13 196 + NBasis= 196 NAE= 40 NBE= 40 NFC= 12 NFV= 0 + NROrb= 184 NOA= 28 NOB= 28 NVA= 156 NVB= 156 + + **** Warning!!: The largest alpha MO coefficient is 0.14891638D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.59075300D-01 + + Leave Link 801 at Tue Feb 24 17:55:58 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l906.exe) + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Frozen-core derivative calculation, NFC= 12 NFV= 0. + FulOut=F Deriv=T AODrv=T NAtomX= 20 + MMem= 0 MDisk= 28 MDiskD= 28 + W3Min= 1536640 MinDsk= 4226074 NBas6D= 196 + NBas2D= 19630 NTT= 19306 LW2= 3000000 + MDV= 654934735 MDiskM= 46268 NBas2p= 16420 + Disk-based method using ON**2 memory for 28 occupieds at a time. + Permanent disk used for amplitudes= 48367800 words. + Estimated scratch disk usage= 349011952 words. + IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 + IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 + Actual scratch disk usage= 312955888 words. + JobTyp=1 Pass 1: I= 13 to 40 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + alpha-beta T2 = 0.1617322021D+01 E2= -0.4120663455D+00 + beta-beta T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + The integrals were generated 1 times. + E2(B2PLYPD) = -0.5581843835D+00 E(B2PLYPD) = -0.46124569873878D+03 + Leave Link 906 at Tue Feb 24 17:58:13 2015, MaxMem= 655360000 cpu: 949.7 + (Enter /opt/g09/l1101.exe) + Using compressed Sx but separate Hx and Fx, NAtomX= 20. + Will process 21 centers per pass. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Tue Feb 24 17:58:14 2015, MaxMem= 655360000 cpu: 2.4 + (Enter /opt/g09/l1102.exe) + Leave Link 1102 at Tue Feb 24 17:58:14 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 20. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359736. + G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 17:58:54 2015, MaxMem= 655360000 cpu: 211.0 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359796 using IRadAn= 2. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=187196419. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations simultaneously, MaxMat= 0. + There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 60 vectors produced by pass 0 Test12= 9.90D-15 1.59D-09 XBig12= 1.03D+04 1.01D+02. + AX will form 60 AO Fock derivatives at one time. + 60 vectors produced by pass 1 Test12= 9.90D-15 1.59D-09 XBig12= 1.66D+03 1.89D+01. + 60 vectors produced by pass 2 Test12= 9.90D-15 1.59D-09 XBig12= 5.61D+01 1.13D+00. + 60 vectors produced by pass 3 Test12= 9.90D-15 1.59D-09 XBig12= 3.85D-01 7.73D-02. + 60 vectors produced by pass 4 Test12= 9.90D-15 1.59D-09 XBig12= 1.51D-03 4.12D-03. + 60 vectors produced by pass 5 Test12= 9.90D-15 1.59D-09 XBig12= 4.18D-06 3.07D-04. + 43 vectors produced by pass 6 Test12= 9.90D-15 1.59D-09 XBig12= 1.21D-08 1.90D-05. + 4 vectors produced by pass 7 Test12= 9.90D-15 1.59D-09 XBig12= 3.27D-11 6.84D-07. + 2 vectors produced by pass 8 Test12= 9.90D-15 1.59D-09 XBig12= 6.97D-14 2.78D-08. + Inverted reduced A of dimension 409 with in-core refinement. + FullF1: Do perturbations 1 to 63. + Saving first derivative matrices. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 18:00:04 2015, MaxMem= 655360000 cpu: 403.1 + (Enter /opt/g09/l811.exe) + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + MOERI=1 MOERIx=1 NAtoms= 20 NAtomX= 20. + Discarding MO integrals. + MO basis two electron integral derivatives will not be stored on disk. + IAlg= 3 DoFC=T DoPWx=T Debug=F. + Frozen-core window: NFC= 12 NFV= 0. + Reordered first order wavefunction length = 77875200 + In DefCFB: NBatch= 1 ICI= 40 ICA=156 LFMax= 39 + Large arrays: LIAPS= 958863360 LIARS= 128419200 words. + In StABat: MaxSiz= 15 MinSiz= 2 NAtomB= 14 + DoIAMN: NPSUse= 8. + Leave Link 811 at Tue Feb 24 18:12:33 2015, MaxMem= 655360000 cpu: 4282.4 + (Enter /opt/g09/l804.exe) + Frozen-core window: NFC= 12 NFV= 0. + Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 40 LenV= 654397678 + LASXX= 128981190 LTotXX= 128981190 LenRXX= 260164750 + LTotAB= 131183560 MaxLAS= 117623520 LenRXY= 0 + NonZer= 389145940 LenScr= 586008576 LnRSAI= 117623520 + LnScr1= 177205248 LExtra= 0 Total= 1141002094 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 40. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Complete sort for second half transformation. + Second half transformation complete. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + alpha-beta T2 = 0.1617322021D+01 E2= -0.4120663455D+00 + beta-beta T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + E2(B2PLYPD) = -0.5581843835D+00 E(B2PLYPD) = -0.46124569873878D+03 + Leave Link 804 at Tue Feb 24 18:15:19 2015, MaxMem= 655360000 cpu: 954.7 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Computing MP2/KS-MP2 derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=11111111111111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359796 using IRadAn= 0. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=187201137. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.19D-03 Max=1.15D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=8.55D-04 Max=3.22D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=2.38D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.12D-04 Max=1.46D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=1.23D-04 Max=4.40D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=1.03D-04 Max=3.05D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=6.77D-05 Max=3.44D-03 + LinEq1: Iter= 7 NonCon= 1 RMS=1.79D-04 Max=1.03D-02 + LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-04 Max=2.97D-03 + LinEq1: Iter= 9 NonCon= 1 RMS=6.44D-05 Max=1.21D-03 + LinEq1: Iter= 10 NonCon= 1 RMS=2.20D-05 Max=6.44D-04 + LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-05 Max=4.13D-04 + LinEq1: Iter= 12 NonCon= 1 RMS=4.31D-06 Max=8.26D-05 + LinEq1: Iter= 13 NonCon= 1 RMS=9.30D-07 Max=2.18D-05 + LinEq1: Iter= 14 NonCon= 1 RMS=1.71D-07 Max=2.69D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=4.18D-08 Max=6.69D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=2.08D-08 Max=4.65D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=9.06D-09 Max=2.52D-07 + LinEq1: Iter= 18 NonCon= 1 RMS=6.01D-09 Max=9.98D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=1.75D-09 Max=3.11D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=5.60D-10 Max=1.24D-08 + LinEq1: Iter= 21 NonCon= 1 RMS=4.00D-10 Max=1.41D-08 + LinEq1: Iter= 22 NonCon= 1 RMS=1.77D-10 Max=4.07D-09 + LinEq1: Iter= 23 NonCon= 0 RMS=4.27D-11 Max=9.63D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 23 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 18:16:03 2015, MaxMem= 655360000 cpu: 239.2 + (Enter /opt/g09/l1102.exe) + Use density number 2. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Tue Feb 24 18:16:03 2015, MaxMem= 655360000 cpu: 0.8 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for generalized density number 2 NAtomX= 20. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359736. + G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 18:16:40 2015, MaxMem= 655360000 cpu: 216.2 + (Enter /opt/g09/l1112.exe) + MP22nd: MDV= 655360000 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Generate precomputed XC quadrature information. + This link is doing NAtomX= 20 total of 63 degrees of freedom. + Using ON3 I/O method in MakUI. + Frozen-core window: NFC= 12 NFV= 0. + Using Ix for Sx. + Use MO integrals over full window. + Using OV2 memory method for fx*t*t/D, MaxI= 40 DoOO2=F NP= 8. + R2 and R3 integrals will be kept in memory, NReq= 376563530. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + DD1Dir will call FoFMem 1 times, MxPair= 3980 + NAB= 1600 NAA= 780 NBB= 0. + Symmetry is being used. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Discarding MO integrals. + Leave Link 1112 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 5147.1 + (Enter /opt/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.65878 -10.65878 -10.65532 -10.65532 -10.65129 + Alpha occ. eigenvalues -- -10.65090 -10.64921 -10.64914 -10.63308 -10.63308 + Alpha occ. eigenvalues -- -10.62909 -10.62909 -0.95350 -0.93946 -0.90976 + Alpha occ. eigenvalues -- -0.87021 -0.85042 -0.81425 -0.76368 -0.73883 + Alpha occ. eigenvalues -- -0.64268 -0.63287 -0.59511 -0.59145 -0.57372 + Alpha occ. eigenvalues -- -0.55565 -0.53254 -0.52728 -0.49127 -0.48856 + Alpha occ. eigenvalues -- -0.47483 -0.39654 -0.39141 -0.37558 -0.31986 + Alpha occ. eigenvalues -- -0.31970 -0.31751 -0.30829 -0.26931 -0.15910 + Alpha virt. eigenvalues -- -0.10003 0.03483 0.07446 0.09073 0.10530 + Alpha virt. eigenvalues -- 0.11066 0.14134 0.18205 0.18214 0.19661 + Alpha virt. eigenvalues -- 0.20465 0.20892 0.21541 0.21651 0.22757 + Alpha virt. eigenvalues -- 0.22816 0.24930 0.33029 0.34147 0.37897 + Alpha virt. eigenvalues -- 0.42533 0.43105 0.46278 0.47261 0.49636 + Alpha virt. eigenvalues -- 0.49645 0.51293 0.51643 0.54102 0.56775 + Alpha virt. eigenvalues -- 0.58745 0.60431 0.60671 0.61474 0.62836 + Alpha virt. eigenvalues -- 0.63247 0.66278 0.67051 0.67947 0.68174 + Alpha virt. eigenvalues -- 0.69735 0.71109 0.72830 0.73145 0.75524 + Alpha virt. eigenvalues -- 0.76227 0.76877 0.77769 0.81615 0.82502 + Alpha virt. eigenvalues -- 0.83627 0.83632 0.86919 0.90697 0.91524 + Alpha virt. eigenvalues -- 0.92486 0.93009 0.93950 0.94479 0.96751 + Alpha virt. eigenvalues -- 0.97186 0.98102 0.98349 0.98938 1.02891 + Alpha virt. eigenvalues -- 1.03677 1.04936 1.06284 1.11184 1.11195 + Alpha virt. eigenvalues -- 1.15780 1.16124 1.18928 1.19520 1.28412 + Alpha virt. eigenvalues -- 1.28449 1.33255 1.34146 1.36381 1.42394 + Alpha virt. eigenvalues -- 1.45435 1.48264 1.52992 1.53463 1.53932 + Alpha virt. eigenvalues -- 1.57119 1.58382 1.64177 1.65537 1.66349 + Alpha virt. eigenvalues -- 1.66405 1.66896 1.67490 1.70501 1.72164 + Alpha virt. eigenvalues -- 1.72221 1.75969 1.76934 1.80842 1.83855 + Alpha virt. eigenvalues -- 1.88458 1.90081 1.92059 1.99623 2.03413 + Alpha virt. eigenvalues -- 2.03692 2.03997 2.04775 2.06805 2.08048 + Alpha virt. eigenvalues -- 2.08415 2.10400 2.12110 2.13539 2.18870 + Alpha virt. eigenvalues -- 2.20587 2.23844 2.25571 2.29874 2.30387 + Alpha virt. eigenvalues -- 2.35289 2.40589 2.41585 2.46209 2.51007 + Alpha virt. eigenvalues -- 2.55098 2.66961 2.67464 2.71400 2.72815 + Alpha virt. eigenvalues -- 2.83371 2.85679 2.86935 2.87279 2.89292 + Alpha virt. eigenvalues -- 2.90458 3.04474 3.13033 3.24371 3.24505 + Alpha virt. eigenvalues -- 3.38572 3.41026 3.58797 3.58955 4.21937 + Alpha virt. eigenvalues -- 4.22579 4.26782 4.33882 4.35947 4.41488 + Alpha virt. eigenvalues -- 4.46553 4.53610 4.69842 4.77271 4.96528 + Alpha virt. eigenvalues -- 4.98303 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.232499 0.653552 -0.022920 0.279210 -0.169512 0.001434 + 2 C 0.653552 4.754577 -0.001453 -0.022924 0.502911 -0.000174 + 3 C -0.022920 -0.001453 4.754575 0.653549 -0.000173 0.502903 + 4 C 0.279210 -0.022924 0.653549 5.232517 0.001433 -0.169522 + 5 C -0.169512 0.502911 -0.000173 0.001433 5.201472 -0.000001 + 6 C 0.001434 -0.000174 0.502903 -0.169522 -0.000001 5.201495 + 7 C 0.003827 -0.025608 0.000006 0.000163 0.422343 0.000000 + 8 C 0.000163 0.000006 -0.025608 0.003827 0.000000 0.422344 + 9 H 0.365498 -0.022182 -0.014491 -0.045781 0.003382 0.000365 + 10 H -0.045781 -0.014492 -0.022183 0.365499 0.000365 0.003382 + 11 C 0.000037 -0.000003 -0.012230 -0.001141 0.000000 -0.021640 + 12 C -0.000004 -0.000001 -0.002269 -0.000613 0.000000 0.005940 + 13 H 0.000000 0.000000 0.000031 0.000006 0.000000 -0.000037 + 14 C -0.001141 -0.012228 -0.000003 0.000037 -0.021640 0.000000 + 15 C -0.000613 -0.002268 -0.000001 -0.000004 0.005940 0.000000 + 16 H 0.000006 0.000031 0.000000 0.000000 -0.000037 0.000000 + 17 H 0.001552 -0.020326 0.000005 0.000074 0.359402 0.000000 + 18 H -0.000094 0.001434 0.000000 -0.000001 -0.041744 0.000000 + 19 H -0.000001 0.000000 0.001434 -0.000094 0.000000 -0.041744 + 20 H 0.000074 0.000005 -0.020323 0.001552 0.000000 0.359399 + 7 8 9 10 11 12 + 1 C 0.003827 0.000163 0.365498 -0.045781 0.000037 -0.000004 + 2 C -0.025608 0.000006 -0.022182 -0.014492 -0.000003 -0.000001 + 3 C 0.000006 -0.025608 -0.014491 -0.022183 -0.012230 -0.002269 + 4 C 0.000163 0.003827 -0.045781 0.365499 -0.001141 -0.000613 + 5 C 0.422343 0.000000 0.003382 0.000365 0.000000 0.000000 + 6 C 0.000000 0.422344 0.000365 0.003382 -0.021640 0.005940 + 7 C 5.333467 0.000000 -0.000025 0.000263 0.000000 0.000000 + 8 C 0.000000 5.333466 0.000263 -0.000025 0.436578 -0.229205 + 9 H -0.000025 0.000263 0.512590 0.002324 -0.000008 -0.000026 + 10 H 0.000263 -0.000025 0.002324 0.512591 0.000049 0.000012 + 11 C 0.000000 0.436578 -0.000008 0.000049 4.534087 0.770326 + 12 C 0.000000 -0.229205 -0.000026 0.000012 0.770326 5.610201 + 13 H 0.000000 0.002547 0.000000 0.000000 0.021018 0.339406 + 14 C 0.436577 0.000000 0.000049 -0.000008 0.000000 0.000000 + 15 C -0.229204 0.000000 0.000012 -0.000026 0.000000 0.000000 + 16 H 0.002547 0.000000 0.000000 0.000000 0.000000 0.000000 + 17 H -0.040440 0.000000 -0.000036 -0.000002 0.000000 0.000000 + 18 H 0.364035 0.000000 0.000001 0.000000 0.000000 0.000000 + 19 H 0.000000 0.364035 0.000000 0.000001 -0.020787 0.002184 + 20 H 0.000000 -0.040440 -0.000002 -0.000036 0.001430 -0.000122 + 13 14 15 16 17 18 + 1 C 0.000000 -0.001141 -0.000613 0.000006 0.001552 -0.000094 + 2 C 0.000000 -0.012228 -0.002268 0.000031 -0.020326 0.001434 + 3 C 0.000031 -0.000003 -0.000001 0.000000 0.000005 0.000000 + 4 C 0.000006 0.000037 -0.000004 0.000000 0.000074 -0.000001 + 5 C 0.000000 -0.021640 0.005940 -0.000037 0.359402 -0.041744 + 6 C -0.000037 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 C 0.000000 0.436577 -0.229204 0.002547 -0.040440 0.364035 + 8 C 0.002547 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000049 0.000012 0.000000 -0.000036 0.000001 + 10 H 0.000000 -0.000008 -0.000026 0.000000 -0.000002 0.000000 + 11 C 0.021018 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 C 0.339406 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 H 0.393225 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 C 0.000000 4.534087 0.770327 0.021018 0.001430 -0.020786 + 15 C 0.000000 0.770327 5.610196 0.339406 -0.000122 0.002184 + 16 H 0.000000 0.021018 0.339406 0.393225 0.000000 0.000014 + 17 H 0.000000 0.001430 -0.000122 0.000000 0.510460 -0.001950 + 18 H 0.000000 -0.020786 0.002184 0.000014 -0.001950 0.504436 + 19 H 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 19 20 + 1 C -0.000001 0.000074 + 2 C 0.000000 0.000005 + 3 C 0.001434 -0.020323 + 4 C -0.000094 0.001552 + 5 C 0.000000 0.000000 + 6 C -0.041744 0.359399 + 7 C 0.000000 0.000000 + 8 C 0.364035 -0.040440 + 9 H 0.000000 -0.000002 + 10 H 0.000001 -0.000036 + 11 C -0.020787 0.001430 + 12 C 0.002184 -0.000122 + 13 H 0.000014 0.000000 + 14 C 0.000000 0.000000 + 15 C 0.000000 0.000000 + 16 H 0.000000 0.000000 + 17 H 0.000000 0.000000 + 18 H 0.000000 0.000000 + 19 H 0.504436 -0.001950 + 20 H -0.001950 0.510459 + Mulliken atomic charges: + 1 + 1 C -0.297786 + 2 C 0.209143 + 3 C 0.209152 + 4 C -0.297787 + 5 C -0.264141 + 6 C -0.264146 + 7 C -0.267951 + 8 C -0.267951 + 9 H 0.198066 + 10 H 0.198065 + 11 C 0.292283 + 12 C -0.495830 + 13 H 0.243790 + 14 C 0.292283 + 15 C -0.495828 + 16 H 0.243790 + 17 H 0.189953 + 18 H 0.192470 + 19 H 0.192470 + 20 H 0.189953 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.099721 + 2 C 0.209143 + 3 C 0.209152 + 4 C -0.099722 + 5 C -0.074187 + 6 C -0.074192 + 7 C -0.075480 + 8 C -0.075480 + 11 C 0.292283 + 12 C -0.252040 + 14 C 0.292283 + 15 C -0.252038 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C -0.136627 + 2 C 0.333965 + 3 C 0.333951 + 4 C -0.136596 + 5 C -0.221799 + 6 C -0.221810 + 7 C 0.315492 + 8 C 0.315488 + 9 H -0.059278 + 10 H -0.059278 + 11 C -0.132974 + 12 C -0.253952 + 13 H 0.218412 + 14 C -0.132974 + 15 C -0.253954 + 16 H 0.218412 + 17 H -0.067920 + 18 H 0.004679 + 19 H 0.004683 + 20 H -0.067919 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.195904 + 2 C 0.333965 + 3 C 0.333951 + 4 C -0.195875 + 5 C -0.289719 + 6 C -0.289729 + 7 C 0.320171 + 8 C 0.320171 + 9 H 0.000000 + 10 H 0.000000 + 11 C -0.132974 + 12 C -0.035540 + 13 H 0.000000 + 14 C -0.132974 + 15 C -0.035542 + 16 H 0.000000 + 17 H 0.000000 + 18 H 0.000000 + 19 H 0.000000 + 20 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 3720.4028 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -67.1599 YY= -55.6127 ZZ= -70.9421 + XY= 1.4650 XZ= -1.9871 YZ= -2.2116 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5883 YY= 8.9588 ZZ= -6.3705 + XY= 1.4650 XZ= -1.9871 YZ= -2.2116 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0003 YYY= 0.0019 ZZZ= 0.0009 XYY= 0.0014 + XXY= -0.0015 XXZ= -0.0002 XZZ= -0.0010 YZZ= -0.0004 + YYZ= -0.0017 XYZ= 0.0060 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4531.9462 YYYY= -490.3398 ZZZZ= -116.7399 XXXY= -7.5850 + XXXZ= -38.1920 YYYX= -96.6551 YYYZ= -15.2255 ZZZX= -1.3242 + ZZZY= -1.3580 XXYY= -587.6650 XXZZ= -847.2833 YYZZ= -135.6176 + XXYZ= -39.5762 YYXZ= 0.2835 ZZXY= 2.4419 + N-N= 4.908392576020D+02 E-N=-2.050000949739D+03 KE= 4.574147665195D+02 + Exact polarizability: -38.456 -3.139 139.003 -38.596 -5.812 51.818 + Approx polarizability:2575.416 223.511 231.689 40.593 -2.338 68.922 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 1.1 + (Enter /opt/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 2. + R6Disp: Adding dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 1.2 + (Enter /opt/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Tue Feb 24 18:29:18 2015, MaxMem= 655360000 cpu: 234.9 + (Enter /opt/g09/l716.exe) + Dipole = 2.30107436D-06-7.42825942D-06 3.16989227D-05 + Polarizability=-3.84564541D+01-3.13923027D+00 1.39002767D+02 + -3.85955130D+01-5.81238036D+00 5.18184181D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -1.1913 -0.0005 0.0003 0.0004 1.2795 3.3463 + Low frequencies --- 31.1746 36.7391 53.0258 + Diagonal vibrational polarizability: + 53.4515352 3.0788113 21.1068622 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 31.1746 36.7391 53.0256 + Red. masses -- 5.1955 5.5454 6.3444 + Frc consts -- 0.0030 0.0044 0.0105 + IR Inten -- 0.0072 0.1181 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.18 -0.09 0.05 0.08 0.15 -0.04 0.04 0.02 + 2 6 0.05 0.12 -0.08 0.06 0.07 0.14 -0.08 0.12 0.04 + 3 6 0.05 0.12 -0.08 0.06 0.07 0.14 0.08 -0.12 -0.04 + 4 6 0.02 0.18 -0.09 0.05 0.08 0.15 0.04 -0.04 -0.02 + 5 6 0.11 0.02 -0.08 0.07 0.03 0.11 -0.08 0.10 0.00 + 6 6 0.11 0.02 -0.08 0.07 0.03 0.11 0.08 -0.10 0.00 + 7 6 0.06 -0.09 -0.01 0.03 -0.03 0.01 -0.11 0.03 -0.01 + 8 6 0.06 -0.09 -0.01 0.03 -0.03 0.01 0.11 -0.03 0.01 + 9 1 0.00 0.22 -0.09 0.06 0.07 0.15 -0.07 0.02 0.00 + 10 1 0.00 0.22 -0.09 0.06 0.07 0.15 0.07 -0.02 0.00 + 11 6 -0.06 -0.11 0.08 -0.06 -0.06 -0.13 0.23 -0.01 0.01 + 12 6 -0.18 -0.12 0.17 -0.15 -0.09 -0.27 0.37 0.02 0.01 + 13 1 -0.28 -0.13 0.24 -0.22 -0.11 -0.39 0.48 0.04 0.01 + 14 6 -0.06 -0.11 0.08 -0.06 -0.06 -0.13 -0.23 0.01 -0.01 + 15 6 -0.18 -0.12 0.17 -0.15 -0.09 -0.27 -0.37 -0.02 -0.01 + 16 1 -0.28 -0.13 0.24 -0.22 -0.11 -0.39 -0.48 -0.04 -0.01 + 17 1 0.20 0.02 -0.13 0.12 0.04 0.16 -0.04 0.10 -0.02 + 18 1 0.12 -0.17 -0.02 0.06 -0.07 0.03 -0.07 -0.03 -0.02 + 19 1 0.12 -0.17 -0.02 0.06 -0.07 0.03 0.07 0.03 0.02 + 20 1 0.20 0.02 -0.13 0.12 0.04 0.16 0.04 -0.10 0.02 + 4 5 6 + A A A + Frequencies -- 74.5516 115.0980 122.1992 + Red. masses -- 3.9918 4.3464 4.9914 + Frc consts -- 0.0131 0.0339 0.0439 + IR Inten -- 2.1432 0.0000 1.2041 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 0.02 0.18 -0.04 -0.09 0.09 -0.17 0.23 0.02 + 2 6 0.03 0.01 0.13 -0.04 -0.07 0.23 -0.08 0.06 0.02 + 3 6 0.03 0.01 0.13 0.04 0.07 -0.23 -0.08 0.06 0.02 + 4 6 0.03 0.02 0.18 0.04 0.09 -0.09 -0.17 0.23 0.02 + 5 6 -0.02 -0.01 -0.10 -0.09 -0.06 0.03 -0.02 -0.05 0.00 + 6 6 -0.02 -0.01 -0.10 0.09 0.06 -0.03 -0.02 -0.05 0.00 + 7 6 -0.04 -0.03 -0.23 -0.12 -0.04 -0.17 -0.03 -0.10 0.02 + 8 6 -0.04 -0.03 -0.23 0.12 0.04 0.17 -0.03 -0.10 0.02 + 9 1 0.05 0.03 0.19 -0.15 -0.26 0.03 -0.21 0.31 0.02 + 10 1 0.05 0.03 0.19 0.15 0.26 -0.03 -0.21 0.31 0.02 + 11 6 -0.01 -0.01 -0.06 0.04 0.02 0.05 0.03 -0.09 0.00 + 12 6 0.02 0.01 0.11 -0.06 -0.02 -0.09 0.25 -0.05 -0.06 + 13 1 0.05 0.03 0.24 -0.14 -0.04 -0.20 0.39 -0.03 -0.10 + 14 6 -0.01 -0.01 -0.06 -0.04 -0.02 -0.05 0.03 -0.09 0.00 + 15 6 0.02 0.01 0.11 0.06 0.02 0.09 0.25 -0.05 -0.06 + 16 1 0.05 0.03 0.24 0.14 0.04 0.20 0.39 -0.03 -0.10 + 17 1 -0.04 -0.02 -0.20 -0.12 -0.06 0.04 0.06 -0.06 -0.04 + 18 1 -0.08 -0.05 -0.46 -0.18 -0.03 -0.38 -0.03 -0.10 0.03 + 19 1 -0.08 -0.05 -0.46 0.18 0.03 0.38 -0.03 -0.10 0.03 + 20 1 -0.04 -0.02 -0.20 0.12 0.06 -0.04 0.06 -0.06 -0.04 + 7 8 9 + A A A + Frequencies -- 170.1208 246.0169 258.9979 + Red. masses -- 3.4914 3.4463 4.4511 + Frc consts -- 0.0595 0.1229 0.1759 + IR Inten -- 0.0000 0.0000 3.4372 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.11 0.14 0.03 -0.08 0.07 0.04 -0.11 0.11 0.06 + 2 6 -0.09 0.11 0.06 0.04 -0.15 0.10 0.04 -0.17 0.02 + 3 6 0.09 -0.11 -0.06 -0.04 0.15 -0.10 0.04 -0.17 0.02 + 4 6 0.11 -0.14 -0.03 0.08 -0.07 -0.04 -0.11 0.12 0.06 + 5 6 -0.06 0.00 -0.05 -0.01 -0.11 -0.08 -0.01 -0.13 -0.09 + 6 6 0.06 0.00 0.05 0.01 0.11 0.08 -0.01 -0.13 -0.09 + 7 6 -0.08 -0.06 0.07 0.07 0.06 0.02 0.09 0.06 0.03 + 8 6 0.08 0.06 -0.07 -0.07 -0.06 -0.02 0.09 0.06 0.03 + 9 1 -0.29 0.36 0.00 -0.31 0.31 0.01 -0.19 0.30 0.07 + 10 1 0.29 -0.36 0.00 0.31 -0.31 -0.01 -0.19 0.30 0.07 + 11 6 0.05 0.06 -0.04 -0.13 -0.07 -0.03 0.17 0.08 0.02 + 12 6 -0.13 0.04 0.09 0.11 -0.02 0.04 -0.13 0.02 -0.03 + 13 1 -0.24 0.03 0.18 0.24 0.00 0.06 -0.28 -0.01 -0.05 + 14 6 -0.05 -0.06 0.04 0.13 0.07 0.03 0.17 0.08 0.02 + 15 6 0.13 -0.04 -0.09 -0.11 0.02 -0.04 -0.13 0.02 -0.03 + 16 1 0.24 -0.03 -0.18 -0.24 0.00 -0.06 -0.28 -0.01 -0.05 + 17 1 -0.01 -0.02 -0.25 -0.17 -0.14 -0.27 -0.16 -0.15 -0.22 + 18 1 -0.05 -0.09 0.08 0.00 0.14 0.01 0.02 0.17 0.07 + 19 1 0.05 0.09 -0.08 0.00 -0.14 -0.01 0.02 0.17 0.07 + 20 1 0.01 0.02 0.25 0.17 0.14 0.27 -0.16 -0.15 -0.22 + 10 11 12 + A A A + Frequencies -- 294.6947 337.1474 387.6456 + Red. masses -- 4.3574 5.3265 3.2492 + Frc consts -- 0.2230 0.3567 0.2877 + IR Inten -- 1.5920 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.09 0.06 -0.11 0.05 -0.18 0.01 0.03 0.00 0.00 + 2 6 0.00 -0.06 0.02 -0.01 -0.15 -0.08 0.01 0.09 0.05 + 3 6 0.00 -0.06 0.02 0.01 0.15 0.08 -0.01 -0.09 -0.05 + 4 6 -0.09 0.06 -0.11 -0.05 0.18 -0.01 -0.03 0.00 0.00 + 5 6 0.05 -0.03 0.23 -0.13 -0.04 -0.18 0.05 0.03 0.04 + 6 6 0.05 -0.03 0.23 0.13 0.04 0.18 -0.05 -0.03 -0.04 + 7 6 0.02 0.01 -0.11 -0.09 0.00 0.08 0.02 -0.01 -0.09 + 8 6 0.02 0.01 -0.11 0.09 0.00 -0.08 -0.02 0.01 0.09 + 9 1 -0.11 -0.03 -0.13 0.16 -0.36 0.02 0.06 -0.07 0.00 + 10 1 -0.11 -0.03 -0.13 -0.16 0.36 -0.02 -0.06 0.07 0.00 + 11 6 0.06 0.01 -0.19 0.12 -0.01 -0.20 -0.09 -0.02 -0.20 + 12 6 -0.03 0.02 0.12 -0.02 -0.01 0.11 0.04 0.03 0.16 + 13 1 -0.09 0.01 0.18 -0.13 -0.03 0.08 -0.05 -0.04 -0.50 + 14 6 0.06 0.01 -0.19 -0.12 0.01 0.20 0.09 0.02 0.20 + 15 6 -0.03 0.02 0.12 0.02 0.01 -0.11 -0.04 -0.03 -0.16 + 16 1 -0.09 0.01 0.18 0.13 0.03 -0.08 0.05 0.04 0.50 + 17 1 0.05 0.00 0.49 -0.21 -0.05 -0.21 0.10 0.03 -0.02 + 18 1 -0.03 0.05 -0.16 -0.06 -0.02 0.15 -0.02 -0.04 -0.35 + 19 1 -0.03 0.05 -0.16 0.06 0.02 -0.15 0.02 0.04 0.35 + 20 1 0.05 0.00 0.49 0.21 0.05 0.21 -0.10 -0.03 0.02 + 13 14 15 + A A A + Frequencies -- 392.1247 447.9784 451.7014 + Red. masses -- 2.7157 2.0192 7.5543 + Frc consts -- 0.2460 0.2388 0.9081 + IR Inten -- 20.1808 0.0000 20.4872 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.00 -0.06 0.04 -0.06 0.02 -0.01 -0.12 0.07 + 2 6 0.00 0.01 0.03 -0.04 0.12 0.07 -0.23 0.28 -0.05 + 3 6 0.00 0.01 0.03 0.04 -0.12 -0.07 -0.23 0.28 -0.05 + 4 6 -0.01 0.00 -0.06 -0.04 0.06 -0.02 -0.01 -0.12 0.07 + 5 6 0.01 0.00 0.07 0.00 0.01 -0.07 -0.05 -0.01 -0.01 + 6 6 0.01 0.00 0.07 0.00 -0.01 0.07 -0.05 -0.01 -0.01 + 7 6 -0.01 -0.01 -0.09 0.02 -0.01 0.02 0.00 -0.05 0.01 + 8 6 -0.01 -0.01 -0.09 -0.02 0.01 -0.02 0.00 -0.05 0.01 + 9 1 -0.04 -0.05 -0.07 0.09 -0.24 0.01 0.13 -0.23 0.09 + 10 1 -0.04 -0.05 -0.07 -0.09 0.24 -0.01 0.13 -0.23 0.09 + 11 6 0.05 0.02 0.18 -0.10 0.00 -0.02 0.35 0.00 -0.06 + 12 6 -0.03 -0.02 -0.15 0.01 0.02 -0.05 -0.07 -0.09 0.02 + 13 1 0.09 0.06 0.53 0.16 0.10 0.56 -0.17 -0.10 0.07 + 14 6 0.05 0.02 0.18 0.10 0.00 0.02 0.35 0.00 -0.06 + 15 6 -0.03 -0.02 -0.15 -0.01 -0.02 0.05 -0.07 -0.09 0.02 + 16 1 0.09 0.06 0.53 -0.16 -0.10 -0.56 -0.17 -0.10 0.07 + 17 1 0.01 0.00 0.05 0.08 0.01 -0.13 0.19 0.00 0.00 + 18 1 -0.06 -0.03 -0.33 -0.03 0.01 -0.10 -0.12 0.14 0.09 + 19 1 -0.06 -0.03 -0.33 0.03 -0.01 0.10 -0.12 0.14 0.09 + 20 1 0.01 0.00 0.05 -0.08 -0.01 0.13 0.19 0.00 0.00 + 16 17 18 + A A A + Frequencies -- 467.5289 470.9609 508.9195 + Red. masses -- 1.3794 2.8810 2.8531 + Frc consts -- 0.1776 0.3765 0.4354 + IR Inten -- 140.0541 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.01 -0.06 0.04 0.05 -0.02 -0.07 0.03 -0.03 + 2 6 0.00 0.02 0.07 0.14 -0.05 0.07 -0.07 -0.06 -0.15 + 3 6 0.00 0.02 0.07 -0.14 0.05 -0.07 0.07 0.06 0.15 + 4 6 -0.01 -0.01 -0.06 -0.04 -0.05 0.02 0.07 -0.03 0.03 + 5 6 0.00 0.00 0.01 0.10 0.05 0.02 -0.07 -0.03 0.13 + 6 6 0.00 0.00 0.01 -0.10 -0.05 -0.02 0.07 0.03 -0.13 + 7 6 -0.01 0.00 -0.03 0.04 0.03 -0.05 -0.06 -0.03 -0.07 + 8 6 -0.01 0.00 -0.03 -0.04 -0.03 0.05 0.06 0.03 0.07 + 9 1 -0.08 -0.04 -0.09 -0.01 0.16 -0.02 -0.03 0.11 0.00 + 10 1 -0.08 -0.04 -0.09 0.01 -0.16 0.02 0.03 -0.11 0.00 + 11 6 0.03 0.01 0.07 0.16 0.00 -0.09 -0.07 -0.02 -0.08 + 12 6 0.00 0.00 0.03 -0.05 -0.04 -0.01 0.02 0.01 -0.02 + 13 1 -0.12 -0.07 -0.59 0.04 0.02 0.51 0.06 0.06 0.46 + 14 6 0.03 0.01 0.07 -0.16 0.00 0.09 0.07 0.02 0.08 + 15 6 0.00 0.00 0.03 0.05 0.04 0.01 -0.02 -0.01 0.02 + 16 1 -0.12 -0.07 -0.59 -0.04 -0.02 -0.51 -0.06 -0.06 -0.46 + 17 1 0.00 -0.01 -0.07 0.01 0.04 -0.06 -0.08 -0.03 0.16 + 18 1 -0.06 -0.03 -0.30 0.08 -0.12 -0.32 -0.17 0.01 -0.35 + 19 1 -0.06 -0.03 -0.30 -0.08 0.12 0.32 0.17 -0.01 0.35 + 20 1 0.00 -0.01 -0.07 -0.01 -0.04 0.06 0.08 0.03 -0.16 + 19 20 21 + A A A + Frequencies -- 524.6328 596.2552 597.3321 + Red. masses -- 3.5969 1.2354 1.2275 + Frc consts -- 0.5833 0.2588 0.2581 + IR Inten -- 14.4119 76.5771 0.0002 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.03 -0.15 0.01 0.01 0.00 -0.01 -0.01 0.00 + 2 6 0.03 0.06 0.26 0.01 -0.01 0.00 -0.02 0.00 -0.01 + 3 6 0.03 0.06 0.26 0.01 -0.01 0.00 0.02 0.00 0.01 + 4 6 0.00 -0.03 -0.15 0.01 0.01 0.00 0.01 0.01 0.00 + 5 6 -0.02 -0.01 -0.10 0.00 0.01 0.00 -0.01 -0.01 0.00 + 6 6 -0.02 -0.01 -0.10 0.00 0.01 0.00 0.01 0.01 0.00 + 7 6 0.01 0.01 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 + 8 6 0.01 0.01 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 + 9 1 -0.25 -0.06 -0.24 0.01 0.01 0.00 -0.01 -0.01 0.00 + 10 1 -0.25 -0.06 -0.24 0.01 0.01 0.00 0.01 0.01 0.00 + 11 6 0.00 -0.01 -0.09 0.03 0.00 -0.01 0.02 0.00 -0.01 + 12 6 -0.01 -0.01 -0.01 -0.09 -0.02 0.02 -0.09 -0.02 0.02 + 13 1 0.06 0.04 0.37 0.68 0.11 -0.14 0.68 0.11 -0.14 + 14 6 0.00 -0.01 -0.09 0.03 0.00 -0.01 -0.02 0.00 0.01 + 15 6 -0.01 -0.01 -0.01 -0.09 -0.02 0.02 0.09 0.02 -0.02 + 16 1 0.06 0.04 0.37 0.68 0.11 -0.14 -0.68 -0.11 0.14 + 17 1 -0.02 -0.03 -0.25 -0.01 0.01 0.00 0.00 -0.01 0.01 + 18 1 0.03 0.03 0.23 -0.01 0.00 0.01 0.00 0.01 0.00 + 19 1 0.03 0.03 0.23 -0.01 0.00 0.01 0.00 -0.01 0.00 + 20 1 -0.02 -0.03 -0.25 -0.01 0.01 0.00 0.00 0.01 -0.01 + 22 23 24 + A A A + Frequencies -- 663.2524 675.7022 738.6265 + Red. masses -- 1.4859 1.5044 6.0357 + Frc consts -- 0.3851 0.4047 1.9401 + IR Inten -- 31.7656 0.0000 172.6233 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.01 0.01 -0.01 0.02 0.01 0.08 0.08 -0.03 + 2 6 -0.01 0.00 -0.03 0.00 0.00 0.02 0.14 -0.13 -0.01 + 3 6 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.14 -0.13 -0.01 + 4 6 0.01 -0.01 0.01 0.01 -0.02 -0.01 0.08 0.08 -0.03 + 5 6 0.00 0.00 0.02 0.01 0.00 -0.01 -0.14 0.24 0.00 + 6 6 0.00 0.00 0.02 -0.01 0.00 0.01 -0.14 0.24 0.00 + 7 6 0.02 0.01 0.12 -0.02 -0.01 -0.13 -0.22 -0.02 0.04 + 8 6 0.02 0.01 0.12 0.02 0.01 0.13 -0.22 -0.02 0.04 + 9 1 -0.04 0.13 0.01 -0.01 -0.02 0.00 0.09 0.09 -0.03 + 10 1 -0.04 0.13 0.01 0.01 0.02 0.00 0.09 0.09 -0.03 + 11 6 -0.01 -0.01 -0.06 -0.01 -0.01 -0.06 0.17 -0.06 -0.03 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.01 + 13 1 0.03 0.02 0.13 0.02 0.01 0.14 -0.23 -0.17 0.06 + 14 6 -0.01 -0.01 -0.06 0.01 0.01 0.06 0.17 -0.06 -0.03 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.01 + 16 1 0.03 0.02 0.13 -0.02 -0.01 -0.14 -0.23 -0.17 0.06 + 17 1 -0.04 -0.03 -0.22 0.05 0.02 0.20 -0.23 0.23 -0.01 + 18 1 -0.11 -0.07 -0.61 0.12 0.07 0.63 -0.25 0.02 0.04 + 19 1 -0.11 -0.07 -0.61 -0.12 -0.07 -0.63 -0.25 0.02 0.05 + 20 1 -0.04 -0.03 -0.22 -0.05 -0.02 -0.20 -0.23 0.23 -0.01 + 25 26 27 + A A A + Frequencies -- 749.1188 792.6190 834.7064 + Red. masses -- 6.2201 1.3300 1.7059 + Frc consts -- 2.0566 0.4923 0.7003 + IR Inten -- 0.0000 20.2715 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.07 0.06 -0.06 -0.04 0.06 0.00 -0.08 0.14 0.00 + 2 6 0.17 -0.11 0.05 0.01 -0.01 0.02 0.02 -0.03 0.01 + 3 6 -0.17 0.11 -0.05 0.01 -0.01 0.02 -0.02 0.03 -0.01 + 4 6 -0.07 -0.06 0.06 -0.04 0.06 0.00 0.08 -0.14 0.00 + 5 6 -0.10 0.29 -0.02 -0.01 -0.01 -0.08 -0.01 -0.01 -0.07 + 6 6 0.10 -0.29 0.02 -0.01 -0.01 -0.08 0.01 0.01 0.07 + 7 6 -0.19 -0.01 0.02 0.01 0.01 0.05 0.01 0.01 0.03 + 8 6 0.19 0.01 -0.02 0.01 0.01 0.05 -0.01 -0.01 -0.03 + 9 1 0.09 0.18 -0.03 0.27 -0.51 0.01 0.25 -0.49 0.01 + 10 1 -0.09 -0.18 0.03 0.27 -0.51 0.01 -0.25 0.49 -0.01 + 11 6 -0.17 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 -0.02 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.19 0.17 -0.05 0.00 0.00 0.02 0.00 0.00 -0.01 + 14 6 0.17 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 0.02 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 -0.19 -0.17 0.05 0.00 0.00 0.02 0.00 0.00 0.01 + 17 1 -0.18 0.27 -0.05 0.06 0.04 0.34 0.06 0.05 0.38 + 18 1 -0.17 0.00 0.12 -0.03 -0.02 -0.18 -0.02 -0.01 -0.13 + 19 1 0.17 0.00 -0.12 -0.03 -0.02 -0.18 0.02 0.01 0.13 + 20 1 0.18 -0.27 0.05 0.06 0.04 0.34 -0.06 -0.05 -0.38 + 28 29 30 + A A A + Frequencies -- 905.5425 907.9077 917.0144 + Red. masses -- 4.6674 2.0252 1.8227 + Frc consts -- 2.2550 0.9836 0.9031 + IR Inten -- 7.4827 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.15 -0.06 0.04 0.08 -0.01 -0.05 -0.03 -0.07 0.05 + 2 6 -0.05 -0.04 0.01 0.03 0.02 0.03 -0.03 0.00 -0.01 + 3 6 -0.05 -0.04 0.01 -0.03 -0.02 -0.03 0.03 0.00 0.01 + 4 6 -0.15 -0.06 0.04 -0.08 0.01 0.05 0.03 0.07 -0.05 + 5 6 -0.02 0.20 0.01 0.02 -0.08 -0.06 -0.04 0.06 -0.07 + 6 6 -0.02 0.20 0.00 -0.02 0.08 0.06 0.04 -0.06 0.07 + 7 6 0.20 0.16 -0.06 -0.10 -0.07 0.04 0.09 0.07 -0.01 + 8 6 0.19 0.16 -0.06 0.10 0.07 -0.04 -0.09 -0.07 0.01 + 9 1 -0.14 -0.21 0.02 -0.03 0.34 -0.04 -0.28 0.24 0.01 + 10 1 -0.14 -0.21 0.02 0.03 -0.34 0.04 0.28 -0.24 -0.01 + 11 6 -0.02 -0.10 0.01 -0.02 -0.05 0.00 0.01 0.04 -0.01 + 12 6 0.03 -0.14 0.01 0.01 -0.06 0.01 -0.01 0.06 0.00 + 13 1 0.09 -0.15 0.00 0.05 -0.07 0.00 -0.04 0.06 0.00 + 14 6 -0.02 -0.10 0.01 0.02 0.05 0.00 -0.01 -0.04 0.01 + 15 6 0.03 -0.14 0.01 -0.01 0.06 -0.01 0.01 -0.06 0.00 + 16 1 0.09 -0.15 0.00 -0.05 0.07 0.00 0.04 -0.06 0.00 + 17 1 -0.27 0.18 -0.17 0.25 -0.02 0.48 -0.03 0.13 0.52 + 18 1 0.33 0.01 -0.03 -0.18 -0.02 -0.08 0.11 0.00 -0.15 + 19 1 0.33 0.01 -0.03 0.18 0.02 0.08 -0.11 0.00 0.15 + 20 1 -0.27 0.18 -0.17 -0.25 0.02 -0.48 0.03 -0.13 -0.52 + 31 32 33 + A A A + Frequencies -- 924.0614 997.6915 1073.0653 + Red. masses -- 1.2012 5.6155 2.4685 + Frc consts -- 0.6043 3.2933 1.6747 + IR Inten -- 26.1918 0.0000 99.0095 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.05 0.01 0.04 0.03 0.39 0.11 0.05 -0.04 + 2 6 0.00 0.00 0.01 0.01 -0.05 -0.11 -0.01 0.05 0.01 + 3 6 0.00 0.00 0.01 -0.01 0.05 0.11 -0.01 0.05 0.01 + 4 6 0.01 -0.05 0.01 -0.04 -0.03 -0.39 0.11 0.05 -0.04 + 5 6 -0.01 0.01 -0.07 0.15 0.07 -0.01 -0.09 -0.11 0.03 + 6 6 -0.01 0.01 -0.07 -0.15 -0.07 0.01 -0.09 -0.11 0.03 + 7 6 0.01 0.02 0.01 -0.10 -0.04 0.03 0.03 0.12 -0.02 + 8 6 0.01 0.02 0.01 0.10 0.04 -0.03 0.03 0.12 -0.02 + 9 1 -0.21 0.37 0.00 -0.17 -0.06 0.30 0.27 0.12 0.02 + 10 1 -0.21 0.37 0.00 0.17 0.06 -0.30 0.27 0.12 0.02 + 11 6 0.00 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.05 0.01 + 12 6 0.00 -0.01 0.00 0.01 -0.04 0.00 0.02 -0.08 0.01 + 13 1 0.01 -0.01 0.00 0.04 -0.04 0.00 0.04 -0.09 0.00 + 14 6 0.00 -0.01 0.01 0.03 0.02 -0.01 -0.03 -0.05 0.01 + 15 6 0.00 -0.01 0.00 -0.01 0.04 0.00 0.02 -0.08 0.01 + 16 1 0.01 -0.01 0.00 -0.04 0.04 0.00 0.04 -0.09 0.00 + 17 1 0.08 0.09 0.53 0.37 0.07 -0.06 -0.41 -0.12 0.09 + 18 1 0.00 -0.01 -0.10 -0.07 -0.11 -0.04 -0.14 0.35 -0.01 + 19 1 0.00 -0.01 -0.10 0.07 0.11 0.04 -0.14 0.35 -0.01 + 20 1 0.08 0.09 0.53 -0.37 -0.07 0.06 -0.41 -0.12 0.09 + 34 35 36 + A A A + Frequencies -- 1096.5836 1178.4132 1178.5241 + Red. masses -- 2.4177 1.6695 1.7089 + Frc consts -- 1.7129 1.3659 1.3984 + IR Inten -- 0.0000 17.8279 0.0010 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.11 0.06 0.06 0.03 0.01 -0.02 -0.07 -0.04 -0.07 + 2 6 -0.01 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.01 + 3 6 0.01 -0.03 0.00 -0.01 0.01 0.01 0.01 0.02 0.01 + 4 6 -0.11 -0.06 -0.06 0.03 0.01 -0.02 0.07 0.04 0.07 + 5 6 0.01 -0.09 0.01 -0.10 0.01 0.01 0.09 0.01 -0.01 + 6 6 -0.01 0.09 -0.01 -0.10 0.01 0.01 -0.09 -0.01 0.01 + 7 6 -0.03 0.15 -0.01 0.07 -0.10 0.00 -0.06 0.07 0.00 + 8 6 0.03 -0.15 0.01 0.07 -0.09 0.00 0.06 -0.08 0.00 + 9 1 0.28 0.13 0.12 0.15 0.08 0.03 -0.32 -0.17 -0.18 + 10 1 -0.28 -0.13 -0.12 0.15 0.08 0.03 0.32 0.18 0.18 + 11 6 0.03 0.05 -0.01 0.02 0.03 -0.01 0.01 0.02 0.00 + 12 6 -0.02 0.09 -0.01 -0.01 0.05 0.00 -0.01 0.04 0.00 + 13 1 -0.03 0.10 0.00 -0.02 0.06 0.00 -0.01 0.04 0.00 + 14 6 -0.03 -0.05 0.01 0.02 0.03 -0.01 -0.01 -0.02 0.00 + 15 6 0.02 -0.09 0.01 -0.01 0.05 0.00 0.01 -0.04 0.00 + 16 1 0.03 -0.10 0.00 -0.02 0.06 0.00 0.01 -0.04 0.00 + 17 1 -0.20 -0.10 0.05 -0.39 0.01 0.08 0.40 0.01 -0.09 + 18 1 -0.26 0.44 -0.01 0.32 -0.42 -0.01 -0.22 0.29 0.01 + 19 1 0.26 -0.44 0.01 0.32 -0.41 -0.01 0.23 -0.29 -0.01 + 20 1 0.20 0.10 -0.05 -0.39 0.01 0.08 -0.40 -0.01 0.09 + 37 38 39 + A A A + Frequencies -- 1290.9681 1343.8614 1391.6130 + Red. masses -- 1.2051 1.2790 2.2199 + Frc consts -- 1.1834 1.3609 2.5329 + IR Inten -- 446.5958 0.0000 9.7356 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.06 -0.03 -0.05 -0.04 -0.02 0.01 -0.04 -0.03 0.00 + 2 6 -0.01 -0.02 0.04 0.00 -0.03 0.02 -0.01 0.03 0.00 + 3 6 -0.01 -0.02 0.04 0.00 0.03 -0.02 -0.01 0.03 0.00 + 4 6 -0.06 -0.03 -0.05 0.04 0.02 -0.01 -0.04 -0.03 0.00 + 5 6 0.01 0.02 0.00 -0.07 0.02 0.01 0.17 -0.03 -0.03 + 6 6 0.01 0.02 0.00 0.07 -0.02 -0.01 0.17 -0.03 -0.03 + 7 6 0.00 0.01 0.00 0.05 -0.02 -0.01 -0.12 0.07 0.01 + 8 6 0.00 0.01 0.00 -0.05 0.02 0.01 -0.12 0.07 0.01 + 9 1 0.55 0.31 0.22 0.35 0.21 0.19 0.09 0.04 0.06 + 10 1 0.55 0.31 0.22 -0.35 -0.21 -0.19 0.09 0.04 0.06 + 11 6 0.00 0.00 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 + 14 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 16 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 + 17 1 0.21 0.02 -0.05 0.48 0.04 -0.10 -0.56 -0.05 0.10 + 18 1 0.00 0.01 0.00 -0.10 0.18 0.00 0.15 -0.29 0.01 + 19 1 0.00 0.01 0.00 0.10 -0.18 0.00 0.15 -0.29 0.01 + 20 1 0.21 0.02 -0.05 -0.48 -0.04 0.10 -0.56 -0.05 0.10 + 40 41 42 + A A A + Frequencies -- 1402.4379 1435.8551 1460.7596 + Red. masses -- 1.7046 1.6068 1.9508 + Frc consts -- 1.9754 1.9518 2.4526 + IR Inten -- 0.0000 26.6584 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 -0.02 -0.02 -0.04 -0.02 0.00 -0.12 -0.07 -0.01 + 2 6 -0.05 -0.02 0.02 0.02 0.01 0.00 -0.01 0.01 0.01 + 3 6 0.05 0.02 -0.02 0.02 0.01 0.00 0.01 -0.01 -0.01 + 4 6 0.04 0.02 0.02 -0.04 -0.02 0.00 0.12 0.07 0.01 + 5 6 0.05 -0.03 0.00 0.06 0.05 -0.02 0.13 0.04 -0.03 + 6 6 -0.05 0.03 0.00 0.06 0.05 -0.02 -0.13 -0.04 0.03 + 7 6 -0.08 0.12 0.00 0.05 -0.12 0.00 -0.01 -0.06 0.01 + 8 6 0.08 -0.12 0.00 0.05 -0.12 0.00 0.01 0.06 -0.01 + 9 1 0.30 0.16 0.12 0.04 0.02 0.04 0.32 0.17 0.19 + 10 1 -0.30 -0.16 -0.12 0.04 0.02 0.04 -0.32 -0.17 -0.19 + 11 6 -0.03 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 + 12 6 0.00 0.03 0.00 -0.01 0.03 0.00 0.00 -0.02 0.00 + 13 1 0.01 0.03 0.00 0.00 0.04 0.00 0.01 -0.02 0.00 + 14 6 0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 + 15 6 0.00 -0.03 0.00 -0.01 0.03 0.00 0.00 0.02 0.00 + 16 1 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.01 0.02 0.00 + 17 1 0.12 -0.03 -0.02 -0.39 0.05 0.07 -0.44 0.03 0.07 + 18 1 0.35 -0.45 -0.01 -0.36 0.42 0.02 -0.22 0.21 0.02 + 19 1 -0.35 0.45 0.01 -0.36 0.42 0.02 0.22 -0.21 -0.02 + 20 1 -0.12 0.03 0.02 -0.39 0.05 0.07 0.44 -0.03 -0.07 + 43 44 45 + A A A + Frequencies -- 1796.8059 1949.1198 2116.7024 + Red. masses -- 9.8136 10.6049 6.5787 + Frc consts -- 18.6673 23.7375 17.3664 + IR Inten -- 0.0000 941.7456 0.0001 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.23 0.12 -0.08 -0.27 -0.14 0.04 0.01 0.00 0.00 + 2 6 -0.45 -0.25 0.10 0.46 0.26 -0.10 -0.03 -0.02 0.01 + 3 6 0.45 0.25 -0.10 0.46 0.26 -0.10 0.03 0.02 -0.01 + 4 6 -0.23 -0.12 0.08 -0.27 -0.14 0.04 -0.01 0.00 0.00 + 5 6 0.13 0.14 -0.04 -0.17 -0.12 0.05 0.03 0.01 -0.01 + 6 6 -0.13 -0.14 0.04 -0.17 -0.12 0.05 -0.03 -0.01 0.01 + 7 6 0.07 -0.07 0.00 -0.02 0.02 0.00 0.01 -0.07 0.01 + 8 6 -0.07 0.07 0.00 -0.02 0.02 0.00 -0.01 0.07 -0.01 + 9 1 0.07 0.03 -0.21 -0.08 -0.04 0.16 0.01 0.00 0.00 + 10 1 -0.07 -0.03 0.21 -0.08 -0.04 0.16 -0.01 0.00 0.00 + 11 6 0.00 0.04 0.00 -0.01 0.06 0.00 0.08 -0.40 0.03 + 12 6 0.01 -0.05 0.00 0.01 -0.05 0.00 -0.06 0.28 -0.02 + 13 1 0.01 -0.07 0.01 0.02 -0.08 0.01 -0.09 0.48 -0.04 + 14 6 0.00 -0.04 0.00 -0.01 0.06 0.00 -0.08 0.40 -0.03 + 15 6 -0.01 0.05 0.00 0.01 -0.05 0.00 0.06 -0.28 0.02 + 16 1 -0.01 0.07 -0.01 0.02 -0.08 0.01 0.09 -0.48 0.04 + 17 1 -0.01 0.15 -0.03 0.00 -0.13 0.02 -0.02 0.00 0.00 + 18 1 -0.07 0.13 -0.02 0.04 -0.06 0.00 -0.02 -0.04 0.01 + 19 1 0.07 -0.13 0.02 0.04 -0.06 0.00 0.02 0.04 -0.01 + 20 1 0.01 -0.15 0.03 0.00 -0.13 0.02 0.02 0.00 0.00 + 46 47 48 + A A A + Frequencies -- 2118.0849 3157.9801 3158.2000 + Red. masses -- 6.5912 1.0862 1.0867 + Frc consts -- 17.4221 6.3825 6.3861 + IR Inten -- 24.3205 0.0078 17.5147 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.04 0.01 -0.01 0.00 -0.06 0.01 0.00 0.06 -0.01 + 6 6 0.04 0.01 -0.01 0.00 0.06 -0.01 0.00 0.06 -0.01 + 7 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 + 8 6 0.01 -0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 + 9 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 + 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 + 11 6 -0.08 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 0.06 -0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.09 -0.48 0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 14 6 -0.08 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 0.05 -0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 0.09 -0.48 0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 17 1 -0.02 0.00 0.00 -0.03 0.68 -0.08 0.03 -0.71 0.08 + 18 1 -0.02 -0.04 0.01 -0.07 -0.06 0.02 0.08 0.06 -0.02 + 19 1 -0.02 -0.04 0.01 0.08 0.06 -0.02 0.07 0.06 -0.02 + 20 1 -0.02 0.00 0.00 0.03 -0.71 0.08 0.03 -0.68 0.08 + 49 50 51 + A A A + Frequencies -- 3196.3013 3203.5250 3205.8945 + Red. masses -- 1.0907 1.0887 1.0884 + Frc consts -- 6.5651 6.5831 6.5905 + IR Inten -- 0.0000 4.5209 0.0008 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.01 -0.06 0.02 0.01 -0.06 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 -0.02 -0.01 0.06 0.02 0.01 -0.05 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 + 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.01 + 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.04 -0.01 + 9 1 -0.23 -0.11 0.66 -0.22 -0.10 0.65 0.00 0.00 0.01 + 10 1 0.23 0.11 -0.66 -0.22 -0.10 0.65 0.00 0.00 -0.01 + 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.10 -0.01 + 18 1 -0.01 -0.01 0.00 0.09 0.07 -0.02 0.54 0.42 -0.14 + 19 1 0.01 0.01 0.00 0.09 0.07 -0.02 -0.54 -0.42 0.15 + 20 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 -0.10 0.01 + 52 53 54 + A A A + Frequencies -- 3206.0465 3503.6073 3504.0269 + Red. masses -- 1.0887 1.1437 1.1440 + Frc consts -- 6.5929 8.2718 8.2760 + IR Inten -- 47.9523 0.0008 103.2820 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 -0.05 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 8 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 9 1 0.04 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 + 10 1 0.04 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 + 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 + 12 6 0.00 0.00 0.00 0.01 -0.08 0.01 0.01 -0.07 0.01 + 13 1 0.00 0.00 0.00 -0.13 0.69 -0.06 -0.13 0.69 -0.06 + 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 + 15 6 0.00 0.00 0.00 -0.01 0.07 -0.01 0.01 -0.08 0.01 + 16 1 0.00 0.00 0.00 0.13 -0.69 0.06 -0.13 0.69 -0.06 + 17 1 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 18 1 0.53 0.42 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 + 19 1 0.53 0.41 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 + 20 1 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 6 and mass 12.00000 + Atom 15 has atomic number 6 and mass 12.00000 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 1 and mass 1.00783 + Atom 18 has atomic number 1 and mass 1.00783 + Atom 19 has atomic number 1 and mass 1.00783 + Atom 20 has atomic number 1 and mass 1.00783 + Molecular mass: 152.06260 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 760.283825940.435226591.56941 + X 1.00000 0.00241 -0.00164 + Y -0.00243 0.99992 -0.01256 + Z 0.00161 0.01256 0.99992 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.11392 0.01458 0.01314 + Rotational constants (GHZ): 2.37377 0.30381 0.27380 + Zero-point vibrational energy 374786.8 (Joules/Mol) + 89.57620 (Kcal/Mol) + Warning -- explicit consideration of 21 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 44.85 52.86 76.29 107.26 165.60 + (Kelvin) 175.82 244.77 353.96 372.64 424.00 + 485.08 557.73 564.18 644.54 649.90 + 672.67 677.61 732.22 754.83 857.88 + 859.43 954.27 972.18 1062.72 1077.81 + 1140.40 1200.95 1302.87 1306.28 1319.38 + 1329.52 1435.45 1543.90 1577.74 1695.47 + 1695.63 1857.41 1933.51 2002.22 2017.79 + 2065.87 2101.70 2585.20 2804.35 3045.46 + 3047.45 4543.62 4543.94 4598.76 4609.15 + 4612.56 4612.78 5040.90 5041.51 + + Zero-point correction= 0.142749 (Hartree/Particle) + Thermal correction to Energy= 0.156095 + Thermal correction to Enthalpy= 0.157039 + Thermal correction to Gibbs Free Energy= 0.101347 + Sum of electronic and zero-point Energies= -461.102950 + Sum of electronic and thermal Energies= -461.089604 + Sum of electronic and thermal Enthalpies= -461.088659 + Sum of electronic and thermal Free Energies= -461.144352 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 97.951 47.857 117.214 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 40.967 + Rotational 0.889 2.981 31.765 + Vibrational 96.174 41.895 44.481 + Vibration 1 0.594 1.983 5.753 + Vibration 2 0.594 1.982 5.428 + Vibration 3 0.596 1.976 4.701 + Vibration 4 0.599 1.966 4.029 + Vibration 5 0.608 1.937 3.181 + Vibration 6 0.610 1.931 3.065 + Vibration 7 0.625 1.879 2.434 + Vibration 8 0.660 1.769 1.759 + Vibration 9 0.668 1.748 1.669 + Vibration 10 0.689 1.684 1.447 + Vibration 11 0.718 1.601 1.226 + Vibration 12 0.756 1.497 1.009 + Vibration 13 0.760 1.487 0.992 + Vibration 14 0.807 1.365 0.802 + Vibration 15 0.810 1.357 0.791 + Vibration 16 0.825 1.322 0.745 + Vibration 17 0.828 1.314 0.735 + Vibration 18 0.864 1.230 0.636 + Vibration 19 0.880 1.195 0.599 + Vibration 20 0.954 1.040 0.456 + Vibration 21 0.955 1.037 0.454 + Q Log10(Q) Ln(Q) + Total Bot 0.241893D-46 -46.616377 -107.338176 + Total V=0 0.110498D+20 19.043355 43.848945 + Vib (Bot) 0.168033D-60 -60.774604 -139.938698 + Vib (Bot) 1 0.664098D+01 0.822232 1.893259 + Vib (Bot) 2 0.563306D+01 0.750745 1.728653 + Vib (Bot) 3 0.389738D+01 0.590772 1.360303 + Vib (Bot) 4 0.276468D+01 0.441646 1.016926 + Vib (Bot) 5 0.177749D+01 0.249806 0.575200 + Vib (Bot) 6 0.167147D+01 0.223099 0.513705 + Vib (Bot) 7 0.118456D+01 0.073557 0.169371 + Vib (Bot) 8 0.794814D+00 -0.099735 -0.229648 + Vib (Bot) 9 0.750305D+00 -0.124762 -0.287276 + Vib (Bot) 10 0.647249D+00 -0.188929 -0.435025 + Vib (Bot) 11 0.551743D+00 -0.258263 -0.594672 + Vib (Bot) 12 0.463911D+00 -0.333565 -0.768063 + Vib (Bot) 13 0.457145D+00 -0.339946 -0.782756 + Vib (Bot) 14 0.383430D+00 -0.416314 -0.958598 + Vib (Bot) 15 0.379123D+00 -0.421220 -0.969895 + Vib (Bot) 16 0.361528D+00 -0.441858 -1.017415 + Vib (Bot) 17 0.357859D+00 -0.446288 -1.027616 + Vib (Bot) 18 0.320380D+00 -0.494335 -1.138248 + Vib (Bot) 19 0.306361D+00 -0.513766 -1.182990 + Vib (Bot) 20 0.251393D+00 -0.599646 -1.380737 + Vib (Bot) 21 0.250664D+00 -0.600909 -1.383644 + Vib (V=0) 0.767588D+05 4.885128 11.248424 + Vib (V=0) 1 0.715977D+01 0.854899 1.968478 + Vib (V=0) 2 0.615521D+01 0.789243 1.817299 + Vib (V=0) 3 0.442932D+01 0.646337 1.488245 + Vib (V=0) 4 0.330953D+01 0.519767 1.196807 + Vib (V=0) 5 0.234647D+01 0.370415 0.852912 + Vib (V=0) 6 0.224465D+01 0.351149 0.808552 + Vib (V=0) 7 0.178576D+01 0.251823 0.579844 + Vib (V=0) 8 0.143900D+01 0.158062 0.363951 + Vib (V=0) 9 0.140164D+01 0.146637 0.337644 + Vib (V=0) 10 0.131788D+01 0.119877 0.276026 + Vib (V=0) 11 0.124459D+01 0.095028 0.218810 + Vib (V=0) 12 0.118207D+01 0.072642 0.167263 + Vib (V=0) 13 0.117748D+01 0.070954 0.163378 + Vib (V=0) 14 0.113009D+01 0.053115 0.122301 + Vib (V=0) 15 0.112748D+01 0.052110 0.119987 + Vib (V=0) 16 0.111701D+01 0.048057 0.110656 + Vib (V=0) 17 0.111487D+01 0.047224 0.108736 + Vib (V=0) 18 0.109384D+01 0.038953 0.089692 + Vib (V=0) 19 0.108639D+01 0.035987 0.082863 + Vib (V=0) 20 0.105964D+01 0.025159 0.057931 + Vib (V=0) 21 0.105931D+01 0.025025 0.057622 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.737036D+08 7.867489 18.115562 + Rotational 0.195316D+07 6.290738 14.484959 + + xxx + IR Spectrum + + 33 333333 22 1 1 1111 1 1 11 11 + 55 222111 11 9 7 4443 3 2 11 00 99999 8 777665555444433 3 222111 + 00 000955 11 4 9 6309 4 9 77 97 92100 3 943769920765498 3 9547217533 + 44 664688 87 9 7 1622 4 1 98 73 84786 5 399637659182828 7 5960255371 + + X X X X X X X X X X X X X X X X XX XX X XX X X X + X X X X X X X + X X X X + X X X + X X + X X + X X + X X + X X + X + X + X + X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000007416 0.000003160 0.000002149 + 2 6 -0.000003106 -0.000003574 -0.000000636 + 3 6 0.000004657 0.000002978 0.000002450 + 4 6 -0.000009364 -0.000002876 -0.000002751 + 5 6 0.000003416 0.000001565 0.000002290 + 6 6 -0.000003122 -0.000000260 -0.000002725 + 7 6 -0.000001376 0.000000086 -0.000001281 + 8 6 0.000001985 -0.000000636 0.000002671 + 9 1 -0.000002132 0.000001408 -0.000000234 + 10 1 0.000002320 -0.000001226 -0.000000016 + 11 6 -0.000000732 0.000001969 -0.000000858 + 12 6 0.000000881 -0.000003545 0.000000612 + 13 1 -0.000000239 0.000000345 -0.000000324 + 14 6 0.000000441 0.000000152 0.000000399 + 15 6 -0.000000410 0.000001574 -0.000000254 + 16 1 0.000000085 -0.000000145 0.000000212 + 17 1 -0.000000165 -0.000000459 -0.000000019 + 18 1 -0.000000759 -0.000000185 -0.000000022 + 19 1 0.000000607 0.000000120 -0.000000051 + 20 1 -0.000000403 -0.000000450 -0.000001613 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000009364 RMS 0.000002324 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Tue Feb 24 18:29:18 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- 0.00019 0.00027 0.00066 0.00091 0.00201 + Eigenvalues --- 0.00267 0.00372 0.00859 0.01096 0.01338 + Eigenvalues --- 0.01357 0.01525 0.01552 0.03209 0.03329 + Eigenvalues --- 0.03566 0.03707 0.04530 0.04681 0.04939 + Eigenvalues --- 0.05225 0.06977 0.07660 0.08379 0.09476 + Eigenvalues --- 0.09836 0.10401 0.11422 0.12469 0.13818 + Eigenvalues --- 0.14865 0.16042 0.16108 0.18161 0.18749 + Eigenvalues --- 0.19672 0.21776 0.29734 0.41425 0.43723 + Eigenvalues --- 0.55949 0.67294 0.71527 0.78079 0.82223 + Eigenvalues --- 0.83722 0.92366 0.93892 0.97554 0.99753 + Eigenvalues --- 1.54632 1.76891 2.38985 2.39364 + Angle between quadratic step and forces= 84.70 degrees. + Linear search not attempted -- first point. + TrRot= 0.000001 -0.000001 0.000005 0.000000 -0.000001 0.000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -0.83228 0.00001 0.00000 -0.00003 -0.00002 -0.83230 + Y1 -0.47228 0.00000 0.00000 0.00017 0.00017 -0.47211 + Z1 -1.01738 0.00000 0.00000 -0.00012 -0.00012 -1.01750 + X2 -3.00236 0.00000 0.00000 0.00004 0.00004 -3.00232 + Y2 -1.62223 0.00000 0.00000 0.00003 0.00003 -1.62220 + Z2 -0.59760 0.00000 0.00000 -0.00013 -0.00013 -0.59773 + X3 3.00233 0.00000 0.00000 0.00000 0.00000 3.00232 + Y3 1.62211 0.00000 0.00000 0.00009 0.00009 1.62219 + Z3 0.59785 0.00000 0.00000 -0.00011 -0.00011 0.59774 + X4 0.83234 -0.00001 0.00000 -0.00003 -0.00003 0.83231 + Y4 0.47199 0.00000 0.00000 0.00012 0.00012 0.47210 + Z4 1.01763 0.00000 0.00000 -0.00012 -0.00012 1.01751 + X5 -5.14268 0.00000 0.00000 0.00008 0.00008 -5.14260 + Y5 -2.83308 0.00000 0.00000 -0.00003 -0.00003 -2.83311 + Z5 -0.00684 0.00000 0.00000 -0.00014 -0.00014 -0.00698 + X6 5.14259 0.00000 0.00000 0.00001 0.00001 5.14261 + Y6 2.83310 0.00000 0.00000 0.00000 0.00000 2.83311 + Z6 0.00720 0.00000 0.00000 -0.00021 -0.00021 0.00700 + X7 -7.56001 0.00000 0.00000 0.00006 0.00006 -7.55995 + Y7 -1.70511 0.00000 0.00000 -0.00008 -0.00008 -1.70519 + Z7 0.29392 0.00000 0.00000 -0.00006 -0.00006 0.29386 + X8 7.55994 0.00000 0.00000 0.00001 0.00001 7.55996 + Y8 1.70526 0.00000 0.00000 -0.00007 -0.00007 1.70519 + Z8 -0.29382 0.00000 0.00000 -0.00003 -0.00002 -0.29384 + X9 -0.18796 0.00000 0.00000 -0.00015 -0.00015 -0.18811 + Y9 -0.16620 0.00000 0.00000 0.00037 0.00037 -0.16583 + Z9 -2.94343 0.00000 0.00000 -0.00013 -0.00013 -2.94356 + X10 0.18810 0.00000 0.00000 0.00001 0.00001 0.18811 + Y10 0.16575 0.00000 0.00000 0.00008 0.00008 0.16583 + Z10 2.94368 0.00000 0.00000 -0.00012 -0.00011 2.94357 + X11 8.02535 0.00000 0.00000 -0.00005 -0.00005 8.02531 + Y11 -0.88836 0.00000 0.00000 -0.00007 -0.00007 -0.88843 + Z11 -0.07667 0.00000 0.00000 0.00017 0.00018 -0.07649 + X12 8.47343 0.00000 0.00000 -0.00009 -0.00008 8.47335 + Y12 -3.14550 0.00000 0.00000 -0.00006 -0.00006 -3.14556 + Z12 0.11152 0.00000 0.00000 0.00036 0.00038 0.11190 + X13 8.83632 0.00000 0.00000 -0.00014 -0.00014 8.83618 + Y13 -5.11980 0.00000 0.00000 -0.00006 -0.00006 -5.11986 + Z13 0.27212 0.00000 0.00000 0.00047 0.00048 0.27260 + X14 -8.02533 0.00000 0.00000 0.00003 0.00003 -8.02530 + Y14 0.88849 0.00000 0.00000 -0.00006 -0.00006 0.88843 + Z14 0.07636 0.00000 0.00000 0.00015 0.00015 0.07651 + X15 -8.47333 0.00000 0.00000 -0.00001 -0.00001 -8.47334 + Y15 3.14561 0.00000 0.00000 -0.00005 -0.00006 3.14556 + Z15 -0.11220 0.00000 0.00000 0.00032 0.00032 -0.11188 + X16 -8.83614 0.00000 0.00000 -0.00004 -0.00004 -8.83618 + Y16 5.11990 0.00000 0.00000 -0.00004 -0.00005 5.11986 + Z16 -0.27309 0.00000 0.00000 0.00051 0.00051 -0.27258 + X17 -5.05810 0.00000 0.00000 0.00010 0.00010 -5.05800 + Y17 -4.87913 0.00000 0.00000 -0.00005 -0.00005 -4.87917 + Z17 0.22358 0.00000 0.00000 -0.00028 -0.00028 0.22330 + X18 -9.14395 0.00000 0.00000 0.00007 0.00007 -9.14388 + Y18 -2.94029 0.00000 0.00000 -0.00012 -0.00012 -2.94041 + Z18 0.71876 0.00000 0.00000 -0.00013 -0.00013 0.71863 + X19 9.14383 0.00000 0.00000 0.00005 0.00005 9.14388 + Y19 2.94055 0.00000 0.00000 -0.00014 -0.00014 2.94041 + Z19 -0.71853 0.00000 0.00000 -0.00010 -0.00009 -0.71862 + X20 5.05794 0.00000 0.00000 0.00006 0.00006 5.05800 + 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BRONOWSKI + Job cpu time: 0 days 3 hours 32 minutes 18.3 seconds. + File lengths (MBytes): RWF= 9465 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Tue Feb 24 18:29:19 2015. diff --git a/gaussian/h-h-endiin-xxx-1b2-f-01-a-631s.log b/gaussian/h-h-endiin-xxx-1b2-f-01-a-631s.log new file mode 100644 index 0000000..214fa4c --- /dev/null +++ b/gaussian/h-h-endiin-xxx-1b2-f-01-a-631s.log @@ -0,0 +1,1382 @@ + Entering Gaussian System, Link 0=g09 + Input=h-h-endiin-xxx-1b2-f01a-631s.gjf + Output=h-h-endiin-xxx-1b2-f01a-631s.log + Initial command: + /opt/g09/l1.exe /scratch/g09/Gau-5842.inp -scrdir=/scratch/g09/ + Entering Link 1 = /opt/g09/l1.exe PID= 5844. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 24-Feb-2015 + ****************************************** + %chk=h-h-endiin-xxx-1b2-f01a + %mem=5000MB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ---------------------------------------------------------------------- + #p Freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=1.0 + 00 + ---------------------------------------------------------------------- + 1/10=4,30=1,38=1,111=298150,112=1000,113=1000000/1,3; + 2/12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3; + 4//1; + 5/5=2,38=5,98=1/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Tue Feb 24 15:44:09 2015, MaxMem= 655360000 cpu: 0.4 + (Enter /opt/g09/l101.exe) + --- + xxx + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.67702 1.09658 0.00003 + H 1.19207 2.05343 0.00006 + C -0.67704 1.09657 -0.00004 + H -1.19212 2.0534 -0.00005 + C -1.48456 -0.07181 -0.00005 + C 1.48458 -0.07179 0.00007 + C -2.20996 -1.04746 0.00003 + H -2.82517 -1.91734 0.00006 + C 2.20997 -1.04745 -0.00005 + H 2.82519 -1.91733 -0.00004 + + NAtoms= 10 NQM= 10 NQMF= 0 NMic= 0 NMicF= 0 NTot= 10. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 1 12 1 12 12 12 1 12 1 + AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 + NucSpn= 0 1 0 1 0 0 0 1 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 + Leave Link 101 at Tue Feb 24 15:44:09 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Feb 24 15:44:09 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.677016 1.096583 0.000025 + 2 1 0 1.192065 2.053430 0.000056 + 3 6 0 -0.677040 1.096569 -0.000035 + 4 1 0 -1.192120 2.053399 -0.000049 + 5 6 0 -1.484562 -0.071805 -0.000047 + 6 6 0 1.484578 -0.071792 0.000068 + 7 6 0 -2.209958 -1.047463 0.000034 + 8 1 0 -2.825174 -1.917342 0.000060 + 9 6 0 2.209971 -1.047452 -0.000049 + 10 1 0 2.825192 -1.917328 -0.000041 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.086661 0.000000 + 3 C 1.354056 2.099794 0.000000 + 4 H 2.099801 2.384185 1.086661 0.000000 + 5 C 2.457143 3.417741 1.420278 2.145231 0.000000 + 6 C 1.420302 2.145258 2.457165 3.417770 2.969140 + 7 C 3.596047 4.603183 2.635661 3.263639 1.215775 + 8 H 4.620506 5.648472 3.701100 4.293443 2.281063 + 9 C 2.635685 3.263679 3.596062 4.603205 3.821186 + 10 H 3.701124 4.293486 4.620520 5.648493 4.688276 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 3.821195 0.000000 + 8 H 4.688285 1.065448 0.000000 + 9 C 1.215774 4.419929 5.109735 0.000000 + 10 H 2.281063 5.109736 5.650366 1.065449 0.000000 + Stoichiometry C6H4 + Framework group C1[X(C6H4)] + Deg. of freedom 24 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.677016 1.096583 0.000025 + 2 1 0 1.192065 2.053430 0.000056 + 3 6 0 -0.677040 1.096569 -0.000035 + 4 1 0 -1.192120 2.053399 -0.000049 + 5 6 0 -1.484562 -0.071805 -0.000047 + 6 6 0 1.484578 -0.071792 0.000068 + 7 6 0 -2.209958 -1.047463 0.000034 + 8 1 0 -2.825174 -1.917342 0.000060 + 9 6 0 2.209971 -1.047452 -0.000049 + 10 1 0 2.825192 -1.917328 -0.000041 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.0957117 2.5261014 1.8629012 + Leave Link 202 at Tue Feb 24 15:44:09 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l301.exe) + Standard basis: 6-31G(d) (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 98 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions + 20 alpha electrons 20 beta electrons + nuclear repulsion energy 165.6798172516 Hartrees. + IExCor= 419 DFT=T Ex+Corr=B2PLYPD ExCW=0 ScaHFX= 0.530000 + ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0026057965 Hartrees. + Nuclear repulsion after empirical dispersion term = 165.6772114551 Hartrees. + Leave Link 301 at Tue Feb 24 15:44:09 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 98 RedAO= T NBF= 98 + NBsUse= 98 1.00D-06 NBFU= 98 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 620 NPtTot= 78612 NUsed= 83095 NTot= 83127 + NSgBfM= 97 97 97 98 98 NAtAll= 10 10. + Leave Link 302 at Tue Feb 24 15:44:10 2015, MaxMem= 655360000 cpu: 2.2 + (Enter /opt/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Feb 24 15:44:10 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l401.exe) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -230.972651042334 + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Tue Feb 24 15:44:11 2015, MaxMem= 655360000 cpu: 4.2 + (Enter /opt/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 82992 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=12817686. + IEnd= 131472 IEndB= 131472 NGot= 655360000 MDV= 643486317 + LenX= 643486317 LenY= 643476272 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -230.184414912678 + DIIS: error= 5.04D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -230.184414912678 IErMin= 1 ErrMin= 5.04D-02 + ErrMax= 5.04D-02 EMaxC= 1.00D-01 BMatC= 1.76D-01 BMatP= 1.76D-01 + IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.264 Goal= None Shift= 0.000 + GapD= 0.264 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.20D-02 MaxDP=1.70D-01 OVMax= 1.32D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -230.287355440810 Delta-E= -0.102940528132 Rises=F Damp=T + DIIS: error= 1.42D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -230.287355440810 IErMin= 2 ErrMin= 1.42D-02 + ErrMax= 1.42D-02 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 1.76D-01 + IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01 + Coeff-Com: -0.359D+00 0.136D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.308D+00 0.131D+01 + Gap= 0.269 Goal= None Shift= 0.000 + RMSDP=4.68D-03 MaxDP=9.45D-02 DE=-1.03D-01 OVMax= 4.70D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -230.372166422298 Delta-E= -0.084810981488 Rises=F Damp=F + DIIS: error= 2.05D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -230.372166422298 IErMin= 3 ErrMin= 2.05D-03 + ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 3.56D-04 BMatP= 1.94D-02 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 + Coeff-Com: -0.390D-01 0.957D-01 0.943D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.382D-01 0.937D-01 0.944D+00 + Gap= 0.267 Goal= None Shift= 0.000 + RMSDP=4.28D-04 MaxDP=4.96D-03 DE=-8.48D-02 OVMax= 8.91D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -230.372248797611 Delta-E= -0.000082375313 Rises=F Damp=F + DIIS: error= 1.91D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -230.372248797611 IErMin= 4 ErrMin= 1.91D-03 + ErrMax= 1.91D-03 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 3.56D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 + Coeff-Com: -0.903D-02 0.737D-02 0.500D+00 0.502D+00 + Coeff-En: 0.000D+00 0.000D+00 0.433D+00 0.567D+00 + Coeff: -0.886D-02 0.723D-02 0.498D+00 0.503D+00 + Gap= 0.267 Goal= None Shift= 0.000 + RMSDP=2.05D-04 MaxDP=3.10D-03 DE=-8.24D-05 OVMax= 5.56D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -230.372530526125 Delta-E= -0.000281728514 Rises=F Damp=F + DIIS: error= 6.30D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -230.372530526125 IErMin= 5 ErrMin= 6.30D-04 + ErrMax= 6.30D-04 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 3.20D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.30D-03 + Coeff-Com: -0.101D-02-0.519D-02 0.186D+00 0.262D+00 0.558D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.999D-03-0.516D-02 0.185D+00 0.260D+00 0.561D+00 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=5.20D-05 MaxDP=7.13D-04 DE=-2.82D-04 OVMax= 2.28D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -230.372553334053 Delta-E= -0.000022807928 Rises=F Damp=F + DIIS: error= 1.25D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -230.372553334053 IErMin= 6 ErrMin= 1.25D-04 + ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 2.15D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 + Coeff-Com: 0.724D-03-0.269D-02 0.482D-02 0.228D-01 0.204D+00 0.770D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.723D-03-0.268D-02 0.481D-02 0.228D-01 0.204D+00 0.770D+00 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=1.77D-05 MaxDP=2.48D-04 DE=-2.28D-05 OVMax= 5.71D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -230.372554826051 Delta-E= -0.000001491998 Rises=F Damp=F + DIIS: error= 2.93D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -230.372554826051 IErMin= 7 ErrMin= 2.93D-05 + ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 1.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-03 0.920D-04-0.165D-01-0.218D-01-0.216D-01 0.961D-01 + Coeff-Com: 0.964D+00 + Coeff: 0.179D-03 0.920D-04-0.165D-01-0.218D-01-0.216D-01 0.961D-01 + Coeff: 0.964D+00 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=4.52D-05 DE=-1.49D-06 OVMax= 1.84D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -230.372555494166 Delta-E= -0.000000668116 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -230.372555494166 IErMin= 1 ErrMin= 5.24D-06 + ErrMax= 5.24D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=4.52D-05 DE=-6.68D-07 OVMax= 4.22D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -230.372555497329 Delta-E= -0.000000003162 Rises=F Damp=F + DIIS: error= 2.22D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -230.372555497329 IErMin= 2 ErrMin= 2.22D-06 + ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 3.33D-10 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D+00 0.800D+00 + Coeff: 0.200D+00 0.800D+00 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=4.14D-07 MaxDP=4.61D-06 DE=-3.16D-09 OVMax= 1.36D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -230.372555497514 Delta-E= -0.000000000185 Rises=F Damp=F + DIIS: error= 2.48D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -230.372555497514 IErMin= 2 ErrMin= 2.22D-06 + ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 3.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.976D-01 0.528D+00 0.570D+00 + Coeff: -0.976D-01 0.528D+00 0.570D+00 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=1.79D-07 MaxDP=3.15D-06 DE=-1.85D-10 OVMax= 1.13D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -230.372555497886 Delta-E= -0.000000000372 Rises=F Damp=F + DIIS: error= 3.34D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -230.372555497886 IErMin= 4 ErrMin= 3.34D-07 + ErrMax= 3.34D-07 EMaxC= 1.00D-01 BMatC= 8.40D-12 BMatP= 3.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.455D-01 0.862D-01 0.175D+00 0.785D+00 + Coeff: -0.455D-01 0.862D-01 0.175D+00 0.785D+00 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=5.11D-08 MaxDP=6.11D-07 DE=-3.72D-10 OVMax= 1.83D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -230.372555497900 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 2.02D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -230.372555497900 IErMin= 5 ErrMin= 2.02D-07 + ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 9.05D-13 BMatP= 8.40D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-02-0.597D-01-0.395D-01 0.231D+00 0.865D+00 + Coeff: 0.299D-02-0.597D-01-0.395D-01 0.231D+00 0.865D+00 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=1.82D-08 MaxDP=2.63D-07 DE=-1.40D-11 OVMax= 1.36D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -230.372555497902 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.18D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -230.372555497902 IErMin= 6 ErrMin= 3.18D-08 + ErrMax= 3.18D-08 EMaxC= 1.00D-01 BMatC= 6.57D-14 BMatP= 9.05D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.348D-02-0.191D-01-0.189D-01-0.569D-03 0.211D+00 0.824D+00 + Coeff: 0.348D-02-0.191D-01-0.189D-01-0.569D-03 0.211D+00 0.824D+00 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=5.00D-09 MaxDP=8.27D-08 DE=-2.10D-12 OVMax= 2.00D-07 + + SCF Done: E(RB2PLYPD) = -230.372555498 A.U. after 13 cycles + Convg = 0.4999D-08 -V/T = 2.0073 + KE= 2.286995315012D+02 PE=-8.656362541840D+02 EE= 2.408869557297D+02 + Leave Link 502 at Tue Feb 24 15:44:17 2015, MaxMem= 655360000 cpu: 29.1 + (Enter /opt/g09/l801.exe) + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.14D-04 + Largest core mixing into a valence orbital is 2.63D-05 + Range of M.O.s used for correlation: 7 98 + NBasis= 98 NAE= 20 NBE= 20 NFC= 6 NFV= 0 + NROrb= 92 NOA= 14 NOB= 14 NVA= 78 NVB= 78 + + **** Warning!!: The largest alpha MO coefficient is 0.17966885D+02 + + Leave Link 801 at Tue Feb 24 15:44:17 2015, MaxMem= 655360000 cpu: 0.6 + (Enter /opt/g09/l906.exe) + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Frozen-core derivative calculation, NFC= 6 NFV= 0. + FulOut=F Deriv=T AODrv=T NAtomX= 10 + MMem= 0 MDisk= 14 MDiskD= 14 + W3Min= 192080 MinDsk= 613843 NBas6D= 98 + NBas2D= 5013 NTT= 4851 LW2= 3000000 + MDV= 655237576 MDiskM= 92579 NBas2p= 4989 + Disk-based method using ON**2 memory for 14 occupieds at a time. + Permanent disk used for amplitudes= 3004170 words. + Estimated scratch disk usage= 26561534 words. + IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 + Actual scratch disk usage= 24203774 words. + JobTyp=1 Pass 1: I= 7 to 20 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6456188646D-01 E2= -0.3303874011D-01 + alpha-beta T2 = 0.3690428077D+00 E2= -0.1883801328D+00 + beta-beta T2 = 0.6456188646D-01 E2= -0.3303874011D-01 + The integrals were generated 1 times. + E2(B2PLYPD) = -0.2544576131D+00 E(B2PLYPD) = -0.23062701311095D+03 + Leave Link 906 at Tue Feb 24 15:44:40 2015, MaxMem= 655360000 cpu: 118.9 + (Enter /opt/g09/l1101.exe) + Using compressed Sx but separate Hx and Fx, NAtomX= 10. + Will process 11 centers per pass. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Tue Feb 24 15:44:40 2015, MaxMem= 655360000 cpu: 2.0 + (Enter /opt/g09/l1102.exe) + Leave Link 1102 at Tue Feb 24 15:44:40 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 10. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359816. + G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 15:44:48 2015, MaxMem= 655360000 cpu: 38.5 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=1111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359896 using IRadAn= 2. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=12591600. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations simultaneously, MaxMat= 0. + There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 30 vectors produced by pass 0 Test12= 4.73D-15 3.03D-09 XBig12= 7.35D+01 7.48D+00. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 4.73D-15 3.03D-09 XBig12= 8.03D+00 7.48D-01. + 30 vectors produced by pass 2 Test12= 4.73D-15 3.03D-09 XBig12= 1.76D-01 1.14D-01. + 30 vectors produced by pass 3 Test12= 4.73D-15 3.03D-09 XBig12= 1.74D-03 1.14D-02. + 30 vectors produced by pass 4 Test12= 4.73D-15 3.03D-09 XBig12= 6.16D-06 4.98D-04. + 30 vectors produced by pass 5 Test12= 4.73D-15 3.03D-09 XBig12= 1.29D-08 2.43D-05. + 17 vectors produced by pass 6 Test12= 4.73D-15 3.03D-09 XBig12= 2.95D-11 1.06D-06. + 3 vectors produced by pass 7 Test12= 4.73D-15 3.03D-09 XBig12= 5.63D-14 5.13D-08. + Inverted reduced A of dimension 200 with in-core refinement. + FullF1: Do perturbations 1 to 33. + Saving first derivative matrices. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 15:44:55 2015, MaxMem= 655360000 cpu: 47.5 + (Enter /opt/g09/l811.exe) + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + MOERI=1 MOERIx=1 NAtoms= 10 NAtomX= 10. + Discarding MO integrals. + MO basis two electron integral derivatives will not be stored on disk. + IAlg= 3 DoFC=T DoPWx=T Debug=F. + Frozen-core window: NFC= 6 NFV= 0. + Reordered first order wavefunction length = 4867200 + In DefCFB: NBatch= 1 ICI= 20 ICA= 78 LFMax= 39 + Large arrays: LIAPS= 59928960 LIARS= 16052400 words. + In StABat: MaxSiz= 15 MinSiz= 8 NAtomB= 7 + DoIAMN: NPSUse= 8. + Leave Link 811 at Tue Feb 24 15:45:29 2015, MaxMem= 655360000 cpu: 189.0 + (Enter /opt/g09/l804.exe) + Frozen-core window: NFC= 6 NFV= 0. + Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 20 LenV= 655015374 + LASXX= 8003395 LTotXX= 8003395 LenRXX= 8003395 + LTotAB= 8258670 MaxLAS= 9507960 LenRXY= 9507960 + NonZer= 16006790 LenScr= 24772608 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 42283963 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 20. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Complete sort for second half transformation. + Second half transformation complete. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6456188646D-01 E2= -0.3303874011D-01 + alpha-beta T2 = 0.3690428077D+00 E2= -0.1883801328D+00 + beta-beta T2 = 0.6456188646D-01 E2= -0.3303874011D-01 + E2(B2PLYPD) = -0.2544576131D+00 E(B2PLYPD) = -0.23062701311095D+03 + Leave Link 804 at Tue Feb 24 15:46:03 2015, MaxMem= 655360000 cpu: 165.9 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Computing MP2/KS-MP2 derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=1111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359896 using IRadAn= 0. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=12593910. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=2.56D-03 Max=4.04D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=8.59D-04 Max=1.19D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=5.15D-04 Max=1.08D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=2.27D-04 Max=5.20D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=6.23D-05 Max=9.54D-04 + LinEq1: Iter= 5 NonCon= 1 RMS=1.97D-05 Max=2.63D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=8.92D-06 Max=1.25D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=2.67D-06 Max=4.46D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=5.72D-07 Max=6.54D-06 + LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-08 Max=7.90D-07 + LinEq1: Iter= 10 NonCon= 1 RMS=1.79D-08 Max=2.03D-07 + LinEq1: Iter= 11 NonCon= 1 RMS=1.34D-08 Max=1.84D-07 + LinEq1: Iter= 12 NonCon= 1 RMS=2.36D-09 Max=2.29D-08 + LinEq1: Iter= 13 NonCon= 1 RMS=4.82D-10 Max=9.56D-09 + LinEq1: Iter= 14 NonCon= 1 RMS=2.64D-10 Max=5.63D-09 + LinEq1: Iter= 15 NonCon= 0 RMS=5.62D-11 Max=5.43D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 15:46:12 2015, MaxMem= 655360000 cpu: 44.7 + (Enter /opt/g09/l1102.exe) + Use density number 2. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Tue Feb 24 15:46:12 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for generalized density number 2 NAtomX= 10. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359816. + G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 15:46:19 2015, MaxMem= 655360000 cpu: 39.9 + (Enter /opt/g09/l1112.exe) + MP22nd: MDV= 655360000 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Generate precomputed XC quadrature information. + This link is doing NAtomX= 10 total of 33 degrees of freedom. + Using ON3 I/O method in MakUI. + Frozen-core window: NFC= 6 NFV= 0. + Using Ix for Sx. + Use MO integrals over full window. + Using OV2 memory method for fx*t*t/D, MaxI= 20 DoOO2=F NP= 8. + R2 and R3 integrals will be kept in memory, NReq= 24357052. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + DD1Dir will call FoFMem 1 times, MxPair= 990 + NAB= 400 NAA= 190 NBB= 0. + Symmetry is being used. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Discarding MO integrals. + Leave Link 1112 at Tue Feb 24 15:47:20 2015, MaxMem= 655360000 cpu: 331.9 + (Enter /opt/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.66354 -10.66248 -10.63391 -10.63390 -10.62952 + Alpha occ. eigenvalues -- -10.62952 -0.94528 -0.87152 -0.83404 -0.73774 + Alpha occ. eigenvalues -- -0.63851 -0.59882 -0.57618 -0.54177 -0.48165 + Alpha occ. eigenvalues -- -0.41116 -0.34444 -0.32529 -0.32065 -0.26556 + Alpha virt. eigenvalues -- 0.00210 0.09512 0.12765 0.15290 0.18056 + Alpha virt. eigenvalues -- 0.18159 0.20531 0.22549 0.23986 0.31215 + Alpha virt. eigenvalues -- 0.44122 0.47816 0.49966 0.50991 0.52131 + Alpha virt. eigenvalues -- 0.58678 0.58953 0.64003 0.65341 0.66588 + Alpha virt. eigenvalues -- 0.68439 0.70314 0.75926 0.76886 0.79815 + Alpha virt. eigenvalues -- 0.82937 0.83576 0.87152 0.90607 0.93746 + Alpha virt. eigenvalues -- 0.95085 0.97419 1.02858 1.04183 1.12887 + Alpha virt. eigenvalues -- 1.17478 1.29408 1.29663 1.35728 1.40804 + Alpha virt. eigenvalues -- 1.52989 1.54074 1.57688 1.60927 1.65335 + Alpha virt. eigenvalues -- 1.66279 1.67370 1.69207 1.69414 1.75599 + Alpha virt. eigenvalues -- 1.83231 1.96616 2.00927 2.02811 2.07516 + Alpha virt. eigenvalues -- 2.08329 2.10695 2.12207 2.13564 2.27017 + Alpha virt. eigenvalues -- 2.36941 2.44192 2.50901 2.68595 2.73915 + Alpha virt. eigenvalues -- 2.80749 2.87685 2.91550 2.96070 3.26461 + Alpha virt. eigenvalues -- 3.46910 3.62571 4.22050 4.30536 4.38902 + Alpha virt. eigenvalues -- 4.44967 4.73367 5.02050 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.225440 0.367509 0.513233 -0.041892 -0.019199 0.381821 + 2 H 0.367509 0.501370 -0.041892 -0.002641 0.001544 -0.023497 + 3 C 0.513233 -0.041892 5.225464 0.367508 0.381828 -0.019203 + 4 H -0.041892 -0.002641 0.367508 0.501369 -0.023497 0.001544 + 5 C -0.019199 0.001544 0.381828 -0.023497 4.564122 -0.012525 + 6 C 0.381821 -0.023497 -0.019203 0.001544 -0.012525 4.564112 + 7 C 0.007744 -0.000134 -0.218074 0.001689 0.806442 -0.002945 + 8 H -0.000045 0.000000 0.002584 0.000016 0.023123 0.000028 + 9 C -0.218050 0.001689 0.007743 -0.000134 -0.002945 0.806468 + 10 H 0.002584 0.000016 -0.000045 0.000000 0.000028 0.023123 + 7 8 9 10 + 1 C 0.007744 -0.000045 -0.218050 0.002584 + 2 H -0.000134 0.000000 0.001689 0.000016 + 3 C -0.218074 0.002584 0.007743 -0.000045 + 4 H 0.001689 0.000016 -0.000134 0.000000 + 5 C 0.806442 0.023123 -0.002945 0.000028 + 6 C -0.002945 0.000028 0.806468 0.023123 + 7 C 5.572080 0.336959 -0.001344 0.000012 + 8 H 0.336959 0.392859 0.000012 0.000001 + 9 C -0.001344 0.000012 5.572034 0.336959 + 10 H 0.000012 0.000001 0.336959 0.392859 + Mulliken atomic charges: + 1 + 1 C -0.219146 + 2 H 0.196036 + 3 C -0.219146 + 4 H 0.196038 + 5 C 0.281080 + 6 C 0.281075 + 7 C -0.502430 + 8 H 0.244464 + 9 C -0.502432 + 10 H 0.244464 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.023111 + 3 C -0.023109 + 5 C 0.281080 + 6 C 0.281075 + 7 C -0.257967 + 9 C -0.257968 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C 0.081629 + 2 H 0.029033 + 3 C 0.081627 + 4 H 0.029034 + 5 C -0.055478 + 6 C -0.055484 + 7 C -0.270786 + 8 H 0.215605 + 9 C -0.270785 + 10 H 0.215605 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.110662 + 2 H 0.000000 + 3 C 0.110661 + 4 H 0.000000 + 5 C -0.055478 + 6 C -0.055484 + 7 C -0.055181 + 8 H 0.000000 + 9 C -0.055180 + 10 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 615.1681 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.1022 Z= 0.0001 Tot= 0.1022 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -30.1244 YY= -26.1718 ZZ= -37.1791 + XY= -0.0001 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.0341 YY= 4.9866 ZZ= -6.0207 + XY= -0.0001 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -3.1511 ZZZ= 0.0001 XYY= -0.0001 + XXY= -19.5879 XXZ= 0.0003 XZZ= -0.0001 YZZ= 0.2798 + YYZ= 0.0002 XYZ= 0.0008 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -542.8786 YYYY= -199.3449 ZZZZ= -38.7937 XXXY= -0.0013 + XXXZ= -0.0018 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -76.0448 XXZZ= -112.7658 YYZZ= -50.0871 + XXYZ= -0.0005 YYXZ= -0.0006 ZZXY= 0.0000 + N-N= 1.656772114551D+02 E-N=-8.656362538017D+02 KE= 2.286995315012D+02 + Exact polarizability: 86.223 0.000 63.797 -0.001 0.000 20.366 + Approx polarizability: 104.373 0.001 86.654 -0.003 0.001 24.637 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Feb 24 15:47:21 2015, MaxMem= 655360000 cpu: 2.5 + (Enter /opt/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 2. + R6Disp: Adding dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Tue Feb 24 15:47:21 2015, MaxMem= 655360000 cpu: 2.1 + (Enter /opt/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Feb 24 15:47:21 2015, MaxMem= 655360000 cpu: 0.0 + (Enter /opt/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Tue Feb 24 15:47:38 2015, MaxMem= 655360000 cpu: 89.4 + (Enter /opt/g09/l716.exe) + Dipole =-1.39084860D-05 2.15193302D-02 2.05408425D-05 + Polarizability= 8.62226239D+01 3.85597210D-04 6.37972098D+01 + -1.37620436D-03 2.91022439D-04 2.03661508D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -5.5430 -4.7566 -3.2957 -0.0004 0.0003 0.0008 + Low frequencies --- 105.7621 225.1444 250.8720 + Diagonal vibrational polarizability: + 6.3397934 2.8965692 11.2784821 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 105.7621 225.1444 250.8720 + Red. masses -- 4.5848 4.1234 4.9430 + Frc consts -- 0.0302 0.1231 0.1833 + IR Inten -- 0.0919 0.0000 2.8754 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.11 0.00 0.00 0.00 -0.23 0.08 0.16 0.00 + 2 1 0.04 0.09 0.00 0.00 0.00 -0.42 -0.13 0.27 0.00 + 3 6 0.00 0.11 0.00 0.00 0.00 0.23 0.08 -0.16 0.00 + 4 1 -0.04 0.09 0.00 0.00 0.00 0.42 -0.13 -0.27 0.00 + 5 6 0.11 0.04 0.00 0.00 0.00 0.23 0.19 -0.25 0.00 + 6 6 -0.11 0.04 0.00 0.00 0.00 -0.23 0.19 0.25 0.00 + 7 6 0.34 -0.14 0.00 0.00 0.00 -0.20 -0.22 0.05 0.00 + 8 1 0.51 -0.26 0.00 0.00 0.00 -0.43 -0.44 0.20 0.00 + 9 6 -0.34 -0.14 0.00 0.00 0.00 0.20 -0.22 -0.05 0.00 + 10 1 -0.51 -0.26 0.00 0.00 0.00 0.43 -0.44 -0.20 0.00 + 4 5 6 + A A A + Frequencies -- 353.2099 440.6207 493.7385 + Red. masses -- 3.6655 7.8527 2.2210 + Frc consts -- 0.2694 0.8983 0.3190 + IR Inten -- 3.6311 3.3533 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 -0.13 + 2 1 0.00 0.00 0.58 0.26 -0.10 0.00 0.00 0.00 -0.17 + 3 6 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 0.13 + 4 1 0.00 0.00 0.58 -0.26 -0.10 0.00 0.00 0.00 0.17 + 5 6 0.00 0.00 -0.30 0.48 -0.23 0.00 0.00 0.00 -0.15 + 6 6 0.00 0.00 -0.30 -0.48 -0.23 0.00 0.00 0.00 0.15 + 7 6 0.00 0.00 0.16 -0.04 0.16 0.00 0.00 0.00 0.12 + 8 1 0.00 0.00 0.21 -0.19 0.27 0.00 0.00 0.00 -0.65 + 9 6 0.00 0.00 0.16 0.04 0.16 0.00 0.00 0.00 -0.12 + 10 1 0.00 0.00 0.21 0.19 0.27 0.00 0.00 0.00 0.65 + 7 8 9 + A A A + Frequencies -- 553.2535 602.4375 602.7591 + Red. masses -- 1.1710 1.2805 1.7933 + Frc consts -- 0.2112 0.2738 0.3839 + IR Inten -- 109.3074 58.7528 0.0002 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.14 + 2 1 0.00 0.00 0.11 -0.02 -0.01 0.00 0.00 0.00 0.25 + 3 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.14 + 4 1 0.00 0.00 0.11 -0.02 0.01 0.00 0.00 0.00 -0.25 + 5 6 0.00 0.00 0.01 0.04 -0.02 0.00 0.00 0.00 0.12 + 6 6 0.00 0.00 0.01 0.04 0.02 0.00 0.00 0.00 -0.12 + 7 6 0.00 0.00 -0.09 -0.07 0.07 0.00 0.00 0.00 0.04 + 8 1 0.00 0.00 0.69 0.58 -0.39 0.00 0.00 0.00 -0.63 + 9 6 0.00 0.00 -0.09 -0.07 -0.07 0.00 0.00 0.00 -0.04 + 10 1 0.00 0.00 0.69 0.58 0.39 0.00 0.00 0.00 0.63 + 10 11 12 + A A A + Frequencies -- 610.0828 737.9468 779.8690 + Red. masses -- 1.2037 5.4237 1.4498 + Frc consts -- 0.2640 1.7402 0.5195 + IR Inten -- 24.8121 5.1661 20.0008 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.29 0.17 0.00 0.00 0.00 0.12 + 2 1 0.00 0.00 0.00 0.36 0.13 0.00 0.00 0.00 -0.68 + 3 6 0.00 0.00 0.00 0.29 -0.17 0.00 0.00 0.00 0.12 + 4 1 0.00 0.00 0.00 0.36 -0.13 0.00 0.00 0.00 -0.68 + 5 6 -0.01 0.01 0.00 -0.24 0.02 0.00 0.00 0.00 -0.07 + 6 6 0.01 0.01 0.00 -0.24 -0.02 0.00 0.00 0.00 -0.07 + 7 6 0.08 -0.05 0.00 -0.10 -0.13 0.00 0.00 0.00 0.00 + 8 1 -0.57 0.41 0.00 0.19 -0.35 0.00 0.00 0.00 0.11 + 9 6 -0.08 -0.05 0.00 -0.10 0.13 0.00 0.00 0.00 0.00 + 10 1 0.57 0.41 0.00 0.19 0.35 0.00 0.00 0.00 0.11 + 13 14 15 + A A A + Frequencies -- 902.4180 951.1490 1048.5892 + Red. masses -- 6.0144 1.2275 2.9150 + Frc consts -- 2.8857 0.6543 1.8884 + IR Inten -- 5.1614 0.0000 13.5801 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.09 0.35 0.00 0.00 0.00 -0.10 -0.04 0.23 0.00 + 2 1 0.37 0.22 0.00 0.00 0.00 0.70 -0.44 0.44 0.00 + 3 6 -0.09 0.35 0.00 0.00 0.00 0.10 -0.04 -0.23 0.00 + 4 1 -0.37 0.22 0.00 0.00 0.00 -0.70 -0.44 -0.44 0.00 + 5 6 -0.06 -0.15 0.00 0.00 0.00 0.01 -0.02 0.11 0.00 + 6 6 0.06 -0.15 0.00 0.00 0.00 -0.01 -0.02 -0.11 0.00 + 7 6 -0.15 -0.20 0.00 0.00 0.00 -0.01 0.09 0.11 0.00 + 8 1 -0.22 -0.18 0.00 0.00 0.00 0.02 0.13 0.10 0.00 + 9 6 0.15 -0.20 0.00 0.00 0.00 0.01 0.09 -0.11 0.00 + 10 1 0.22 -0.18 0.00 0.00 0.00 -0.02 0.13 -0.10 0.00 + 16 17 18 + A A A + Frequencies -- 1259.6047 1442.0090 1653.5460 + Red. masses -- 1.1086 1.4749 6.5601 + Frc consts -- 1.0364 1.8070 10.5680 + IR Inten -- 0.1131 2.3635 3.8886 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.05 -0.02 0.00 -0.09 0.11 0.00 0.49 -0.08 0.00 + 2 1 0.62 -0.33 0.00 0.63 -0.27 0.00 -0.29 0.39 0.00 + 3 6 -0.05 -0.02 0.00 -0.09 -0.11 0.00 -0.49 -0.08 0.00 + 4 1 -0.62 -0.33 0.00 0.63 0.27 0.00 0.29 0.39 0.00 + 5 6 -0.02 0.03 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 + 6 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 + 7 6 0.02 0.02 0.00 0.02 0.03 0.00 0.04 0.06 0.00 + 8 1 0.03 0.02 0.00 0.02 0.04 0.00 0.03 0.09 0.00 + 9 6 -0.02 0.02 0.00 0.02 -0.03 0.00 -0.04 0.06 0.00 + 10 1 -0.03 0.02 0.00 0.02 -0.04 0.00 -0.03 0.09 0.00 + 19 20 21 + A A A + Frequencies -- 2179.1300 2194.5273 3200.2785 + Red. masses -- 6.3646 6.3663 1.0841 + Frc consts -- 17.8069 18.0643 6.5417 + IR Inten -- 6.2318 1.8785 0.9363 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.04 -0.06 0.00 -0.05 0.06 0.00 -0.03 -0.05 0.00 + 2 1 0.01 -0.04 0.00 0.01 0.03 0.00 0.33 0.62 0.00 + 3 6 -0.04 -0.06 0.00 -0.05 -0.06 0.00 -0.03 0.05 0.00 + 4 1 -0.01 -0.04 0.00 0.01 -0.03 0.00 0.33 -0.62 0.00 + 5 6 0.24 0.32 0.00 0.24 0.32 0.00 0.00 0.00 0.00 + 6 6 -0.24 0.32 0.00 0.24 -0.32 0.00 0.00 0.00 0.00 + 7 6 -0.17 -0.22 0.00 -0.17 -0.22 0.00 0.00 0.00 0.00 + 8 1 -0.30 -0.41 0.00 -0.30 -0.41 0.00 0.00 0.00 0.00 + 9 6 0.17 -0.22 0.00 -0.16 0.22 0.00 0.00 0.00 0.00 + 10 1 0.30 -0.41 0.00 -0.30 0.41 0.00 0.00 0.00 0.00 + 22 23 24 + A A A + Frequencies -- 3216.3406 3509.7354 3510.0153 + Red. masses -- 1.0944 1.1506 1.1499 + Frc consts -- 6.6704 8.3509 8.3470 + IR Inten -- 13.3670 56.1081 62.1425 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 1 0.33 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 1 -0.33 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 + 6 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 + 7 6 0.00 0.00 0.00 0.05 0.06 0.00 -0.05 -0.06 0.00 + 8 1 0.00 0.00 0.00 -0.40 -0.57 0.00 0.41 0.58 0.00 + 9 6 0.00 0.00 0.00 0.05 -0.06 0.00 0.04 -0.06 0.00 + 10 1 0.00 0.00 0.00 -0.41 0.58 0.00 -0.40 0.57 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 6 and mass 12.00000 + Atom 10 has atomic number 1 and mass 1.00783 + Molecular mass: 76.03130 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 254.34252 714.43736 968.77988 + X 1.00000 0.00000 0.00000 + Y 0.00000 1.00000 0.00000 + Z 0.00000 0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.34054 0.12123 0.08941 + Rotational constants (GHZ): 7.09571 2.52610 1.86290 + Zero-point vibrational energy 184362.7 (Joules/Mol) + 44.06375 (Kcal/Mol) + Warning -- explicit consideration of 10 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 152.17 323.93 360.95 508.19 633.95 + (Kelvin) 710.38 796.01 866.77 867.23 877.77 + 1061.74 1122.06 1298.38 1368.49 1508.68 + 1812.29 2074.73 2379.08 3135.28 3157.43 + 4604.48 4627.59 5049.72 5050.12 + + Zero-point correction= 0.070220 (Hartree/Particle) + Thermal correction to Energy= 0.076635 + Thermal correction to Enthalpy= 0.077579 + Thermal correction to Gibbs Free Energy= 0.040548 + Sum of electronic and zero-point Energies= -230.556793 + Sum of electronic and thermal Energies= -230.550378 + Sum of electronic and thermal Enthalpies= -230.549434 + Sum of electronic and thermal Free Energies= -230.586465 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 48.089 22.896 77.939 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 38.901 + Rotational 0.889 2.981 26.668 + Vibrational 46.312 16.935 12.370 + Vibration 1 0.605 1.945 3.345 + Vibration 2 0.650 1.803 1.917 + Vibration 3 0.663 1.761 1.724 + Vibration 4 0.729 1.569 1.152 + Vibration 5 0.801 1.382 0.825 + Vibration 6 0.849 1.264 0.674 + Vibration 7 0.909 1.133 0.537 + Vibration 8 0.961 1.027 0.445 + Vibration 9 0.961 1.026 0.445 + Vibration 10 0.969 1.010 0.433 + Q Log10(Q) Ln(Q) + Total Bot 0.223493D-18 -18.650737 -42.944909 + Total V=0 0.444811D+14 13.648175 31.426085 + Vib (Bot) 0.571043D-31 -31.243331 -71.940429 + Vib (Bot) 1 0.193824D+01 0.287408 0.661782 + Vib (Bot) 2 0.876651D+00 -0.057173 -0.131647 + Vib (Bot) 3 0.777651D+00 -0.109215 -0.251477 + Vib (Bot) 4 0.521260D+00 -0.282946 -0.651507 + Vib (Bot) 5 0.392142D+00 -0.406557 -0.936132 + Vib (Bot) 6 0.334720D+00 -0.475318 -1.094461 + Vib (Bot) 7 0.282767D+00 -0.548571 -1.263131 + Vib (Bot) 8 0.247238D+00 -0.606885 -1.397405 + Vib (Bot) 9 0.247024D+00 -0.607261 -1.398270 + Vib (Bot) 10 0.242212D+00 -0.615805 -1.417943 + Vib (V=0) 0.113653D+02 1.055581 2.430565 + Vib (V=0) 1 0.250170D+01 0.398235 0.916969 + Vib (V=0) 2 0.150922D+01 0.178751 0.411590 + Vib (V=0) 3 0.142452D+01 0.153669 0.353837 + Vib (V=0) 4 0.122230D+01 0.087176 0.200731 + Vib (V=0) 5 0.113543D+01 0.055162 0.127014 + Vib (V=0) 6 0.110170D+01 0.042062 0.096850 + Vib (V=0) 7 0.107442D+01 0.031174 0.071780 + Vib (V=0) 8 0.105779D+01 0.024398 0.056179 + Vib (V=0) 9 0.105769D+01 0.024359 0.056090 + Vib (V=0) 10 0.105558D+01 0.023490 0.054088 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.260582D+08 7.415944 17.075842 + Rotational 0.150193D+06 5.176651 11.919678 + + xxx + IR Spectrum + + 33 33 22 1 1 1 1 + 55 22 11 6 4 2 0 9 9 7 7 6665 4 4 3 22 1 + 11 10 97 5 4 6 4 5 0 8 3 1005 9 4 5 52 0 + 00 60 59 4 2 0 9 1 2 0 8 0323 4 1 3 15 6 + + XX XX XX X X X X X X X X XX X X X X + XX X X X X XX + XX X X XX + XX X X XX + XX X XX + XX XX + XX XX + XX XX + XX XX + XX XX + X XX + X + X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000006171 -0.000006018 0.000002622 + 2 1 0.000004284 -0.000001188 -0.000000140 + 3 6 0.000003331 0.000003314 0.000000899 + 4 1 -0.000002513 0.000000295 -0.000001182 + 5 6 -0.000013428 -0.000006139 0.000003344 + 6 6 0.000002022 0.000007743 -0.000007306 + 7 6 0.000002201 -0.000000659 -0.000001900 + 8 1 0.000000615 0.000001191 -0.000000249 + 9 6 -0.000001993 -0.000000106 0.000004145 + 10 1 -0.000000689 0.000001567 -0.000000234 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000013428 RMS 0.000004136 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.794185D+00 + 2 0.806731D-02 0.646160D+00 + 3 0.310866D-04 0.457381D-05 0.109405D+00 + 4 -0.120731D+00 -0.115852D+00 -0.605967D-05 0.128993D+00 + 5 -0.123575D+00 -0.277817D+00 -0.690776D-05 0.125539D+00 0.295741D+00 + 6 -0.617112D-05 -0.720554D-05 -0.337281D-01 0.642851D-05 0.736422D-05 + 7 -0.481312D+00 -0.166150D-01 -0.206433D-04 -0.127391D-01 0.248122D-02 + 8 0.166068D-01 -0.107560D+00 0.000000D+00 -0.295330D-01 0.311327D-02 + 9 -0.200758D-04 0.000000D+00 -0.407071D-01 0.000000D+00 0.000000D+00 + 10 -0.127394D-01 0.295321D-01 0.000000D+00 0.111299D-02 0.259497D-03 + 11 -0.248152D-02 0.311412D-02 0.000000D+00 -0.259484D-03 0.109786D-02 + 12 0.000000D+00 0.126769D-05 0.348912D-02 0.000000D+00 0.000000D+00 + 13 -0.363659D-01 -0.326737D-01 0.000000D+00 -0.541693D-02 0.472836D-03 + 14 -0.330663D-01 0.304140D-02 0.000000D+00 0.384135D-03 0.987131D-03 + 15 0.000000D+00 -0.164922D-05 -0.461381D-03 0.000000D+00 0.000000D+00 + 16 -0.146095D+00 0.115345D+00 -0.945831D-05 0.116483D-01 -0.591826D-02 + 17 0.966684D-01 -0.252419D+00 0.922070D-05 0.197899D-01 -0.246023D-01 + 18 -0.306188D-05 0.000000D+00 -0.485282D-01 0.000000D+00 0.000000D+00 + 19 0.714575D-02 -0.295046D-02 0.000000D+00 -0.372990D-03 0.164059D-03 + 20 0.123838D-01 -0.510262D-02 0.000000D+00 -0.672140D-03 0.422054D-03 + 21 -0.144740D-05 0.000000D+00 0.439006D-02 0.000000D+00 0.000000D+00 + 22 0.504162D-03 0.109892D-02 0.000000D+00 0.199877D-03 0.240582D-04 + 23 -0.255962D-03 -0.522253D-03 0.000000D+00 -0.128286D-03 0.569542D-05 + 24 0.000000D+00 0.000000D+00 -0.108823D-02 0.000000D+00 0.000000D+00 + 25 -0.937346D-02 0.106411D-01 0.627577D-05 -0.222067D-02 0.391519D-04 + 26 0.226202D-01 -0.113035D-01 -0.767212D-05 0.110544D-02 0.623757D-03 + 27 0.000000D+00 0.235144D-05 -0.400116D-03 0.000000D+00 0.000000D+00 + 28 0.478207D-02 0.340671D-02 0.000000D+00 -0.472951D-03 0.513510D-03 + 29 0.303183D-02 0.240865D-02 0.000000D+00 -0.372621D-03 0.428643D-03 + 30 0.000000D+00 0.000000D+00 0.762926D-02 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 6 0.226368D-01 + 7 0.000000D+00 0.794200D+00 + 8 -0.128257D-05 -0.803826D-02 0.646190D+00 + 9 0.348923D-02 0.250690D-04 -0.464218D-05 0.109402D+00 + 10 0.000000D+00 -0.120739D+00 0.115857D+00 -0.314808D-05 0.128999D+00 + 11 0.000000D+00 0.123579D+00 -0.277810D+00 0.367085D-05 -0.125543D+00 + 12 -0.647205D-02 -0.267028D-05 0.282905D-05 -0.337283D-01 0.370456D-05 + 13 0.000000D+00 -0.146102D+00 -0.115368D+00 -0.408776D-05 0.116490D-01 + 14 0.000000D+00 -0.966877D-01 -0.252455D+00 -0.327368D-05 -0.197893D-01 + 15 0.122910D-01 0.000000D+00 0.246179D-05 -0.485255D-01 0.000000D+00 + 16 0.108837D-05 -0.363649D-01 0.326720D-01 0.000000D+00 -0.541668D-02 + 17 0.115783D-05 0.330637D-01 0.304262D-02 0.147504D-05 -0.384175D-03 + 18 0.213327D-02 0.000000D+00 0.197502D-05 -0.461789D-03 0.000000D+00 + 19 0.000000D+00 -0.937466D-02 -0.106418D-01 0.337966D-05 -0.222064D-02 + 20 0.000000D+00 -0.226237D-01 -0.113052D-01 0.404685D-05 -0.110531D-02 + 21 -0.803589D-03 0.000000D+00 -0.138913D-05 -0.399359D-03 0.000000D+00 + 22 0.000000D+00 0.478217D-02 -0.340659D-02 0.000000D+00 -0.472907D-03 + 23 0.000000D+00 -0.303190D-02 0.240858D-02 0.000000D+00 0.372610D-03 + 24 -0.569257D-03 0.000000D+00 0.000000D+00 0.762937D-02 0.000000D+00 + 25 0.000000D+00 0.714514D-02 0.295056D-02 0.000000D+00 -0.373017D-03 + 26 0.000000D+00 -0.123831D-01 -0.510275D-02 0.000000D+00 0.672059D-03 + 27 0.116529D-02 -0.218041D-05 0.000000D+00 0.438998D-02 0.000000D+00 + 28 0.000000D+00 0.504175D-03 -0.109891D-02 0.000000D+00 0.199884D-03 + 29 0.000000D+00 0.255997D-03 -0.522267D-03 0.000000D+00 0.128291D-03 + 30 -0.142512D-03 0.000000D+00 0.000000D+00 -0.108825D-02 0.000000D+00 + 11 12 13 14 15 + 11 0.295734D+00 + 12 -0.385784D-05 0.226367D-01 + 13 0.591942D-02 0.000000D+00 0.551871D+00 + 14 -0.246043D-01 0.000000D+00 0.621630D+00 0.947212D+00 + 15 0.000000D+00 0.213388D-02 -0.322120D-04 -0.451495D-04 0.625898D-01 + 16 -0.473148D-03 0.000000D+00 0.330682D-02 0.620573D-02 0.000000D+00 + 17 0.987145D-03 0.000000D+00 -0.620564D-02 -0.755547D-02 0.000000D+00 + 18 0.000000D+00 0.122907D-01 0.000000D+00 0.000000D+00 -0.352705D-02 + 19 -0.391190D-04 0.000000D+00 -0.377175D+00 -0.478701D+00 0.332451D-04 + 20 0.624074D-03 0.000000D+00 -0.479613D+00 -0.673798D+00 0.439466D-04 + 21 0.000000D+00 0.116530D-02 0.349711D-04 0.468118D-04 -0.195967D-01 + 22 -0.513535D-03 0.000000D+00 -0.436317D-03 0.188631D-02 0.000000D+00 + 23 0.428666D-03 0.000000D+00 0.395335D-02 0.364098D-02 0.000000D+00 + 24 0.000000D+00 -0.142542D-03 0.181015D-05 0.267426D-05 -0.404630D-02 + 25 -0.164078D-03 0.000000D+00 -0.109199D-02 -0.176716D-02 0.000000D+00 + 26 0.422060D-03 0.000000D+00 0.190377D-02 0.356398D-02 0.000000D+00 + 27 0.000000D+00 -0.803544D-03 0.000000D+00 0.000000D+00 -0.189207D-02 + 28 -0.240486D-04 0.000000D+00 -0.238345D-03 -0.944500D-04 0.000000D+00 + 29 0.570239D-05 0.000000D+00 -0.180388D-04 -0.329845D-04 0.000000D+00 + 30 0.000000D+00 -0.569250D-03 0.000000D+00 0.000000D+00 0.103434D-02 + 16 17 18 19 20 + 16 0.551863D+00 + 17 -0.621609D+00 0.947175D+00 + 18 -0.414590D-04 0.572074D-04 0.625923D-01 + 19 -0.109201D-02 0.176722D-02 0.000000D+00 0.535979D+00 + 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0.733186D-04 0.000000D+00 0.535981D+00 + 26 0.000000D+00 0.485984D-04 -0.148844D-03 0.000000D+00 -0.685629D+00 + 27 0.110844D-02 0.000000D+00 0.000000D+00 -0.387401D-03 -0.452176D-04 + 28 0.000000D+00 -0.804249D-04 0.839447D-05 0.000000D+00 -0.153311D+00 + 29 0.000000D+00 -0.839598D-05 0.565064D-04 0.000000D+00 0.194492D+00 + 30 -0.387408D-03 0.000000D+00 0.000000D+00 0.112158D-03 -0.512071D-05 + 26 27 28 29 30 + 26 0.977399D+00 + 27 0.583113D-04 0.290450D-01 + 28 0.192707D+00 0.000000D+00 0.148906D+00 + 29 -0.291121D+00 0.163339D-05 -0.193482D+00 0.285285D+00 + 30 0.800100D-05 -0.126303D-01 0.123207D-05 -0.211991D-05 0.100883D-01 + Leave Link 716 at Tue Feb 24 15:47:39 2015, MaxMem= 655360000 cpu: 1.4 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- 0.00183 0.00659 0.01058 0.01349 0.02638 + Eigenvalues --- 0.03548 0.03707 0.04461 0.05148 0.06695 + Eigenvalues --- 0.08424 0.11060 0.12034 0.17278 0.17437 + Eigenvalues --- 0.17857 0.35013 0.51710 0.71025 0.88560 + Eigenvalues --- 0.97132 1.31955 2.51827 2.54484 + Angle between quadratic step and forces= 64.49 degrees. + Linear search not attempted -- first point. + TrRot= -0.000003 0.000000 0.000003 0.000000 0.000002 0.000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 1.27937 0.00001 0.00000 0.00001 0.00001 1.27939 + Y1 2.07224 -0.00001 0.00000 -0.00002 -0.00002 2.07222 + Z1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 + X2 2.25268 0.00000 0.00000 0.00005 0.00005 2.25272 + Y2 3.88042 0.00000 0.00000 -0.00004 -0.00004 3.88038 + Z2 0.00011 0.00000 0.00000 -0.00011 -0.00011 -0.00001 + X3 -1.27942 0.00000 0.00000 0.00000 0.00000 -1.27942 + Y3 2.07222 0.00000 0.00000 -0.00001 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0.00001 -1.97939 + Z9 -0.00009 0.00000 0.00000 0.00009 0.00008 -0.00001 + X10 5.33884 0.00000 0.00000 0.00006 0.00006 5.33890 + Y10 -3.62322 0.00000 0.00000 0.00004 0.00004 -3.62318 + Z10 -0.00008 0.00000 0.00000 0.00007 0.00006 -0.00001 + Item Value Threshold Converged? + Maximum Force 0.000013 0.000450 YES + RMS Force 0.000004 0.000300 YES + Maximum Displacement 0.000135 0.001800 YES + RMS Displacement 0.000059 0.001200 YES + Predicted change in Energy=-1.591095D-09 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Feb 24 15:47:39 2015, MaxMem= 655360000 cpu: 0.4 + (Enter /opt/g09/l9999.exe) + 1\1\GINC-MAGGIE\Freq\RB2PLYPD-FC\6-31G(d)\C6H4\HABERHAUER\24-Feb-2015\ + 0\\#p Freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale= + 1.000\\xxx\\0,1\C,0.677016,1.096583,0.000025\H,1.192065,2.05343,0.0000 + 56\C,-0.67704,1.096569,-0.000035\H,-1.19212,2.053399,-0.000049\C,-1.48 + 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a/gaussian/h-h-endiin-yyy-1b2-f-01-a-631s.log b/gaussian/h-h-endiin-yyy-1b2-f-01-a-631s.log new file mode 100644 index 0000000..6db3be8 --- /dev/null +++ b/gaussian/h-h-endiin-yyy-1b2-f-01-a-631s.log @@ -0,0 +1,1393 @@ + Entering Gaussian System, Link 0=g09 + Input=h-h-endiin-yyy-1b2-f01a-631s.gjf + Output=h-h-endiin-yyy-1b2-f01a-631s.log + Initial command: + /opt/g09/l1.exe /scratch/g09/Gau-12849.inp -scrdir=/scratch/g09/ + Entering Link 1 = /opt/g09/l1.exe PID= 12851. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 24-Feb-2015 + ****************************************** + %chk=h-h-endiin-yyy-1b2-f01a + %mem=5000MB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ---------------------------------------------------------------------- + #p Freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=1.0 + 00 + ---------------------------------------------------------------------- + 1/10=4,30=1,38=1,111=298150,112=1000,113=1000000/1,3; + 2/12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3; + 4//1; + 5/5=2,38=5,98=1/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Tue Feb 24 16:13:31 2015, MaxMem= 655360000 cpu: 0.4 + (Enter /opt/g09/l101.exe) + --- + xxx + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -1.21376 -1.00614 0.0001 + C -1.21361 1.00627 -0.00005 + C 1.225 -0.70018 0.00003 + H 2.1811 -1.21065 0.00006 + C 1.2251 0.70003 -0.00009 + H 2.18127 1.21037 -0.00016 + C 0.00022 1.37664 -0.0001 + C 0.00004 -1.37662 0.00009 + H -2.25004 1.28302 -0.00004 + H -2.25022 -1.28277 0.00017 + + NAtoms= 10 NQM= 10 NQMF= 0 NMic= 0 NMicF= 0 NTot= 10. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 1 12 1 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 0 1 0 1 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 + Leave Link 101 at Tue Feb 24 16:13:31 2015, MaxMem= 655360000 cpu: 0.5 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Feb 24 16:13:31 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.213762 -1.006139 0.000099 + 2 6 0 -1.213614 1.006273 -0.000046 + 3 6 0 1.225004 -0.700180 0.000034 + 4 1 0 2.181104 -1.210654 0.000061 + 5 6 0 1.225098 0.700031 -0.000085 + 6 1 0 2.181270 1.210371 -0.000160 + 7 6 0 0.000220 1.376638 -0.000096 + 8 6 0 0.000035 -1.376618 0.000088 + 9 1 0 -2.250042 1.283017 -0.000038 + 10 1 0 -2.250220 -1.282767 0.000174 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 2.012412 0.000000 + 3 C 2.457883 2.976380 0.000000 + 4 H 3.401021 4.054488 1.083841 0.000000 + 5 C 2.976416 2.457865 1.400211 2.136508 0.000000 + 6 H 4.054523 3.401014 2.136504 2.421025 1.083841 + 7 C 2.674206 1.269080 2.411072 3.383834 1.399330 + 8 C 1.269078 2.674157 1.399327 2.187374 2.411068 + 9 H 2.512790 1.072740 4.001127 5.084629 3.523701 + 10 H 1.072739 2.512818 3.523718 4.431911 4.001165 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 2.187378 0.000000 + 8 C 3.383829 2.753256 0.000000 + 9 H 4.431907 2.252209 3.483749 0.000000 + 10 H 5.084667 3.483808 2.252211 2.565784 0.000000 + Stoichiometry C6H4 + Framework group C1[X(C6H4)] + Deg. of freedom 24 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.213761 1.006140 0.000099 + 2 6 0 1.213615 -1.006272 -0.000046 + 3 6 0 -1.225004 0.700179 0.000034 + 4 1 0 -2.181105 1.210653 0.000061 + 5 6 0 -1.225098 -0.700032 -0.000085 + 6 1 0 -2.181269 -1.210372 -0.000160 + 7 6 0 -0.000219 -1.376638 -0.000096 + 8 6 0 -0.000036 1.376618 0.000088 + 9 1 0 2.250043 -1.283016 -0.000038 + 10 1 0 2.250219 1.282768 0.000174 + --------------------------------------------------------------------- + Rotational constants (GHZ): 5.7549853 5.5435210 2.8236371 + Leave Link 202 at Tue Feb 24 16:13:31 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l301.exe) + Standard basis: 6-31G(d) (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 98 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions + 20 alpha electrons 20 beta electrons + nuclear repulsion energy 179.9878260278 Hartrees. + IExCor= 419 DFT=T Ex+Corr=B2PLYPD ExCW=0 ScaHFX= 0.530000 + ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0034764016 Hartrees. + Nuclear repulsion after empirical dispersion term = 179.9843496261 Hartrees. + Leave Link 301 at Tue Feb 24 16:13:31 2015, MaxMem= 655360000 cpu: 0.4 + (Enter /opt/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 98 RedAO= T NBF= 98 + NBsUse= 98 1.00D-06 NBFU= 98 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 618 NPtTot= 78612 NUsed= 83081 NTot= 83113 + NSgBfM= 98 98 98 98 98 NAtAll= 10 10. + Leave Link 302 at Tue Feb 24 16:13:32 2015, MaxMem= 655360000 cpu: 3.0 + (Enter /opt/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Feb 24 16:13:32 2015, MaxMem= 655360000 cpu: 0.6 + (Enter /opt/g09/l401.exe) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -230.889992895829 + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Tue Feb 24 16:13:34 2015, MaxMem= 655360000 cpu: 5.3 + (Enter /opt/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 82978 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=12817672. + IEnd= 131458 IEndB= 131458 NGot= 655360000 MDV= 643486331 + LenX= 643486331 LenY= 643476286 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -230.140026087990 + DIIS: error= 4.99D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -230.140026087990 IErMin= 1 ErrMin= 4.99D-02 + ErrMax= 4.99D-02 EMaxC= 1.00D-01 BMatC= 1.56D-01 BMatP= 1.56D-01 + IDIUse=3 WtCom= 5.01D-01 WtEn= 4.99D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.229 Goal= None Shift= 0.000 + GapD= 0.229 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.24D-03 MaxDP=9.04D-02 OVMax= 1.31D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -230.228048272224 Delta-E= -0.088022184234 Rises=F Damp=T + DIIS: error= 1.47D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -230.228048272224 IErMin= 2 ErrMin= 1.47D-02 + ErrMax= 1.47D-02 EMaxC= 1.00D-01 BMatC= 1.74D-02 BMatP= 1.56D-01 + IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 + Coeff-Com: -0.275D+00 0.127D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.234D+00 0.123D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=2.20D-03 MaxDP=2.91D-02 DE=-8.80D-02 OVMax= 6.81D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -230.299236107902 Delta-E= -0.071187835677 Rises=F Damp=F + DIIS: error= 9.52D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -230.299236107902 IErMin= 3 ErrMin= 9.52D-03 + ErrMax= 9.52D-03 EMaxC= 1.00D-01 BMatC= 5.75D-03 BMatP= 1.74D-02 + IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02 + Coeff-Com: -0.152D+00 0.529D+00 0.623D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.138D+00 0.479D+00 0.659D+00 + Gap= 0.237 Goal= None Shift= 0.000 + RMSDP=1.13D-03 MaxDP=1.96D-02 DE=-7.12D-02 OVMax= 4.86D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -230.301442966175 Delta-E= -0.002206858274 Rises=F Damp=F + DIIS: error= 6.76D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -230.301442966175 IErMin= 4 ErrMin= 6.76D-03 + ErrMax= 6.76D-03 EMaxC= 1.00D-01 BMatC= 3.76D-03 BMatP= 5.75D-03 + IDIUse=3 WtCom= 9.32D-01 WtEn= 6.76D-02 + Coeff-Com: -0.342D-01 0.646D-01 0.453D+00 0.517D+00 + Coeff-En: 0.000D+00 0.000D+00 0.413D+00 0.587D+00 + Coeff: -0.319D-01 0.602D-01 0.450D+00 0.521D+00 + Gap= 0.239 Goal= None Shift= 0.000 + RMSDP=5.33D-04 MaxDP=8.83D-03 DE=-2.21D-03 OVMax= 2.19D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -230.305435278990 Delta-E= -0.003992312815 Rises=F Damp=F + DIIS: error= 5.53D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -230.305435278990 IErMin= 5 ErrMin= 5.53D-04 + ErrMax= 5.53D-04 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 3.76D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03 + Coeff-Com: -0.179D-02-0.386D-02 0.797D-01 0.119D+00 0.806D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.178D-02-0.384D-02 0.792D-01 0.119D+00 0.808D+00 + Gap= 0.239 Goal= None Shift= 0.000 + RMSDP=5.65D-05 MaxDP=6.04D-04 DE=-3.99D-03 OVMax= 1.68D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -230.305452244241 Delta-E= -0.000016965251 Rises=F Damp=F + DIIS: error= 1.31D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -230.305452244241 IErMin= 6 ErrMin= 1.31D-04 + ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 8.99D-07 BMatP= 1.26D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 + Coeff-Com: 0.141D-02-0.356D-02-0.928D-02-0.102D-01 0.676D-01 0.954D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.141D-02-0.355D-02-0.927D-02-0.102D-01 0.675D-01 0.954D+00 + Gap= 0.240 Goal= None Shift= 0.000 + RMSDP=2.11D-05 MaxDP=2.60D-04 DE=-1.70D-05 OVMax= 1.05D-03 + + Cycle 7 Pass 0 IDiag 1: + E= -230.305454771192 Delta-E= -0.000002526951 Rises=F Damp=F + DIIS: error= 8.18D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -230.305454771192 IErMin= 7 ErrMin= 8.18D-05 + ErrMax= 8.18D-05 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 8.99D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.884D-03-0.781D-03-0.174D-01-0.259D-01-0.140D+00 0.412D+00 + Coeff-Com: 0.771D+00 + Coeff: 0.884D-03-0.781D-03-0.174D-01-0.259D-01-0.140D+00 0.412D+00 + Coeff: 0.771D+00 + Gap= 0.240 Goal= None Shift= 0.000 + RMSDP=9.22D-06 MaxDP=1.46D-04 DE=-2.53D-06 OVMax= 5.11D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -230.305451138602 Delta-E= 0.000003632590 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -230.305451138602 IErMin= 1 ErrMin= 2.22D-05 + ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.240 Goal= None Shift= 0.000 + RMSDP=9.22D-06 MaxDP=1.46D-04 DE= 3.63D-06 OVMax= 1.80D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -230.305451194122 Delta-E= -0.000000055520 Rises=F Damp=F + DIIS: error= 1.26D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -230.305451194122 IErMin= 2 ErrMin= 1.26D-05 + ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 6.96D-09 BMatP= 1.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.233D+00 0.767D+00 + Coeff: 0.233D+00 0.767D+00 + Gap= 0.240 Goal= None Shift= 0.000 + RMSDP=1.66D-06 MaxDP=2.88D-05 DE=-5.55D-08 OVMax= 8.77D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -230.305451200402 Delta-E= -0.000000006281 Rises=F Damp=F + DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -230.305451200402 IErMin= 2 ErrMin= 1.26D-05 + ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 7.71D-09 BMatP= 6.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.156D+00 0.577D+00 0.579D+00 + Coeff: -0.156D+00 0.577D+00 0.579D+00 + Gap= 0.240 Goal= None Shift= 0.000 + RMSDP=9.28D-07 MaxDP=2.42D-05 DE=-6.28D-09 OVMax= 6.94D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -230.305451211629 Delta-E= -0.000000011227 Rises=F Damp=F + DIIS: error= 2.62D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -230.305451211629 IErMin= 4 ErrMin= 2.62D-06 + ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 6.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.885D-01 0.664D-01 0.158D+00 0.865D+00 + Coeff: -0.885D-01 0.664D-01 0.158D+00 0.865D+00 + Gap= 0.240 Goal= None Shift= 0.000 + RMSDP=4.04D-07 MaxDP=7.03D-06 DE=-1.12D-08 OVMax= 1.98D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -230.305451212541 Delta-E= -0.000000000912 Rises=F Damp=F + DIIS: error= 9.74D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -230.305451212541 IErMin= 5 ErrMin= 9.74D-07 + ErrMax= 9.74D-07 EMaxC= 1.00D-01 BMatC= 6.07D-11 BMatP= 2.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.297D-02-0.112D+00-0.751D-01 0.307D+00 0.877D+00 + Coeff: 0.297D-02-0.112D+00-0.751D-01 0.307D+00 0.877D+00 + Gap= 0.240 Goal= None Shift= 0.000 + RMSDP=1.92D-07 MaxDP=3.15D-06 DE=-9.12D-10 OVMax= 1.01D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -230.305451212687 Delta-E= -0.000000000146 Rises=F Damp=F + DIIS: error= 1.35D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -230.305451212687 IErMin= 6 ErrMin= 1.35D-07 + ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 6.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.682D-02-0.283D-01-0.225D-01 0.137D-01 0.221D+00 0.809D+00 + Coeff: 0.682D-02-0.283D-01-0.225D-01 0.137D-01 0.221D+00 0.809D+00 + Gap= 0.240 Goal= None Shift= 0.000 + RMSDP=2.06D-08 MaxDP=3.80D-07 DE=-1.46D-10 OVMax= 8.84D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -230.305451212689 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.03D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -230.305451212689 IErMin= 7 ErrMin= 1.03D-07 + ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 4.71D-13 BMatP= 2.17D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.339D-02-0.116D-01-0.923D-02-0.274D-02 0.909D-01 0.432D+00 + Coeff-Com: 0.497D+00 + Coeff: 0.339D-02-0.116D-01-0.923D-02-0.274D-02 0.909D-01 0.432D+00 + Coeff: 0.497D+00 + Gap= 0.240 Goal= None Shift= 0.000 + RMSDP=9.16D-09 MaxDP=1.93D-07 DE=-2.33D-12 OVMax= 5.12D-07 + + SCF Done: E(RB2PLYPD) = -230.305451213 A.U. after 14 cycles + Convg = 0.9160D-08 -V/T = 2.0071 + KE= 2.286791024818D+02 PE=-8.941394081730D+02 EE= 2.551705048523D+02 + Leave Link 502 at Tue Feb 24 16:13:38 2015, MaxMem= 655360000 cpu: 27.0 + (Enter /opt/g09/l801.exe) + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.17D-04 + Largest core mixing into a valence orbital is 2.86D-05 + Range of M.O.s used for correlation: 7 98 + NBasis= 98 NAE= 20 NBE= 20 NFC= 6 NFV= 0 + NROrb= 92 NOA= 14 NOB= 14 NVA= 78 NVB= 78 + Leave Link 801 at Tue Feb 24 16:13:38 2015, MaxMem= 655360000 cpu: 1.1 + (Enter /opt/g09/l906.exe) + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Frozen-core derivative calculation, NFC= 6 NFV= 0. + FulOut=F Deriv=T AODrv=T NAtomX= 10 + MMem= 0 MDisk= 14 MDiskD= 14 + W3Min= 192080 MinDsk= 613843 NBas6D= 98 + NBas2D= 5013 NTT= 4851 LW2= 3000000 + MDV= 655235335 MDiskM= 92578 NBas2p= 5010 + Disk-based method using ON**2 memory for 14 occupieds at a time. + Permanent disk used for amplitudes= 3004170 words. + Estimated scratch disk usage= 26617100 words. + IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 + Actual scratch disk usage= 24300300 words. + JobTyp=1 Pass 1: I= 7 to 20 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8522199250D-01 E2= -0.3787090367D-01 + alpha-beta T2 = 0.4480565590D+00 E2= -0.2012592452D+00 + beta-beta T2 = 0.8522199250D-01 E2= -0.3787090367D-01 + The integrals were generated 1 times. + E2(B2PLYPD) = -0.2770010526D+00 E(B2PLYPD) = -0.23058245226525D+03 + Leave Link 906 at Tue Feb 24 16:13:58 2015, MaxMem= 655360000 cpu: 105.1 + (Enter /opt/g09/l1101.exe) + Using compressed Sx but separate Hx and Fx, NAtomX= 10. + Will process 11 centers per pass. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Tue Feb 24 16:13:59 2015, MaxMem= 655360000 cpu: 1.9 + (Enter /opt/g09/l1102.exe) + Leave Link 1102 at Tue Feb 24 16:13:59 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 10. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359816. + G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 16:14:07 2015, MaxMem= 655360000 cpu: 41.8 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=1111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359896 using IRadAn= 2. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=12591586. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations simultaneously, MaxMat= 0. + There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 30 vectors produced by pass 0 Test12= 4.73D-15 3.03D-09 XBig12= 1.07D+02 7.95D+00. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 4.73D-15 3.03D-09 XBig12= 2.15D+01 1.96D+00. + 30 vectors produced by pass 2 Test12= 4.73D-15 3.03D-09 XBig12= 3.07D-01 1.51D-01. + 30 vectors produced by pass 3 Test12= 4.73D-15 3.03D-09 XBig12= 2.11D-03 1.09D-02. + 30 vectors produced by pass 4 Test12= 4.73D-15 3.03D-09 XBig12= 9.14D-06 5.25D-04. + 30 vectors produced by pass 5 Test12= 4.73D-15 3.03D-09 XBig12= 3.13D-08 3.81D-05. + 21 vectors produced by pass 6 Test12= 4.73D-15 3.03D-09 XBig12= 8.33D-11 1.88D-06. + 3 vectors produced by pass 7 Test12= 4.73D-15 3.03D-09 XBig12= 2.29D-13 1.42D-07. + 1 vectors produced by pass 8 Test12= 4.73D-15 3.03D-09 XBig12= 4.29D-16 3.58D-09. + Inverted reduced A of dimension 205 with in-core refinement. + FullF1: Do perturbations 1 to 33. + Saving first derivative matrices. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 16:14:21 2015, MaxMem= 655360000 cpu: 67.4 + (Enter /opt/g09/l811.exe) + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + MOERI=1 MOERIx=1 NAtoms= 10 NAtomX= 10. + Discarding MO integrals. + MO basis two electron integral derivatives will not be stored on disk. + IAlg= 3 DoFC=T DoPWx=T Debug=F. + Frozen-core window: NFC= 6 NFV= 0. + Reordered first order wavefunction length = 4867200 + In DefCFB: NBatch= 1 ICI= 20 ICA= 78 LFMax= 39 + Large arrays: LIAPS= 59928960 LIARS= 16052400 words. + In StABat: MaxSiz= 15 MinSiz= 8 NAtomB= 7 + DoIAMN: NPSUse= 8. + Leave Link 811 at Tue Feb 24 16:14:59 2015, MaxMem= 655360000 cpu: 198.8 + (Enter /opt/g09/l804.exe) + Frozen-core window: NFC= 6 NFV= 0. + Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 20 LenV= 655012491 + LASXX= 8003395 LTotXX= 8003395 LenRXX= 8003395 + LTotAB= 8258670 MaxLAS= 9507960 LenRXY= 9507960 + NonZer= 16006790 LenScr= 24772608 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 42283963 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 20. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Complete sort for second half transformation. + Second half transformation complete. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8522199250D-01 E2= -0.3787090367D-01 + alpha-beta T2 = 0.4480565590D+00 E2= -0.2012592452D+00 + beta-beta T2 = 0.8522199250D-01 E2= -0.3787090367D-01 + E2(B2PLYPD) = -0.2770010526D+00 E(B2PLYPD) = -0.23058245226525D+03 + Leave Link 804 at Tue Feb 24 16:15:06 2015, MaxMem= 655360000 cpu: 43.8 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Computing MP2/KS-MP2 derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=1111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359896 using IRadAn= 0. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=12593896. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=6.03D-02 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.08D-03 Max=1.46D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=5.09D-04 Max=1.38D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=4.92D-04 Max=1.14D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=1.65D-04 Max=1.81D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=5.66D-05 Max=8.98D-04 + LinEq1: Iter= 6 NonCon= 1 RMS=2.76D-05 Max=5.60D-04 + LinEq1: Iter= 7 NonCon= 1 RMS=5.50D-06 Max=8.43D-05 + LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-06 Max=1.24D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=7.34D-07 Max=1.98D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=2.61D-07 Max=1.85D-06 + LinEq1: Iter= 11 NonCon= 1 RMS=6.56D-08 Max=1.50D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=1.37D-08 Max=2.36D-07 + LinEq1: Iter= 13 NonCon= 1 RMS=6.73D-09 Max=1.51D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=2.42D-09 Max=2.31D-08 + LinEq1: Iter= 15 NonCon= 1 RMS=4.23D-10 Max=5.30D-09 + LinEq1: Iter= 16 NonCon= 1 RMS=9.68D-11 Max=1.50D-09 + LinEq1: Iter= 17 NonCon= 0 RMS=3.26D-11 Max=4.30D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 16:15:16 2015, MaxMem= 655360000 cpu: 57.4 + (Enter /opt/g09/l1102.exe) + Use density number 2. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Tue Feb 24 16:15:16 2015, MaxMem= 655360000 cpu: 0.6 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for generalized density number 2 NAtomX= 10. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359816. + G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 16:15:25 2015, MaxMem= 655360000 cpu: 45.8 + (Enter /opt/g09/l1112.exe) + MP22nd: MDV= 655360000 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Generate precomputed XC quadrature information. + This link is doing NAtomX= 10 total of 33 degrees of freedom. + Using ON3 I/O method in MakUI. + Frozen-core window: NFC= 6 NFV= 0. + Using Ix for Sx. + Use MO integrals over full window. + Using OV2 memory method for fx*t*t/D, MaxI= 20 DoOO2=F NP= 8. + R2 and R3 integrals will be kept in memory, NReq= 24357052. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + DD1Dir will call FoFMem 1 times, MxPair= 990 + NAB= 400 NAA= 190 NBB= 0. + Symmetry is being used. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Discarding MO integrals. + Leave Link 1112 at Tue Feb 24 16:16:23 2015, MaxMem= 655360000 cpu: 312.3 + (Enter /opt/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.65781 -10.65702 -10.65456 -10.65451 -10.63151 + Alpha occ. eigenvalues -- -10.63148 -0.96109 -0.86081 -0.84040 -0.72191 + Alpha occ. eigenvalues -- -0.65720 -0.58021 -0.55059 -0.53634 -0.46816 + Alpha occ. eigenvalues -- -0.41671 -0.39819 -0.32062 -0.27203 -0.25854 + Alpha virt. eigenvalues -- -0.01887 0.00904 0.11313 0.15495 0.16680 + Alpha virt. eigenvalues -- 0.18700 0.20675 0.23754 0.25242 0.35426 + Alpha virt. eigenvalues -- 0.40632 0.44000 0.50205 0.55857 0.59117 + Alpha virt. eigenvalues -- 0.59335 0.61932 0.67284 0.67744 0.67815 + Alpha virt. eigenvalues -- 0.68004 0.71556 0.73187 0.74941 0.77476 + Alpha virt. eigenvalues -- 0.77620 0.80516 0.84700 0.90981 0.91284 + Alpha virt. eigenvalues -- 0.94915 0.97638 1.00846 1.01776 1.06633 + Alpha virt. eigenvalues -- 1.15289 1.18799 1.21166 1.28568 1.35241 + Alpha virt. eigenvalues -- 1.40196 1.47845 1.51948 1.54371 1.64790 + Alpha virt. eigenvalues -- 1.64873 1.66497 1.69944 1.79400 1.84298 + Alpha virt. eigenvalues -- 1.91083 1.97719 1.98740 2.01284 2.08070 + Alpha virt. eigenvalues -- 2.12428 2.26622 2.31516 2.34044 2.40417 + Alpha virt. eigenvalues -- 2.43930 2.45809 2.59124 2.63363 2.66203 + Alpha virt. eigenvalues -- 2.76593 2.81719 2.82659 2.99223 3.10902 + Alpha virt. eigenvalues -- 3.20346 3.43081 4.22862 4.30419 4.31301 + Alpha virt. eigenvalues -- 4.42021 4.54396 4.79186 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.042728 0.125551 -0.069369 0.003115 -0.018775 0.000414 + 2 C 0.125551 5.042724 -0.018777 0.000414 -0.069367 0.003115 + 3 C -0.069369 -0.018777 4.907134 0.368696 0.569711 -0.038986 + 4 H 0.003115 0.000414 0.368696 0.506141 -0.038984 -0.004574 + 5 C -0.018775 -0.069367 0.569711 -0.038984 4.907119 0.368697 + 6 H 0.000414 0.003115 -0.038986 -0.004574 0.368697 0.506143 + 7 C -0.034403 0.868571 -0.036821 0.003522 0.512509 -0.030033 + 8 C 0.868572 -0.034401 0.512507 -0.030033 -0.036818 0.003522 + 9 H -0.009008 0.348725 0.000340 -0.000001 0.002329 -0.000102 + 10 H 0.348725 -0.009007 0.002329 -0.000102 0.000340 -0.000001 + 7 8 9 10 + 1 C -0.034403 0.868572 -0.009008 0.348725 + 2 C 0.868571 -0.034401 0.348725 -0.009007 + 3 C -0.036821 0.512507 0.000340 0.002329 + 4 H 0.003522 -0.030033 -0.000001 -0.000102 + 5 C 0.512509 -0.036818 0.002329 0.000340 + 6 H -0.030033 0.003522 -0.000102 -0.000001 + 7 C 4.825938 -0.126192 -0.021794 0.001514 + 8 C -0.126192 4.825920 0.001513 -0.021794 + 9 H -0.021794 0.001513 0.454867 -0.002179 + 10 H 0.001514 -0.021794 -0.002179 0.454864 + Mulliken atomic charges: + 1 + 1 C -0.257550 + 2 C -0.257548 + 3 C -0.196763 + 4 H 0.191806 + 5 C -0.196761 + 6 H 0.191804 + 7 C 0.037189 + 8 C 0.037203 + 9 H 0.225309 + 10 H 0.225311 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.032239 + 2 C -0.032239 + 3 C -0.004957 + 5 C -0.004957 + 7 C 0.037189 + 8 C 0.037203 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C -0.032916 + 2 C -0.032902 + 3 C 0.097683 + 4 H 0.070833 + 5 C 0.097707 + 6 H 0.070829 + 7 C -0.305570 + 8 C -0.305551 + 9 H 0.169942 + 10 H 0.169947 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.137031 + 2 C 0.137040 + 3 C 0.168515 + 4 H 0.000000 + 5 C 0.168535 + 6 H 0.000000 + 7 C -0.305570 + 8 C -0.305551 + 9 H 0.000000 + 10 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 438.5392 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.4495 Y= 0.0002 Z= 0.0001 Tot= 0.4495 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -23.6358 YY= -37.0740 ZZ= -37.6692 + XY= -0.0008 XZ= 0.0004 YZ= 0.0002 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 9.1572 YY= -4.2810 ZZ= -4.8762 + XY= -0.0008 XZ= 0.0004 YZ= 0.0002 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 8.6992 YYY= 0.0013 ZZZ= 0.0000 XYY= -0.6800 + XXY= -0.0003 XXZ= 0.0005 XZZ= -0.6145 YZZ= 0.0001 + YYZ= 0.0001 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -229.8283 YYYY= -305.9995 ZZZZ= -39.7985 XXXY= -0.0004 + XXXZ= -0.0005 YYYX= -0.0058 YYYZ= -0.0094 ZZZX= -0.0032 + ZZZY= -0.0095 XXYY= -76.6813 XXZZ= -61.4730 YYZZ= -57.0715 + XXYZ= -0.0006 YYXZ= -0.0003 ZZXY= -0.0001 + N-N= 1.799843496261D+02 E-N=-8.941394100134D+02 KE= 2.286791024818D+02 + Exact polarizability: 74.336 0.000 71.847 0.001 0.004 21.151 + Approx polarizability: 114.542 0.002 134.322 0.002 0.008 27.320 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Feb 24 16:16:23 2015, MaxMem= 655360000 cpu: 2.4 + (Enter /opt/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 2. + R6Disp: Adding dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Tue Feb 24 16:16:24 2015, MaxMem= 655360000 cpu: 1.9 + (Enter /opt/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Feb 24 16:16:24 2015, MaxMem= 655360000 cpu: 0.0 + (Enter /opt/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Tue Feb 24 16:16:42 2015, MaxMem= 655360000 cpu: 98.5 + (Enter /opt/g09/l716.exe) + Dipole = 1.63309600D-01 4.73094561D-05 1.80485421D-05 + Polarizability= 7.43358194D+01 2.78972706D-04 7.18468450D+01 + 1.28446258D-03 3.73493916D-03 2.11511532D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -544.8235 0.0006 0.0008 0.0009 7.1637 8.2197 + Low frequencies --- 12.4465 341.2453 409.6317 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 1.8445966 15.3885863 10.3708254 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -544.8235 341.2453 409.6317 + Red. masses -- 11.2276 3.9313 3.0018 + Frc consts -- 1.9636 0.2697 0.2968 + IR Inten -- 3.4077 0.0000 2.4696 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.04 0.67 0.00 0.00 0.00 0.29 0.00 0.00 0.16 + 2 6 0.04 -0.67 0.00 0.00 0.00 -0.29 0.00 0.00 0.16 + 3 6 -0.06 -0.05 0.00 0.00 0.00 -0.17 0.00 0.00 0.05 + 4 1 -0.02 0.04 0.00 0.00 0.00 -0.28 0.00 0.00 0.64 + 5 6 -0.06 0.05 0.00 0.00 0.00 0.17 0.00 0.00 0.05 + 6 1 -0.02 -0.04 0.00 0.00 0.00 0.28 0.00 0.00 0.64 + 7 6 0.01 0.05 0.00 0.00 0.00 0.14 0.00 0.00 -0.25 + 8 6 0.01 -0.05 0.00 0.00 0.00 -0.14 0.00 0.00 -0.25 + 9 1 0.16 -0.09 0.00 0.00 0.00 -0.54 0.00 0.00 -0.06 + 10 1 0.16 0.09 0.00 0.00 0.00 0.54 0.00 0.00 -0.06 + 4 5 6 + A A A + Frequencies -- 411.4672 498.6397 572.2484 + Red. masses -- 6.2779 1.2487 4.7871 + Frc consts -- 0.6262 0.1829 0.9236 + IR Inten -- 62.1583 62.9283 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.26 0.29 0.00 0.00 0.00 -0.06 0.00 0.00 0.05 + 2 6 -0.26 0.29 0.00 0.00 0.00 -0.06 0.00 0.00 -0.05 + 3 6 0.12 -0.13 0.00 0.00 0.00 0.07 0.00 0.00 0.32 + 4 1 0.21 0.03 0.00 0.00 0.00 -0.11 0.00 0.00 0.48 + 5 6 -0.12 -0.13 0.00 0.00 0.00 0.07 0.00 0.00 -0.32 + 6 1 -0.21 0.03 0.00 0.00 0.00 -0.11 0.00 0.00 -0.48 + 7 6 -0.14 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 0.26 + 8 6 0.14 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.26 + 9 1 -0.22 0.41 0.00 0.00 0.00 0.69 0.00 0.00 -0.32 + 10 1 0.22 0.41 0.00 0.00 0.00 0.69 0.00 0.00 0.32 + 7 8 9 + A A A + Frequencies -- 622.8724 627.0015 718.7777 + Red. masses -- 9.1425 1.2765 1.4529 + Frc consts -- 2.0898 0.2957 0.4422 + IR Inten -- 4.9493 0.0000 60.7398 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.15 -0.08 0.00 0.00 0.00 -0.10 0.00 0.00 -0.05 + 2 6 0.15 0.08 0.00 0.00 0.00 0.10 0.00 0.00 -0.05 + 3 6 -0.22 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 -0.11 + 4 1 -0.04 0.32 0.00 0.00 0.00 0.03 0.00 0.00 0.65 + 5 6 -0.22 0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.11 + 6 1 -0.04 -0.32 0.00 0.00 0.00 -0.03 0.00 0.00 0.65 + 7 6 0.06 0.54 0.00 0.00 0.00 -0.03 0.00 0.00 0.08 + 8 6 0.06 -0.54 0.00 0.00 0.00 0.03 0.00 0.00 0.08 + 9 1 0.09 -0.13 0.00 0.00 0.00 -0.70 0.00 0.00 0.25 + 10 1 0.09 0.13 0.00 0.00 0.00 0.70 0.00 0.00 0.25 + 10 11 12 + A A A + Frequencies -- 737.2396 847.8142 920.0052 + Red. masses -- 6.2010 1.0314 1.1911 + Frc consts -- 1.9858 0.4368 0.5940 + IR Inten -- 99.6741 24.6309 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 + 2 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 + 3 6 -0.25 0.26 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.09 + 4 1 -0.24 0.27 0.00 0.00 0.03 0.00 0.00 0.00 0.70 + 5 6 0.25 0.26 0.00 -0.01 0.01 0.00 0.00 0.00 0.09 + 6 1 0.24 0.27 0.00 0.00 -0.03 0.00 0.00 0.00 -0.70 + 7 6 0.05 -0.32 0.00 0.02 0.01 0.00 0.00 0.00 0.01 + 8 6 -0.05 -0.32 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 + 9 1 0.10 0.35 0.00 0.15 0.69 0.00 0.00 0.00 0.05 + 10 1 -0.10 0.35 0.00 0.15 -0.69 0.00 0.00 0.00 -0.05 + 13 14 15 + A A A + Frequencies -- 956.9668 1037.8994 1116.1885 + Red. masses -- 1.2210 5.0612 2.1222 + Frc consts -- 0.6588 3.2123 1.5578 + IR Inten -- 10.6269 0.4522 11.4602 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.08 0.00 -0.17 0.02 0.00 -0.13 0.05 0.00 + 2 6 -0.01 0.08 0.00 -0.17 -0.02 0.00 0.13 0.05 0.00 + 3 6 -0.06 0.00 0.00 0.28 -0.17 0.00 0.14 0.02 0.00 + 4 1 -0.10 -0.07 0.00 0.13 -0.52 0.00 0.39 0.49 0.00 + 5 6 0.06 0.00 0.00 0.28 0.17 0.00 -0.14 0.02 0.00 + 6 1 0.10 -0.07 0.00 0.13 0.52 0.00 -0.39 0.49 0.00 + 7 6 0.00 -0.02 0.00 -0.10 0.20 0.00 0.07 -0.09 0.00 + 8 6 0.00 -0.02 0.00 -0.10 -0.20 0.00 -0.07 -0.09 0.00 + 9 1 -0.20 -0.66 0.00 -0.18 0.05 0.00 0.08 -0.23 0.00 + 10 1 0.20 -0.66 0.00 -0.18 -0.05 0.00 -0.08 -0.23 0.00 + 16 17 18 + A A A + Frequencies -- 1193.5442 1406.0698 1406.3707 + Red. masses -- 1.2512 4.7940 1.7660 + Frc consts -- 1.0501 5.5842 2.0579 + IR Inten -- 6.4433 1.3961 0.1165 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.06 0.01 0.00 -0.02 0.04 0.00 0.05 -0.02 0.00 + 2 6 -0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.05 -0.02 0.00 + 3 6 0.06 0.06 0.00 0.09 0.39 0.00 -0.14 -0.10 0.00 + 4 1 0.35 0.60 0.00 -0.36 -0.44 0.00 0.24 0.63 0.00 + 5 6 0.06 -0.06 0.00 0.09 -0.39 0.00 0.14 -0.10 0.00 + 6 1 0.35 -0.60 0.00 -0.36 0.43 0.00 -0.24 0.64 0.00 + 7 6 -0.02 0.02 0.00 -0.04 0.09 0.00 0.00 0.06 0.00 + 8 6 -0.02 -0.02 0.00 -0.04 -0.09 0.00 0.00 0.06 0.00 + 9 1 -0.06 0.00 0.00 0.00 0.08 0.00 -0.05 0.03 0.00 + 10 1 -0.06 0.00 0.00 0.00 -0.08 0.00 0.05 0.03 0.00 + 19 20 21 + A A A + Frequencies -- 1778.1936 1909.7094 3238.0965 + Red. masses -- 6.4776 7.7045 1.0863 + Frc consts -- 12.0677 16.5551 6.7110 + IR Inten -- 2.7226 0.7127 0.0921 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.29 -0.01 0.00 0.30 -0.08 0.00 0.00 0.00 0.00 + 2 6 0.29 0.01 0.00 -0.30 -0.08 0.00 0.00 0.00 0.00 + 3 6 0.06 -0.02 0.00 0.10 0.06 0.00 0.05 -0.03 0.00 + 4 1 0.13 0.07 0.00 0.06 -0.02 0.00 -0.62 0.33 0.00 + 5 6 0.06 0.02 0.00 -0.10 0.06 0.00 -0.05 -0.03 0.00 + 6 1 0.13 -0.07 0.00 -0.06 -0.02 0.00 0.62 0.33 0.00 + 7 6 -0.40 -0.02 0.00 0.44 0.02 0.00 0.00 0.00 0.00 + 8 6 -0.40 0.02 0.00 -0.44 0.02 0.00 0.00 0.00 0.00 + 9 1 0.46 0.14 0.00 -0.44 0.01 0.00 -0.01 0.00 0.00 + 10 1 0.46 -0.14 0.00 0.44 0.01 0.00 0.01 0.00 0.00 + 22 23 24 + A A A + Frequencies -- 3253.4738 3403.8510 3409.6395 + Red. masses -- 1.0943 1.1181 1.1163 + Frc consts -- 6.8248 7.6329 7.6465 + IR Inten -- 3.1999 2.7694 37.5181 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.07 0.01 0.00 0.07 0.01 0.00 + 2 6 0.00 0.00 0.00 -0.07 0.01 0.00 0.07 -0.01 0.00 + 3 6 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 1 0.62 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 1 0.62 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 + 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 + 9 1 0.00 0.00 0.00 0.68 -0.18 0.00 -0.68 0.18 0.00 + 10 1 0.00 0.00 0.00 -0.68 -0.17 0.00 -0.68 -0.18 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Molecular mass: 76.03130 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 313.59615 325.55865 639.15479 + X 1.00000 -0.00022 -0.00002 + Y 0.00022 1.00000 -0.00007 + Z 0.00002 0.00007 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.27620 0.26605 0.13551 + Rotational constants (GHZ): 5.75499 5.54352 2.82364 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 184326.3 (Joules/Mol) + 44.05504 (Kcal/Mol) + Warning -- explicit consideration of 5 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 490.98 589.37 592.01 717.43 823.34 + (Kelvin) 896.17 902.11 1034.16 1060.72 1219.81 + 1323.68 1376.86 1493.30 1605.94 1717.24 + 2023.02 2023.45 2558.42 2747.64 4658.89 + 4681.02 4897.38 4905.70 + + Zero-point correction= 0.070206 (Hartree/Particle) + Thermal correction to Energy= 0.075155 + Thermal correction to Enthalpy= 0.076099 + Thermal correction to Gibbs Free Energy= 0.042460 + Sum of electronic and zero-point Energies= -230.512246 + Sum of electronic and thermal Energies= -230.507297 + Sum of electronic and thermal Enthalpies= -230.506353 + Sum of electronic and thermal Free Energies= -230.539993 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 47.161 18.846 70.801 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 38.901 + Rotational 0.889 2.981 25.682 + Vibrational 45.383 12.884 6.218 + Vibration 1 0.721 1.593 1.206 + Vibration 2 0.774 1.449 0.928 + Vibration 3 0.775 1.445 0.921 + Vibration 4 0.854 1.253 0.662 + Vibration 5 0.928 1.091 0.500 + Q Log10(Q) Ln(Q) + Total Bot 0.295066D-19 -19.530080 -44.969671 + Total V=0 0.578691D+13 12.762447 29.386620 + Vib (Bot) 0.123830D-31 -31.907173 -73.468982 + Vib (Bot) 1 0.543711D+00 -0.264632 -0.609338 + Vib (Bot) 2 0.432025D+00 -0.364492 -0.839273 + Vib (Bot) 3 0.429506D+00 -0.367030 -0.845118 + Vib (Bot) 4 0.330001D+00 -0.481485 -1.108661 + Vib (Bot) 5 0.268351D+00 -0.571297 -1.315459 + Vib (V=0) 0.242859D+01 0.385354 0.887310 + Vib (V=0) 1 0.123866D+01 0.092953 0.214032 + Vib (V=0) 2 0.116079D+01 0.064754 0.149102 + Vib (V=0) 3 0.115915D+01 0.064139 0.147685 + Vib (V=0) 4 0.109908D+01 0.041030 0.094476 + Vib (V=0) 5 0.106746D+01 0.028352 0.065283 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.260582D+08 7.415944 17.075842 + Rotational 0.914428D+05 4.961149 11.423469 + + xxx + IR Spectrum + + 33 33 1 1 11 1 1 1 + 44 22 9 7 44 1 1 0 99 8 77 66 5 4 44 3 + 10 53 1 7 00 9 1 3 52 4 31 22 7 9 11 4 + 04 38 0 8 66 4 6 8 70 8 79 73 2 9 10 1 + + XX XX X X XX X X X X X XX X X XX + X X X X XX X X + X X XX X X + X X XX X X + X X XX X X + X XX X X + X XX X X + X XX X X + XX X X + XX X X + XX X X + XX X X + X X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000037490 0.000042668 0.000000009 + 2 6 -0.000042338 -0.000040031 0.000000228 + 3 6 -0.000001919 -0.000007643 -0.000002528 + 4 1 0.000000620 0.000000179 -0.000000760 + 5 6 -0.000000799 0.000007727 0.000001416 + 6 1 0.000000469 0.000000022 0.000000879 + 7 6 0.000041652 0.000002279 -0.000001435 + 8 6 0.000041819 -0.000005775 0.000002811 + 9 1 -0.000000834 0.000001750 0.000000041 + 10 1 -0.000001179 -0.000001176 -0.000000661 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000042668 RMS 0.000018523 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.113260D+01 + 2 -0.102656D-01 0.184031D-01 + 3 -0.402149D-04 0.000000D+00 0.483564D-01 + 4 -0.351803D-01 0.523272D-01 -0.313887D-05 0.113258D+01 + 5 -0.523034D-01 0.121430D+00 -0.797633D-05 0.101428D-01 0.184086D-01 + 6 0.439570D-05 -0.105883D-04 -0.172035D-01 -0.259271D-04 0.247465D-05 + 7 -0.581319D-01 0.251622D-01 0.000000D+00 -0.212997D-01 -0.251510D-01 + 8 -0.148940D-01 0.336613D-01 -0.244010D-05 -0.294523D-01 -0.432570D-01 + 9 0.264935D-05 -0.274523D-05 0.775258D-02 0.292318D-05 0.418471D-05 + 10 -0.472079D-02 -0.170465D-02 0.000000D+00 0.863568D-03 -0.626530D-03 + 11 -0.468545D-02 -0.189546D-02 0.000000D+00 0.725001D-04 0.333079D-03 + 12 0.000000D+00 0.000000D+00 -0.131802D-02 0.000000D+00 0.000000D+00 + 13 -0.212911D-01 0.251477D-01 -0.164864D-05 -0.581344D-01 -0.251500D-01 + 14 0.294498D-01 -0.432636D-01 0.309232D-05 0.149069D-01 0.336632D-01 + 15 -0.159535D-05 0.305943D-05 0.905861D-02 0.000000D+00 -0.155767D-05 + 16 0.863655D-03 0.626330D-03 0.000000D+00 -0.472011D-02 0.170505D-02 + 17 -0.724615D-04 0.333174D-03 0.000000D+00 0.468573D-02 -0.189622D-02 + 18 0.000000D+00 0.000000D+00 -0.285717D-02 0.000000D+00 0.000000D+00 + 19 0.328895D-01 -0.861508D-01 0.517784D-05 -0.670595D+00 -0.780692D-01 + 20 0.151214D-01 -0.391294D-01 0.239545D-05 -0.137925D+00 -0.335591D-01 + 21 -0.185008D-05 0.450928D-05 0.101835D-02 0.229063D-04 0.145439D-05 + 22 -0.670587D+00 0.781293D-01 0.153871D-04 0.329007D-01 0.861462D-01 + 23 0.137989D+00 -0.335745D-01 -0.393832D-05 -0.151327D-01 -0.391411D-01 + 24 0.100428D-04 -0.241421D-05 -0.331243D-01 0.000000D+00 0.106032D-05 + 25 0.800861D-04 -0.195470D-02 0.000000D+00 -0.376493D+00 0.813535D-01 + 26 0.108256D-01 -0.163201D-01 0.000000D+00 0.111202D+00 -0.396647D-01 + 27 0.000000D+00 0.104664D-05 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degrees. + Linear search not attempted -- first point. + TrRot= -0.000005 -0.000004 0.000003 0.000000 0.000001 0.000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -2.29368 -0.00004 0.00000 -0.00002 -0.00003 -2.29371 + Y1 -1.90133 0.00004 0.00000 0.00034 0.00033 -1.90100 + Z1 0.00019 0.00000 0.00000 0.00001 0.00002 0.00021 + X2 -2.29340 -0.00004 0.00000 -0.00006 -0.00007 -2.29347 + Y2 1.90158 -0.00004 0.00000 -0.00031 -0.00031 1.90127 + Z2 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00008 + X3 2.31492 0.00000 0.00000 0.00000 0.00000 2.31492 + Y3 -1.32315 -0.00001 0.00000 -0.00004 -0.00005 -1.32320 + Z3 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 + X4 4.12169 0.00000 0.00000 0.00003 0.00003 4.12172 + Y4 -2.28780 0.00000 0.00000 -0.00001 -0.00001 -2.28782 + Z4 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00007 + X5 2.31510 0.00000 0.00000 -0.00001 -0.00001 2.31509 + Y5 1.32287 0.00001 0.00000 0.00003 0.00002 1.32289 + Z5 -0.00016 0.00000 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,0.00004003,-0.00000023,0.00000192,0.00000764,0.00000253,-0.00000062,- + 0.00000018,0.00000076,0.00000080,-0.00000773,-0.00000142,-0.00000047,- + 0.00000002,-0.00000088,-0.00004165,-0.00000228,0.00000143,-0.00004182, + 0.00000578,-0.00000281,0.00000083,-0.00000175,-0.00000004,0.00000118,0 + .00000118,0.00000066\\\@ + + + + IN THIS SHORT LIFE + + THAT ONLY LASTS AN HOUR + + HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... + + + EMILY DICKINSON BOLTS OF MELODY NO. 521 + Job cpu time: 0 days 0 hours 17 minutes 2.2 seconds. + File lengths (MBytes): RWF= 672 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Feb 24 16:16:42 2015. diff --git a/gaussian/h-h-endiin-zzz-1b2-f-01-a-631s.log b/gaussian/h-h-endiin-zzz-1b2-f-01-a-631s.log new file mode 100644 index 0000000..cc1e9f1 --- /dev/null +++ b/gaussian/h-h-endiin-zzz-1b2-f-01-a-631s.log @@ -0,0 +1,1391 @@ + Entering Gaussian System, Link 0=g09 + Input=h-h-endiin-zzz-1b2-f01a-631s.gjf + Output=h-h-endiin-zzz-1b2-f01a-631s.log + Initial command: + /opt/g09/l1.exe /scratch/g09/Gau-14403.inp -scrdir=/scratch/g09/ + Entering Link 1 = /opt/g09/l1.exe PID= 14405. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 24-Feb-2015 + ****************************************** + %chk=h-h-endiin-zzz-1b2-f01a + %mem=5000MB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ---------------------------------------------------------------------- + #p freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=1.0 + 00 + ---------------------------------------------------------------------- + 1/10=4,30=1,38=1,111=298150,112=1000,113=1000000/1,3; + 2/12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3; + 4//1; + 5/5=2,38=5,98=1/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Tue Feb 24 16:23:37 2015, MaxMem= 655360000 cpu: 0.4 + (Enter /opt/g09/l101.exe) + --- + xxx + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -1.19931 -0.72601 -0.00103 + C -1.19894 0.72639 0.0009 + C 1.19898 -0.7263 -0.00058 + H 2.17 -1.20863 -0.00133 + C 1.19938 0.72586 0.00076 + H 2.17066 1.20768 0.00103 + C 0.00025 1.37512 -0.0015 + C -0.00034 -1.37503 0.00139 + H -2.17009 1.20854 0.00312 + H -2.17067 -1.20772 -0.00243 + + NAtoms= 10 NQM= 10 NQMF= 0 NMic= 0 NMicF= 0 NTot= 10. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 1 12 1 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 0 1 0 1 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 + Leave Link 101 at Tue Feb 24 16:23:37 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Feb 24 16:23:37 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.199313 -0.726013 -0.001026 + 2 6 0 -1.198941 0.726387 0.000898 + 3 6 0 1.198980 -0.726303 -0.000584 + 4 1 0 2.170003 -1.208633 -0.001334 + 5 6 0 1.199384 0.725863 0.000757 + 6 1 0 2.170655 1.207675 0.001028 + 7 6 0 0.000247 1.375122 -0.001496 + 8 6 0 -0.000341 -1.375033 0.001386 + 9 1 0 -2.170086 1.208544 0.003121 + 10 1 0 -2.170667 -1.207721 -0.002427 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.452401 0.000000 + 3 C 2.398293 2.803629 0.000000 + 4 H 3.403706 3.885111 1.084218 0.000000 + 5 C 2.803871 2.398325 1.452167 2.164343 0.000000 + 6 H 3.885336 3.403794 2.164353 2.416309 1.084209 + 7 C 2.419445 1.363420 2.419287 3.373964 1.363625 + 8 C 1.363366 2.419216 1.363534 2.176715 2.419319 + 9 H 2.164469 1.084252 3.885132 4.967810 3.403868 + 10 H 1.084239 2.164494 3.403864 4.340670 3.885357 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 2.176859 0.000000 + 8 C 3.373960 2.750157 0.000000 + 9 H 4.340742 2.176721 3.373821 0.000000 + 10 H 4.968020 3.374010 2.176769 2.416271 0.000000 + Stoichiometry C6H4 + Framework group C1[X(C6H4)] + Deg. of freedom 24 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.199313 -0.726013 -0.001026 + 2 6 0 -1.198941 0.726387 0.000898 + 3 6 0 1.198980 -0.726303 -0.000584 + 4 1 0 2.170003 -1.208633 -0.001334 + 5 6 0 1.199384 0.725863 0.000757 + 6 1 0 2.170655 1.207675 0.001028 + 7 6 0 0.000247 1.375122 -0.001496 + 8 6 0 -0.000341 -1.375033 0.001386 + 9 1 0 -2.170086 1.208544 0.003121 + 10 1 0 -2.170667 -1.207721 -0.002427 + --------------------------------------------------------------------- + Rotational constants (GHZ): 6.5998896 5.7421668 3.0706158 + Leave Link 202 at Tue Feb 24 16:23:38 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l301.exe) + Standard basis: 6-31G(d) (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 98 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions + 20 alpha electrons 20 beta electrons + nuclear repulsion energy 185.0971528056 Hartrees. + IExCor= 419 DFT=T Ex+Corr=B2PLYPD ExCW=0 ScaHFX= 0.530000 + ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0027927836 Hartrees. + Nuclear repulsion after empirical dispersion term = 185.0943600220 Hartrees. + Leave Link 301 at Tue Feb 24 16:23:38 2015, MaxMem= 655360000 cpu: 0.4 + (Enter /opt/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 98 RedAO= T NBF= 98 + NBsUse= 98 1.00D-06 NBFU= 98 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 618 NPtTot= 78028 NUsed= 82497 NTot= 82529 + NSgBfM= 98 98 98 98 98 NAtAll= 10 10. + Leave Link 302 at Tue Feb 24 16:23:38 2015, MaxMem= 655360000 cpu: 1.9 + (Enter /opt/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Feb 24 16:23:38 2015, MaxMem= 655360000 cpu: 0.5 + (Enter /opt/g09/l401.exe) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -230.887990666778 + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Tue Feb 24 16:23:39 2015, MaxMem= 655360000 cpu: 4.0 + (Enter /opt/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 82394 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=12817088. + IEnd= 130874 IEndB= 130874 NGot= 655360000 MDV= 643486915 + LenX= 643486915 LenY= 643476870 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -230.153247379699 + DIIS: error= 5.44D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -230.153247379699 IErMin= 1 ErrMin= 5.44D-02 + ErrMax= 5.44D-02 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 1.47D-01 + IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.145 Goal= None Shift= 0.000 + GapD= 0.145 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.72D-03 MaxDP=1.36D-01 OVMax= 1.25D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -230.235613464199 Delta-E= -0.082366084500 Rises=F Damp=T + DIIS: error= 1.47D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -230.235613464199 IErMin= 2 ErrMin= 1.47D-02 + ErrMax= 1.47D-02 EMaxC= 1.00D-01 BMatC= 1.61D-02 BMatP= 1.47D-01 + IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 + Coeff-Com: -0.253D+00 0.125D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.216D+00 0.122D+01 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=2.37D-03 MaxDP=3.68D-02 DE=-8.24D-02 OVMax= 5.69D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -230.306804482412 Delta-E= -0.071191018213 Rises=F Damp=F + DIIS: error= 4.44D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -230.306804482412 IErMin= 3 ErrMin= 4.44D-03 + ErrMax= 4.44D-03 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 1.61D-02 + IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02 + Coeff-Com: -0.861D-01 0.233D+00 0.853D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.822D-01 0.223D+00 0.859D+00 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=4.27D-04 MaxDP=5.89D-03 DE=-7.12D-02 OVMax= 1.40D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -230.307517760479 Delta-E= -0.000713278067 Rises=F Damp=F + DIIS: error= 2.43D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -230.307517760479 IErMin= 4 ErrMin= 2.43D-03 + ErrMax= 2.43D-03 EMaxC= 1.00D-01 BMatC= 3.59D-04 BMatP= 1.11D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 + Coeff-Com: -0.242D-01 0.421D-01 0.397D+00 0.586D+00 + Coeff-En: 0.000D+00 0.000D+00 0.196D+00 0.804D+00 + Coeff: -0.236D-01 0.410D-01 0.392D+00 0.591D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=2.14D-04 MaxDP=3.35D-03 DE=-7.13D-04 OVMax= 5.97D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -230.307867004837 Delta-E= -0.000349244358 Rises=F Damp=F + DIIS: error= 3.63D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -230.307867004837 IErMin= 5 ErrMin= 3.63D-04 + ErrMax= 3.63D-04 EMaxC= 1.00D-01 BMatC= 8.02D-06 BMatP= 3.59D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03 + Coeff-Com: -0.164D-02-0.137D-02 0.587D-01 0.176D+00 0.769D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.163D-02-0.137D-02 0.585D-01 0.175D+00 0.769D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=3.47D-05 MaxDP=3.76D-04 DE=-3.49D-04 OVMax= 9.11D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -230.307874917562 Delta-E= -0.000007912725 Rises=F Damp=F + DIIS: error= 3.70D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -230.307874917562 IErMin= 6 ErrMin= 3.70D-05 + ErrMax= 3.70D-05 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 8.02D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.123D-02-0.186D-02-0.172D-01-0.349D-01-0.104D+00 0.116D+01 + Coeff: 0.123D-02-0.186D-02-0.172D-01-0.349D-01-0.104D+00 0.116D+01 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=9.72D-06 MaxDP=1.54D-04 DE=-7.91D-06 OVMax= 4.35D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -230.307884181132 Delta-E= -0.000009263569 Rises=F Damp=F + DIIS: error= 9.77D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -230.307884181132 IErMin= 1 ErrMin= 9.77D-05 + ErrMax= 9.77D-05 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 2.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=9.72D-06 MaxDP=1.54D-04 DE=-9.26D-06 OVMax= 1.62D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -230.307880849520 Delta-E= 0.000003331611 Rises=F Damp=F + DIIS: error= 3.62D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -230.307884181132 IErMin= 1 ErrMin= 9.77D-05 + ErrMax= 3.62D-04 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 2.35D-07 + IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01 + Coeff-Com: 0.786D+00 0.214D+00 + Coeff-En: 0.863D+00 0.137D+00 + Coeff: 0.836D+00 0.164D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.28D-05 MaxDP=2.95D-04 DE= 3.33D-06 OVMax= 9.83D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -230.307884280376 Delta-E= -0.000003430856 Rises=F Damp=F + DIIS: error= 8.31D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -230.307884280376 IErMin= 3 ErrMin= 8.31D-05 + ErrMax= 8.31D-05 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 2.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.537D-01-0.333D+00 0.139D+01 + Coeff: -0.537D-01-0.333D+00 0.139D+01 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=3.94D-06 MaxDP=8.84D-05 DE=-3.43D-06 OVMax= 2.93D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -230.307884477166 Delta-E= -0.000000196790 Rises=F Damp=F + DIIS: error= 3.80D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -230.307884477166 IErMin= 4 ErrMin= 3.80D-06 + ErrMax= 3.80D-06 EMaxC= 1.00D-01 BMatC= 8.34D-10 BMatP= 1.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.827D-01-0.201D+00 0.777D+00 0.507D+00 + Coeff: -0.827D-01-0.201D+00 0.777D+00 0.507D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=4.47D-07 MaxDP=5.92D-06 DE=-1.97D-07 OVMax= 3.45D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -230.307884479459 Delta-E= -0.000000002293 Rises=F Damp=F + DIIS: error= 3.13D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -230.307884479459 IErMin= 5 ErrMin= 3.13D-06 + ErrMax= 3.13D-06 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 8.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.583D-01 0.265D+00-0.109D+01-0.178D+00 0.194D+01 + Coeff: 0.583D-01 0.265D+00-0.109D+01-0.178D+00 0.194D+01 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=1.91D-05 DE=-2.29D-09 OVMax= 1.05D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -230.307884482553 Delta-E= -0.000000003095 Rises=F Damp=F + DIIS: error= 1.00D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -230.307884482553 IErMin= 6 ErrMin= 1.00D-06 + ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 1.64D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D-01 0.994D-01-0.396D+00-0.146D+00 0.413D+00 0.999D+00 + Coeff: 0.312D-01 0.994D-01-0.396D+00-0.146D+00 0.413D+00 0.999D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=3.79D-07 MaxDP=6.56D-06 DE=-3.09D-09 OVMax= 3.60D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -230.307884482884 Delta-E= -0.000000000331 Rises=F Damp=F + DIIS: error= 3.02D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -230.307884482884 IErMin= 7 ErrMin= 3.02D-07 + ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 2.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.202D-04-0.184D-01 0.803D-01-0.184D-01-0.253D+00 0.378D+00 + Coeff-Com: 0.831D+00 + Coeff: -0.202D-04-0.184D-01 0.803D-01-0.184D-01-0.253D+00 0.378D+00 + Coeff: 0.831D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=1.91D-06 DE=-3.31D-10 OVMax= 1.05D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -230.307884482916 Delta-E= -0.000000000032 Rises=F Damp=F + DIIS: error= 1.27D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -230.307884482916 IErMin= 8 ErrMin= 1.27D-07 + ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 4.63D-13 BMatP= 5.76D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.366D-02-0.157D-01 0.643D-01 0.976D-02-0.116D+00-0.446D-02 + Coeff-Com: 0.224D+00 0.842D+00 + Coeff: -0.366D-02-0.157D-01 0.643D-01 0.976D-02-0.116D+00-0.446D-02 + Coeff: 0.224D+00 0.842D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=2.67D-08 MaxDP=4.33D-07 DE=-3.19D-11 OVMax= 2.43D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -230.307884482917 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 4.90D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -230.307884482917 IErMin= 9 ErrMin= 4.90D-08 + ErrMax= 4.90D-08 EMaxC= 1.00D-01 BMatC= 8.49D-14 BMatP= 4.63D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.745D-03-0.187D-02 0.734D-02 0.492D-02 0.832D-03-0.528D-01 + Coeff-Com: -0.515D-01 0.295D+00 0.799D+00 + Coeff: -0.745D-03-0.187D-02 0.734D-02 0.492D-02 0.832D-03-0.528D-01 + Coeff: -0.515D-01 0.295D+00 0.799D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=6.52D-09 MaxDP=7.74D-08 DE=-7.39D-13 OVMax= 3.51D-07 + + SCF Done: E(RB2PLYPD) = -230.307884483 A.U. after 15 cycles + Convg = 0.6521D-08 -V/T = 2.0070 + KE= 2.287005366287D+02 PE=-9.041736594093D+02 EE= 2.600708782757D+02 + Leave Link 502 at Tue Feb 24 16:23:48 2015, MaxMem= 655360000 cpu: 43.6 + (Enter /opt/g09/l801.exe) + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.16D-04 + Largest core mixing into a valence orbital is 2.81D-05 + Range of M.O.s used for correlation: 7 98 + NBasis= 98 NAE= 20 NBE= 20 NFC= 6 NFV= 0 + NROrb= 92 NOA= 14 NOB= 14 NVA= 78 NVB= 78 + Leave Link 801 at Tue Feb 24 16:23:48 2015, MaxMem= 655360000 cpu: 2.1 + (Enter /opt/g09/l906.exe) + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Frozen-core derivative calculation, NFC= 6 NFV= 0. + FulOut=F Deriv=T AODrv=T NAtomX= 10 + MMem= 0 MDisk= 14 MDiskD= 14 + W3Min= 192080 MinDsk= 613843 NBas6D= 98 + NBas2D= 5013 NTT= 4851 LW2= 3000000 + MDV= 655235062 MDiskM= 92578 NBas2p= 5010 + Disk-based method using ON**2 memory for 14 occupieds at a time. + Permanent disk used for amplitudes= 3004170 words. + Estimated scratch disk usage= 26617100 words. + IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 + Actual scratch disk usage= 24300300 words. + JobTyp=1 Pass 1: I= 7 to 20 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1059650371D+00 E2= -0.4160861591D-01 + alpha-beta T2 = 0.7050869863D+00 E2= -0.2212621030D+00 + beta-beta T2 = 0.1059650371D+00 E2= -0.4160861591D-01 + The integrals were generated 1 times. + E2(B2PLYPD) = -0.3044793348D+00 E(B2PLYPD) = -0.23061236381775D+03 + Leave Link 906 at Tue Feb 24 16:24:11 2015, MaxMem= 655360000 cpu: 118.1 + (Enter /opt/g09/l1101.exe) + Using compressed Sx but separate Hx and Fx, NAtomX= 10. + Will process 11 centers per pass. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Tue Feb 24 16:24:11 2015, MaxMem= 655360000 cpu: 1.8 + (Enter /opt/g09/l1102.exe) + Leave Link 1102 at Tue Feb 24 16:24:11 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 10. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359816. + G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 16:24:19 2015, MaxMem= 655360000 cpu: 43.3 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=1111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359896 using IRadAn= 2. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=12591558. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations simultaneously, MaxMat= 0. + There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 30 vectors produced by pass 0 Test12= 4.73D-15 3.03D-09 XBig12= 3.85D+02 1.84D+01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 4.73D-15 3.03D-09 XBig12= 1.25D+02 5.12D+00. + 30 vectors produced by pass 2 Test12= 4.73D-15 3.03D-09 XBig12= 1.78D+00 4.27D-01. + 30 vectors produced by pass 3 Test12= 4.73D-15 3.03D-09 XBig12= 2.21D-02 4.53D-02. + 30 vectors produced by pass 4 Test12= 4.73D-15 3.03D-09 XBig12= 1.66D-04 3.32D-03. + 30 vectors produced by pass 5 Test12= 4.73D-15 3.03D-09 XBig12= 4.83D-07 1.40D-04. + 20 vectors produced by pass 6 Test12= 4.73D-15 3.03D-09 XBig12= 1.40D-09 1.07D-05. + 4 vectors produced by pass 7 Test12= 4.73D-15 3.03D-09 XBig12= 2.98D-12 4.11D-07. + 1 vectors produced by pass 8 Test12= 4.73D-15 3.03D-09 XBig12= 4.34D-15 1.64D-08. + Inverted reduced A of dimension 205 with in-core refinement. + FullF1: Do perturbations 1 to 33. + Saving first derivative matrices. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 16:24:31 2015, MaxMem= 655360000 cpu: 68.2 + (Enter /opt/g09/l811.exe) + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + MOERI=1 MOERIx=1 NAtoms= 10 NAtomX= 10. + Discarding MO integrals. + MO basis two electron integral derivatives will not be stored on disk. + IAlg= 3 DoFC=T DoPWx=T Debug=F. + Frozen-core window: NFC= 6 NFV= 0. + Reordered first order wavefunction length = 4867200 + In DefCFB: NBatch= 1 ICI= 20 ICA= 78 LFMax= 39 + Large arrays: LIAPS= 59928960 LIARS= 16052400 words. + In StABat: MaxSiz= 15 MinSiz= 8 NAtomB= 7 + DoIAMN: NPSUse= 8. + Leave Link 811 at Tue Feb 24 16:25:10 2015, MaxMem= 655360000 cpu: 205.3 + (Enter /opt/g09/l804.exe) + Frozen-core window: NFC= 6 NFV= 0. + Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 20 LenV= 655012046 + LASXX= 8003395 LTotXX= 8003395 LenRXX= 8003395 + LTotAB= 8258670 MaxLAS= 9507960 LenRXY= 9507960 + NonZer= 16006790 LenScr= 24772608 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 42283963 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 20. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Complete sort for second half transformation. + Second half transformation complete. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1059650371D+00 E2= -0.4160861591D-01 + alpha-beta T2 = 0.7050869863D+00 E2= -0.2212621030D+00 + beta-beta T2 = 0.1059650371D+00 E2= -0.4160861591D-01 + E2(B2PLYPD) = -0.3044793348D+00 E(B2PLYPD) = -0.23061236381775D+03 + Leave Link 804 at Tue Feb 24 16:25:36 2015, MaxMem= 655360000 cpu: 126.4 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Computing MP2/KS-MP2 derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=1111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359896 using IRadAn= 0. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=12593896. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=4.54D-03 Max=1.02D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=1.75D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=5.31D-03 + LinEq1: Iter= 3 NonCon= 1 RMS=1.14D-04 Max=2.30D-03 + LinEq1: Iter= 4 NonCon= 1 RMS=1.88D-04 Max=5.89D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=1.43D-04 Max=3.33D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=6.88D-05 Max=1.46D-03 + LinEq1: Iter= 7 NonCon= 1 RMS=2.74D-05 Max=4.50D-04 + LinEq1: Iter= 8 NonCon= 1 RMS=4.18D-06 Max=5.08D-05 + LinEq1: Iter= 9 NonCon= 1 RMS=2.88D-06 Max=5.58D-05 + LinEq1: Iter= 10 NonCon= 1 RMS=8.31D-07 Max=1.01D-05 + LinEq1: Iter= 11 NonCon= 1 RMS=1.72D-07 Max=3.64D-06 + LinEq1: Iter= 12 NonCon= 1 RMS=6.42D-08 Max=1.38D-06 + LinEq1: Iter= 13 NonCon= 1 RMS=3.75D-08 Max=5.88D-07 + LinEq1: Iter= 14 NonCon= 1 RMS=8.46D-09 Max=1.68D-07 + LinEq1: Iter= 15 NonCon= 1 RMS=2.38D-09 Max=3.70D-08 + LinEq1: Iter= 16 NonCon= 1 RMS=1.20D-09 Max=2.06D-08 + LinEq1: Iter= 17 NonCon= 1 RMS=4.78D-10 Max=9.77D-09 + LinEq1: Iter= 18 NonCon= 1 RMS=8.76D-11 Max=1.58D-09 + LinEq1: Iter= 19 NonCon= 0 RMS=1.34D-11 Max=1.51D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 16:25:46 2015, MaxMem= 655360000 cpu: 60.9 + (Enter /opt/g09/l1102.exe) + Use density number 2. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Tue Feb 24 16:25:46 2015, MaxMem= 655360000 cpu: 0.4 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for generalized density number 2 NAtomX= 10. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359816. + G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 16:25:53 2015, MaxMem= 655360000 cpu: 44.9 + (Enter /opt/g09/l1112.exe) + MP22nd: MDV= 655360000 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Generate precomputed XC quadrature information. + This link is doing NAtomX= 10 total of 33 degrees of freedom. + Using ON3 I/O method in MakUI. + Frozen-core window: NFC= 6 NFV= 0. + Using Ix for Sx. + Use MO integrals over full window. + Using OV2 memory method for fx*t*t/D, MaxI= 20 DoOO2=F NP= 8. + R2 and R3 integrals will be kept in memory, NReq= 24357052. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + DD1Dir will call FoFMem 1 times, MxPair= 990 + NAB= 400 NAA= 190 NBB= 0. + Symmetry is being used. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Discarding MO integrals. + Leave Link 1112 at Tue Feb 24 16:26:47 2015, MaxMem= 655360000 cpu: 281.1 + (Enter /opt/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.65687 -10.65685 -10.65632 -10.65628 -10.64436 + Alpha occ. eigenvalues -- -10.64432 -0.98527 -0.86785 -0.85192 -0.71097 + Alpha occ. eigenvalues -- -0.67775 -0.54970 -0.54562 -0.53472 -0.48667 + Alpha occ. eigenvalues -- -0.44241 -0.43239 -0.29837 -0.29522 -0.23767 + Alpha virt. eigenvalues -- -0.09045 0.03068 0.07539 0.16851 0.19069 + Alpha virt. eigenvalues -- 0.21671 0.23423 0.24355 0.33408 0.35116 + Alpha virt. eigenvalues -- 0.39347 0.42516 0.52271 0.55727 0.60495 + Alpha virt. eigenvalues -- 0.60863 0.66612 0.67466 0.68097 0.68250 + Alpha virt. eigenvalues -- 0.68486 0.69600 0.71206 0.74582 0.74611 + Alpha virt. eigenvalues -- 0.76769 0.77523 0.84099 0.86296 0.92397 + Alpha virt. eigenvalues -- 0.95171 0.96358 1.01219 1.02109 1.06291 + Alpha virt. eigenvalues -- 1.06489 1.17748 1.22559 1.25918 1.28924 + Alpha virt. eigenvalues -- 1.35323 1.49174 1.52025 1.57445 1.61087 + Alpha virt. eigenvalues -- 1.61860 1.63901 1.66171 1.83689 1.89338 + Alpha virt. eigenvalues -- 1.90268 1.95482 2.08403 2.16560 2.20669 + Alpha virt. eigenvalues -- 2.24022 2.26734 2.28968 2.30393 2.36741 + Alpha virt. eigenvalues -- 2.45601 2.49698 2.58606 2.64188 2.75141 + Alpha virt. eigenvalues -- 2.79256 2.79477 2.81669 2.84402 2.92021 + Alpha virt. eigenvalues -- 3.18454 3.47581 4.22488 4.24923 4.27389 + Alpha virt. eigenvalues -- 4.46816 4.48668 4.81250 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.947106 0.440103 -0.076486 0.003937 -0.023044 0.000267 + 2 C 0.440103 4.947192 -0.023045 0.000267 -0.076478 0.003936 + 3 C -0.076486 -0.023045 4.947110 0.360079 0.440371 -0.032515 + 4 H 0.003937 0.000267 0.360079 0.492221 -0.032509 -0.006305 + 5 C -0.023044 -0.076478 0.440371 -0.032509 4.947093 0.360090 + 6 H 0.000267 0.003936 -0.032515 -0.006305 0.360090 0.492224 + 7 C -0.045400 0.646169 -0.045419 0.003570 0.645891 -0.024278 + 8 C 0.646168 -0.045435 0.645925 -0.024282 -0.045417 0.003569 + 9 H -0.032507 0.360071 0.000267 -0.000001 0.003935 -0.000143 + 10 H 0.360078 -0.032502 0.003935 -0.000143 0.000267 -0.000001 + 7 8 9 10 + 1 C -0.045400 0.646168 -0.032507 0.360078 + 2 C 0.646169 -0.045435 0.360071 -0.032502 + 3 C -0.045419 0.645925 0.000267 0.003935 + 4 H 0.003570 -0.024282 -0.000001 -0.000143 + 5 C 0.645891 -0.045417 0.003935 0.000267 + 6 H -0.024278 0.003569 -0.000143 -0.000001 + 7 C 4.969944 -0.163861 -0.024272 0.003567 + 8 C -0.163861 4.969886 0.003568 -0.024277 + 9 H -0.024272 0.003568 0.492214 -0.006306 + 10 H 0.003567 -0.024277 -0.006306 0.492194 + Mulliken atomic charges: + 1 + 1 C -0.220222 + 2 C -0.220281 + 3 C -0.220222 + 4 H 0.203165 + 5 C -0.220199 + 6 H 0.203156 + 7 C 0.034088 + 8 C 0.034156 + 9 H 0.203173 + 10 H 0.203187 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.017035 + 2 C -0.017108 + 3 C -0.017057 + 5 C -0.017044 + 7 C 0.034088 + 8 C 0.034156 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C -0.088684 + 2 C -0.089080 + 3 C -0.088676 + 4 H 0.074662 + 5 C -0.088917 + 6 H 0.074695 + 7 C 0.028405 + 8 C 0.028210 + 9 H 0.074693 + 10 H 0.074691 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.013993 + 2 C -0.014387 + 3 C -0.014014 + 4 H 0.000000 + 5 C -0.014222 + 6 H 0.000000 + 7 C 0.028405 + 8 C 0.028210 + 9 H 0.000000 + 10 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 412.1392 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0001 Y= -0.0012 Z= 0.0003 Tot= 0.0012 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -25.4111 YY= -37.2498 ZZ= -37.6030 + XY= -0.0020 XZ= -0.0024 YZ= 0.0357 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 8.0102 YY= -3.8285 ZZ= -4.1817 + XY= -0.0020 XZ= -0.0024 YZ= 0.0357 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0042 YYY= -0.0074 ZZZ= 0.0004 XYY= 0.0015 + XXY= -0.0013 XXZ= 0.0020 XZZ= 0.0004 YZZ= -0.0005 + YYZ= 0.0008 XYZ= -0.0089 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -235.1701 YYYY= -276.8295 ZZZZ= -39.7986 XXXY= 0.0003 + XXXZ= -0.0134 YYYX= -0.0168 YYYZ= 0.1646 ZZZX= -0.0027 + ZZZY= 0.0355 XXYY= -74.4262 XXZZ= -59.7155 YYZZ= -52.0419 + XXYZ= 0.0472 YYXZ= -0.0047 ZZXY= -0.0005 + N-N= 1.850943600220D+02 E-N=-9.041736576699D+02 KE= 2.287005366287D+02 + Exact polarizability: 71.566 -0.002 53.836 -0.001 -0.045 20.687 + Approx polarizability: 101.816 0.038 281.019 -0.002 -0.128 27.520 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Feb 24 16:26:47 2015, MaxMem= 655360000 cpu: 2.5 + (Enter /opt/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 2. + R6Disp: Adding dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Tue Feb 24 16:26:48 2015, MaxMem= 655360000 cpu: 2.2 + (Enter /opt/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Feb 24 16:26:48 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Tue Feb 24 16:27:07 2015, MaxMem= 655360000 cpu: 99.3 + (Enter /opt/g09/l716.exe) + Dipole =-5.55489715D-05 1.44226032D-05 1.07809311D-04 + Polarizability= 7.15658399D+01-2.48835266D-03 5.38359668D+01 + -5.61437045D-04-4.54303599D-02 2.06868741D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -12.7734 -0.0008 -0.0007 -0.0005 9.9948 11.5962 + Low frequencies --- 455.9113 473.6790 561.6018 + Diagonal vibrational polarizability: + 0.3464197 0.4086424 6.1135771 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 455.9113 473.6790 561.6016 + Red. masses -- 3.6661 2.8549 6.9368 + Frc consts -- 0.4490 0.3774 1.2890 + IR Inten -- 0.0001 20.7895 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.25 0.00 0.00 0.09 0.25 0.25 0.00 + 2 6 0.00 0.00 -0.25 0.00 0.00 0.09 -0.25 0.25 0.00 + 3 6 0.00 0.00 -0.25 0.00 0.00 0.09 0.25 -0.25 0.00 + 4 1 0.00 0.00 -0.44 0.00 0.00 0.46 0.33 -0.09 0.00 + 5 6 0.00 0.00 0.25 0.00 0.00 0.09 -0.25 -0.25 0.00 + 6 1 0.00 0.00 0.44 0.00 0.00 0.46 -0.33 -0.09 0.00 + 7 6 0.00 0.00 0.00 0.00 0.00 -0.26 -0.14 0.00 0.00 + 8 6 0.00 0.00 0.00 0.00 0.00 -0.26 0.14 0.00 0.00 + 9 1 0.00 0.00 -0.44 0.00 0.00 0.46 -0.33 0.09 0.00 + 10 1 0.00 0.00 0.44 0.00 0.00 0.46 0.33 0.09 0.00 + 4 5 6 + A A A + Frequencies -- 705.2813 751.1095 752.3629 + Red. masses -- 7.4037 1.4770 11.7628 + Frc consts -- 2.1698 0.4910 3.9230 + IR Inten -- 0.0000 75.8877 0.0074 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.23 -0.03 0.00 0.00 0.00 0.09 0.00 0.01 0.39 + 2 6 0.23 0.03 0.00 0.00 0.00 0.08 0.00 -0.01 -0.39 + 3 6 -0.23 -0.03 0.00 0.00 0.00 0.09 0.00 0.01 0.39 + 4 1 -0.06 0.32 0.00 0.00 0.00 -0.49 0.00 0.00 0.09 + 5 6 -0.23 0.03 0.00 0.00 0.00 0.08 0.00 -0.01 -0.39 + 6 1 -0.06 -0.32 0.00 0.00 0.00 -0.49 0.00 0.00 -0.06 + 7 6 0.00 0.43 0.00 0.00 0.00 -0.08 0.00 0.01 0.43 + 8 6 0.00 -0.43 0.00 0.00 0.00 -0.09 0.00 -0.01 -0.42 + 9 1 0.06 -0.32 0.00 0.00 0.00 -0.49 0.00 0.00 -0.06 + 10 1 0.06 0.32 0.00 0.00 0.00 -0.49 0.00 0.00 0.09 + 7 8 9 + A A A + Frequencies -- 888.1277 898.6106 912.8551 + Red. masses -- 1.2561 1.0862 1.2456 + Frc consts -- 0.5837 0.5168 0.6116 + IR Inten -- 0.0001 0.0000 0.0008 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.07 + 2 6 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.07 + 3 6 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.07 + 4 1 0.00 0.00 -0.49 0.00 0.00 0.50 0.00 0.00 -0.49 + 5 6 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.07 + 6 1 0.00 0.00 -0.50 0.00 0.00 -0.50 0.00 0.00 0.49 + 7 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 + 8 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 + 9 1 0.00 0.00 0.49 0.00 0.00 -0.50 0.00 0.00 -0.50 + 10 1 0.00 0.00 0.50 0.00 0.00 0.50 0.00 0.00 0.50 + 10 11 12 + A A A + Frequencies -- 996.6847 1012.0587 1013.5459 + Red. masses -- 5.8148 7.4416 3.1255 + Frc consts -- 3.4033 4.4908 1.8917 + IR Inten -- 0.0000 10.7238 0.2761 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.19 -0.23 0.00 -0.27 -0.15 0.00 -0.03 -0.21 0.00 + 2 6 -0.19 0.23 0.00 0.28 -0.15 0.00 -0.02 0.21 0.00 + 3 6 0.19 -0.22 0.00 0.28 -0.15 0.00 -0.03 0.22 0.00 + 4 1 0.16 -0.33 0.00 0.31 -0.07 0.00 0.07 0.45 0.00 + 5 6 0.19 0.22 0.00 -0.28 -0.15 0.00 -0.03 -0.22 0.00 + 6 1 0.16 0.33 0.00 -0.32 -0.06 0.00 0.07 -0.45 0.00 + 7 6 0.00 0.22 0.00 0.00 0.31 0.00 0.04 0.00 0.00 + 8 6 0.00 -0.22 0.00 0.00 0.31 0.00 0.04 0.00 0.00 + 9 1 -0.15 0.35 0.00 0.31 -0.07 0.00 0.08 0.44 0.00 + 10 1 -0.15 -0.35 0.00 -0.32 -0.06 0.00 0.08 -0.44 0.00 + 13 14 15 + A A A + Frequencies -- 1089.1366 1173.7039 1181.3921 + Red. masses -- 1.5797 1.2886 1.3993 + Frc consts -- 1.1041 1.0459 1.1507 + IR Inten -- 3.3223 0.0000 17.2315 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.07 -0.03 0.00 0.07 -0.03 0.00 -0.03 0.09 0.00 + 2 6 -0.07 -0.03 0.00 0.07 0.03 0.00 -0.03 -0.09 0.00 + 3 6 -0.07 -0.03 0.00 -0.07 -0.03 0.00 -0.03 -0.09 0.00 + 4 1 -0.26 -0.41 0.00 -0.26 -0.42 0.00 0.22 0.44 0.00 + 5 6 0.07 -0.03 0.00 -0.07 0.03 0.00 -0.03 0.09 0.00 + 6 1 0.26 -0.41 0.00 -0.26 0.42 0.00 0.22 -0.44 0.00 + 7 6 0.00 0.12 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 + 8 6 0.00 0.12 0.00 0.00 0.03 0.00 0.02 0.00 0.00 + 9 1 -0.26 -0.41 0.00 0.26 0.42 0.00 0.22 0.44 0.00 + 10 1 0.26 -0.41 0.00 0.26 -0.42 0.00 0.22 -0.44 0.00 + 16 17 18 + A A A + Frequencies -- 1275.4045 1296.4263 1445.2131 + Red. masses -- 1.1865 4.1966 2.3954 + Frc consts -- 1.1371 4.1557 2.9477 + IR Inten -- 0.0000 0.0002 3.7520 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 0.03 0.00 -0.10 0.21 0.00 -0.12 0.10 0.00 + 2 6 0.02 0.03 0.00 -0.10 -0.21 0.00 0.12 0.10 0.00 + 3 6 -0.02 -0.03 0.00 0.10 0.21 0.00 0.12 0.10 0.00 + 4 1 0.21 0.45 0.00 -0.17 -0.38 -0.01 -0.13 -0.45 0.00 + 5 6 0.02 -0.03 0.00 0.10 -0.21 0.00 -0.12 0.10 0.00 + 6 1 -0.21 0.45 0.00 -0.17 0.38 0.01 0.13 -0.45 0.00 + 7 6 0.07 0.00 0.00 0.00 0.18 0.00 0.00 -0.12 0.00 + 8 6 -0.07 0.00 0.00 0.00 -0.18 0.00 0.00 -0.12 0.00 + 9 1 -0.21 -0.45 0.00 0.17 0.38 0.01 -0.13 -0.45 0.00 + 10 1 0.21 -0.45 0.00 0.17 -0.38 -0.01 0.13 -0.45 0.00 + 19 20 21 + A A A + Frequencies -- 1458.9008 1673.7044 3236.7767 + Red. masses -- 6.4835 9.2716 1.0892 + Frc consts -- 8.1304 15.3025 6.7235 + IR Inten -- 0.5447 0.0000 1.1604 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.19 -0.02 0.00 0.25 -0.14 0.00 0.04 0.02 0.00 + 2 6 0.19 0.03 0.00 -0.25 -0.14 0.00 -0.04 0.02 0.00 + 3 6 0.19 0.02 0.00 0.25 0.14 0.00 -0.04 0.02 0.00 + 4 1 0.30 0.19 0.00 0.10 -0.23 0.00 0.43 -0.21 0.00 + 5 6 0.19 -0.02 0.00 -0.25 0.14 0.00 0.04 0.02 0.00 + 6 1 0.30 -0.19 0.00 -0.10 -0.23 0.00 -0.42 -0.20 0.00 + 7 6 -0.42 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 + 8 6 -0.42 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 0.00 + 9 1 0.30 0.19 0.00 -0.10 0.23 0.00 0.47 -0.23 0.00 + 10 1 0.30 -0.19 0.00 0.10 0.23 0.00 -0.47 -0.23 0.00 + 22 23 24 + A A A + Frequencies -- 3239.5710 3252.4779 3253.1704 + Red. masses -- 1.0882 1.0949 1.0940 + Frc consts -- 6.7289 6.8241 6.8218 + IR Inten -- 0.0032 0.0001 0.0006 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.04 0.02 0.00 0.05 0.02 0.00 -0.03 -0.01 0.00 + 2 6 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.03 0.01 0.00 + 3 6 0.04 -0.02 0.00 -0.03 0.01 0.00 -0.05 0.02 0.00 + 4 1 -0.47 0.23 0.00 0.34 -0.16 0.00 0.53 -0.26 0.00 + 5 6 -0.04 -0.02 0.00 -0.03 -0.01 0.00 -0.05 -0.02 0.00 + 6 1 0.47 0.23 0.00 0.34 0.16 0.00 0.54 0.26 0.00 + 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 9 1 0.43 -0.21 0.00 -0.53 0.26 0.00 0.34 -0.16 0.00 + 10 1 -0.42 -0.20 0.00 -0.54 -0.26 0.00 0.34 0.17 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Molecular mass: 76.03130 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 273.45021 314.29620 587.74569 + X 1.00000 -0.00021 -0.00002 + Y 0.00021 1.00000 0.00012 + Z 0.00002 -0.00012 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.31674 0.27558 0.14737 + Rotational constants (GHZ): 6.59989 5.74217 3.07062 + Zero-point vibrational energy 197370.1 (Joules/Mol) + 47.17259 (Kcal/Mol) + Warning -- explicit consideration of 3 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 655.95 681.52 808.02 1014.74 1080.68 + (Kelvin) 1082.48 1277.82 1292.90 1313.39 1434.01 + 1456.12 1458.26 1567.02 1688.70 1699.76 + 1835.02 1865.27 2079.34 2099.03 2408.08 + 4656.99 4661.01 4679.58 4680.58 + + Zero-point correction= 0.075174 (Hartree/Particle) + Thermal correction to Energy= 0.079360 + Thermal correction to Enthalpy= 0.080305 + Thermal correction to Gibbs Free Energy= 0.047950 + Sum of electronic and zero-point Energies= -230.537190 + Sum of electronic and thermal Energies= -230.533003 + Sum of electronic and thermal Enthalpies= -230.532059 + Sum of electronic and thermal Free Energies= -230.564414 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 49.799 15.885 68.095 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 38.901 + Rotational 0.889 2.981 25.427 + Vibrational 48.022 9.923 3.767 + Vibration 1 0.814 1.348 0.778 + Vibration 2 0.830 1.308 0.727 + Vibration 3 0.917 1.114 0.521 + Q Log10(Q) Ln(Q) + Total Bot 0.879965D-22 -22.055535 -50.784746 + Total V=0 0.332791D+13 12.522172 28.833366 + Vib (Bot) 0.419731D-34 -34.377028 -79.156033 + Vib (Bot) 1 0.374332D+00 -0.426744 -0.982613 + Vib (Bot) 2 0.354988D+00 -0.449786 -1.035670 + Vib (Bot) 3 0.276317D+00 -0.558593 -1.286208 + Vib (V=0) 0.158737D+01 0.200678 0.462078 + Vib (V=0) 1 0.112460D+01 0.050998 0.117427 + Vib (V=0) 2 0.111320D+01 0.046574 0.107241 + Vib (V=0) 3 0.107127D+01 0.029899 0.068846 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.260582D+08 7.415944 17.075842 + Rotational 0.804544D+05 4.905550 11.295446 + + xxx + IR Spectrum + + 333 1 11 11 11 1 11 + 222 6 44 22 11 0 009 988 77 7 5 44 + 543 7 54 97 87 8 119 198 55 0 6 75 + 207 4 95 65 14 9 427 398 21 5 2 46 + + X XX X X XX X X + X X X X + X X X X + X X X + X X X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000081488 0.000079329 0.000436482 + 2 6 -0.000092040 -0.000013435 -0.000379251 + 3 6 0.000011511 -0.000051442 0.000390280 + 4 1 -0.000018133 -0.000014283 0.000104770 + 5 6 -0.000068339 0.000078904 -0.000457937 + 6 1 -0.000018606 0.000021497 -0.000074150 + 7 6 0.000106336 0.000033899 0.000660763 + 8 6 0.000077341 -0.000130856 -0.000642611 + 9 1 0.000043123 0.000009301 -0.000170951 + 10 1 0.000040294 -0.000012914 0.000132606 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000660763 RMS 0.000237003 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.770945D+00 + 2 0.318990D-01 0.467348D+00 + 3 0.125788D-02 -0.686803D-03 0.120038D+00 + 4 -0.883853D-01 0.518887D-01 0.445966D-03 0.770679D+00 + 5 -0.519115D-01 -0.165354D+00 0.894922D-03 -0.320469D-01 0.467457D+00 + 6 -0.397672D-03 0.830765D-03 -0.449908D-01 -0.150359D-02 -0.564903D-03 + 7 -0.652341D-01 -0.247639D-03 -0.432213D-03 -0.868210D-02 -0.277977D-01 + 8 0.292465D-03 0.349254D-01 -0.919173D-03 -0.277629D-01 -0.168652D-01 + 9 0.385620D-03 -0.862572D-03 0.458486D-02 0.380254D-03 0.790927D-03 + 10 -0.446469D-02 -0.246347D-02 0.385076D-04 0.460145D-03 -0.777686D-03 + 11 -0.341243D-02 0.104520D-02 0.670994D-04 -0.172716D-02 -0.822500D-03 + 12 0.166094D-03 -0.229503D-03 0.886364D-02 0.135960D-03 0.350623D-03 + 13 -0.864914D-02 0.277637D-01 -0.374822D-03 -0.652157D-01 0.296043D-03 + 14 0.277888D-01 -0.168899D-01 0.796454D-03 -0.246200D-03 0.349736D-01 + 15 -0.388099D-03 0.799945D-03 -0.687219D-02 -0.405256D-03 -0.917593D-03 + 16 0.461129D-03 0.778147D-03 0.266852D-04 -0.446193D-02 0.246683D-02 + 17 0.172658D-02 -0.827933D-03 -0.455952D-04 0.341697D-02 0.104169D-02 + 18 -0.121931D-03 0.330797D-03 0.115222D-02 -0.164497D-03 -0.210381D-03 + 19 0.180938D-01 -0.877703D-01 -0.205411D-03 -0.330121D+00 -0.104762D+00 + 20 -0.181386D-01 -0.639493D-01 -0.701874D-03 -0.106226D+00 -0.139047D+00 + 21 0.614741D-03 -0.146288D-02 0.136734D-01 0.125773D-02 0.158023D-02 + 22 -0.330217D+00 0.104866D+00 -0.342437D-03 0.181446D-01 0.877574D-01 + 23 0.106316D+00 -0.139048D+00 0.776877D-03 0.180754D-01 -0.640448D-01 + 24 -0.125388D-02 0.156747D-02 -0.637605D-01 -0.627973D-03 -0.149344D-02 + 25 0.150804D-02 -0.515870D-02 -0.342932D-04 -0.293917D+00 0.121627D+00 + 26 0.267862D-01 -0.181908D-01 -0.578722D-04 0.121421D+00 -0.991596D-01 + 27 -0.113585D-03 0.201757D-03 -0.348541D-02 0.374595D-03 -0.615051D-03 + 28 -0.294058D+00 -0.121555D+00 -0.379860D-03 0.149985D-02 0.514870D-02 + 29 -0.121346D+00 -0.990584D-01 -0.124036D-03 -0.267921D-01 -0.181789D-01 + 30 -0.149165D-03 -0.488978D-03 -0.292031D-01 0.106806D-03 0.184664D-03 + 6 7 8 9 10 + 6 0.120049D+00 + 7 0.357255D-03 0.770512D+00 + 8 0.797316D-03 -0.322023D-01 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-0.230527D-03 0.391125D+00 + 24 -0.104965D-01 0.837023D-04 -0.121362D-02 0.985043D-01 + 25 -0.548475D-04 0.181080D-02 -0.787764D-03 0.623438D-04 0.310386D+00 + 26 -0.744689D-04 -0.117824D-03 -0.430131D-02 0.516662D-04 -0.124758D+00 + 27 -0.469312D-02 -0.125935D-03 -0.203447D-03 0.107917D-01 -0.556061D-03 + 28 -0.550906D-04 -0.165632D-01 -0.116748D-01 0.608330D-04 0.137464D-02 + 29 0.528669D-04 0.176556D-01 0.519505D-02 -0.801159D-04 -0.180513D-03 + 30 0.107863D-01 -0.132705D-03 0.171400D-03 -0.469250D-02 -0.229859D-04 + 26 27 28 29 30 + 26 0.113547D+00 + 27 0.299384D-03 0.238551D-01 + 28 0.180583D-03 0.212163D-04 0.310522D+00 + 29 0.205910D-02 -0.114361D-04 0.124685D+00 0.113438D+00 + 30 -0.477461D-05 -0.376428D-02 0.344825D-03 0.189068D-03 0.238485D-01 + Leave Link 716 at Tue Feb 24 16:27:07 2015, MaxMem= 655360000 cpu: 1.7 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- 0.01853 0.01960 0.04811 0.04914 0.05168 + Eigenvalues --- 0.06703 0.07715 0.08340 0.13561 0.15088 + Eigenvalues --- 0.15428 0.16187 0.22611 0.25728 0.30057 + Eigenvalues --- 0.34104 0.66196 0.67865 0.68974 0.73106 + Eigenvalues --- 1.01191 1.06953 1.14540 1.36875 + Angle between quadratic step and forces= 43.82 degrees. + Linear search not attempted -- first point. + TrRot= -0.000009 -0.000013 0.000038 1.656541 -0.000402 -1.656544 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -2.26637 -0.00008 0.00000 0.00000 -0.00001 -2.26639 + Y1 -1.37197 0.00008 0.00000 0.00021 0.00020 -1.37176 + Z1 -0.00194 0.00044 0.00000 0.00167 0.00124 -0.00070 + X2 -2.26567 -0.00009 0.00000 -0.00013 -0.00013 -2.26580 + Y2 1.37267 -0.00001 0.00000 0.00001 0.00001 1.37268 + Z2 0.00170 -0.00038 0.00000 -0.00120 -0.00054 0.00116 + X3 2.26574 0.00001 0.00000 0.00004 0.00003 2.26577 + Y3 -1.37251 -0.00005 0.00000 -0.00019 -0.00021 -1.37272 + Z3 -0.00110 0.00039 0.00000 0.00066 0.00007 -0.00104 + X4 4.10071 -0.00002 0.00000 -0.00006 -0.00007 4.10064 + Y4 -2.28399 -0.00001 0.00000 -0.00034 -0.00037 -2.28435 + Z4 -0.00252 0.00010 0.00000 0.00175 0.00073 -0.00179 + X5 2.26651 -0.00007 0.00000 -0.00015 -0.00015 2.26636 + Y5 1.37168 0.00008 0.00000 0.00006 0.00004 1.37172 + Z5 0.00143 -0.00046 0.00000 -0.00111 -0.00060 0.00083 + X6 4.10194 -0.00002 0.00000 -0.00033 -0.00034 4.10161 + Y6 2.28218 0.00002 0.00000 0.00042 0.00039 2.28257 + Z6 0.00194 -0.00007 0.00000 -0.00144 -0.00063 0.00131 + X7 0.00047 0.00011 0.00000 0.00007 0.00007 0.00054 + Y7 2.59860 0.00003 0.00000 0.00013 0.00011 2.59872 + Z7 -0.00283 0.00066 0.00000 0.00358 0.00466 0.00183 + X8 -0.00064 0.00008 0.00000 0.00010 0.00008 -0.00057 + Y8 -2.59844 -0.00013 0.00000 -0.00031 -0.00033 -2.59876 + Z8 0.00262 -0.00064 0.00000 -0.00333 -0.00433 -0.00171 + X9 -4.10087 0.00004 0.00000 0.00020 0.00020 -4.10067 + Y9 2.28382 0.00001 0.00000 0.00049 0.00049 2.28431 + Z9 0.00590 -0.00017 0.00000 -0.00508 -0.00399 0.00191 + X10 -4.10197 0.00004 0.00000 0.00035 0.00033 -4.10164 + Y10 -2.28226 -0.00001 0.00000 -0.00035 -0.00035 -2.28261 + Z10 -0.00459 0.00013 0.00000 0.00414 0.00340 -0.00118 + Item Value Threshold Converged? + Maximum Force 0.000661 0.000450 NO + RMS Force 0.000237 0.000300 YES + Maximum Displacement 0.004657 0.001800 NO + RMS Displacement 0.001551 0.001200 NO + Predicted change in Energy=-4.163814D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Feb 24 16:27:08 2015, MaxMem= 655360000 cpu: 1.8 + (Enter /opt/g09/l9999.exe) + 1\1\GINC-MAGGIE\Freq\RB2PLYPD-FC\6-31G(d)\C6H4\HABERHAUER\24-Feb-2015\ + 0\\#p freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale= + 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-- SNOOPY + Job cpu time: 0 days 0 hours 18 minutes 36.4 seconds. + File lengths (MBytes): RWF= 672 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Tue Feb 24 16:27:08 2015. diff --git a/gaussian/test.log b/gaussian/test.log new file mode 100644 index 0000000..5b20321 --- /dev/null +++ b/gaussian/test.log @@ -0,0 +1,2268 @@ + Entering Gaussian System, Link 0=g09 + Input=di-h-h-endiin-zzz-1b2-f01a-631s.gjf + Output=di-h-h-endiin-zzz-1b2-f01a-631s.log + Initial command: + /opt/g09/l1.exe /scratch/g09/Gau-18813.inp -scrdir=/scratch/g09/ + Entering Link 1 = /opt/g09/l1.exe PID= 18815. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 24-Feb-2015 + ****************************************** + %chk=di-h-h-endiin-zzz-1b2-f01a + %mem=5000MB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ---------------------------------------------------------------------- + #p freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=1.0 + 00 + ---------------------------------------------------------------------- + 1/10=4,30=1,38=1,111=298150,112=1000,113=1000000/1,3; + 2/12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3; + 4//1; + 5/5=2,38=5,98=1/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l101.exe) + --- + xxx + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -0.44042 -0.24992 -0.53837 + C -1.58878 -0.85845 -0.31624 + C 1.58876 0.85838 0.31637 + C 0.44046 0.24977 0.53851 + C -2.72139 -1.4992 -0.00362 + C 2.72134 1.49921 0.00381 + C -4.00059 -0.90231 0.15553 + C 4.00055 0.90238 -0.15548 + H -0.09946 -0.08795 -1.5576 + H 0.09954 0.08771 1.55773 + C 4.24683 -0.4701 -0.04057 + C 4.48395 -1.66453 0.05902 + H 4.67598 -2.70928 0.144 + C -4.24682 0.47017 0.04041 + C -4.48389 1.66459 -0.05937 + H -4.67588 2.70934 -0.14451 + H -2.67663 -2.58192 0.11831 + H -4.83877 -1.55593 0.38035 + H 4.83871 1.55607 -0.38023 + H 2.67655 2.58196 -0.11796 + + NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 1 12 12 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 0 0 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + Leave Link 101 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.440424 -0.249919 -0.538373 + 2 6 0 -1.588779 -0.858446 -0.316235 + 3 6 0 1.588762 0.858381 0.316368 + 4 6 0 0.440456 0.249765 0.538507 + 5 6 0 -2.721391 -1.499199 -0.003622 + 6 6 0 2.721343 1.499214 0.003812 + 7 6 0 -4.000585 -0.902306 0.155534 + 8 6 0 4.000549 0.902384 -0.155484 + 9 1 0 -0.099463 -0.087951 -1.557595 + 10 1 0 0.099540 0.087711 1.557731 + 11 6 0 4.246834 -0.470102 -0.040573 + 12 6 0 4.483947 -1.664526 0.059015 + 13 1 0 4.675978 -2.709281 0.143998 + 14 6 0 -4.246823 0.470170 0.040409 + 15 6 0 -4.483894 1.664587 -0.059374 + 16 1 0 -4.675882 2.709337 -0.144512 + 17 1 0 -2.676629 -2.581922 0.118311 + 18 1 0 -4.838771 -1.555934 0.380354 + 19 1 0 4.838708 1.556072 -0.380231 + 20 1 0 2.676546 2.581955 -0.117957 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.318472 0.000000 + 3 C 2.465057 3.666667 0.000000 + 4 C 1.478277 2.465058 1.318471 0.000000 + 5 C 2.655084 1.338320 4.923210 3.653773 0.000000 + 6 C 3.653793 4.923225 1.338319 2.655083 6.214007 + 7 C 3.685358 2.457905 5.862311 4.603996 1.420545 + 8 C 4.603982 5.862333 2.457905 3.685349 7.139688 + 9 H 1.086877 2.086312 2.693953 2.190710 3.358714 + 10 H 2.190709 2.693953 2.086312 1.086878 3.593572 + 11 C 4.718758 5.855013 2.992928 3.916894 7.043903 + 12 C 5.158238 6.137473 3.848816 4.499360 7.207507 + 13 H 5.717662 6.548632 4.721104 5.181818 7.497143 + 14 C 3.916911 2.992927 5.854990 4.718820 2.491445 + 15 C 4.499380 3.848813 6.137451 5.158334 3.622025 + 16 H 5.181836 4.721098 6.548604 5.717773 4.642377 + 17 H 3.296981 2.083895 5.483473 4.232167 1.090486 + 18 H 4.679230 3.396200 6.866308 5.581738 2.152662 + 19 H 5.581742 6.866337 3.396200 4.679224 8.162819 + 20 H 4.232229 5.483491 2.083895 3.296992 6.768058 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 7.139652 0.000000 + 8 C 1.420545 8.208032 0.000000 + 9 H 3.593610 4.337826 4.444860 0.000000 + 10 H 3.358699 4.444920 4.337818 3.126614 0.000000 + 11 C 2.491445 8.261064 1.399135 4.619274 4.479484 + 12 C 3.622026 8.519248 2.620822 5.109468 4.953737 + 13 H 4.642379 8.862733 3.686464 5.707156 5.546674 + 14 C 7.043835 1.399134 8.261013 4.479477 4.619460 + 15 C 7.207412 2.620823 8.519153 4.953715 5.109739 + 16 H 7.497022 3.686464 8.862599 5.546642 5.707470 + 17 H 6.768078 2.139008 7.536581 3.958578 4.111689 + 18 H 8.162784 1.086430 9.190431 5.326505 5.336169 + 19 H 2.152663 9.190417 1.086430 5.336153 5.326490 + 20 H 1.090487 7.536508 2.139007 4.111834 3.958553 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.221797 0.000000 + 13 H 2.287390 1.065651 0.000000 + 14 C 8.545928 8.987971 9.472910 0.000000 + 15 C 8.987929 9.566566 10.152602 1.221798 0.000000 + 16 H 9.472829 10.152565 10.812120 2.287391 1.065650 + 17 H 7.240122 7.219348 7.353755 3.433197 4.618508 + 18 H 9.159936 9.328886 9.587310 2.138004 3.269718 + 19 H 2.138005 3.269716 4.300527 9.159858 9.328753 + 20 H 3.433197 4.618508 5.662467 7.240011 7.219203 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 5.662465 0.000000 + 18 H 4.300529 2.407525 0.000000 + 19 H 9.587127 8.593709 10.193953 0.000000 + 20 H 7.353579 7.441635 8.593627 2.407523 0.000000 + Stoichiometry C12H8 + Framework group C1[X(C12H8)] + Deg. of freedom 54 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.440424 -0.249919 -0.538373 + 2 6 0 -1.588779 -0.858446 -0.316235 + 3 6 0 1.588762 0.858381 0.316368 + 4 6 0 0.440456 0.249765 0.538507 + 5 6 0 -2.721391 -1.499199 -0.003622 + 6 6 0 2.721343 1.499214 0.003812 + 7 6 0 -4.000585 -0.902306 0.155534 + 8 6 0 4.000549 0.902384 -0.155484 + 9 1 0 -0.099463 -0.087951 -1.557595 + 10 1 0 0.099540 0.087711 1.557731 + 11 6 0 4.246834 -0.470102 -0.040573 + 12 6 0 4.483947 -1.664526 0.059015 + 13 1 0 4.675978 -2.709281 0.143998 + 14 6 0 -4.246823 0.470170 0.040409 + 15 6 0 -4.483894 1.664587 -0.059374 + 16 1 0 -4.675882 2.709337 -0.144512 + 17 1 0 -2.676629 -2.581922 0.118311 + 18 1 0 -4.838771 -1.555934 0.380354 + 19 1 0 4.838708 1.556072 -0.380231 + 20 1 0 2.676546 2.581955 -0.117957 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.3737730 0.3038062 0.2737954 + Leave Link 202 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.0 + (Enter /opt/g09/l301.exe) + Standard basis: 6-31G(d) (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 196 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions + 40 alpha electrons 40 beta electrons + nuclear repulsion energy 490.8461836973 Hartrees. + IExCor= 419 DFT=T Ex+Corr=B2PLYPD ExCW=0 ScaHFX= 0.530000 + ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0069260953 Hartrees. + Nuclear repulsion after empirical dispersion term = 490.8392576020 Hartrees. + Leave Link 301 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 196 RedAO= T NBF= 196 + NBsUse= 196 1.00D-06 NBFU= 196 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 1264 NPtTot= 161020 NUsed= 170141 NTot= 170173 + NSgBfM= 195 195 195 195 195 NAtAll= 20 20. + Leave Link 302 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 1.4 + (Enter /opt/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l401.exe) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -461.889863247343 + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Tue Feb 24 17:55:47 2015, MaxMem= 655360000 cpu: 2.2 + (Enter /opt/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 169948 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=190499459. + IEnd= 306386 IEndB= 306386 NGot= 655360000 MDV= 468738368 + LenX= 468738368 LenY= 468699511 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -460.343254664786 + DIIS: error= 4.46D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.343254664786 IErMin= 1 ErrMin= 4.46D-02 + ErrMax= 4.46D-02 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01 + IDIUse=3 WtCom= 5.54D-01 WtEn= 4.46D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.060 Goal= None Shift= 0.000 + GapD= 0.060 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=7.38D-03 MaxDP=1.61D-01 OVMax= 1.36D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -460.452918412339 Delta-E= -0.109663747553 Rises=F Damp=T + DIIS: error= 2.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.452918412339 IErMin= 2 ErrMin= 2.87D-02 + ErrMax= 2.87D-02 EMaxC= 1.00D-01 BMatC= 1.38D-01 BMatP= 3.23D-01 + IDIUse=3 WtCom= 7.13D-01 WtEn= 2.87D-01 + Coeff-Com: -0.171D+01 0.271D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.122D+01 0.222D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=4.73D-03 MaxDP=1.31D-01 DE=-1.10D-01 OVMax= 4.30D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -460.685391951935 Delta-E= -0.232473539597 Rises=F Damp=F + DIIS: error= 2.45D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.685391951935 IErMin= 3 ErrMin= 2.45D-03 + ErrMax= 2.45D-03 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 1.38D-01 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.45D-02 + Coeff-Com: 0.112D+00-0.101D+00 0.989D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.109D+00-0.982D-01 0.989D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=4.28D-04 MaxDP=9.98D-03 DE=-2.32D-01 OVMax= 2.10D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -460.686196106892 Delta-E= -0.000804154957 Rises=F Damp=F + DIIS: error= 2.37D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -460.686196106892 IErMin= 4 ErrMin= 2.37D-03 + ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 2.03D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 + Coeff-Com: 0.200D+00-0.273D+00 0.535D+00 0.538D+00 + Coeff-En: 0.000D+00 0.000D+00 0.341D+00 0.659D+00 + Coeff: 0.195D+00-0.266D+00 0.530D+00 0.541D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=2.09D-04 MaxDP=5.39D-03 DE=-8.04D-04 OVMax= 1.08D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -460.687475658196 Delta-E= -0.001279551304 Rises=F Damp=F + DIIS: error= 2.66D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.687475658196 IErMin= 5 ErrMin= 2.66D-04 + ErrMax= 2.66D-04 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 1.30D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 + Coeff-Com: 0.638D-01-0.886D-01 0.139D+00 0.191D+00 0.695D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.636D-01-0.884D-01 0.139D+00 0.190D+00 0.696D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=3.26D-05 MaxDP=7.40D-04 DE=-1.28D-03 OVMax= 1.52D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -460.687496773491 Delta-E= -0.000021115294 Rises=F Damp=F + DIIS: error= 8.52D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.687496773491 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 8.52D-05 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 2.16D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.757D-02-0.108D-01 0.701D-02 0.230D-01 0.227D+00 0.746D+00 + Coeff: 0.757D-02-0.108D-01 0.701D-02 0.230D-01 0.227D+00 0.746D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=4.99D-04 DE=-2.11D-05 OVMax= 1.63D-03 + + Cycle 7 Pass 0 IDiag 1: + E= -460.687497209797 Delta-E= -0.000000436306 Rises=F Damp=F + DIIS: error= 1.36D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.687497209797 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.352D-03-0.671D-03-0.597D-02 0.471D-03 0.973D-01 0.498D+00 + Coeff-Com: 0.410D+00 + Coeff: 0.352D-03-0.671D-03-0.597D-02 0.471D-03 0.973D-01 0.498D+00 + Coeff: 0.410D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.70D-05 MaxDP=5.37D-04 DE=-4.36D-07 OVMax= 3.01D-03 + + Cycle 8 Pass 0 IDiag 1: + E= -460.687495761175 Delta-E= 0.000001448622 Rises=F Damp=F + DIIS: error= 2.06D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -460.687497209797 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.349D-02 0.477D-02-0.109D-01-0.117D-01-0.144D-02 0.214D+00 + Coeff-Com: 0.499D+00 0.310D+00 + Coeff: -0.349D-02 0.477D-02-0.109D-01-0.117D-01-0.144D-02 0.214D+00 + Coeff: 0.499D+00 0.310D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=3.62D-04 DE= 1.45D-06 OVMax= 1.98D-03 + + Cycle 9 Pass 0 IDiag 1: + E= -460.687498873893 Delta-E= -0.000003112718 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.687498873893 IErMin= 9 ErrMin= 1.96D-05 + ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 1.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.261D-02 0.360D-02-0.654D-02-0.882D-02-0.217D-01 0.523D-01 + Coeff-Com: 0.268D+00 0.215D+00 0.501D+00 + Coeff: -0.261D-02 0.360D-02-0.654D-02-0.882D-02-0.217D-01 0.523D-01 + Coeff: 0.268D+00 0.215D+00 0.501D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=4.15D-05 DE=-3.11D-06 OVMax= 1.90D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 10 Pass 1 IDiag 1: + E= -460.687514337377 Delta-E= -0.000015463484 Rises=F Damp=F + DIIS: error= 3.87D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.687514337377 IErMin= 1 ErrMin= 3.87D-06 + ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 4.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=4.15D-05 DE=-1.55D-05 OVMax= 7.19D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -460.687514347257 Delta-E= -0.000000009879 Rises=F Damp=F + DIIS: error= 3.63D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.687514347257 IErMin= 2 ErrMin= 3.63D-06 + ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 4.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D+00 0.591D+00 + Coeff: 0.409D+00 0.591D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=6.38D-07 MaxDP=1.54D-05 DE=-9.88D-09 OVMax= 8.96D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -460.687514347634 Delta-E= -0.000000000377 Rises=F Damp=F + DIIS: error= 7.07D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.687514347634 IErMin= 2 ErrMin= 3.63D-06 + ErrMax= 7.07D-06 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.845D-01 0.487D+00 0.428D+00 + Coeff: 0.845D-01 0.487D+00 0.428D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=8.49D-07 MaxDP=2.54D-05 DE=-3.77D-10 OVMax= 1.48D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -460.687514345995 Delta-E= 0.000000001638 Rises=F Damp=F + DIIS: error= 9.71D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -460.687514347634 IErMin= 2 ErrMin= 3.63D-06 + ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D+00 0.289D+00 0.518D+00 0.302D+00 + Coeff: -0.109D+00 0.289D+00 0.518D+00 0.302D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=5.31D-07 MaxDP=1.56D-05 DE= 1.64D-09 OVMax= 8.95D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -460.687514354039 Delta-E= -0.000000008043 Rises=F Damp=F + DIIS: error= 1.51D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.687514354039 IErMin= 5 ErrMin= 1.51D-06 + ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 7.24D-11 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.367D-01-0.697D-01-0.290D-01 0.333D-01 0.110D+01 + Coeff: -0.367D-01-0.697D-01-0.290D-01 0.333D-01 0.110D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=2.43D-07 MaxDP=5.45D-06 DE=-8.04D-09 OVMax= 3.28D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -460.687514354838 Delta-E= -0.000000000799 Rises=F Damp=F + DIIS: error= 9.44D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.687514354838 IErMin= 6 ErrMin= 9.44D-07 + ErrMax= 9.44D-07 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 7.24D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.362D-01-0.189D+00-0.280D+00-0.130D+00 0.734D+00 0.828D+00 + Coeff: 0.362D-01-0.189D+00-0.280D+00-0.130D+00 0.734D+00 0.828D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=4.77D-06 DE=-7.99D-10 OVMax= 2.82D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -460.687514355214 Delta-E= -0.000000000377 Rises=F Damp=F + DIIS: error= 3.97D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.687514355214 IErMin= 7 ErrMin= 3.97D-07 + ErrMax= 3.97D-07 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 4.47D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-01-0.328D-01-0.577D-01-0.354D-01-0.629D-01 0.153D+00 + Coeff-Com: 0.102D+01 + Coeff: 0.143D-01-0.328D-01-0.577D-01-0.354D-01-0.629D-01 0.153D+00 + Coeff: 0.102D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=9.64D-08 MaxDP=2.33D-06 DE=-3.77D-10 OVMax= 1.36D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -460.687514355287 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -460.687514355287 IErMin= 8 ErrMin= 1.57D-07 + ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 5.04D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.584D-02 0.424D-01 0.620D-01 0.284D-01-0.183D+00-0.226D+00 + Coeff-Com: 0.214D+00 0.107D+01 + Coeff: -0.584D-02 0.424D-01 0.620D-01 0.284D-01-0.183D+00-0.226D+00 + Coeff: 0.214D+00 0.107D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=4.42D-08 MaxDP=1.06D-06 DE=-7.30D-11 OVMax= 5.92D-06 + + Cycle 18 Pass 1 IDiag 1: + E= -460.687514355308 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 4.20D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.687514355308 IErMin= 9 ErrMin= 4.20D-08 + ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 1.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.512D-02 0.200D-01 0.310D-01 0.160D-01-0.417D-01-0.114D+00 + Coeff-Com: -0.137D+00 0.363D+00 0.868D+00 + Coeff: -0.512D-02 0.200D-01 0.310D-01 0.160D-01-0.417D-01-0.114D+00 + Coeff: -0.137D+00 0.363D+00 0.868D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=3.55D-07 DE=-2.05D-11 OVMax= 1.96D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -460.687514355304 Delta-E= 0.000000000004 Rises=F Damp=F + DIIS: error= 9.90D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -460.687514355308 IErMin=10 ErrMin= 9.90D-09 + ErrMax= 9.90D-09 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 2.34D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.774D-04-0.201D-02-0.276D-02-0.108D-02 0.127D-01 0.112D-01 + Coeff-Com: -0.360D-01-0.708D-01 0.104D+00 0.985D+00 + Coeff: 0.774D-04-0.201D-02-0.276D-02-0.108D-02 0.127D-01 0.112D-01 + Coeff: -0.360D-01-0.708D-01 0.104D+00 0.985D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=3.08D-09 MaxDP=5.59D-08 DE= 3.87D-12 OVMax= 3.10D-07 + + SCF Done: E(RB2PLYPD) = -460.687514355 A.U. after 19 cycles + Convg = 0.3078D-08 -V/T = 2.0072 + KE= 4.574147665195D+02 PE=-2.050000949947D+03 EE= 6.410594114704D+02 + Leave Link 502 at Tue Feb 24 17:55:58 2015, MaxMem= 655360000 cpu: 86.5 + (Enter /opt/g09/l801.exe) + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.15D-04 + Largest core mixing into a valence orbital is 2.66D-05 + Range of M.O.s used for correlation: 13 196 + NBasis= 196 NAE= 40 NBE= 40 NFC= 12 NFV= 0 + NROrb= 184 NOA= 28 NOB= 28 NVA= 156 NVB= 156 + + **** Warning!!: The largest alpha MO coefficient is 0.14891638D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.59075300D-01 + + Leave Link 801 at Tue Feb 24 17:55:58 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l906.exe) + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Frozen-core derivative calculation, NFC= 12 NFV= 0. + FulOut=F Deriv=T AODrv=T NAtomX= 20 + MMem= 0 MDisk= 28 MDiskD= 28 + W3Min= 1536640 MinDsk= 4226074 NBas6D= 196 + NBas2D= 19630 NTT= 19306 LW2= 3000000 + MDV= 654934735 MDiskM= 46268 NBas2p= 16420 + Disk-based method using ON**2 memory for 28 occupieds at a time. + Permanent disk used for amplitudes= 48367800 words. + Estimated scratch disk usage= 349011952 words. + IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 + IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 + Actual scratch disk usage= 312955888 words. + JobTyp=1 Pass 1: I= 13 to 40 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + alpha-beta T2 = 0.1617322021D+01 E2= -0.4120663455D+00 + beta-beta T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + The integrals were generated 1 times. + E2(B2PLYPD) = -0.5581843835D+00 E(B2PLYPD) = -0.46124569873878D+03 + Leave Link 906 at Tue Feb 24 17:58:13 2015, MaxMem= 655360000 cpu: 949.7 + (Enter /opt/g09/l1101.exe) + Using compressed Sx but separate Hx and Fx, NAtomX= 20. + Will process 21 centers per pass. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Tue Feb 24 17:58:14 2015, MaxMem= 655360000 cpu: 2.4 + (Enter /opt/g09/l1102.exe) + Leave Link 1102 at Tue Feb 24 17:58:14 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 20. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359736. + G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 17:58:54 2015, MaxMem= 655360000 cpu: 211.0 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359796 using IRadAn= 2. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=187196419. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations simultaneously, MaxMat= 0. + There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 60 vectors produced by pass 0 Test12= 9.90D-15 1.59D-09 XBig12= 1.03D+04 1.01D+02. + AX will form 60 AO Fock derivatives at one time. + 60 vectors produced by pass 1 Test12= 9.90D-15 1.59D-09 XBig12= 1.66D+03 1.89D+01. + 60 vectors produced by pass 2 Test12= 9.90D-15 1.59D-09 XBig12= 5.61D+01 1.13D+00. + 60 vectors produced by pass 3 Test12= 9.90D-15 1.59D-09 XBig12= 3.85D-01 7.73D-02. + 60 vectors produced by pass 4 Test12= 9.90D-15 1.59D-09 XBig12= 1.51D-03 4.12D-03. + 60 vectors produced by pass 5 Test12= 9.90D-15 1.59D-09 XBig12= 4.18D-06 3.07D-04. + 43 vectors produced by pass 6 Test12= 9.90D-15 1.59D-09 XBig12= 1.21D-08 1.90D-05. + 4 vectors produced by pass 7 Test12= 9.90D-15 1.59D-09 XBig12= 3.27D-11 6.84D-07. + 2 vectors produced by pass 8 Test12= 9.90D-15 1.59D-09 XBig12= 6.97D-14 2.78D-08. + Inverted reduced A of dimension 409 with in-core refinement. + FullF1: Do perturbations 1 to 63. + Saving first derivative matrices. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 18:00:04 2015, MaxMem= 655360000 cpu: 403.1 + (Enter /opt/g09/l811.exe) + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + MOERI=1 MOERIx=1 NAtoms= 20 NAtomX= 20. + Discarding MO integrals. + MO basis two electron integral derivatives will not be stored on disk. + IAlg= 3 DoFC=T DoPWx=T Debug=F. + Frozen-core window: NFC= 12 NFV= 0. + Reordered first order wavefunction length = 77875200 + In DefCFB: NBatch= 1 ICI= 40 ICA=156 LFMax= 39 + Large arrays: LIAPS= 958863360 LIARS= 128419200 words. + In StABat: MaxSiz= 15 MinSiz= 2 NAtomB= 14 + DoIAMN: NPSUse= 8. + Leave Link 811 at Tue Feb 24 18:12:33 2015, MaxMem= 655360000 cpu: 4282.4 + (Enter /opt/g09/l804.exe) + Frozen-core window: NFC= 12 NFV= 0. + Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 40 LenV= 654397678 + LASXX= 128981190 LTotXX= 128981190 LenRXX= 260164750 + LTotAB= 131183560 MaxLAS= 117623520 LenRXY= 0 + NonZer= 389145940 LenScr= 586008576 LnRSAI= 117623520 + LnScr1= 177205248 LExtra= 0 Total= 1141002094 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 40. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Complete sort for second half transformation. + Second half transformation complete. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + alpha-beta T2 = 0.1617322021D+01 E2= -0.4120663455D+00 + beta-beta T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + E2(B2PLYPD) = -0.5581843835D+00 E(B2PLYPD) = -0.46124569873878D+03 + Leave Link 804 at Tue Feb 24 18:15:19 2015, MaxMem= 655360000 cpu: 954.7 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Computing MP2/KS-MP2 derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=11111111111111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359796 using IRadAn= 0. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=187201137. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.19D-03 Max=1.15D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=8.55D-04 Max=3.22D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=2.38D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.12D-04 Max=1.46D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=1.23D-04 Max=4.40D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=1.03D-04 Max=3.05D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=6.77D-05 Max=3.44D-03 + LinEq1: Iter= 7 NonCon= 1 RMS=1.79D-04 Max=1.03D-02 + LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-04 Max=2.97D-03 + LinEq1: Iter= 9 NonCon= 1 RMS=6.44D-05 Max=1.21D-03 + LinEq1: Iter= 10 NonCon= 1 RMS=2.20D-05 Max=6.44D-04 + LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-05 Max=4.13D-04 + LinEq1: Iter= 12 NonCon= 1 RMS=4.31D-06 Max=8.26D-05 + LinEq1: Iter= 13 NonCon= 1 RMS=9.30D-07 Max=2.18D-05 + LinEq1: Iter= 14 NonCon= 1 RMS=1.71D-07 Max=2.69D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=4.18D-08 Max=6.69D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=2.08D-08 Max=4.65D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=9.06D-09 Max=2.52D-07 + LinEq1: Iter= 18 NonCon= 1 RMS=6.01D-09 Max=9.98D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=1.75D-09 Max=3.11D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=5.60D-10 Max=1.24D-08 + LinEq1: Iter= 21 NonCon= 1 RMS=4.00D-10 Max=1.41D-08 + LinEq1: Iter= 22 NonCon= 1 RMS=1.77D-10 Max=4.07D-09 + LinEq1: Iter= 23 NonCon= 0 RMS=4.27D-11 Max=9.63D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 23 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 18:16:03 2015, MaxMem= 655360000 cpu: 239.2 + (Enter /opt/g09/l1102.exe) + Use density number 2. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Tue Feb 24 18:16:03 2015, MaxMem= 655360000 cpu: 0.8 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for generalized density number 2 NAtomX= 20. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359736. + G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 18:16:40 2015, MaxMem= 655360000 cpu: 216.2 + (Enter /opt/g09/l1112.exe) + MP22nd: MDV= 655360000 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Generate precomputed XC quadrature information. + This link is doing NAtomX= 20 total of 63 degrees of freedom. + Using ON3 I/O method in MakUI. + Frozen-core window: NFC= 12 NFV= 0. + Using Ix for Sx. + Use MO integrals over full window. + Using OV2 memory method for fx*t*t/D, MaxI= 40 DoOO2=F NP= 8. + R2 and R3 integrals will be kept in memory, NReq= 376563530. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + DD1Dir will call FoFMem 1 times, MxPair= 3980 + NAB= 1600 NAA= 780 NBB= 0. + Symmetry is being used. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Discarding MO integrals. + Leave Link 1112 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 5147.1 + (Enter /opt/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.65878 -10.65878 -10.65532 -10.65532 -10.65129 + Alpha occ. eigenvalues -- -10.65090 -10.64921 -10.64914 -10.63308 -10.63308 + Alpha occ. eigenvalues -- -10.62909 -10.62909 -0.95350 -0.93946 -0.90976 + Alpha occ. eigenvalues -- -0.87021 -0.85042 -0.81425 -0.76368 -0.73883 + Alpha occ. eigenvalues -- -0.64268 -0.63287 -0.59511 -0.59145 -0.57372 + Alpha occ. eigenvalues -- -0.55565 -0.53254 -0.52728 -0.49127 -0.48856 + Alpha occ. eigenvalues -- -0.47483 -0.39654 -0.39141 -0.37558 -0.31986 + Alpha occ. eigenvalues -- -0.31970 -0.31751 -0.30829 -0.26931 -0.15910 + Alpha virt. eigenvalues -- -0.10003 0.03483 0.07446 0.09073 0.10530 + Alpha virt. eigenvalues -- 0.11066 0.14134 0.18205 0.18214 0.19661 + Alpha virt. eigenvalues -- 0.20465 0.20892 0.21541 0.21651 0.22757 + Alpha virt. eigenvalues -- 0.22816 0.24930 0.33029 0.34147 0.37897 + Alpha virt. eigenvalues -- 0.42533 0.43105 0.46278 0.47261 0.49636 + Alpha virt. eigenvalues -- 0.49645 0.51293 0.51643 0.54102 0.56775 + Alpha virt. eigenvalues -- 0.58745 0.60431 0.60671 0.61474 0.62836 + Alpha virt. eigenvalues -- 0.63247 0.66278 0.67051 0.67947 0.68174 + Alpha virt. eigenvalues -- 0.69735 0.71109 0.72830 0.73145 0.75524 + Alpha virt. eigenvalues -- 0.76227 0.76877 0.77769 0.81615 0.82502 + Alpha virt. eigenvalues -- 0.83627 0.83632 0.86919 0.90697 0.91524 + Alpha virt. eigenvalues -- 0.92486 0.93009 0.93950 0.94479 0.96751 + Alpha virt. eigenvalues -- 0.97186 0.98102 0.98349 0.98938 1.02891 + Alpha virt. eigenvalues -- 1.03677 1.04936 1.06284 1.11184 1.11195 + Alpha virt. eigenvalues -- 1.15780 1.16124 1.18928 1.19520 1.28412 + Alpha virt. eigenvalues -- 1.28449 1.33255 1.34146 1.36381 1.42394 + Alpha virt. eigenvalues -- 1.45435 1.48264 1.52992 1.53463 1.53932 + Alpha virt. eigenvalues -- 1.57119 1.58382 1.64177 1.65537 1.66349 + Alpha virt. eigenvalues -- 1.66405 1.66896 1.67490 1.70501 1.72164 + Alpha virt. eigenvalues -- 1.72221 1.75969 1.76934 1.80842 1.83855 + Alpha virt. eigenvalues -- 1.88458 1.90081 1.92059 1.99623 2.03413 + Alpha virt. eigenvalues -- 2.03692 2.03997 2.04775 2.06805 2.08048 + Alpha virt. eigenvalues -- 2.08415 2.10400 2.12110 2.13539 2.18870 + Alpha virt. eigenvalues -- 2.20587 2.23844 2.25571 2.29874 2.30387 + Alpha virt. eigenvalues -- 2.35289 2.40589 2.41585 2.46209 2.51007 + Alpha virt. eigenvalues -- 2.55098 2.66961 2.67464 2.71400 2.72815 + Alpha virt. eigenvalues -- 2.83371 2.85679 2.86935 2.87279 2.89292 + Alpha virt. eigenvalues -- 2.90458 3.04474 3.13033 3.24371 3.24505 + Alpha virt. eigenvalues -- 3.38572 3.41026 3.58797 3.58955 4.21937 + Alpha virt. eigenvalues -- 4.22579 4.26782 4.33882 4.35947 4.41488 + Alpha virt. eigenvalues -- 4.46553 4.53610 4.69842 4.77271 4.96528 + Alpha virt. eigenvalues -- 4.98303 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.232499 0.653552 -0.022920 0.279210 -0.169512 0.001434 + 2 C 0.653552 4.754577 -0.001453 -0.022924 0.502911 -0.000174 + 3 C -0.022920 -0.001453 4.754575 0.653549 -0.000173 0.502903 + 4 C 0.279210 -0.022924 0.653549 5.232517 0.001433 -0.169522 + 5 C -0.169512 0.502911 -0.000173 0.001433 5.201472 -0.000001 + 6 C 0.001434 -0.000174 0.502903 -0.169522 -0.000001 5.201495 + 7 C 0.003827 -0.025608 0.000006 0.000163 0.422343 0.000000 + 8 C 0.000163 0.000006 -0.025608 0.003827 0.000000 0.422344 + 9 H 0.365498 -0.022182 -0.014491 -0.045781 0.003382 0.000365 + 10 H -0.045781 -0.014492 -0.022183 0.365499 0.000365 0.003382 + 11 C 0.000037 -0.000003 -0.012230 -0.001141 0.000000 -0.021640 + 12 C -0.000004 -0.000001 -0.002269 -0.000613 0.000000 0.005940 + 13 H 0.000000 0.000000 0.000031 0.000006 0.000000 -0.000037 + 14 C -0.001141 -0.012228 -0.000003 0.000037 -0.021640 0.000000 + 15 C -0.000613 -0.002268 -0.000001 -0.000004 0.005940 0.000000 + 16 H 0.000006 0.000031 0.000000 0.000000 -0.000037 0.000000 + 17 H 0.001552 -0.020326 0.000005 0.000074 0.359402 0.000000 + 18 H -0.000094 0.001434 0.000000 -0.000001 -0.041744 0.000000 + 19 H -0.000001 0.000000 0.001434 -0.000094 0.000000 -0.041744 + 20 H 0.000074 0.000005 -0.020323 0.001552 0.000000 0.359399 + 7 8 9 10 11 12 + 1 C 0.003827 0.000163 0.365498 -0.045781 0.000037 -0.000004 + 2 C -0.025608 0.000006 -0.022182 -0.014492 -0.000003 -0.000001 + 3 C 0.000006 -0.025608 -0.014491 -0.022183 -0.012230 -0.002269 + 4 C 0.000163 0.003827 -0.045781 0.365499 -0.001141 -0.000613 + 5 C 0.422343 0.000000 0.003382 0.000365 0.000000 0.000000 + 6 C 0.000000 0.422344 0.000365 0.003382 -0.021640 0.005940 + 7 C 5.333467 0.000000 -0.000025 0.000263 0.000000 0.000000 + 8 C 0.000000 5.333466 0.000263 -0.000025 0.436578 -0.229205 + 9 H -0.000025 0.000263 0.512590 0.002324 -0.000008 -0.000026 + 10 H 0.000263 -0.000025 0.002324 0.512591 0.000049 0.000012 + 11 C 0.000000 0.436578 -0.000008 0.000049 4.534087 0.770326 + 12 C 0.000000 -0.229205 -0.000026 0.000012 0.770326 5.610201 + 13 H 0.000000 0.002547 0.000000 0.000000 0.021018 0.339406 + 14 C 0.436577 0.000000 0.000049 -0.000008 0.000000 0.000000 + 15 C -0.229204 0.000000 0.000012 -0.000026 0.000000 0.000000 + 16 H 0.002547 0.000000 0.000000 0.000000 0.000000 0.000000 + 17 H -0.040440 0.000000 -0.000036 -0.000002 0.000000 0.000000 + 18 H 0.364035 0.000000 0.000001 0.000000 0.000000 0.000000 + 19 H 0.000000 0.364035 0.000000 0.000001 -0.020787 0.002184 + 20 H 0.000000 -0.040440 -0.000002 -0.000036 0.001430 -0.000122 + 13 14 15 16 17 18 + 1 C 0.000000 -0.001141 -0.000613 0.000006 0.001552 -0.000094 + 2 C 0.000000 -0.012228 -0.002268 0.000031 -0.020326 0.001434 + 3 C 0.000031 -0.000003 -0.000001 0.000000 0.000005 0.000000 + 4 C 0.000006 0.000037 -0.000004 0.000000 0.000074 -0.000001 + 5 C 0.000000 -0.021640 0.005940 -0.000037 0.359402 -0.041744 + 6 C -0.000037 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 C 0.000000 0.436577 -0.229204 0.002547 -0.040440 0.364035 + 8 C 0.002547 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000049 0.000012 0.000000 -0.000036 0.000001 + 10 H 0.000000 -0.000008 -0.000026 0.000000 -0.000002 0.000000 + 11 C 0.021018 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 C 0.339406 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 H 0.393225 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 C 0.000000 4.534087 0.770327 0.021018 0.001430 -0.020786 + 15 C 0.000000 0.770327 5.610196 0.339406 -0.000122 0.002184 + 16 H 0.000000 0.021018 0.339406 0.393225 0.000000 0.000014 + 17 H 0.000000 0.001430 -0.000122 0.000000 0.510460 -0.001950 + 18 H 0.000000 -0.020786 0.002184 0.000014 -0.001950 0.504436 + 19 H 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 19 20 + 1 C -0.000001 0.000074 + 2 C 0.000000 0.000005 + 3 C 0.001434 -0.020323 + 4 C -0.000094 0.001552 + 5 C 0.000000 0.000000 + 6 C -0.041744 0.359399 + 7 C 0.000000 0.000000 + 8 C 0.364035 -0.040440 + 9 H 0.000000 -0.000002 + 10 H 0.000001 -0.000036 + 11 C -0.020787 0.001430 + 12 C 0.002184 -0.000122 + 13 H 0.000014 0.000000 + 14 C 0.000000 0.000000 + 15 C 0.000000 0.000000 + 16 H 0.000000 0.000000 + 17 H 0.000000 0.000000 + 18 H 0.000000 0.000000 + 19 H 0.504436 -0.001950 + 20 H -0.001950 0.510459 + Mulliken atomic charges: + 1 + 1 C -0.297786 + 2 C 0.209143 + 3 C 0.209152 + 4 C -0.297787 + 5 C -0.264141 + 6 C -0.264146 + 7 C -0.267951 + 8 C -0.267951 + 9 H 0.198066 + 10 H 0.198065 + 11 C 0.292283 + 12 C -0.495830 + 13 H 0.243790 + 14 C 0.292283 + 15 C -0.495828 + 16 H 0.243790 + 17 H 0.189953 + 18 H 0.192470 + 19 H 0.192470 + 20 H 0.189953 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.099721 + 2 C 0.209143 + 3 C 0.209152 + 4 C -0.099722 + 5 C -0.074187 + 6 C -0.074192 + 7 C -0.075480 + 8 C -0.075480 + 11 C 0.292283 + 12 C -0.252040 + 14 C 0.292283 + 15 C -0.252038 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C -0.136627 + 2 C 0.333965 + 3 C 0.333951 + 4 C -0.136596 + 5 C -0.221799 + 6 C -0.221810 + 7 C 0.315492 + 8 C 0.315488 + 9 H -0.059278 + 10 H -0.059278 + 11 C -0.132974 + 12 C -0.253952 + 13 H 0.218412 + 14 C -0.132974 + 15 C -0.253954 + 16 H 0.218412 + 17 H -0.067920 + 18 H 0.004679 + 19 H 0.004683 + 20 H -0.067919 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.195904 + 2 C 0.333965 + 3 C 0.333951 + 4 C -0.195875 + 5 C -0.289719 + 6 C -0.289729 + 7 C 0.320171 + 8 C 0.320171 + 9 H 0.000000 + 10 H 0.000000 + 11 C -0.132974 + 12 C -0.035540 + 13 H 0.000000 + 14 C -0.132974 + 15 C -0.035542 + 16 H 0.000000 + 17 H 0.000000 + 18 H 0.000000 + 19 H 0.000000 + 20 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 3720.4028 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -67.1599 YY= -55.6127 ZZ= -70.9421 + XY= 1.4650 XZ= -1.9871 YZ= -2.2116 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5883 YY= 8.9588 ZZ= -6.3705 + XY= 1.4650 XZ= -1.9871 YZ= -2.2116 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0003 YYY= 0.0019 ZZZ= 0.0009 XYY= 0.0014 + XXY= -0.0015 XXZ= -0.0002 XZZ= -0.0010 YZZ= -0.0004 + YYZ= -0.0017 XYZ= 0.0060 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4531.9462 YYYY= -490.3398 ZZZZ= -116.7399 XXXY= -7.5850 + XXXZ= -38.1920 YYYX= -96.6551 YYYZ= -15.2255 ZZZX= -1.3242 + ZZZY= -1.3580 XXYY= -587.6650 XXZZ= -847.2833 YYZZ= -135.6176 + XXYZ= -39.5762 YYXZ= 0.2835 ZZXY= 2.4419 + N-N= 4.908392576020D+02 E-N=-2.050000949739D+03 KE= 4.574147665195D+02 + Exact polarizability: -38.456 -3.139 139.003 -38.596 -5.812 51.818 + Approx polarizability:2575.416 223.511 231.689 40.593 -2.338 68.922 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 1.1 + (Enter /opt/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 2. + R6Disp: Adding dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 1.2 + (Enter /opt/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Tue Feb 24 18:29:18 2015, MaxMem= 655360000 cpu: 234.9 + (Enter /opt/g09/l716.exe) + Dipole = 2.30107436D-06-7.42825942D-06 3.16989227D-05 + Polarizability=-3.84564541D+01-3.13923027D+00 1.39002767D+02 + -3.85955130D+01-5.81238036D+00 5.18184181D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -1.1913 -0.0005 0.0003 0.0004 1.2795 3.3463 + Low frequencies --- 31.1746 36.7391 53.0258 + Diagonal vibrational polarizability: + 53.4515352 3.0788113 21.1068622 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 31.1746 36.7391 53.0256 + Red. masses -- 5.1955 5.5454 6.3444 + Frc consts -- 0.0030 0.0044 0.0105 + IR Inten -- 0.0072 0.1181 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.18 -0.09 0.05 0.08 0.15 -0.04 0.04 0.02 + 2 6 0.05 0.12 -0.08 0.06 0.07 0.14 -0.08 0.12 0.04 + 3 6 0.05 0.12 -0.08 0.06 0.07 0.14 0.08 -0.12 -0.04 + 4 6 0.02 0.18 -0.09 0.05 0.08 0.15 0.04 -0.04 -0.02 + 5 6 0.11 0.02 -0.08 0.07 0.03 0.11 -0.08 0.10 0.00 + 6 6 0.11 0.02 -0.08 0.07 0.03 0.11 0.08 -0.10 0.00 + 7 6 0.06 -0.09 -0.01 0.03 -0.03 0.01 -0.11 0.03 -0.01 + 8 6 0.06 -0.09 -0.01 0.03 -0.03 0.01 0.11 -0.03 0.01 + 9 1 0.00 0.22 -0.09 0.06 0.07 0.15 -0.07 0.02 0.00 + 10 1 0.00 0.22 -0.09 0.06 0.07 0.15 0.07 -0.02 0.00 + 11 6 -0.06 -0.11 0.08 -0.06 -0.06 -0.13 0.23 -0.01 0.01 + 12 6 -0.18 -0.12 0.17 -0.15 -0.09 -0.27 0.37 0.02 0.01 + 13 1 -0.28 -0.13 0.24 -0.22 -0.11 -0.39 0.48 0.04 0.01 + 14 6 -0.06 -0.11 0.08 -0.06 -0.06 -0.13 -0.23 0.01 -0.01 + 15 6 -0.18 -0.12 0.17 -0.15 -0.09 -0.27 -0.37 -0.02 -0.01 + 16 1 -0.28 -0.13 0.24 -0.22 -0.11 -0.39 -0.48 -0.04 -0.01 + 17 1 0.20 0.02 -0.13 0.12 0.04 0.16 -0.04 0.10 -0.02 + 18 1 0.12 -0.17 -0.02 0.06 -0.07 0.03 -0.07 -0.03 -0.02 + 19 1 0.12 -0.17 -0.02 0.06 -0.07 0.03 0.07 0.03 0.02 + 20 1 0.20 0.02 -0.13 0.12 0.04 0.16 0.04 -0.10 0.02 + 4 5 6 + A A A + Frequencies -- 74.5516 115.0980 122.1992 + Red. masses -- 3.9918 4.3464 4.9914 + Frc consts -- 0.0131 0.0339 0.0439 + IR Inten -- 2.1432 0.0000 1.2041 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 0.02 0.18 -0.04 -0.09 0.09 -0.17 0.23 0.02 + 2 6 0.03 0.01 0.13 -0.04 -0.07 0.23 -0.08 0.06 0.02 + 3 6 0.03 0.01 0.13 0.04 0.07 -0.23 -0.08 0.06 0.02 + 4 6 0.03 0.02 0.18 0.04 0.09 -0.09 -0.17 0.23 0.02 + 5 6 -0.02 -0.01 -0.10 -0.09 -0.06 0.03 -0.02 -0.05 0.00 + 6 6 -0.02 -0.01 -0.10 0.09 0.06 -0.03 -0.02 -0.05 0.00 + 7 6 -0.04 -0.03 -0.23 -0.12 -0.04 -0.17 -0.03 -0.10 0.02 + 8 6 -0.04 -0.03 -0.23 0.12 0.04 0.17 -0.03 -0.10 0.02 + 9 1 0.05 0.03 0.19 -0.15 -0.26 0.03 -0.21 0.31 0.02 + 10 1 0.05 0.03 0.19 0.15 0.26 -0.03 -0.21 0.31 0.02 + 11 6 -0.01 -0.01 -0.06 0.04 0.02 0.05 0.03 -0.09 0.00 + 12 6 0.02 0.01 0.11 -0.06 -0.02 -0.09 0.25 -0.05 -0.06 + 13 1 0.05 0.03 0.24 -0.14 -0.04 -0.20 0.39 -0.03 -0.10 + 14 6 -0.01 -0.01 -0.06 -0.04 -0.02 -0.05 0.03 -0.09 0.00 + 15 6 0.02 0.01 0.11 0.06 0.02 0.09 0.25 -0.05 -0.06 + 16 1 0.05 0.03 0.24 0.14 0.04 0.20 0.39 -0.03 -0.10 + 17 1 -0.04 -0.02 -0.20 -0.12 -0.06 0.04 0.06 -0.06 -0.04 + 18 1 -0.08 -0.05 -0.46 -0.18 -0.03 -0.38 -0.03 -0.10 0.03 + 19 1 -0.08 -0.05 -0.46 0.18 0.03 0.38 -0.03 -0.10 0.03 + 20 1 -0.04 -0.02 -0.20 0.12 0.06 -0.04 0.06 -0.06 -0.04 + 7 8 9 + A A A + Frequencies -- 170.1208 246.0169 258.9979 + Red. masses -- 3.4914 3.4463 4.4511 + Frc consts -- 0.0595 0.1229 0.1759 + IR Inten -- 0.0000 0.0000 3.4372 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.11 0.14 0.03 -0.08 0.07 0.04 -0.11 0.11 0.06 + 2 6 -0.09 0.11 0.06 0.04 -0.15 0.10 0.04 -0.17 0.02 + 3 6 0.09 -0.11 -0.06 -0.04 0.15 -0.10 0.04 -0.17 0.02 + 4 6 0.11 -0.14 -0.03 0.08 -0.07 -0.04 -0.11 0.12 0.06 + 5 6 -0.06 0.00 -0.05 -0.01 -0.11 -0.08 -0.01 -0.13 -0.09 + 6 6 0.06 0.00 0.05 0.01 0.11 0.08 -0.01 -0.13 -0.09 + 7 6 -0.08 -0.06 0.07 0.07 0.06 0.02 0.09 0.06 0.03 + 8 6 0.08 0.06 -0.07 -0.07 -0.06 -0.02 0.09 0.06 0.03 + 9 1 -0.29 0.36 0.00 -0.31 0.31 0.01 -0.19 0.30 0.07 + 10 1 0.29 -0.36 0.00 0.31 -0.31 -0.01 -0.19 0.30 0.07 + 11 6 0.05 0.06 -0.04 -0.13 -0.07 -0.03 0.17 0.08 0.02 + 12 6 -0.13 0.04 0.09 0.11 -0.02 0.04 -0.13 0.02 -0.03 + 13 1 -0.24 0.03 0.18 0.24 0.00 0.06 -0.28 -0.01 -0.05 + 14 6 -0.05 -0.06 0.04 0.13 0.07 0.03 0.17 0.08 0.02 + 15 6 0.13 -0.04 -0.09 -0.11 0.02 -0.04 -0.13 0.02 -0.03 + 16 1 0.24 -0.03 -0.18 -0.24 0.00 -0.06 -0.28 -0.01 -0.05 + 17 1 -0.01 -0.02 -0.25 -0.17 -0.14 -0.27 -0.16 -0.15 -0.22 + 18 1 -0.05 -0.09 0.08 0.00 0.14 0.01 0.02 0.17 0.07 + 19 1 0.05 0.09 -0.08 0.00 -0.14 -0.01 0.02 0.17 0.07 + 20 1 0.01 0.02 0.25 0.17 0.14 0.27 -0.16 -0.15 -0.22 + 10 11 12 + A A A + Frequencies -- 294.6947 337.1474 387.6456 + Red. masses -- 4.3574 5.3265 3.2492 + Frc consts -- 0.2230 0.3567 0.2877 + IR Inten -- 1.5920 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.09 0.06 -0.11 0.05 -0.18 0.01 0.03 0.00 0.00 + 2 6 0.00 -0.06 0.02 -0.01 -0.15 -0.08 0.01 0.09 0.05 + 3 6 0.00 -0.06 0.02 0.01 0.15 0.08 -0.01 -0.09 -0.05 + 4 6 -0.09 0.06 -0.11 -0.05 0.18 -0.01 -0.03 0.00 0.00 + 5 6 0.05 -0.03 0.23 -0.13 -0.04 -0.18 0.05 0.03 0.04 + 6 6 0.05 -0.03 0.23 0.13 0.04 0.18 -0.05 -0.03 -0.04 + 7 6 0.02 0.01 -0.11 -0.09 0.00 0.08 0.02 -0.01 -0.09 + 8 6 0.02 0.01 -0.11 0.09 0.00 -0.08 -0.02 0.01 0.09 + 9 1 -0.11 -0.03 -0.13 0.16 -0.36 0.02 0.06 -0.07 0.00 + 10 1 -0.11 -0.03 -0.13 -0.16 0.36 -0.02 -0.06 0.07 0.00 + 11 6 0.06 0.01 -0.19 0.12 -0.01 -0.20 -0.09 -0.02 -0.20 + 12 6 -0.03 0.02 0.12 -0.02 -0.01 0.11 0.04 0.03 0.16 + 13 1 -0.09 0.01 0.18 -0.13 -0.03 0.08 -0.05 -0.04 -0.50 + 14 6 0.06 0.01 -0.19 -0.12 0.01 0.20 0.09 0.02 0.20 + 15 6 -0.03 0.02 0.12 0.02 0.01 -0.11 -0.04 -0.03 -0.16 + 16 1 -0.09 0.01 0.18 0.13 0.03 -0.08 0.05 0.04 0.50 + 17 1 0.05 0.00 0.49 -0.21 -0.05 -0.21 0.10 0.03 -0.02 + 18 1 -0.03 0.05 -0.16 -0.06 -0.02 0.15 -0.02 -0.04 -0.35 + 19 1 -0.03 0.05 -0.16 0.06 0.02 -0.15 0.02 0.04 0.35 + 20 1 0.05 0.00 0.49 0.21 0.05 0.21 -0.10 -0.03 0.02 + 13 14 15 + A A A + Frequencies -- 392.1247 447.9784 451.7014 + Red. masses -- 2.7157 2.0192 7.5543 + Frc consts -- 0.2460 0.2388 0.9081 + IR Inten -- 20.1808 0.0000 20.4872 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.00 -0.06 0.04 -0.06 0.02 -0.01 -0.12 0.07 + 2 6 0.00 0.01 0.03 -0.04 0.12 0.07 -0.23 0.28 -0.05 + 3 6 0.00 0.01 0.03 0.04 -0.12 -0.07 -0.23 0.28 -0.05 + 4 6 -0.01 0.00 -0.06 -0.04 0.06 -0.02 -0.01 -0.12 0.07 + 5 6 0.01 0.00 0.07 0.00 0.01 -0.07 -0.05 -0.01 -0.01 + 6 6 0.01 0.00 0.07 0.00 -0.01 0.07 -0.05 -0.01 -0.01 + 7 6 -0.01 -0.01 -0.09 0.02 -0.01 0.02 0.00 -0.05 0.01 + 8 6 -0.01 -0.01 -0.09 -0.02 0.01 -0.02 0.00 -0.05 0.01 + 9 1 -0.04 -0.05 -0.07 0.09 -0.24 0.01 0.13 -0.23 0.09 + 10 1 -0.04 -0.05 -0.07 -0.09 0.24 -0.01 0.13 -0.23 0.09 + 11 6 0.05 0.02 0.18 -0.10 0.00 -0.02 0.35 0.00 -0.06 + 12 6 -0.03 -0.02 -0.15 0.01 0.02 -0.05 -0.07 -0.09 0.02 + 13 1 0.09 0.06 0.53 0.16 0.10 0.56 -0.17 -0.10 0.07 + 14 6 0.05 0.02 0.18 0.10 0.00 0.02 0.35 0.00 -0.06 + 15 6 -0.03 -0.02 -0.15 -0.01 -0.02 0.05 -0.07 -0.09 0.02 + 16 1 0.09 0.06 0.53 -0.16 -0.10 -0.56 -0.17 -0.10 0.07 + 17 1 0.01 0.00 0.05 0.08 0.01 -0.13 0.19 0.00 0.00 + 18 1 -0.06 -0.03 -0.33 -0.03 0.01 -0.10 -0.12 0.14 0.09 + 19 1 -0.06 -0.03 -0.33 0.03 -0.01 0.10 -0.12 0.14 0.09 + 20 1 0.01 0.00 0.05 -0.08 -0.01 0.13 0.19 0.00 0.00 + 16 17 18 + A A A + Frequencies -- 467.5289 470.9609 508.9195 + Red. masses -- 1.3794 2.8810 2.8531 + Frc consts -- 0.1776 0.3765 0.4354 + IR Inten -- 140.0541 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.01 -0.06 0.04 0.05 -0.02 -0.07 0.03 -0.03 + 2 6 0.00 0.02 0.07 0.14 -0.05 0.07 -0.07 -0.06 -0.15 + 3 6 0.00 0.02 0.07 -0.14 0.05 -0.07 0.07 0.06 0.15 + 4 6 -0.01 -0.01 -0.06 -0.04 -0.05 0.02 0.07 -0.03 0.03 + 5 6 0.00 0.00 0.01 0.10 0.05 0.02 -0.07 -0.03 0.13 + 6 6 0.00 0.00 0.01 -0.10 -0.05 -0.02 0.07 0.03 -0.13 + 7 6 -0.01 0.00 -0.03 0.04 0.03 -0.05 -0.06 -0.03 -0.07 + 8 6 -0.01 0.00 -0.03 -0.04 -0.03 0.05 0.06 0.03 0.07 + 9 1 -0.08 -0.04 -0.09 -0.01 0.16 -0.02 -0.03 0.11 0.00 + 10 1 -0.08 -0.04 -0.09 0.01 -0.16 0.02 0.03 -0.11 0.00 + 11 6 0.03 0.01 0.07 0.16 0.00 -0.09 -0.07 -0.02 -0.08 + 12 6 0.00 0.00 0.03 -0.05 -0.04 -0.01 0.02 0.01 -0.02 + 13 1 -0.12 -0.07 -0.59 0.04 0.02 0.51 0.06 0.06 0.46 + 14 6 0.03 0.01 0.07 -0.16 0.00 0.09 0.07 0.02 0.08 + 15 6 0.00 0.00 0.03 0.05 0.04 0.01 -0.02 -0.01 0.02 + 16 1 -0.12 -0.07 -0.59 -0.04 -0.02 -0.51 -0.06 -0.06 -0.46 + 17 1 0.00 -0.01 -0.07 0.01 0.04 -0.06 -0.08 -0.03 0.16 + 18 1 -0.06 -0.03 -0.30 0.08 -0.12 -0.32 -0.17 0.01 -0.35 + 19 1 -0.06 -0.03 -0.30 -0.08 0.12 0.32 0.17 -0.01 0.35 + 20 1 0.00 -0.01 -0.07 -0.01 -0.04 0.06 0.08 0.03 -0.16 + 19 20 21 + A A A + Frequencies -- 524.6328 596.2552 597.3321 + Red. masses -- 3.5969 1.2354 1.2275 + Frc consts -- 0.5833 0.2588 0.2581 + IR Inten -- 14.4119 76.5771 0.0002 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.03 -0.15 0.01 0.01 0.00 -0.01 -0.01 0.00 + 2 6 0.03 0.06 0.26 0.01 -0.01 0.00 -0.02 0.00 -0.01 + 3 6 0.03 0.06 0.26 0.01 -0.01 0.00 0.02 0.00 0.01 + 4 6 0.00 -0.03 -0.15 0.01 0.01 0.00 0.01 0.01 0.00 + 5 6 -0.02 -0.01 -0.10 0.00 0.01 0.00 -0.01 -0.01 0.00 + 6 6 -0.02 -0.01 -0.10 0.00 0.01 0.00 0.01 0.01 0.00 + 7 6 0.01 0.01 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 + 8 6 0.01 0.01 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 + 9 1 -0.25 -0.06 -0.24 0.01 0.01 0.00 -0.01 -0.01 0.00 + 10 1 -0.25 -0.06 -0.24 0.01 0.01 0.00 0.01 0.01 0.00 + 11 6 0.00 -0.01 -0.09 0.03 0.00 -0.01 0.02 0.00 -0.01 + 12 6 -0.01 -0.01 -0.01 -0.09 -0.02 0.02 -0.09 -0.02 0.02 + 13 1 0.06 0.04 0.37 0.68 0.11 -0.14 0.68 0.11 -0.14 + 14 6 0.00 -0.01 -0.09 0.03 0.00 -0.01 -0.02 0.00 0.01 + 15 6 -0.01 -0.01 -0.01 -0.09 -0.02 0.02 0.09 0.02 -0.02 + 16 1 0.06 0.04 0.37 0.68 0.11 -0.14 -0.68 -0.11 0.14 + 17 1 -0.02 -0.03 -0.25 -0.01 0.01 0.00 0.00 -0.01 0.01 + 18 1 0.03 0.03 0.23 -0.01 0.00 0.01 0.00 0.01 0.00 + 19 1 0.03 0.03 0.23 -0.01 0.00 0.01 0.00 -0.01 0.00 + 20 1 -0.02 -0.03 -0.25 -0.01 0.01 0.00 0.00 0.01 -0.01 + 22 23 24 + A A A + Frequencies -- 663.2524 675.7022 738.6265 + Red. masses -- 1.4859 1.5044 6.0357 + Frc consts -- 0.3851 0.4047 1.9401 + IR Inten -- 31.7656 0.0000 172.6233 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.01 0.01 -0.01 0.02 0.01 0.08 0.08 -0.03 + 2 6 -0.01 0.00 -0.03 0.00 0.00 0.02 0.14 -0.13 -0.01 + 3 6 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.14 -0.13 -0.01 + 4 6 0.01 -0.01 0.01 0.01 -0.02 -0.01 0.08 0.08 -0.03 + 5 6 0.00 0.00 0.02 0.01 0.00 -0.01 -0.14 0.24 0.00 + 6 6 0.00 0.00 0.02 -0.01 0.00 0.01 -0.14 0.24 0.00 + 7 6 0.02 0.01 0.12 -0.02 -0.01 -0.13 -0.22 -0.02 0.04 + 8 6 0.02 0.01 0.12 0.02 0.01 0.13 -0.22 -0.02 0.04 + 9 1 -0.04 0.13 0.01 -0.01 -0.02 0.00 0.09 0.09 -0.03 + 10 1 -0.04 0.13 0.01 0.01 0.02 0.00 0.09 0.09 -0.03 + 11 6 -0.01 -0.01 -0.06 -0.01 -0.01 -0.06 0.17 -0.06 -0.03 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.01 + 13 1 0.03 0.02 0.13 0.02 0.01 0.14 -0.23 -0.17 0.06 + 14 6 -0.01 -0.01 -0.06 0.01 0.01 0.06 0.17 -0.06 -0.03 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.01 + 16 1 0.03 0.02 0.13 -0.02 -0.01 -0.14 -0.23 -0.17 0.06 + 17 1 -0.04 -0.03 -0.22 0.05 0.02 0.20 -0.23 0.23 -0.01 + 18 1 -0.11 -0.07 -0.61 0.12 0.07 0.63 -0.25 0.02 0.04 + 19 1 -0.11 -0.07 -0.61 -0.12 -0.07 -0.63 -0.25 0.02 0.05 + 20 1 -0.04 -0.03 -0.22 -0.05 -0.02 -0.20 -0.23 0.23 -0.01 + 25 26 27 + A A A + Frequencies -- 749.1188 792.6190 834.7064 + Red. masses -- 6.2201 1.3300 1.7059 + Frc consts -- 2.0566 0.4923 0.7003 + IR Inten -- 0.0000 20.2715 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.07 0.06 -0.06 -0.04 0.06 0.00 -0.08 0.14 0.00 + 2 6 0.17 -0.11 0.05 0.01 -0.01 0.02 0.02 -0.03 0.01 + 3 6 -0.17 0.11 -0.05 0.01 -0.01 0.02 -0.02 0.03 -0.01 + 4 6 -0.07 -0.06 0.06 -0.04 0.06 0.00 0.08 -0.14 0.00 + 5 6 -0.10 0.29 -0.02 -0.01 -0.01 -0.08 -0.01 -0.01 -0.07 + 6 6 0.10 -0.29 0.02 -0.01 -0.01 -0.08 0.01 0.01 0.07 + 7 6 -0.19 -0.01 0.02 0.01 0.01 0.05 0.01 0.01 0.03 + 8 6 0.19 0.01 -0.02 0.01 0.01 0.05 -0.01 -0.01 -0.03 + 9 1 0.09 0.18 -0.03 0.27 -0.51 0.01 0.25 -0.49 0.01 + 10 1 -0.09 -0.18 0.03 0.27 -0.51 0.01 -0.25 0.49 -0.01 + 11 6 -0.17 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 -0.02 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.19 0.17 -0.05 0.00 0.00 0.02 0.00 0.00 -0.01 + 14 6 0.17 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 0.02 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 -0.19 -0.17 0.05 0.00 0.00 0.02 0.00 0.00 0.01 + 17 1 -0.18 0.27 -0.05 0.06 0.04 0.34 0.06 0.05 0.38 + 18 1 -0.17 0.00 0.12 -0.03 -0.02 -0.18 -0.02 -0.01 -0.13 + 19 1 0.17 0.00 -0.12 -0.03 -0.02 -0.18 0.02 0.01 0.13 + 20 1 0.18 -0.27 0.05 0.06 0.04 0.34 -0.06 -0.05 -0.38 + 28 29 30 + A A A + Frequencies -- 905.5425 907.9077 917.0144 + Red. masses -- 4.6674 2.0252 1.8227 + Frc consts -- 2.2550 0.9836 0.9031 + IR Inten -- 7.4827 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.15 -0.06 0.04 0.08 -0.01 -0.05 -0.03 -0.07 0.05 + 2 6 -0.05 -0.04 0.01 0.03 0.02 0.03 -0.03 0.00 -0.01 + 3 6 -0.05 -0.04 0.01 -0.03 -0.02 -0.03 0.03 0.00 0.01 + 4 6 -0.15 -0.06 0.04 -0.08 0.01 0.05 0.03 0.07 -0.05 + 5 6 -0.02 0.20 0.01 0.02 -0.08 -0.06 -0.04 0.06 -0.07 + 6 6 -0.02 0.20 0.00 -0.02 0.08 0.06 0.04 -0.06 0.07 + 7 6 0.20 0.16 -0.06 -0.10 -0.07 0.04 0.09 0.07 -0.01 + 8 6 0.19 0.16 -0.06 0.10 0.07 -0.04 -0.09 -0.07 0.01 + 9 1 -0.14 -0.21 0.02 -0.03 0.34 -0.04 -0.28 0.24 0.01 + 10 1 -0.14 -0.21 0.02 0.03 -0.34 0.04 0.28 -0.24 -0.01 + 11 6 -0.02 -0.10 0.01 -0.02 -0.05 0.00 0.01 0.04 -0.01 + 12 6 0.03 -0.14 0.01 0.01 -0.06 0.01 -0.01 0.06 0.00 + 13 1 0.09 -0.15 0.00 0.05 -0.07 0.00 -0.04 0.06 0.00 + 14 6 -0.02 -0.10 0.01 0.02 0.05 0.00 -0.01 -0.04 0.01 + 15 6 0.03 -0.14 0.01 -0.01 0.06 -0.01 0.01 -0.06 0.00 + 16 1 0.09 -0.15 0.00 -0.05 0.07 0.00 0.04 -0.06 0.00 + 17 1 -0.27 0.18 -0.17 0.25 -0.02 0.48 -0.03 0.13 0.52 + 18 1 0.33 0.01 -0.03 -0.18 -0.02 -0.08 0.11 0.00 -0.15 + 19 1 0.33 0.01 -0.03 0.18 0.02 0.08 -0.11 0.00 0.15 + 20 1 -0.27 0.18 -0.17 -0.25 0.02 -0.48 0.03 -0.13 -0.52 + 31 32 33 + A A A + Frequencies -- 924.0614 997.6915 1073.0653 + Red. masses -- 1.2012 5.6155 2.4685 + Frc consts -- 0.6043 3.2933 1.6747 + IR Inten -- 26.1918 0.0000 99.0095 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.05 0.01 0.04 0.03 0.39 0.11 0.05 -0.04 + 2 6 0.00 0.00 0.01 0.01 -0.05 -0.11 -0.01 0.05 0.01 + 3 6 0.00 0.00 0.01 -0.01 0.05 0.11 -0.01 0.05 0.01 + 4 6 0.01 -0.05 0.01 -0.04 -0.03 -0.39 0.11 0.05 -0.04 + 5 6 -0.01 0.01 -0.07 0.15 0.07 -0.01 -0.09 -0.11 0.03 + 6 6 -0.01 0.01 -0.07 -0.15 -0.07 0.01 -0.09 -0.11 0.03 + 7 6 0.01 0.02 0.01 -0.10 -0.04 0.03 0.03 0.12 -0.02 + 8 6 0.01 0.02 0.01 0.10 0.04 -0.03 0.03 0.12 -0.02 + 9 1 -0.21 0.37 0.00 -0.17 -0.06 0.30 0.27 0.12 0.02 + 10 1 -0.21 0.37 0.00 0.17 0.06 -0.30 0.27 0.12 0.02 + 11 6 0.00 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.05 0.01 + 12 6 0.00 -0.01 0.00 0.01 -0.04 0.00 0.02 -0.08 0.01 + 13 1 0.01 -0.01 0.00 0.04 -0.04 0.00 0.04 -0.09 0.00 + 14 6 0.00 -0.01 0.01 0.03 0.02 -0.01 -0.03 -0.05 0.01 + 15 6 0.00 -0.01 0.00 -0.01 0.04 0.00 0.02 -0.08 0.01 + 16 1 0.01 -0.01 0.00 -0.04 0.04 0.00 0.04 -0.09 0.00 + 17 1 0.08 0.09 0.53 0.37 0.07 -0.06 -0.41 -0.12 0.09 + 18 1 0.00 -0.01 -0.10 -0.07 -0.11 -0.04 -0.14 0.35 -0.01 + 19 1 0.00 -0.01 -0.10 0.07 0.11 0.04 -0.14 0.35 -0.01 + 20 1 0.08 0.09 0.53 -0.37 -0.07 0.06 -0.41 -0.12 0.09 + 34 35 36 + A A A + Frequencies -- 1096.5836 1178.4132 1178.5241 + Red. masses -- 2.4177 1.6695 1.7089 + Frc consts -- 1.7129 1.3659 1.3984 + IR Inten -- 0.0000 17.8279 0.0010 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.11 0.06 0.06 0.03 0.01 -0.02 -0.07 -0.04 -0.07 + 2 6 -0.01 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.01 + 3 6 0.01 -0.03 0.00 -0.01 0.01 0.01 0.01 0.02 0.01 + 4 6 -0.11 -0.06 -0.06 0.03 0.01 -0.02 0.07 0.04 0.07 + 5 6 0.01 -0.09 0.01 -0.10 0.01 0.01 0.09 0.01 -0.01 + 6 6 -0.01 0.09 -0.01 -0.10 0.01 0.01 -0.09 -0.01 0.01 + 7 6 -0.03 0.15 -0.01 0.07 -0.10 0.00 -0.06 0.07 0.00 + 8 6 0.03 -0.15 0.01 0.07 -0.09 0.00 0.06 -0.08 0.00 + 9 1 0.28 0.13 0.12 0.15 0.08 0.03 -0.32 -0.17 -0.18 + 10 1 -0.28 -0.13 -0.12 0.15 0.08 0.03 0.32 0.18 0.18 + 11 6 0.03 0.05 -0.01 0.02 0.03 -0.01 0.01 0.02 0.00 + 12 6 -0.02 0.09 -0.01 -0.01 0.05 0.00 -0.01 0.04 0.00 + 13 1 -0.03 0.10 0.00 -0.02 0.06 0.00 -0.01 0.04 0.00 + 14 6 -0.03 -0.05 0.01 0.02 0.03 -0.01 -0.01 -0.02 0.00 + 15 6 0.02 -0.09 0.01 -0.01 0.05 0.00 0.01 -0.04 0.00 + 16 1 0.03 -0.10 0.00 -0.02 0.06 0.00 0.01 -0.04 0.00 + 17 1 -0.20 -0.10 0.05 -0.39 0.01 0.08 0.40 0.01 -0.09 + 18 1 -0.26 0.44 -0.01 0.32 -0.42 -0.01 -0.22 0.29 0.01 + 19 1 0.26 -0.44 0.01 0.32 -0.41 -0.01 0.23 -0.29 -0.01 + 20 1 0.20 0.10 -0.05 -0.39 0.01 0.08 -0.40 -0.01 0.09 + 37 38 39 + A A A + Frequencies -- 1290.9681 1343.8614 1391.6130 + Red. masses -- 1.2051 1.2790 2.2199 + Frc consts -- 1.1834 1.3609 2.5329 + IR Inten -- 446.5958 0.0000 9.7356 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.06 -0.03 -0.05 -0.04 -0.02 0.01 -0.04 -0.03 0.00 + 2 6 -0.01 -0.02 0.04 0.00 -0.03 0.02 -0.01 0.03 0.00 + 3 6 -0.01 -0.02 0.04 0.00 0.03 -0.02 -0.01 0.03 0.00 + 4 6 -0.06 -0.03 -0.05 0.04 0.02 -0.01 -0.04 -0.03 0.00 + 5 6 0.01 0.02 0.00 -0.07 0.02 0.01 0.17 -0.03 -0.03 + 6 6 0.01 0.02 0.00 0.07 -0.02 -0.01 0.17 -0.03 -0.03 + 7 6 0.00 0.01 0.00 0.05 -0.02 -0.01 -0.12 0.07 0.01 + 8 6 0.00 0.01 0.00 -0.05 0.02 0.01 -0.12 0.07 0.01 + 9 1 0.55 0.31 0.22 0.35 0.21 0.19 0.09 0.04 0.06 + 10 1 0.55 0.31 0.22 -0.35 -0.21 -0.19 0.09 0.04 0.06 + 11 6 0.00 0.00 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 + 14 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 16 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 + 17 1 0.21 0.02 -0.05 0.48 0.04 -0.10 -0.56 -0.05 0.10 + 18 1 0.00 0.01 0.00 -0.10 0.18 0.00 0.15 -0.29 0.01 + 19 1 0.00 0.01 0.00 0.10 -0.18 0.00 0.15 -0.29 0.01 + 20 1 0.21 0.02 -0.05 -0.48 -0.04 0.10 -0.56 -0.05 0.10 + 40 41 42 + A A A + Frequencies -- 1402.4379 1435.8551 1460.7596 + Red. masses -- 1.7046 1.6068 1.9508 + Frc consts -- 1.9754 1.9518 2.4526 + IR Inten -- 0.0000 26.6584 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 -0.02 -0.02 -0.04 -0.02 0.00 -0.12 -0.07 -0.01 + 2 6 -0.05 -0.02 0.02 0.02 0.01 0.00 -0.01 0.01 0.01 + 3 6 0.05 0.02 -0.02 0.02 0.01 0.00 0.01 -0.01 -0.01 + 4 6 0.04 0.02 0.02 -0.04 -0.02 0.00 0.12 0.07 0.01 + 5 6 0.05 -0.03 0.00 0.06 0.05 -0.02 0.13 0.04 -0.03 + 6 6 -0.05 0.03 0.00 0.06 0.05 -0.02 -0.13 -0.04 0.03 + 7 6 -0.08 0.12 0.00 0.05 -0.12 0.00 -0.01 -0.06 0.01 + 8 6 0.08 -0.12 0.00 0.05 -0.12 0.00 0.01 0.06 -0.01 + 9 1 0.30 0.16 0.12 0.04 0.02 0.04 0.32 0.17 0.19 + 10 1 -0.30 -0.16 -0.12 0.04 0.02 0.04 -0.32 -0.17 -0.19 + 11 6 -0.03 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 + 12 6 0.00 0.03 0.00 -0.01 0.03 0.00 0.00 -0.02 0.00 + 13 1 0.01 0.03 0.00 0.00 0.04 0.00 0.01 -0.02 0.00 + 14 6 0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 + 15 6 0.00 -0.03 0.00 -0.01 0.03 0.00 0.00 0.02 0.00 + 16 1 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.01 0.02 0.00 + 17 1 0.12 -0.03 -0.02 -0.39 0.05 0.07 -0.44 0.03 0.07 + 18 1 0.35 -0.45 -0.01 -0.36 0.42 0.02 -0.22 0.21 0.02 + 19 1 -0.35 0.45 0.01 -0.36 0.42 0.02 0.22 -0.21 -0.02 + 20 1 -0.12 0.03 0.02 -0.39 0.05 0.07 0.44 -0.03 -0.07 + 43 44 45 + A A A + Frequencies -- 1796.8059 1949.1198 2116.7024 + Red. masses -- 9.8136 10.6049 6.5787 + Frc consts -- 18.6673 23.7375 17.3664 + IR Inten -- 0.0000 941.7456 0.0001 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.23 0.12 -0.08 -0.27 -0.14 0.04 0.01 0.00 0.00 + 2 6 -0.45 -0.25 0.10 0.46 0.26 -0.10 -0.03 -0.02 0.01 + 3 6 0.45 0.25 -0.10 0.46 0.26 -0.10 0.03 0.02 -0.01 + 4 6 -0.23 -0.12 0.08 -0.27 -0.14 0.04 -0.01 0.00 0.00 + 5 6 0.13 0.14 -0.04 -0.17 -0.12 0.05 0.03 0.01 -0.01 + 6 6 -0.13 -0.14 0.04 -0.17 -0.12 0.05 -0.03 -0.01 0.01 + 7 6 0.07 -0.07 0.00 -0.02 0.02 0.00 0.01 -0.07 0.01 + 8 6 -0.07 0.07 0.00 -0.02 0.02 0.00 -0.01 0.07 -0.01 + 9 1 0.07 0.03 -0.21 -0.08 -0.04 0.16 0.01 0.00 0.00 + 10 1 -0.07 -0.03 0.21 -0.08 -0.04 0.16 -0.01 0.00 0.00 + 11 6 0.00 0.04 0.00 -0.01 0.06 0.00 0.08 -0.40 0.03 + 12 6 0.01 -0.05 0.00 0.01 -0.05 0.00 -0.06 0.28 -0.02 + 13 1 0.01 -0.07 0.01 0.02 -0.08 0.01 -0.09 0.48 -0.04 + 14 6 0.00 -0.04 0.00 -0.01 0.06 0.00 -0.08 0.40 -0.03 + 15 6 -0.01 0.05 0.00 0.01 -0.05 0.00 0.06 -0.28 0.02 + 16 1 -0.01 0.07 -0.01 0.02 -0.08 0.01 0.09 -0.48 0.04 + 17 1 -0.01 0.15 -0.03 0.00 -0.13 0.02 -0.02 0.00 0.00 + 18 1 -0.07 0.13 -0.02 0.04 -0.06 0.00 -0.02 -0.04 0.01 + 19 1 0.07 -0.13 0.02 0.04 -0.06 0.00 0.02 0.04 -0.01 + 20 1 0.01 -0.15 0.03 0.00 -0.13 0.02 0.02 0.00 0.00 + 46 47 48 + A A A + Frequencies -- 2118.0849 3157.9801 3158.2000 + Red. masses -- 6.5912 1.0862 1.0867 + Frc consts -- 17.4221 6.3825 6.3861 + IR Inten -- 24.3205 0.0078 17.5147 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.04 0.01 -0.01 0.00 -0.06 0.01 0.00 0.06 -0.01 + 6 6 0.04 0.01 -0.01 0.00 0.06 -0.01 0.00 0.06 -0.01 + 7 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 + 8 6 0.01 -0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 + 9 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 + 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 + 11 6 -0.08 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 0.06 -0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.09 -0.48 0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 14 6 -0.08 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 0.05 -0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 0.09 -0.48 0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 17 1 -0.02 0.00 0.00 -0.03 0.68 -0.08 0.03 -0.71 0.08 + 18 1 -0.02 -0.04 0.01 -0.07 -0.06 0.02 0.08 0.06 -0.02 + 19 1 -0.02 -0.04 0.01 0.08 0.06 -0.02 0.07 0.06 -0.02 + 20 1 -0.02 0.00 0.00 0.03 -0.71 0.08 0.03 -0.68 0.08 + 49 50 51 + A A A + Frequencies -- 3196.3013 3203.5250 3205.8945 + Red. masses -- 1.0907 1.0887 1.0884 + Frc consts -- 6.5651 6.5831 6.5905 + IR Inten -- 0.0000 4.5209 0.0008 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.01 -0.06 0.02 0.01 -0.06 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 -0.02 -0.01 0.06 0.02 0.01 -0.05 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 + 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.01 + 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.04 -0.01 + 9 1 -0.23 -0.11 0.66 -0.22 -0.10 0.65 0.00 0.00 0.01 + 10 1 0.23 0.11 -0.66 -0.22 -0.10 0.65 0.00 0.00 -0.01 + 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.10 -0.01 + 18 1 -0.01 -0.01 0.00 0.09 0.07 -0.02 0.54 0.42 -0.14 + 19 1 0.01 0.01 0.00 0.09 0.07 -0.02 -0.54 -0.42 0.15 + 20 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 -0.10 0.01 + 52 53 54 + A A A + Frequencies -- 3206.0465 3503.6073 3504.0269 + Red. masses -- 1.0887 1.1437 1.1440 + Frc consts -- 6.5929 8.2718 8.2760 + IR Inten -- 47.9523 0.0008 103.2820 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 -0.05 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 8 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 9 1 0.04 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 + 10 1 0.04 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 + 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 + 12 6 0.00 0.00 0.00 0.01 -0.08 0.01 0.01 -0.07 0.01 + 13 1 0.00 0.00 0.00 -0.13 0.69 -0.06 -0.13 0.69 -0.06 + 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 + 15 6 0.00 0.00 0.00 -0.01 0.07 -0.01 0.01 -0.08 0.01 + 16 1 0.00 0.00 0.00 0.13 -0.69 0.06 -0.13 0.69 -0.06 + 17 1 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 18 1 0.53 0.42 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 + 19 1 0.53 0.41 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 + 20 1 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 6 and mass 12.00000 + Atom 15 has atomic number 6 and mass 12.00000 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 1 and mass 1.00783 + Atom 18 has atomic number 1 and mass 1.00783 + Atom 19 has atomic number 1 and mass 1.00783 + Atom 20 has atomic number 1 and mass 1.00783 + Molecular mass: 152.06260 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 760.283825940.435226591.56941 + X 1.00000 0.00241 -0.00164 + Y -0.00243 0.99992 -0.01256 + Z 0.00161 0.01256 0.99992 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.11392 0.01458 0.01314 + Rotational constants (GHZ): 2.37377 0.30381 0.27380 + Zero-point vibrational energy 374786.8 (Joules/Mol) + 89.57620 (Kcal/Mol) + Warning -- explicit consideration of 21 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 44.85 52.86 76.29 107.26 165.60 + (Kelvin) 175.82 244.77 353.96 372.64 424.00 + 485.08 557.73 564.18 644.54 649.90 + 672.67 677.61 732.22 754.83 857.88 + 859.43 954.27 972.18 1062.72 1077.81 + 1140.40 1200.95 1302.87 1306.28 1319.38 + 1329.52 1435.45 1543.90 1577.74 1695.47 + 1695.63 1857.41 1933.51 2002.22 2017.79 + 2065.87 2101.70 2585.20 2804.35 3045.46 + 3047.45 4543.62 4543.94 4598.76 4609.15 + 4612.56 4612.78 5040.90 5041.51 + + Zero-point correction= 0.142749 (Hartree/Particle) + Thermal correction to Energy= 0.156095 + Thermal correction to Enthalpy= 0.157039 + Thermal correction to Gibbs Free Energy= 0.101347 + Sum of electronic and zero-point Energies= -461.102950 + Sum of electronic and thermal Energies= -461.089604 + Sum of electronic and thermal Enthalpies= -461.088659 + Sum of electronic and thermal Free Energies= -461.144352 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 97.951 47.857 117.214 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 40.967 + Rotational 0.889 2.981 31.765 + Vibrational 96.174 41.895 44.481 + Vibration 1 0.594 1.983 5.753 + Vibration 2 0.594 1.982 5.428 + Vibration 3 0.596 1.976 4.701 + Vibration 4 0.599 1.966 4.029 + Vibration 5 0.608 1.937 3.181 + Vibration 6 0.610 1.931 3.065 + Vibration 7 0.625 1.879 2.434 + Vibration 8 0.660 1.769 1.759 + Vibration 9 0.668 1.748 1.669 + Vibration 10 0.689 1.684 1.447 + Vibration 11 0.718 1.601 1.226 + Vibration 12 0.756 1.497 1.009 + Vibration 13 0.760 1.487 0.992 + Vibration 14 0.807 1.365 0.802 + Vibration 15 0.810 1.357 0.791 + Vibration 16 0.825 1.322 0.745 + Vibration 17 0.828 1.314 0.735 + Vibration 18 0.864 1.230 0.636 + Vibration 19 0.880 1.195 0.599 + Vibration 20 0.954 1.040 0.456 + Vibration 21 0.955 1.037 0.454 + Q Log10(Q) Ln(Q) + Total Bot 0.241893D-46 -46.616377 -107.338176 + Total V=0 0.110498D+20 19.043355 43.848945 + Vib (Bot) 0.168033D-60 -60.774604 -139.938698 + Vib (Bot) 1 0.664098D+01 0.822232 1.893259 + Vib (Bot) 2 0.563306D+01 0.750745 1.728653 + Vib (Bot) 3 0.389738D+01 0.590772 1.360303 + Vib (Bot) 4 0.276468D+01 0.441646 1.016926 + Vib (Bot) 5 0.177749D+01 0.249806 0.575200 + Vib (Bot) 6 0.167147D+01 0.223099 0.513705 + Vib (Bot) 7 0.118456D+01 0.073557 0.169371 + Vib (Bot) 8 0.794814D+00 -0.099735 -0.229648 + Vib (Bot) 9 0.750305D+00 -0.124762 -0.287276 + Vib (Bot) 10 0.647249D+00 -0.188929 -0.435025 + Vib (Bot) 11 0.551743D+00 -0.258263 -0.594672 + Vib (Bot) 12 0.463911D+00 -0.333565 -0.768063 + Vib (Bot) 13 0.457145D+00 -0.339946 -0.782756 + Vib (Bot) 14 0.383430D+00 -0.416314 -0.958598 + Vib (Bot) 15 0.379123D+00 -0.421220 -0.969895 + Vib (Bot) 16 0.361528D+00 -0.441858 -1.017415 + Vib (Bot) 17 0.357859D+00 -0.446288 -1.027616 + Vib (Bot) 18 0.320380D+00 -0.494335 -1.138248 + Vib (Bot) 19 0.306361D+00 -0.513766 -1.182990 + Vib (Bot) 20 0.251393D+00 -0.599646 -1.380737 + Vib (Bot) 21 0.250664D+00 -0.600909 -1.383644 + Vib (V=0) 0.767588D+05 4.885128 11.248424 + Vib (V=0) 1 0.715977D+01 0.854899 1.968478 + Vib (V=0) 2 0.615521D+01 0.789243 1.817299 + Vib (V=0) 3 0.442932D+01 0.646337 1.488245 + Vib (V=0) 4 0.330953D+01 0.519767 1.196807 + Vib (V=0) 5 0.234647D+01 0.370415 0.852912 + Vib (V=0) 6 0.224465D+01 0.351149 0.808552 + Vib (V=0) 7 0.178576D+01 0.251823 0.579844 + Vib (V=0) 8 0.143900D+01 0.158062 0.363951 + Vib (V=0) 9 0.140164D+01 0.146637 0.337644 + Vib (V=0) 10 0.131788D+01 0.119877 0.276026 + Vib (V=0) 11 0.124459D+01 0.095028 0.218810 + Vib (V=0) 12 0.118207D+01 0.072642 0.167263 + Vib (V=0) 13 0.117748D+01 0.070954 0.163378 + Vib (V=0) 14 0.113009D+01 0.053115 0.122301 + Vib (V=0) 15 0.112748D+01 0.052110 0.119987 + Vib (V=0) 16 0.111701D+01 0.048057 0.110656 + Vib (V=0) 17 0.111487D+01 0.047224 0.108736 + Vib (V=0) 18 0.109384D+01 0.038953 0.089692 + Vib (V=0) 19 0.108639D+01 0.035987 0.082863 + Vib (V=0) 20 0.105964D+01 0.025159 0.057931 + Vib (V=0) 21 0.105931D+01 0.025025 0.057622 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.737036D+08 7.867489 18.115562 + Rotational 0.195316D+07 6.290738 14.484959 + + xxx + IR Spectrum + + 33 333333 22 1 1 1111 1 1 11 11 + 55 222111 11 9 7 4443 3 2 11 00 99999 8 777665555444433 3 222111 + 00 000955 11 4 9 6309 4 9 77 97 92100 3 943769920765498 3 9547217533 + 44 664688 87 9 7 1622 4 1 98 73 84786 5 399637659182828 7 5960255371 + + X X X X X X X X X X X X X X X X XX XX X XX X X X + X X X X X X X + X X X X + X X X + X X + X X + X X + X X + X X + X + X + X + X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000007416 0.000003160 0.000002149 + 2 6 -0.000003106 -0.000003574 -0.000000636 + 3 6 0.000004657 0.000002978 0.000002450 + 4 6 -0.000009364 -0.000002876 -0.000002751 + 5 6 0.000003416 0.000001565 0.000002290 + 6 6 -0.000003122 -0.000000260 -0.000002725 + 7 6 -0.000001376 0.000000086 -0.000001281 + 8 6 0.000001985 -0.000000636 0.000002671 + 9 1 -0.000002132 0.000001408 -0.000000234 + 10 1 0.000002320 -0.000001226 -0.000000016 + 11 6 -0.000000732 0.000001969 -0.000000858 + 12 6 0.000000881 -0.000003545 0.000000612 + 13 1 -0.000000239 0.000000345 -0.000000324 + 14 6 0.000000441 0.000000152 0.000000399 + 15 6 -0.000000410 0.000001574 -0.000000254 + 16 1 0.000000085 -0.000000145 0.000000212 + 17 1 -0.000000165 -0.000000459 -0.000000019 + 18 1 -0.000000759 -0.000000185 -0.000000022 + 19 1 0.000000607 0.000000120 -0.000000051 + 20 1 -0.000000403 -0.000000450 -0.000001613 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000009364 RMS 0.000002324 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Tue Feb 24 18:29:18 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- 0.00019 0.00027 0.00066 0.00091 0.00201 + Eigenvalues --- 0.00267 0.00372 0.00859 0.01096 0.01338 + Eigenvalues --- 0.01357 0.01525 0.01552 0.03209 0.03329 + Eigenvalues --- 0.03566 0.03707 0.04530 0.04681 0.04939 + Eigenvalues --- 0.05225 0.06977 0.07660 0.08379 0.09476 + Eigenvalues --- 0.09836 0.10401 0.11422 0.12469 0.13818 + Eigenvalues --- 0.14865 0.16042 0.16108 0.18161 0.18749 + Eigenvalues --- 0.19672 0.21776 0.29734 0.41425 0.43723 + Eigenvalues --- 0.55949 0.67294 0.71527 0.78079 0.82223 + Eigenvalues --- 0.83722 0.92366 0.93892 0.97554 0.99753 + Eigenvalues --- 1.54632 1.76891 2.38985 2.39364 + Angle between quadratic step and forces= 84.70 degrees. + Linear search not attempted -- first point. + TrRot= 0.000001 -0.000001 0.000005 0.000000 -0.000001 0.000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -0.83228 0.00001 0.00000 -0.00003 -0.00002 -0.83230 + Y1 -0.47228 0.00000 0.00000 0.00017 0.00017 -0.47211 + Z1 -1.01738 0.00000 0.00000 -0.00012 -0.00012 -1.01750 + X2 -3.00236 0.00000 0.00000 0.00004 0.00004 -3.00232 + Y2 -1.62223 0.00000 0.00000 0.00003 0.00003 -1.62220 + Z2 -0.59760 0.00000 0.00000 -0.00013 -0.00013 -0.59773 + X3 3.00233 0.00000 0.00000 0.00000 0.00000 3.00232 + Y3 1.62211 0.00000 0.00000 0.00009 0.00009 1.62219 + Z3 0.59785 0.00000 0.00000 -0.00011 -0.00011 0.59774 + X4 0.83234 -0.00001 0.00000 -0.00003 -0.00003 0.83231 + Y4 0.47199 0.00000 0.00000 0.00012 0.00012 0.47210 + Z4 1.01763 0.00000 0.00000 -0.00012 -0.00012 1.01751 + X5 -5.14268 0.00000 0.00000 0.00008 0.00008 -5.14260 + Y5 -2.83308 0.00000 0.00000 -0.00003 -0.00003 -2.83311 + Z5 -0.00684 0.00000 0.00000 -0.00014 -0.00014 -0.00698 + X6 5.14259 0.00000 0.00000 0.00001 0.00001 5.14261 + Y6 2.83310 0.00000 0.00000 0.00000 0.00000 2.83311 + Z6 0.00720 0.00000 0.00000 -0.00021 -0.00021 0.00700 + X7 -7.56001 0.00000 0.00000 0.00006 0.00006 -7.55995 + Y7 -1.70511 0.00000 0.00000 -0.00008 -0.00008 -1.70519 + Z7 0.29392 0.00000 0.00000 -0.00006 -0.00006 0.29386 + X8 7.55994 0.00000 0.00000 0.00001 0.00001 7.55996 + Y8 1.70526 0.00000 0.00000 -0.00007 -0.00007 1.70519 + Z8 -0.29382 0.00000 0.00000 -0.00003 -0.00002 -0.29384 + X9 -0.18796 0.00000 0.00000 -0.00015 -0.00015 -0.18811 + Y9 -0.16620 0.00000 0.00000 0.00037 0.00037 -0.16583 + Z9 -2.94343 0.00000 0.00000 -0.00013 -0.00013 -2.94356 + X10 0.18810 0.00000 0.00000 0.00001 0.00001 0.18811 + Y10 0.16575 0.00000 0.00000 0.00008 0.00008 0.16583 + Z10 2.94368 0.00000 0.00000 -0.00012 -0.00011 2.94357 + X11 8.02535 0.00000 0.00000 -0.00005 -0.00005 8.02531 + Y11 -0.88836 0.00000 0.00000 -0.00007 -0.00007 -0.88843 + Z11 -0.07667 0.00000 0.00000 0.00017 0.00018 -0.07649 + X12 8.47343 0.00000 0.00000 -0.00009 -0.00008 8.47335 + Y12 -3.14550 0.00000 0.00000 -0.00006 -0.00006 -3.14556 + Z12 0.11152 0.00000 0.00000 0.00036 0.00038 0.11190 + X13 8.83632 0.00000 0.00000 -0.00014 -0.00014 8.83618 + Y13 -5.11980 0.00000 0.00000 -0.00006 -0.00006 -5.11986 + Z13 0.27212 0.00000 0.00000 0.00047 0.00048 0.27260 + X14 -8.02533 0.00000 0.00000 0.00003 0.00003 -8.02530 + Y14 0.88849 0.00000 0.00000 -0.00006 -0.00006 0.88843 + Z14 0.07636 0.00000 0.00000 0.00015 0.00015 0.07651 + X15 -8.47333 0.00000 0.00000 -0.00001 -0.00001 -8.47334 + Y15 3.14561 0.00000 0.00000 -0.00005 -0.00006 3.14556 + Z15 -0.11220 0.00000 0.00000 0.00032 0.00032 -0.11188 + X16 -8.83614 0.00000 0.00000 -0.00004 -0.00004 -8.83618 + Y16 5.11990 0.00000 0.00000 -0.00004 -0.00005 5.11986 + Z16 -0.27309 0.00000 0.00000 0.00051 0.00051 -0.27258 + X17 -5.05810 0.00000 0.00000 0.00010 0.00010 -5.05800 + Y17 -4.87913 0.00000 0.00000 -0.00005 -0.00005 -4.87917 + Z17 0.22358 0.00000 0.00000 -0.00028 -0.00028 0.22330 + X18 -9.14395 0.00000 0.00000 0.00007 0.00007 -9.14388 + Y18 -2.94029 0.00000 0.00000 -0.00012 -0.00012 -2.94041 + Z18 0.71876 0.00000 0.00000 -0.00013 -0.00013 0.71863 + X19 9.14383 0.00000 0.00000 0.00005 0.00005 9.14388 + Y19 2.94055 0.00000 0.00000 -0.00014 -0.00014 2.94041 + Z19 -0.71853 0.00000 0.00000 -0.00010 -0.00009 -0.71862 + X20 5.05794 0.00000 0.00000 0.00006 0.00006 5.05800 + 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0316,-0.00000215,0.00000311,0.00000357,0.00000064,-0.00000466,-0.00000 + 298,-0.00000245,0.00000936,0.00000288,0.00000275,-0.00000342,-0.000001 + 57,-0.00000229,0.00000312,0.00000026,0.00000273,0.00000138,-0.00000009 + ,0.00000128,-0.00000198,0.00000064,-0.00000267,0.00000213,-0.00000141, + 0.00000023,-0.00000232,0.00000123,0.00000002,0.00000073,-0.00000197,0. + 00000086,-0.00000088,0.00000355,-0.00000061,0.00000024,-0.00000035,0.0 + 0000032,-0.00000044,-0.00000015,-0.00000040,0.00000041,-0.00000157,0.0 + 0000025,-0.00000009,0.00000014,-0.00000021,0.00000016,0.00000046,0.000 + 00002,0.00000076,0.00000019,0.00000002,-0.00000061,-0.00000012,0.00000 + 005,0.00000040,0.00000045,0.00000161\\\@ + + + SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. + WE ARE ALWAYS AT THE BRINK OF THE KNOWN, + WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. + EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. + SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. + + -- J. BRONOWSKI + Job cpu time: 0 days 3 hours 32 minutes 18.3 seconds. + File lengths (MBytes): RWF= 9465 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Tue Feb 24 18:29:19 2015. diff --git a/test/1.log b/test/1.log new file mode 100644 index 0000000..5b20321 --- /dev/null +++ b/test/1.log @@ -0,0 +1,2268 @@ + Entering Gaussian System, Link 0=g09 + Input=di-h-h-endiin-zzz-1b2-f01a-631s.gjf + Output=di-h-h-endiin-zzz-1b2-f01a-631s.log + Initial command: + /opt/g09/l1.exe /scratch/g09/Gau-18813.inp -scrdir=/scratch/g09/ + Entering Link 1 = /opt/g09/l1.exe PID= 18815. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision A.02, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. + + ****************************************** + Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 + 24-Feb-2015 + ****************************************** + %chk=di-h-h-endiin-zzz-1b2-f01a + %mem=5000MB + %nprocshared=8 + Will use up to 8 processors via shared memory. + ---------------------------------------------------------------------- + #p freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=1.0 + 00 + ---------------------------------------------------------------------- + 1/10=4,30=1,38=1,111=298150,112=1000,113=1000000/1,3; + 2/12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3; + 4//1; + 5/5=2,38=5,98=1/2; + 8/6=3,8=1,10=2,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=2,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l101.exe) + --- + xxx + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -0.44042 -0.24992 -0.53837 + C -1.58878 -0.85845 -0.31624 + C 1.58876 0.85838 0.31637 + C 0.44046 0.24977 0.53851 + C -2.72139 -1.4992 -0.00362 + C 2.72134 1.49921 0.00381 + C -4.00059 -0.90231 0.15553 + C 4.00055 0.90238 -0.15548 + H -0.09946 -0.08795 -1.5576 + H 0.09954 0.08771 1.55773 + C 4.24683 -0.4701 -0.04057 + C 4.48395 -1.66453 0.05902 + H 4.67598 -2.70928 0.144 + C -4.24682 0.47017 0.04041 + C -4.48389 1.66459 -0.05937 + H -4.67588 2.70934 -0.14451 + H -2.67663 -2.58192 0.11831 + H -4.83877 -1.55593 0.38035 + H 4.83871 1.55607 -0.38023 + H 2.67655 2.58196 -0.11796 + + NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 1 12 12 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 0 0 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + Leave Link 101 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.440424 -0.249919 -0.538373 + 2 6 0 -1.588779 -0.858446 -0.316235 + 3 6 0 1.588762 0.858381 0.316368 + 4 6 0 0.440456 0.249765 0.538507 + 5 6 0 -2.721391 -1.499199 -0.003622 + 6 6 0 2.721343 1.499214 0.003812 + 7 6 0 -4.000585 -0.902306 0.155534 + 8 6 0 4.000549 0.902384 -0.155484 + 9 1 0 -0.099463 -0.087951 -1.557595 + 10 1 0 0.099540 0.087711 1.557731 + 11 6 0 4.246834 -0.470102 -0.040573 + 12 6 0 4.483947 -1.664526 0.059015 + 13 1 0 4.675978 -2.709281 0.143998 + 14 6 0 -4.246823 0.470170 0.040409 + 15 6 0 -4.483894 1.664587 -0.059374 + 16 1 0 -4.675882 2.709337 -0.144512 + 17 1 0 -2.676629 -2.581922 0.118311 + 18 1 0 -4.838771 -1.555934 0.380354 + 19 1 0 4.838708 1.556072 -0.380231 + 20 1 0 2.676546 2.581955 -0.117957 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.318472 0.000000 + 3 C 2.465057 3.666667 0.000000 + 4 C 1.478277 2.465058 1.318471 0.000000 + 5 C 2.655084 1.338320 4.923210 3.653773 0.000000 + 6 C 3.653793 4.923225 1.338319 2.655083 6.214007 + 7 C 3.685358 2.457905 5.862311 4.603996 1.420545 + 8 C 4.603982 5.862333 2.457905 3.685349 7.139688 + 9 H 1.086877 2.086312 2.693953 2.190710 3.358714 + 10 H 2.190709 2.693953 2.086312 1.086878 3.593572 + 11 C 4.718758 5.855013 2.992928 3.916894 7.043903 + 12 C 5.158238 6.137473 3.848816 4.499360 7.207507 + 13 H 5.717662 6.548632 4.721104 5.181818 7.497143 + 14 C 3.916911 2.992927 5.854990 4.718820 2.491445 + 15 C 4.499380 3.848813 6.137451 5.158334 3.622025 + 16 H 5.181836 4.721098 6.548604 5.717773 4.642377 + 17 H 3.296981 2.083895 5.483473 4.232167 1.090486 + 18 H 4.679230 3.396200 6.866308 5.581738 2.152662 + 19 H 5.581742 6.866337 3.396200 4.679224 8.162819 + 20 H 4.232229 5.483491 2.083895 3.296992 6.768058 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 7.139652 0.000000 + 8 C 1.420545 8.208032 0.000000 + 9 H 3.593610 4.337826 4.444860 0.000000 + 10 H 3.358699 4.444920 4.337818 3.126614 0.000000 + 11 C 2.491445 8.261064 1.399135 4.619274 4.479484 + 12 C 3.622026 8.519248 2.620822 5.109468 4.953737 + 13 H 4.642379 8.862733 3.686464 5.707156 5.546674 + 14 C 7.043835 1.399134 8.261013 4.479477 4.619460 + 15 C 7.207412 2.620823 8.519153 4.953715 5.109739 + 16 H 7.497022 3.686464 8.862599 5.546642 5.707470 + 17 H 6.768078 2.139008 7.536581 3.958578 4.111689 + 18 H 8.162784 1.086430 9.190431 5.326505 5.336169 + 19 H 2.152663 9.190417 1.086430 5.336153 5.326490 + 20 H 1.090487 7.536508 2.139007 4.111834 3.958553 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.221797 0.000000 + 13 H 2.287390 1.065651 0.000000 + 14 C 8.545928 8.987971 9.472910 0.000000 + 15 C 8.987929 9.566566 10.152602 1.221798 0.000000 + 16 H 9.472829 10.152565 10.812120 2.287391 1.065650 + 17 H 7.240122 7.219348 7.353755 3.433197 4.618508 + 18 H 9.159936 9.328886 9.587310 2.138004 3.269718 + 19 H 2.138005 3.269716 4.300527 9.159858 9.328753 + 20 H 3.433197 4.618508 5.662467 7.240011 7.219203 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 5.662465 0.000000 + 18 H 4.300529 2.407525 0.000000 + 19 H 9.587127 8.593709 10.193953 0.000000 + 20 H 7.353579 7.441635 8.593627 2.407523 0.000000 + Stoichiometry C12H8 + Framework group C1[X(C12H8)] + Deg. of freedom 54 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.440424 -0.249919 -0.538373 + 2 6 0 -1.588779 -0.858446 -0.316235 + 3 6 0 1.588762 0.858381 0.316368 + 4 6 0 0.440456 0.249765 0.538507 + 5 6 0 -2.721391 -1.499199 -0.003622 + 6 6 0 2.721343 1.499214 0.003812 + 7 6 0 -4.000585 -0.902306 0.155534 + 8 6 0 4.000549 0.902384 -0.155484 + 9 1 0 -0.099463 -0.087951 -1.557595 + 10 1 0 0.099540 0.087711 1.557731 + 11 6 0 4.246834 -0.470102 -0.040573 + 12 6 0 4.483947 -1.664526 0.059015 + 13 1 0 4.675978 -2.709281 0.143998 + 14 6 0 -4.246823 0.470170 0.040409 + 15 6 0 -4.483894 1.664587 -0.059374 + 16 1 0 -4.675882 2.709337 -0.144512 + 17 1 0 -2.676629 -2.581922 0.118311 + 18 1 0 -4.838771 -1.555934 0.380354 + 19 1 0 4.838708 1.556072 -0.380231 + 20 1 0 2.676546 2.581955 -0.117957 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.3737730 0.3038062 0.2737954 + Leave Link 202 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.0 + (Enter /opt/g09/l301.exe) + Standard basis: 6-31G(d) (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 196 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions + 40 alpha electrons 40 beta electrons + nuclear repulsion energy 490.8461836973 Hartrees. + IExCor= 419 DFT=T Ex+Corr=B2PLYPD ExCW=0 ScaHFX= 0.530000 + ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0069260953 Hartrees. + Nuclear repulsion after empirical dispersion term = 490.8392576020 Hartrees. + Leave Link 301 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 196 RedAO= T NBF= 196 + NBsUse= 196 1.00D-06 NBFU= 196 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. + NRdTot= 1264 NPtTot= 161020 NUsed= 170141 NTot= 170173 + NSgBfM= 195 195 195 195 195 NAtAll= 20 20. + Leave Link 302 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 1.4 + (Enter /opt/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l401.exe) + Harris functional with IExCor= 419 diagonalized for initial guess. + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -461.889863247343 + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Tue Feb 24 17:55:47 2015, MaxMem= 655360000 cpu: 2.2 + (Enter /opt/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 169948 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=190499459. + IEnd= 306386 IEndB= 306386 NGot= 655360000 MDV= 468738368 + LenX= 468738368 LenY= 468699511 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -460.343254664786 + DIIS: error= 4.46D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.343254664786 IErMin= 1 ErrMin= 4.46D-02 + ErrMax= 4.46D-02 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01 + IDIUse=3 WtCom= 5.54D-01 WtEn= 4.46D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.060 Goal= None Shift= 0.000 + GapD= 0.060 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=7.38D-03 MaxDP=1.61D-01 OVMax= 1.36D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -460.452918412339 Delta-E= -0.109663747553 Rises=F Damp=T + DIIS: error= 2.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.452918412339 IErMin= 2 ErrMin= 2.87D-02 + ErrMax= 2.87D-02 EMaxC= 1.00D-01 BMatC= 1.38D-01 BMatP= 3.23D-01 + IDIUse=3 WtCom= 7.13D-01 WtEn= 2.87D-01 + Coeff-Com: -0.171D+01 0.271D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.122D+01 0.222D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=4.73D-03 MaxDP=1.31D-01 DE=-1.10D-01 OVMax= 4.30D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -460.685391951935 Delta-E= -0.232473539597 Rises=F Damp=F + DIIS: error= 2.45D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.685391951935 IErMin= 3 ErrMin= 2.45D-03 + ErrMax= 2.45D-03 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 1.38D-01 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.45D-02 + Coeff-Com: 0.112D+00-0.101D+00 0.989D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.109D+00-0.982D-01 0.989D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=4.28D-04 MaxDP=9.98D-03 DE=-2.32D-01 OVMax= 2.10D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -460.686196106892 Delta-E= -0.000804154957 Rises=F Damp=F + DIIS: error= 2.37D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -460.686196106892 IErMin= 4 ErrMin= 2.37D-03 + ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 2.03D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 + Coeff-Com: 0.200D+00-0.273D+00 0.535D+00 0.538D+00 + Coeff-En: 0.000D+00 0.000D+00 0.341D+00 0.659D+00 + Coeff: 0.195D+00-0.266D+00 0.530D+00 0.541D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=2.09D-04 MaxDP=5.39D-03 DE=-8.04D-04 OVMax= 1.08D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -460.687475658196 Delta-E= -0.001279551304 Rises=F Damp=F + DIIS: error= 2.66D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.687475658196 IErMin= 5 ErrMin= 2.66D-04 + ErrMax= 2.66D-04 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 1.30D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 + Coeff-Com: 0.638D-01-0.886D-01 0.139D+00 0.191D+00 0.695D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.636D-01-0.884D-01 0.139D+00 0.190D+00 0.696D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=3.26D-05 MaxDP=7.40D-04 DE=-1.28D-03 OVMax= 1.52D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -460.687496773491 Delta-E= -0.000021115294 Rises=F Damp=F + DIIS: error= 8.52D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.687496773491 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 8.52D-05 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 2.16D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.757D-02-0.108D-01 0.701D-02 0.230D-01 0.227D+00 0.746D+00 + Coeff: 0.757D-02-0.108D-01 0.701D-02 0.230D-01 0.227D+00 0.746D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=4.99D-04 DE=-2.11D-05 OVMax= 1.63D-03 + + Cycle 7 Pass 0 IDiag 1: + E= -460.687497209797 Delta-E= -0.000000436306 Rises=F Damp=F + DIIS: error= 1.36D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.687497209797 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.352D-03-0.671D-03-0.597D-02 0.471D-03 0.973D-01 0.498D+00 + Coeff-Com: 0.410D+00 + Coeff: 0.352D-03-0.671D-03-0.597D-02 0.471D-03 0.973D-01 0.498D+00 + Coeff: 0.410D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.70D-05 MaxDP=5.37D-04 DE=-4.36D-07 OVMax= 3.01D-03 + + Cycle 8 Pass 0 IDiag 1: + E= -460.687495761175 Delta-E= 0.000001448622 Rises=F Damp=F + DIIS: error= 2.06D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -460.687497209797 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.349D-02 0.477D-02-0.109D-01-0.117D-01-0.144D-02 0.214D+00 + Coeff-Com: 0.499D+00 0.310D+00 + Coeff: -0.349D-02 0.477D-02-0.109D-01-0.117D-01-0.144D-02 0.214D+00 + Coeff: 0.499D+00 0.310D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=3.62D-04 DE= 1.45D-06 OVMax= 1.98D-03 + + Cycle 9 Pass 0 IDiag 1: + E= -460.687498873893 Delta-E= -0.000003112718 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.687498873893 IErMin= 9 ErrMin= 1.96D-05 + ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 1.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.261D-02 0.360D-02-0.654D-02-0.882D-02-0.217D-01 0.523D-01 + Coeff-Com: 0.268D+00 0.215D+00 0.501D+00 + Coeff: -0.261D-02 0.360D-02-0.654D-02-0.882D-02-0.217D-01 0.523D-01 + Coeff: 0.268D+00 0.215D+00 0.501D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=4.15D-05 DE=-3.11D-06 OVMax= 1.90D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 10 Pass 1 IDiag 1: + E= -460.687514337377 Delta-E= -0.000015463484 Rises=F Damp=F + DIIS: error= 3.87D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.687514337377 IErMin= 1 ErrMin= 3.87D-06 + ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 4.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=4.15D-05 DE=-1.55D-05 OVMax= 7.19D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -460.687514347257 Delta-E= -0.000000009879 Rises=F Damp=F + DIIS: error= 3.63D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.687514347257 IErMin= 2 ErrMin= 3.63D-06 + ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 4.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D+00 0.591D+00 + Coeff: 0.409D+00 0.591D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=6.38D-07 MaxDP=1.54D-05 DE=-9.88D-09 OVMax= 8.96D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -460.687514347634 Delta-E= -0.000000000377 Rises=F Damp=F + DIIS: error= 7.07D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.687514347634 IErMin= 2 ErrMin= 3.63D-06 + ErrMax= 7.07D-06 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.845D-01 0.487D+00 0.428D+00 + Coeff: 0.845D-01 0.487D+00 0.428D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=8.49D-07 MaxDP=2.54D-05 DE=-3.77D-10 OVMax= 1.48D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -460.687514345995 Delta-E= 0.000000001638 Rises=F Damp=F + DIIS: error= 9.71D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -460.687514347634 IErMin= 2 ErrMin= 3.63D-06 + ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D+00 0.289D+00 0.518D+00 0.302D+00 + Coeff: -0.109D+00 0.289D+00 0.518D+00 0.302D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=5.31D-07 MaxDP=1.56D-05 DE= 1.64D-09 OVMax= 8.95D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -460.687514354039 Delta-E= -0.000000008043 Rises=F Damp=F + DIIS: error= 1.51D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.687514354039 IErMin= 5 ErrMin= 1.51D-06 + ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 7.24D-11 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.367D-01-0.697D-01-0.290D-01 0.333D-01 0.110D+01 + Coeff: -0.367D-01-0.697D-01-0.290D-01 0.333D-01 0.110D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=2.43D-07 MaxDP=5.45D-06 DE=-8.04D-09 OVMax= 3.28D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -460.687514354838 Delta-E= -0.000000000799 Rises=F Damp=F + DIIS: error= 9.44D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.687514354838 IErMin= 6 ErrMin= 9.44D-07 + ErrMax= 9.44D-07 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 7.24D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.362D-01-0.189D+00-0.280D+00-0.130D+00 0.734D+00 0.828D+00 + Coeff: 0.362D-01-0.189D+00-0.280D+00-0.130D+00 0.734D+00 0.828D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=4.77D-06 DE=-7.99D-10 OVMax= 2.82D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -460.687514355214 Delta-E= -0.000000000377 Rises=F Damp=F + DIIS: error= 3.97D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.687514355214 IErMin= 7 ErrMin= 3.97D-07 + ErrMax= 3.97D-07 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 4.47D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-01-0.328D-01-0.577D-01-0.354D-01-0.629D-01 0.153D+00 + Coeff-Com: 0.102D+01 + Coeff: 0.143D-01-0.328D-01-0.577D-01-0.354D-01-0.629D-01 0.153D+00 + Coeff: 0.102D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=9.64D-08 MaxDP=2.33D-06 DE=-3.77D-10 OVMax= 1.36D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -460.687514355287 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -460.687514355287 IErMin= 8 ErrMin= 1.57D-07 + ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 5.04D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.584D-02 0.424D-01 0.620D-01 0.284D-01-0.183D+00-0.226D+00 + Coeff-Com: 0.214D+00 0.107D+01 + Coeff: -0.584D-02 0.424D-01 0.620D-01 0.284D-01-0.183D+00-0.226D+00 + Coeff: 0.214D+00 0.107D+01 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=4.42D-08 MaxDP=1.06D-06 DE=-7.30D-11 OVMax= 5.92D-06 + + Cycle 18 Pass 1 IDiag 1: + E= -460.687514355308 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 4.20D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.687514355308 IErMin= 9 ErrMin= 4.20D-08 + ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 1.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.512D-02 0.200D-01 0.310D-01 0.160D-01-0.417D-01-0.114D+00 + Coeff-Com: -0.137D+00 0.363D+00 0.868D+00 + Coeff: -0.512D-02 0.200D-01 0.310D-01 0.160D-01-0.417D-01-0.114D+00 + Coeff: -0.137D+00 0.363D+00 0.868D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=3.55D-07 DE=-2.05D-11 OVMax= 1.96D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -460.687514355304 Delta-E= 0.000000000004 Rises=F Damp=F + DIIS: error= 9.90D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -460.687514355308 IErMin=10 ErrMin= 9.90D-09 + ErrMax= 9.90D-09 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 2.34D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.774D-04-0.201D-02-0.276D-02-0.108D-02 0.127D-01 0.112D-01 + Coeff-Com: -0.360D-01-0.708D-01 0.104D+00 0.985D+00 + Coeff: 0.774D-04-0.201D-02-0.276D-02-0.108D-02 0.127D-01 0.112D-01 + Coeff: -0.360D-01-0.708D-01 0.104D+00 0.985D+00 + Gap= 0.059 Goal= None Shift= 0.000 + RMSDP=3.08D-09 MaxDP=5.59D-08 DE= 3.87D-12 OVMax= 3.10D-07 + + SCF Done: E(RB2PLYPD) = -460.687514355 A.U. after 19 cycles + Convg = 0.3078D-08 -V/T = 2.0072 + KE= 4.574147665195D+02 PE=-2.050000949947D+03 EE= 6.410594114704D+02 + Leave Link 502 at Tue Feb 24 17:55:58 2015, MaxMem= 655360000 cpu: 86.5 + (Enter /opt/g09/l801.exe) + ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.15D-04 + Largest core mixing into a valence orbital is 2.66D-05 + Range of M.O.s used for correlation: 13 196 + NBasis= 196 NAE= 40 NBE= 40 NFC= 12 NFV= 0 + NROrb= 184 NOA= 28 NOB= 28 NVA= 156 NVB= 156 + + **** Warning!!: The largest alpha MO coefficient is 0.14891638D+02 + + + **** Warning!!: The smallest alpha delta epsilon is 0.59075300D-01 + + Leave Link 801 at Tue Feb 24 17:55:58 2015, MaxMem= 655360000 cpu: 0.3 + (Enter /opt/g09/l906.exe) + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Frozen-core derivative calculation, NFC= 12 NFV= 0. + FulOut=F Deriv=T AODrv=T NAtomX= 20 + MMem= 0 MDisk= 28 MDiskD= 28 + W3Min= 1536640 MinDsk= 4226074 NBas6D= 196 + NBas2D= 19630 NTT= 19306 LW2= 3000000 + MDV= 654934735 MDiskM= 46268 NBas2p= 16420 + Disk-based method using ON**2 memory for 28 occupieds at a time. + Permanent disk used for amplitudes= 48367800 words. + Estimated scratch disk usage= 349011952 words. + IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 + IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 + Actual scratch disk usage= 312955888 words. + JobTyp=1 Pass 1: I= 13 to 40 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + alpha-beta T2 = 0.1617322021D+01 E2= -0.4120663455D+00 + beta-beta T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + The integrals were generated 1 times. + E2(B2PLYPD) = -0.5581843835D+00 E(B2PLYPD) = -0.46124569873878D+03 + Leave Link 906 at Tue Feb 24 17:58:13 2015, MaxMem= 655360000 cpu: 949.7 + (Enter /opt/g09/l1101.exe) + Using compressed Sx but separate Hx and Fx, NAtomX= 20. + Will process 21 centers per pass. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Tue Feb 24 17:58:14 2015, MaxMem= 655360000 cpu: 2.4 + (Enter /opt/g09/l1102.exe) + Leave Link 1102 at Tue Feb 24 17:58:14 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 20. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359736. + G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 17:58:54 2015, MaxMem= 655360000 cpu: 211.0 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359796 using IRadAn= 2. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=187196419. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations simultaneously, MaxMat= 0. + There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 60 vectors produced by pass 0 Test12= 9.90D-15 1.59D-09 XBig12= 1.03D+04 1.01D+02. + AX will form 60 AO Fock derivatives at one time. + 60 vectors produced by pass 1 Test12= 9.90D-15 1.59D-09 XBig12= 1.66D+03 1.89D+01. + 60 vectors produced by pass 2 Test12= 9.90D-15 1.59D-09 XBig12= 5.61D+01 1.13D+00. + 60 vectors produced by pass 3 Test12= 9.90D-15 1.59D-09 XBig12= 3.85D-01 7.73D-02. + 60 vectors produced by pass 4 Test12= 9.90D-15 1.59D-09 XBig12= 1.51D-03 4.12D-03. + 60 vectors produced by pass 5 Test12= 9.90D-15 1.59D-09 XBig12= 4.18D-06 3.07D-04. + 43 vectors produced by pass 6 Test12= 9.90D-15 1.59D-09 XBig12= 1.21D-08 1.90D-05. + 4 vectors produced by pass 7 Test12= 9.90D-15 1.59D-09 XBig12= 3.27D-11 6.84D-07. + 2 vectors produced by pass 8 Test12= 9.90D-15 1.59D-09 XBig12= 6.97D-14 2.78D-08. + Inverted reduced A of dimension 409 with in-core refinement. + FullF1: Do perturbations 1 to 63. + Saving first derivative matrices. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 18:00:04 2015, MaxMem= 655360000 cpu: 403.1 + (Enter /opt/g09/l811.exe) + MDV= 655360000. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Form MO integral derivatives with frozen-active canonical formalism. + MOERI=1 MOERIx=1 NAtoms= 20 NAtomX= 20. + Discarding MO integrals. + MO basis two electron integral derivatives will not be stored on disk. + IAlg= 3 DoFC=T DoPWx=T Debug=F. + Frozen-core window: NFC= 12 NFV= 0. + Reordered first order wavefunction length = 77875200 + In DefCFB: NBatch= 1 ICI= 40 ICA=156 LFMax= 39 + Large arrays: LIAPS= 958863360 LIARS= 128419200 words. + In StABat: MaxSiz= 15 MinSiz= 2 NAtomB= 14 + DoIAMN: NPSUse= 8. + Leave Link 811 at Tue Feb 24 18:12:33 2015, MaxMem= 655360000 cpu: 4282.4 + (Enter /opt/g09/l804.exe) + Frozen-core window: NFC= 12 NFV= 0. + Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 40 LenV= 654397678 + LASXX= 128981190 LTotXX= 128981190 LenRXX= 260164750 + LTotAB= 131183560 MaxLAS= 117623520 LenRXY= 0 + NonZer= 389145940 LenScr= 586008576 LnRSAI= 117623520 + LnScr1= 177205248 LExtra= 0 Total= 1141002094 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 8 + JobTyp=0 Pass 1: I= 1 to 40. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Complete sort for second half transformation. + Second half transformation complete. + SymMOI: orbitals are not symmetric. + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + alpha-beta T2 = 0.1617322021D+01 E2= -0.4120663455D+00 + beta-beta T2 = 0.1689978296D+00 E2= -0.7305901901D-01 + E2(B2PLYPD) = -0.5581843835D+00 E(B2PLYPD) = -0.46124569873878D+03 + Leave Link 804 at Tue Feb 24 18:15:19 2015, MaxMem= 655360000 cpu: 954.7 + (Enter /opt/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Computing MP2/KS-MP2 derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=11111111111111111111 + Frozen-core window. + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 655359796 using IRadAn= 0. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=187201137. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. + LinEq1: Iter= 0 NonCon= 1 RMS=3.19D-03 Max=1.15D-01 + AX will form 1 AO Fock derivatives at one time. + LinEq1: Iter= 1 NonCon= 1 RMS=8.55D-04 Max=3.22D-02 + LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=2.38D-02 + LinEq1: Iter= 3 NonCon= 1 RMS=3.12D-04 Max=1.46D-02 + LinEq1: Iter= 4 NonCon= 1 RMS=1.23D-04 Max=4.40D-03 + LinEq1: Iter= 5 NonCon= 1 RMS=1.03D-04 Max=3.05D-03 + LinEq1: Iter= 6 NonCon= 1 RMS=6.77D-05 Max=3.44D-03 + LinEq1: Iter= 7 NonCon= 1 RMS=1.79D-04 Max=1.03D-02 + LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-04 Max=2.97D-03 + LinEq1: Iter= 9 NonCon= 1 RMS=6.44D-05 Max=1.21D-03 + LinEq1: Iter= 10 NonCon= 1 RMS=2.20D-05 Max=6.44D-04 + LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-05 Max=4.13D-04 + LinEq1: Iter= 12 NonCon= 1 RMS=4.31D-06 Max=8.26D-05 + LinEq1: Iter= 13 NonCon= 1 RMS=9.30D-07 Max=2.18D-05 + LinEq1: Iter= 14 NonCon= 1 RMS=1.71D-07 Max=2.69D-06 + LinEq1: Iter= 15 NonCon= 1 RMS=4.18D-08 Max=6.69D-07 + LinEq1: Iter= 16 NonCon= 1 RMS=2.08D-08 Max=4.65D-07 + LinEq1: Iter= 17 NonCon= 1 RMS=9.06D-09 Max=2.52D-07 + LinEq1: Iter= 18 NonCon= 1 RMS=6.01D-09 Max=9.98D-08 + LinEq1: Iter= 19 NonCon= 1 RMS=1.75D-09 Max=3.11D-08 + LinEq1: Iter= 20 NonCon= 1 RMS=5.60D-10 Max=1.24D-08 + LinEq1: Iter= 21 NonCon= 1 RMS=4.00D-10 Max=1.41D-08 + LinEq1: Iter= 22 NonCon= 1 RMS=1.77D-10 Max=4.07D-09 + LinEq1: Iter= 23 NonCon= 0 RMS=4.27D-11 Max=9.63D-10 + Linear equations converged to 1.000D-10 1.000D-09 after 23 iterations. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Tue Feb 24 18:16:03 2015, MaxMem= 655360000 cpu: 239.2 + (Enter /opt/g09/l1102.exe) + Use density number 2. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Tue Feb 24 18:16:03 2015, MaxMem= 655360000 cpu: 0.8 + (Enter /opt/g09/l1110.exe) + Forming Gx(P) for generalized density number 2 NAtomX= 20. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 655359736. + G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Tue Feb 24 18:16:40 2015, MaxMem= 655360000 cpu: 216.2 + (Enter /opt/g09/l1112.exe) + MP22nd: MDV= 655360000 + DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000 + Generate precomputed XC quadrature information. + This link is doing NAtomX= 20 total of 63 degrees of freedom. + Using ON3 I/O method in MakUI. + Frozen-core window: NFC= 12 NFV= 0. + Using Ix for Sx. + Use MO integrals over full window. + Using OV2 memory method for fx*t*t/D, MaxI= 40 DoOO2=F NP= 8. + R2 and R3 integrals will be kept in memory, NReq= 376563530. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + DD1Dir will call FoFMem 1 times, MxPair= 3980 + NAB= 1600 NAA= 780 NBB= 0. + Symmetry is being used. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Discarding MO integrals. + Leave Link 1112 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 5147.1 + (Enter /opt/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -10.65878 -10.65878 -10.65532 -10.65532 -10.65129 + Alpha occ. eigenvalues -- -10.65090 -10.64921 -10.64914 -10.63308 -10.63308 + Alpha occ. eigenvalues -- -10.62909 -10.62909 -0.95350 -0.93946 -0.90976 + Alpha occ. eigenvalues -- -0.87021 -0.85042 -0.81425 -0.76368 -0.73883 + Alpha occ. eigenvalues -- -0.64268 -0.63287 -0.59511 -0.59145 -0.57372 + Alpha occ. eigenvalues -- -0.55565 -0.53254 -0.52728 -0.49127 -0.48856 + Alpha occ. eigenvalues -- -0.47483 -0.39654 -0.39141 -0.37558 -0.31986 + Alpha occ. eigenvalues -- -0.31970 -0.31751 -0.30829 -0.26931 -0.15910 + Alpha virt. eigenvalues -- -0.10003 0.03483 0.07446 0.09073 0.10530 + Alpha virt. eigenvalues -- 0.11066 0.14134 0.18205 0.18214 0.19661 + Alpha virt. eigenvalues -- 0.20465 0.20892 0.21541 0.21651 0.22757 + Alpha virt. eigenvalues -- 0.22816 0.24930 0.33029 0.34147 0.37897 + Alpha virt. eigenvalues -- 0.42533 0.43105 0.46278 0.47261 0.49636 + Alpha virt. eigenvalues -- 0.49645 0.51293 0.51643 0.54102 0.56775 + Alpha virt. eigenvalues -- 0.58745 0.60431 0.60671 0.61474 0.62836 + Alpha virt. eigenvalues -- 0.63247 0.66278 0.67051 0.67947 0.68174 + Alpha virt. eigenvalues -- 0.69735 0.71109 0.72830 0.73145 0.75524 + Alpha virt. eigenvalues -- 0.76227 0.76877 0.77769 0.81615 0.82502 + Alpha virt. eigenvalues -- 0.83627 0.83632 0.86919 0.90697 0.91524 + Alpha virt. eigenvalues -- 0.92486 0.93009 0.93950 0.94479 0.96751 + Alpha virt. eigenvalues -- 0.97186 0.98102 0.98349 0.98938 1.02891 + Alpha virt. eigenvalues -- 1.03677 1.04936 1.06284 1.11184 1.11195 + Alpha virt. eigenvalues -- 1.15780 1.16124 1.18928 1.19520 1.28412 + Alpha virt. eigenvalues -- 1.28449 1.33255 1.34146 1.36381 1.42394 + Alpha virt. eigenvalues -- 1.45435 1.48264 1.52992 1.53463 1.53932 + Alpha virt. eigenvalues -- 1.57119 1.58382 1.64177 1.65537 1.66349 + Alpha virt. eigenvalues -- 1.66405 1.66896 1.67490 1.70501 1.72164 + Alpha virt. eigenvalues -- 1.72221 1.75969 1.76934 1.80842 1.83855 + Alpha virt. eigenvalues -- 1.88458 1.90081 1.92059 1.99623 2.03413 + Alpha virt. eigenvalues -- 2.03692 2.03997 2.04775 2.06805 2.08048 + Alpha virt. eigenvalues -- 2.08415 2.10400 2.12110 2.13539 2.18870 + Alpha virt. eigenvalues -- 2.20587 2.23844 2.25571 2.29874 2.30387 + Alpha virt. eigenvalues -- 2.35289 2.40589 2.41585 2.46209 2.51007 + Alpha virt. eigenvalues -- 2.55098 2.66961 2.67464 2.71400 2.72815 + Alpha virt. eigenvalues -- 2.83371 2.85679 2.86935 2.87279 2.89292 + Alpha virt. eigenvalues -- 2.90458 3.04474 3.13033 3.24371 3.24505 + Alpha virt. eigenvalues -- 3.38572 3.41026 3.58797 3.58955 4.21937 + Alpha virt. eigenvalues -- 4.22579 4.26782 4.33882 4.35947 4.41488 + Alpha virt. eigenvalues -- 4.46553 4.53610 4.69842 4.77271 4.96528 + Alpha virt. eigenvalues -- 4.98303 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.232499 0.653552 -0.022920 0.279210 -0.169512 0.001434 + 2 C 0.653552 4.754577 -0.001453 -0.022924 0.502911 -0.000174 + 3 C -0.022920 -0.001453 4.754575 0.653549 -0.000173 0.502903 + 4 C 0.279210 -0.022924 0.653549 5.232517 0.001433 -0.169522 + 5 C -0.169512 0.502911 -0.000173 0.001433 5.201472 -0.000001 + 6 C 0.001434 -0.000174 0.502903 -0.169522 -0.000001 5.201495 + 7 C 0.003827 -0.025608 0.000006 0.000163 0.422343 0.000000 + 8 C 0.000163 0.000006 -0.025608 0.003827 0.000000 0.422344 + 9 H 0.365498 -0.022182 -0.014491 -0.045781 0.003382 0.000365 + 10 H -0.045781 -0.014492 -0.022183 0.365499 0.000365 0.003382 + 11 C 0.000037 -0.000003 -0.012230 -0.001141 0.000000 -0.021640 + 12 C -0.000004 -0.000001 -0.002269 -0.000613 0.000000 0.005940 + 13 H 0.000000 0.000000 0.000031 0.000006 0.000000 -0.000037 + 14 C -0.001141 -0.012228 -0.000003 0.000037 -0.021640 0.000000 + 15 C -0.000613 -0.002268 -0.000001 -0.000004 0.005940 0.000000 + 16 H 0.000006 0.000031 0.000000 0.000000 -0.000037 0.000000 + 17 H 0.001552 -0.020326 0.000005 0.000074 0.359402 0.000000 + 18 H -0.000094 0.001434 0.000000 -0.000001 -0.041744 0.000000 + 19 H -0.000001 0.000000 0.001434 -0.000094 0.000000 -0.041744 + 20 H 0.000074 0.000005 -0.020323 0.001552 0.000000 0.359399 + 7 8 9 10 11 12 + 1 C 0.003827 0.000163 0.365498 -0.045781 0.000037 -0.000004 + 2 C -0.025608 0.000006 -0.022182 -0.014492 -0.000003 -0.000001 + 3 C 0.000006 -0.025608 -0.014491 -0.022183 -0.012230 -0.002269 + 4 C 0.000163 0.003827 -0.045781 0.365499 -0.001141 -0.000613 + 5 C 0.422343 0.000000 0.003382 0.000365 0.000000 0.000000 + 6 C 0.000000 0.422344 0.000365 0.003382 -0.021640 0.005940 + 7 C 5.333467 0.000000 -0.000025 0.000263 0.000000 0.000000 + 8 C 0.000000 5.333466 0.000263 -0.000025 0.436578 -0.229205 + 9 H -0.000025 0.000263 0.512590 0.002324 -0.000008 -0.000026 + 10 H 0.000263 -0.000025 0.002324 0.512591 0.000049 0.000012 + 11 C 0.000000 0.436578 -0.000008 0.000049 4.534087 0.770326 + 12 C 0.000000 -0.229205 -0.000026 0.000012 0.770326 5.610201 + 13 H 0.000000 0.002547 0.000000 0.000000 0.021018 0.339406 + 14 C 0.436577 0.000000 0.000049 -0.000008 0.000000 0.000000 + 15 C -0.229204 0.000000 0.000012 -0.000026 0.000000 0.000000 + 16 H 0.002547 0.000000 0.000000 0.000000 0.000000 0.000000 + 17 H -0.040440 0.000000 -0.000036 -0.000002 0.000000 0.000000 + 18 H 0.364035 0.000000 0.000001 0.000000 0.000000 0.000000 + 19 H 0.000000 0.364035 0.000000 0.000001 -0.020787 0.002184 + 20 H 0.000000 -0.040440 -0.000002 -0.000036 0.001430 -0.000122 + 13 14 15 16 17 18 + 1 C 0.000000 -0.001141 -0.000613 0.000006 0.001552 -0.000094 + 2 C 0.000000 -0.012228 -0.002268 0.000031 -0.020326 0.001434 + 3 C 0.000031 -0.000003 -0.000001 0.000000 0.000005 0.000000 + 4 C 0.000006 0.000037 -0.000004 0.000000 0.000074 -0.000001 + 5 C 0.000000 -0.021640 0.005940 -0.000037 0.359402 -0.041744 + 6 C -0.000037 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 C 0.000000 0.436577 -0.229204 0.002547 -0.040440 0.364035 + 8 C 0.002547 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 H 0.000000 0.000049 0.000012 0.000000 -0.000036 0.000001 + 10 H 0.000000 -0.000008 -0.000026 0.000000 -0.000002 0.000000 + 11 C 0.021018 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 C 0.339406 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 H 0.393225 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 C 0.000000 4.534087 0.770327 0.021018 0.001430 -0.020786 + 15 C 0.000000 0.770327 5.610196 0.339406 -0.000122 0.002184 + 16 H 0.000000 0.021018 0.339406 0.393225 0.000000 0.000014 + 17 H 0.000000 0.001430 -0.000122 0.000000 0.510460 -0.001950 + 18 H 0.000000 -0.020786 0.002184 0.000014 -0.001950 0.504436 + 19 H 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 19 20 + 1 C -0.000001 0.000074 + 2 C 0.000000 0.000005 + 3 C 0.001434 -0.020323 + 4 C -0.000094 0.001552 + 5 C 0.000000 0.000000 + 6 C -0.041744 0.359399 + 7 C 0.000000 0.000000 + 8 C 0.364035 -0.040440 + 9 H 0.000000 -0.000002 + 10 H 0.000001 -0.000036 + 11 C -0.020787 0.001430 + 12 C 0.002184 -0.000122 + 13 H 0.000014 0.000000 + 14 C 0.000000 0.000000 + 15 C 0.000000 0.000000 + 16 H 0.000000 0.000000 + 17 H 0.000000 0.000000 + 18 H 0.000000 0.000000 + 19 H 0.504436 -0.001950 + 20 H -0.001950 0.510459 + Mulliken atomic charges: + 1 + 1 C -0.297786 + 2 C 0.209143 + 3 C 0.209152 + 4 C -0.297787 + 5 C -0.264141 + 6 C -0.264146 + 7 C -0.267951 + 8 C -0.267951 + 9 H 0.198066 + 10 H 0.198065 + 11 C 0.292283 + 12 C -0.495830 + 13 H 0.243790 + 14 C 0.292283 + 15 C -0.495828 + 16 H 0.243790 + 17 H 0.189953 + 18 H 0.192470 + 19 H 0.192470 + 20 H 0.189953 + Sum of Mulliken atomic charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.099721 + 2 C 0.209143 + 3 C 0.209152 + 4 C -0.099722 + 5 C -0.074187 + 6 C -0.074192 + 7 C -0.075480 + 8 C -0.075480 + 11 C 0.292283 + 12 C -0.252040 + 14 C 0.292283 + 15 C -0.252038 + Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 + APT atomic charges: + 1 + 1 C -0.136627 + 2 C 0.333965 + 3 C 0.333951 + 4 C -0.136596 + 5 C -0.221799 + 6 C -0.221810 + 7 C 0.315492 + 8 C 0.315488 + 9 H -0.059278 + 10 H -0.059278 + 11 C -0.132974 + 12 C -0.253952 + 13 H 0.218412 + 14 C -0.132974 + 15 C -0.253954 + 16 H 0.218412 + 17 H -0.067920 + 18 H 0.004679 + 19 H 0.004683 + 20 H -0.067919 + Sum of APT charges= 0.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.195904 + 2 C 0.333965 + 3 C 0.333951 + 4 C -0.195875 + 5 C -0.289719 + 6 C -0.289729 + 7 C 0.320171 + 8 C 0.320171 + 9 H 0.000000 + 10 H 0.000000 + 11 C -0.132974 + 12 C -0.035540 + 13 H 0.000000 + 14 C -0.132974 + 15 C -0.035542 + 16 H 0.000000 + 17 H 0.000000 + 18 H 0.000000 + 19 H 0.000000 + 20 H 0.000000 + Sum of APT charges= 0.00000 + Electronic spatial extent (au): = 3720.4028 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -67.1599 YY= -55.6127 ZZ= -70.9421 + XY= 1.4650 XZ= -1.9871 YZ= -2.2116 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5883 YY= 8.9588 ZZ= -6.3705 + XY= 1.4650 XZ= -1.9871 YZ= -2.2116 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0003 YYY= 0.0019 ZZZ= 0.0009 XYY= 0.0014 + XXY= -0.0015 XXZ= -0.0002 XZZ= -0.0010 YZZ= -0.0004 + YYZ= -0.0017 XYZ= 0.0060 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4531.9462 YYYY= -490.3398 ZZZZ= -116.7399 XXXY= -7.5850 + XXXZ= -38.1920 YYYX= -96.6551 YYYZ= -15.2255 ZZZX= -1.3242 + ZZZY= -1.3580 XXYY= -587.6650 XXZZ= -847.2833 YYZZ= -135.6176 + XXYZ= -39.5762 YYXZ= 0.2835 ZZXY= 2.4419 + N-N= 4.908392576020D+02 E-N=-2.050000949739D+03 KE= 4.574147665195D+02 + Exact polarizability: -38.456 -3.139 139.003 -38.596 -5.812 51.818 + Approx polarizability:2575.416 223.511 231.689 40.593 -2.338 68.922 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 1.1 + (Enter /opt/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 2. + R6Disp: Adding dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 1.2 + (Enter /opt/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 0.1 + (Enter /opt/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Tue Feb 24 18:29:18 2015, MaxMem= 655360000 cpu: 234.9 + (Enter /opt/g09/l716.exe) + Dipole = 2.30107436D-06-7.42825942D-06 3.16989227D-05 + Polarizability=-3.84564541D+01-3.13923027D+00 1.39002767D+02 + -3.85955130D+01-5.81238036D+00 5.18184181D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -1.1913 -0.0005 0.0003 0.0004 1.2795 3.3463 + Low frequencies --- 31.1746 36.7391 53.0258 + Diagonal vibrational polarizability: + 53.4515352 3.0788113 21.1068622 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 31.1746 36.7391 53.0256 + Red. masses -- 5.1955 5.5454 6.3444 + Frc consts -- 0.0030 0.0044 0.0105 + IR Inten -- 0.0072 0.1181 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.18 -0.09 0.05 0.08 0.15 -0.04 0.04 0.02 + 2 6 0.05 0.12 -0.08 0.06 0.07 0.14 -0.08 0.12 0.04 + 3 6 0.05 0.12 -0.08 0.06 0.07 0.14 0.08 -0.12 -0.04 + 4 6 0.02 0.18 -0.09 0.05 0.08 0.15 0.04 -0.04 -0.02 + 5 6 0.11 0.02 -0.08 0.07 0.03 0.11 -0.08 0.10 0.00 + 6 6 0.11 0.02 -0.08 0.07 0.03 0.11 0.08 -0.10 0.00 + 7 6 0.06 -0.09 -0.01 0.03 -0.03 0.01 -0.11 0.03 -0.01 + 8 6 0.06 -0.09 -0.01 0.03 -0.03 0.01 0.11 -0.03 0.01 + 9 1 0.00 0.22 -0.09 0.06 0.07 0.15 -0.07 0.02 0.00 + 10 1 0.00 0.22 -0.09 0.06 0.07 0.15 0.07 -0.02 0.00 + 11 6 -0.06 -0.11 0.08 -0.06 -0.06 -0.13 0.23 -0.01 0.01 + 12 6 -0.18 -0.12 0.17 -0.15 -0.09 -0.27 0.37 0.02 0.01 + 13 1 -0.28 -0.13 0.24 -0.22 -0.11 -0.39 0.48 0.04 0.01 + 14 6 -0.06 -0.11 0.08 -0.06 -0.06 -0.13 -0.23 0.01 -0.01 + 15 6 -0.18 -0.12 0.17 -0.15 -0.09 -0.27 -0.37 -0.02 -0.01 + 16 1 -0.28 -0.13 0.24 -0.22 -0.11 -0.39 -0.48 -0.04 -0.01 + 17 1 0.20 0.02 -0.13 0.12 0.04 0.16 -0.04 0.10 -0.02 + 18 1 0.12 -0.17 -0.02 0.06 -0.07 0.03 -0.07 -0.03 -0.02 + 19 1 0.12 -0.17 -0.02 0.06 -0.07 0.03 0.07 0.03 0.02 + 20 1 0.20 0.02 -0.13 0.12 0.04 0.16 0.04 -0.10 0.02 + 4 5 6 + A A A + Frequencies -- 74.5516 115.0980 122.1992 + Red. masses -- 3.9918 4.3464 4.9914 + Frc consts -- 0.0131 0.0339 0.0439 + IR Inten -- 2.1432 0.0000 1.2041 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 0.02 0.18 -0.04 -0.09 0.09 -0.17 0.23 0.02 + 2 6 0.03 0.01 0.13 -0.04 -0.07 0.23 -0.08 0.06 0.02 + 3 6 0.03 0.01 0.13 0.04 0.07 -0.23 -0.08 0.06 0.02 + 4 6 0.03 0.02 0.18 0.04 0.09 -0.09 -0.17 0.23 0.02 + 5 6 -0.02 -0.01 -0.10 -0.09 -0.06 0.03 -0.02 -0.05 0.00 + 6 6 -0.02 -0.01 -0.10 0.09 0.06 -0.03 -0.02 -0.05 0.00 + 7 6 -0.04 -0.03 -0.23 -0.12 -0.04 -0.17 -0.03 -0.10 0.02 + 8 6 -0.04 -0.03 -0.23 0.12 0.04 0.17 -0.03 -0.10 0.02 + 9 1 0.05 0.03 0.19 -0.15 -0.26 0.03 -0.21 0.31 0.02 + 10 1 0.05 0.03 0.19 0.15 0.26 -0.03 -0.21 0.31 0.02 + 11 6 -0.01 -0.01 -0.06 0.04 0.02 0.05 0.03 -0.09 0.00 + 12 6 0.02 0.01 0.11 -0.06 -0.02 -0.09 0.25 -0.05 -0.06 + 13 1 0.05 0.03 0.24 -0.14 -0.04 -0.20 0.39 -0.03 -0.10 + 14 6 -0.01 -0.01 -0.06 -0.04 -0.02 -0.05 0.03 -0.09 0.00 + 15 6 0.02 0.01 0.11 0.06 0.02 0.09 0.25 -0.05 -0.06 + 16 1 0.05 0.03 0.24 0.14 0.04 0.20 0.39 -0.03 -0.10 + 17 1 -0.04 -0.02 -0.20 -0.12 -0.06 0.04 0.06 -0.06 -0.04 + 18 1 -0.08 -0.05 -0.46 -0.18 -0.03 -0.38 -0.03 -0.10 0.03 + 19 1 -0.08 -0.05 -0.46 0.18 0.03 0.38 -0.03 -0.10 0.03 + 20 1 -0.04 -0.02 -0.20 0.12 0.06 -0.04 0.06 -0.06 -0.04 + 7 8 9 + A A A + Frequencies -- 170.1208 246.0169 258.9979 + Red. masses -- 3.4914 3.4463 4.4511 + Frc consts -- 0.0595 0.1229 0.1759 + IR Inten -- 0.0000 0.0000 3.4372 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.11 0.14 0.03 -0.08 0.07 0.04 -0.11 0.11 0.06 + 2 6 -0.09 0.11 0.06 0.04 -0.15 0.10 0.04 -0.17 0.02 + 3 6 0.09 -0.11 -0.06 -0.04 0.15 -0.10 0.04 -0.17 0.02 + 4 6 0.11 -0.14 -0.03 0.08 -0.07 -0.04 -0.11 0.12 0.06 + 5 6 -0.06 0.00 -0.05 -0.01 -0.11 -0.08 -0.01 -0.13 -0.09 + 6 6 0.06 0.00 0.05 0.01 0.11 0.08 -0.01 -0.13 -0.09 + 7 6 -0.08 -0.06 0.07 0.07 0.06 0.02 0.09 0.06 0.03 + 8 6 0.08 0.06 -0.07 -0.07 -0.06 -0.02 0.09 0.06 0.03 + 9 1 -0.29 0.36 0.00 -0.31 0.31 0.01 -0.19 0.30 0.07 + 10 1 0.29 -0.36 0.00 0.31 -0.31 -0.01 -0.19 0.30 0.07 + 11 6 0.05 0.06 -0.04 -0.13 -0.07 -0.03 0.17 0.08 0.02 + 12 6 -0.13 0.04 0.09 0.11 -0.02 0.04 -0.13 0.02 -0.03 + 13 1 -0.24 0.03 0.18 0.24 0.00 0.06 -0.28 -0.01 -0.05 + 14 6 -0.05 -0.06 0.04 0.13 0.07 0.03 0.17 0.08 0.02 + 15 6 0.13 -0.04 -0.09 -0.11 0.02 -0.04 -0.13 0.02 -0.03 + 16 1 0.24 -0.03 -0.18 -0.24 0.00 -0.06 -0.28 -0.01 -0.05 + 17 1 -0.01 -0.02 -0.25 -0.17 -0.14 -0.27 -0.16 -0.15 -0.22 + 18 1 -0.05 -0.09 0.08 0.00 0.14 0.01 0.02 0.17 0.07 + 19 1 0.05 0.09 -0.08 0.00 -0.14 -0.01 0.02 0.17 0.07 + 20 1 0.01 0.02 0.25 0.17 0.14 0.27 -0.16 -0.15 -0.22 + 10 11 12 + A A A + Frequencies -- 294.6947 337.1474 387.6456 + Red. masses -- 4.3574 5.3265 3.2492 + Frc consts -- 0.2230 0.3567 0.2877 + IR Inten -- 1.5920 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.09 0.06 -0.11 0.05 -0.18 0.01 0.03 0.00 0.00 + 2 6 0.00 -0.06 0.02 -0.01 -0.15 -0.08 0.01 0.09 0.05 + 3 6 0.00 -0.06 0.02 0.01 0.15 0.08 -0.01 -0.09 -0.05 + 4 6 -0.09 0.06 -0.11 -0.05 0.18 -0.01 -0.03 0.00 0.00 + 5 6 0.05 -0.03 0.23 -0.13 -0.04 -0.18 0.05 0.03 0.04 + 6 6 0.05 -0.03 0.23 0.13 0.04 0.18 -0.05 -0.03 -0.04 + 7 6 0.02 0.01 -0.11 -0.09 0.00 0.08 0.02 -0.01 -0.09 + 8 6 0.02 0.01 -0.11 0.09 0.00 -0.08 -0.02 0.01 0.09 + 9 1 -0.11 -0.03 -0.13 0.16 -0.36 0.02 0.06 -0.07 0.00 + 10 1 -0.11 -0.03 -0.13 -0.16 0.36 -0.02 -0.06 0.07 0.00 + 11 6 0.06 0.01 -0.19 0.12 -0.01 -0.20 -0.09 -0.02 -0.20 + 12 6 -0.03 0.02 0.12 -0.02 -0.01 0.11 0.04 0.03 0.16 + 13 1 -0.09 0.01 0.18 -0.13 -0.03 0.08 -0.05 -0.04 -0.50 + 14 6 0.06 0.01 -0.19 -0.12 0.01 0.20 0.09 0.02 0.20 + 15 6 -0.03 0.02 0.12 0.02 0.01 -0.11 -0.04 -0.03 -0.16 + 16 1 -0.09 0.01 0.18 0.13 0.03 -0.08 0.05 0.04 0.50 + 17 1 0.05 0.00 0.49 -0.21 -0.05 -0.21 0.10 0.03 -0.02 + 18 1 -0.03 0.05 -0.16 -0.06 -0.02 0.15 -0.02 -0.04 -0.35 + 19 1 -0.03 0.05 -0.16 0.06 0.02 -0.15 0.02 0.04 0.35 + 20 1 0.05 0.00 0.49 0.21 0.05 0.21 -0.10 -0.03 0.02 + 13 14 15 + A A A + Frequencies -- 392.1247 447.9784 451.7014 + Red. masses -- 2.7157 2.0192 7.5543 + Frc consts -- 0.2460 0.2388 0.9081 + IR Inten -- 20.1808 0.0000 20.4872 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.00 -0.06 0.04 -0.06 0.02 -0.01 -0.12 0.07 + 2 6 0.00 0.01 0.03 -0.04 0.12 0.07 -0.23 0.28 -0.05 + 3 6 0.00 0.01 0.03 0.04 -0.12 -0.07 -0.23 0.28 -0.05 + 4 6 -0.01 0.00 -0.06 -0.04 0.06 -0.02 -0.01 -0.12 0.07 + 5 6 0.01 0.00 0.07 0.00 0.01 -0.07 -0.05 -0.01 -0.01 + 6 6 0.01 0.00 0.07 0.00 -0.01 0.07 -0.05 -0.01 -0.01 + 7 6 -0.01 -0.01 -0.09 0.02 -0.01 0.02 0.00 -0.05 0.01 + 8 6 -0.01 -0.01 -0.09 -0.02 0.01 -0.02 0.00 -0.05 0.01 + 9 1 -0.04 -0.05 -0.07 0.09 -0.24 0.01 0.13 -0.23 0.09 + 10 1 -0.04 -0.05 -0.07 -0.09 0.24 -0.01 0.13 -0.23 0.09 + 11 6 0.05 0.02 0.18 -0.10 0.00 -0.02 0.35 0.00 -0.06 + 12 6 -0.03 -0.02 -0.15 0.01 0.02 -0.05 -0.07 -0.09 0.02 + 13 1 0.09 0.06 0.53 0.16 0.10 0.56 -0.17 -0.10 0.07 + 14 6 0.05 0.02 0.18 0.10 0.00 0.02 0.35 0.00 -0.06 + 15 6 -0.03 -0.02 -0.15 -0.01 -0.02 0.05 -0.07 -0.09 0.02 + 16 1 0.09 0.06 0.53 -0.16 -0.10 -0.56 -0.17 -0.10 0.07 + 17 1 0.01 0.00 0.05 0.08 0.01 -0.13 0.19 0.00 0.00 + 18 1 -0.06 -0.03 -0.33 -0.03 0.01 -0.10 -0.12 0.14 0.09 + 19 1 -0.06 -0.03 -0.33 0.03 -0.01 0.10 -0.12 0.14 0.09 + 20 1 0.01 0.00 0.05 -0.08 -0.01 0.13 0.19 0.00 0.00 + 16 17 18 + A A A + Frequencies -- 467.5289 470.9609 508.9195 + Red. masses -- 1.3794 2.8810 2.8531 + Frc consts -- 0.1776 0.3765 0.4354 + IR Inten -- 140.0541 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.01 -0.06 0.04 0.05 -0.02 -0.07 0.03 -0.03 + 2 6 0.00 0.02 0.07 0.14 -0.05 0.07 -0.07 -0.06 -0.15 + 3 6 0.00 0.02 0.07 -0.14 0.05 -0.07 0.07 0.06 0.15 + 4 6 -0.01 -0.01 -0.06 -0.04 -0.05 0.02 0.07 -0.03 0.03 + 5 6 0.00 0.00 0.01 0.10 0.05 0.02 -0.07 -0.03 0.13 + 6 6 0.00 0.00 0.01 -0.10 -0.05 -0.02 0.07 0.03 -0.13 + 7 6 -0.01 0.00 -0.03 0.04 0.03 -0.05 -0.06 -0.03 -0.07 + 8 6 -0.01 0.00 -0.03 -0.04 -0.03 0.05 0.06 0.03 0.07 + 9 1 -0.08 -0.04 -0.09 -0.01 0.16 -0.02 -0.03 0.11 0.00 + 10 1 -0.08 -0.04 -0.09 0.01 -0.16 0.02 0.03 -0.11 0.00 + 11 6 0.03 0.01 0.07 0.16 0.00 -0.09 -0.07 -0.02 -0.08 + 12 6 0.00 0.00 0.03 -0.05 -0.04 -0.01 0.02 0.01 -0.02 + 13 1 -0.12 -0.07 -0.59 0.04 0.02 0.51 0.06 0.06 0.46 + 14 6 0.03 0.01 0.07 -0.16 0.00 0.09 0.07 0.02 0.08 + 15 6 0.00 0.00 0.03 0.05 0.04 0.01 -0.02 -0.01 0.02 + 16 1 -0.12 -0.07 -0.59 -0.04 -0.02 -0.51 -0.06 -0.06 -0.46 + 17 1 0.00 -0.01 -0.07 0.01 0.04 -0.06 -0.08 -0.03 0.16 + 18 1 -0.06 -0.03 -0.30 0.08 -0.12 -0.32 -0.17 0.01 -0.35 + 19 1 -0.06 -0.03 -0.30 -0.08 0.12 0.32 0.17 -0.01 0.35 + 20 1 0.00 -0.01 -0.07 -0.01 -0.04 0.06 0.08 0.03 -0.16 + 19 20 21 + A A A + Frequencies -- 524.6328 596.2552 597.3321 + Red. masses -- 3.5969 1.2354 1.2275 + Frc consts -- 0.5833 0.2588 0.2581 + IR Inten -- 14.4119 76.5771 0.0002 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.03 -0.15 0.01 0.01 0.00 -0.01 -0.01 0.00 + 2 6 0.03 0.06 0.26 0.01 -0.01 0.00 -0.02 0.00 -0.01 + 3 6 0.03 0.06 0.26 0.01 -0.01 0.00 0.02 0.00 0.01 + 4 6 0.00 -0.03 -0.15 0.01 0.01 0.00 0.01 0.01 0.00 + 5 6 -0.02 -0.01 -0.10 0.00 0.01 0.00 -0.01 -0.01 0.00 + 6 6 -0.02 -0.01 -0.10 0.00 0.01 0.00 0.01 0.01 0.00 + 7 6 0.01 0.01 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 + 8 6 0.01 0.01 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 + 9 1 -0.25 -0.06 -0.24 0.01 0.01 0.00 -0.01 -0.01 0.00 + 10 1 -0.25 -0.06 -0.24 0.01 0.01 0.00 0.01 0.01 0.00 + 11 6 0.00 -0.01 -0.09 0.03 0.00 -0.01 0.02 0.00 -0.01 + 12 6 -0.01 -0.01 -0.01 -0.09 -0.02 0.02 -0.09 -0.02 0.02 + 13 1 0.06 0.04 0.37 0.68 0.11 -0.14 0.68 0.11 -0.14 + 14 6 0.00 -0.01 -0.09 0.03 0.00 -0.01 -0.02 0.00 0.01 + 15 6 -0.01 -0.01 -0.01 -0.09 -0.02 0.02 0.09 0.02 -0.02 + 16 1 0.06 0.04 0.37 0.68 0.11 -0.14 -0.68 -0.11 0.14 + 17 1 -0.02 -0.03 -0.25 -0.01 0.01 0.00 0.00 -0.01 0.01 + 18 1 0.03 0.03 0.23 -0.01 0.00 0.01 0.00 0.01 0.00 + 19 1 0.03 0.03 0.23 -0.01 0.00 0.01 0.00 -0.01 0.00 + 20 1 -0.02 -0.03 -0.25 -0.01 0.01 0.00 0.00 0.01 -0.01 + 22 23 24 + A A A + Frequencies -- 663.2524 675.7022 738.6265 + Red. masses -- 1.4859 1.5044 6.0357 + Frc consts -- 0.3851 0.4047 1.9401 + IR Inten -- 31.7656 0.0000 172.6233 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.01 0.01 -0.01 0.02 0.01 0.08 0.08 -0.03 + 2 6 -0.01 0.00 -0.03 0.00 0.00 0.02 0.14 -0.13 -0.01 + 3 6 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.14 -0.13 -0.01 + 4 6 0.01 -0.01 0.01 0.01 -0.02 -0.01 0.08 0.08 -0.03 + 5 6 0.00 0.00 0.02 0.01 0.00 -0.01 -0.14 0.24 0.00 + 6 6 0.00 0.00 0.02 -0.01 0.00 0.01 -0.14 0.24 0.00 + 7 6 0.02 0.01 0.12 -0.02 -0.01 -0.13 -0.22 -0.02 0.04 + 8 6 0.02 0.01 0.12 0.02 0.01 0.13 -0.22 -0.02 0.04 + 9 1 -0.04 0.13 0.01 -0.01 -0.02 0.00 0.09 0.09 -0.03 + 10 1 -0.04 0.13 0.01 0.01 0.02 0.00 0.09 0.09 -0.03 + 11 6 -0.01 -0.01 -0.06 -0.01 -0.01 -0.06 0.17 -0.06 -0.03 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.01 + 13 1 0.03 0.02 0.13 0.02 0.01 0.14 -0.23 -0.17 0.06 + 14 6 -0.01 -0.01 -0.06 0.01 0.01 0.06 0.17 -0.06 -0.03 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.01 + 16 1 0.03 0.02 0.13 -0.02 -0.01 -0.14 -0.23 -0.17 0.06 + 17 1 -0.04 -0.03 -0.22 0.05 0.02 0.20 -0.23 0.23 -0.01 + 18 1 -0.11 -0.07 -0.61 0.12 0.07 0.63 -0.25 0.02 0.04 + 19 1 -0.11 -0.07 -0.61 -0.12 -0.07 -0.63 -0.25 0.02 0.05 + 20 1 -0.04 -0.03 -0.22 -0.05 -0.02 -0.20 -0.23 0.23 -0.01 + 25 26 27 + A A A + Frequencies -- 749.1188 792.6190 834.7064 + Red. masses -- 6.2201 1.3300 1.7059 + Frc consts -- 2.0566 0.4923 0.7003 + IR Inten -- 0.0000 20.2715 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.07 0.06 -0.06 -0.04 0.06 0.00 -0.08 0.14 0.00 + 2 6 0.17 -0.11 0.05 0.01 -0.01 0.02 0.02 -0.03 0.01 + 3 6 -0.17 0.11 -0.05 0.01 -0.01 0.02 -0.02 0.03 -0.01 + 4 6 -0.07 -0.06 0.06 -0.04 0.06 0.00 0.08 -0.14 0.00 + 5 6 -0.10 0.29 -0.02 -0.01 -0.01 -0.08 -0.01 -0.01 -0.07 + 6 6 0.10 -0.29 0.02 -0.01 -0.01 -0.08 0.01 0.01 0.07 + 7 6 -0.19 -0.01 0.02 0.01 0.01 0.05 0.01 0.01 0.03 + 8 6 0.19 0.01 -0.02 0.01 0.01 0.05 -0.01 -0.01 -0.03 + 9 1 0.09 0.18 -0.03 0.27 -0.51 0.01 0.25 -0.49 0.01 + 10 1 -0.09 -0.18 0.03 0.27 -0.51 0.01 -0.25 0.49 -0.01 + 11 6 -0.17 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 -0.02 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.19 0.17 -0.05 0.00 0.00 0.02 0.00 0.00 -0.01 + 14 6 0.17 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 0.02 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 -0.19 -0.17 0.05 0.00 0.00 0.02 0.00 0.00 0.01 + 17 1 -0.18 0.27 -0.05 0.06 0.04 0.34 0.06 0.05 0.38 + 18 1 -0.17 0.00 0.12 -0.03 -0.02 -0.18 -0.02 -0.01 -0.13 + 19 1 0.17 0.00 -0.12 -0.03 -0.02 -0.18 0.02 0.01 0.13 + 20 1 0.18 -0.27 0.05 0.06 0.04 0.34 -0.06 -0.05 -0.38 + 28 29 30 + A A A + Frequencies -- 905.5425 907.9077 917.0144 + Red. masses -- 4.6674 2.0252 1.8227 + Frc consts -- 2.2550 0.9836 0.9031 + IR Inten -- 7.4827 0.0000 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.15 -0.06 0.04 0.08 -0.01 -0.05 -0.03 -0.07 0.05 + 2 6 -0.05 -0.04 0.01 0.03 0.02 0.03 -0.03 0.00 -0.01 + 3 6 -0.05 -0.04 0.01 -0.03 -0.02 -0.03 0.03 0.00 0.01 + 4 6 -0.15 -0.06 0.04 -0.08 0.01 0.05 0.03 0.07 -0.05 + 5 6 -0.02 0.20 0.01 0.02 -0.08 -0.06 -0.04 0.06 -0.07 + 6 6 -0.02 0.20 0.00 -0.02 0.08 0.06 0.04 -0.06 0.07 + 7 6 0.20 0.16 -0.06 -0.10 -0.07 0.04 0.09 0.07 -0.01 + 8 6 0.19 0.16 -0.06 0.10 0.07 -0.04 -0.09 -0.07 0.01 + 9 1 -0.14 -0.21 0.02 -0.03 0.34 -0.04 -0.28 0.24 0.01 + 10 1 -0.14 -0.21 0.02 0.03 -0.34 0.04 0.28 -0.24 -0.01 + 11 6 -0.02 -0.10 0.01 -0.02 -0.05 0.00 0.01 0.04 -0.01 + 12 6 0.03 -0.14 0.01 0.01 -0.06 0.01 -0.01 0.06 0.00 + 13 1 0.09 -0.15 0.00 0.05 -0.07 0.00 -0.04 0.06 0.00 + 14 6 -0.02 -0.10 0.01 0.02 0.05 0.00 -0.01 -0.04 0.01 + 15 6 0.03 -0.14 0.01 -0.01 0.06 -0.01 0.01 -0.06 0.00 + 16 1 0.09 -0.15 0.00 -0.05 0.07 0.00 0.04 -0.06 0.00 + 17 1 -0.27 0.18 -0.17 0.25 -0.02 0.48 -0.03 0.13 0.52 + 18 1 0.33 0.01 -0.03 -0.18 -0.02 -0.08 0.11 0.00 -0.15 + 19 1 0.33 0.01 -0.03 0.18 0.02 0.08 -0.11 0.00 0.15 + 20 1 -0.27 0.18 -0.17 -0.25 0.02 -0.48 0.03 -0.13 -0.52 + 31 32 33 + A A A + Frequencies -- 924.0614 997.6915 1073.0653 + Red. masses -- 1.2012 5.6155 2.4685 + Frc consts -- 0.6043 3.2933 1.6747 + IR Inten -- 26.1918 0.0000 99.0095 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.05 0.01 0.04 0.03 0.39 0.11 0.05 -0.04 + 2 6 0.00 0.00 0.01 0.01 -0.05 -0.11 -0.01 0.05 0.01 + 3 6 0.00 0.00 0.01 -0.01 0.05 0.11 -0.01 0.05 0.01 + 4 6 0.01 -0.05 0.01 -0.04 -0.03 -0.39 0.11 0.05 -0.04 + 5 6 -0.01 0.01 -0.07 0.15 0.07 -0.01 -0.09 -0.11 0.03 + 6 6 -0.01 0.01 -0.07 -0.15 -0.07 0.01 -0.09 -0.11 0.03 + 7 6 0.01 0.02 0.01 -0.10 -0.04 0.03 0.03 0.12 -0.02 + 8 6 0.01 0.02 0.01 0.10 0.04 -0.03 0.03 0.12 -0.02 + 9 1 -0.21 0.37 0.00 -0.17 -0.06 0.30 0.27 0.12 0.02 + 10 1 -0.21 0.37 0.00 0.17 0.06 -0.30 0.27 0.12 0.02 + 11 6 0.00 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.05 0.01 + 12 6 0.00 -0.01 0.00 0.01 -0.04 0.00 0.02 -0.08 0.01 + 13 1 0.01 -0.01 0.00 0.04 -0.04 0.00 0.04 -0.09 0.00 + 14 6 0.00 -0.01 0.01 0.03 0.02 -0.01 -0.03 -0.05 0.01 + 15 6 0.00 -0.01 0.00 -0.01 0.04 0.00 0.02 -0.08 0.01 + 16 1 0.01 -0.01 0.00 -0.04 0.04 0.00 0.04 -0.09 0.00 + 17 1 0.08 0.09 0.53 0.37 0.07 -0.06 -0.41 -0.12 0.09 + 18 1 0.00 -0.01 -0.10 -0.07 -0.11 -0.04 -0.14 0.35 -0.01 + 19 1 0.00 -0.01 -0.10 0.07 0.11 0.04 -0.14 0.35 -0.01 + 20 1 0.08 0.09 0.53 -0.37 -0.07 0.06 -0.41 -0.12 0.09 + 34 35 36 + A A A + Frequencies -- 1096.5836 1178.4132 1178.5241 + Red. masses -- 2.4177 1.6695 1.7089 + Frc consts -- 1.7129 1.3659 1.3984 + IR Inten -- 0.0000 17.8279 0.0010 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.11 0.06 0.06 0.03 0.01 -0.02 -0.07 -0.04 -0.07 + 2 6 -0.01 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.01 + 3 6 0.01 -0.03 0.00 -0.01 0.01 0.01 0.01 0.02 0.01 + 4 6 -0.11 -0.06 -0.06 0.03 0.01 -0.02 0.07 0.04 0.07 + 5 6 0.01 -0.09 0.01 -0.10 0.01 0.01 0.09 0.01 -0.01 + 6 6 -0.01 0.09 -0.01 -0.10 0.01 0.01 -0.09 -0.01 0.01 + 7 6 -0.03 0.15 -0.01 0.07 -0.10 0.00 -0.06 0.07 0.00 + 8 6 0.03 -0.15 0.01 0.07 -0.09 0.00 0.06 -0.08 0.00 + 9 1 0.28 0.13 0.12 0.15 0.08 0.03 -0.32 -0.17 -0.18 + 10 1 -0.28 -0.13 -0.12 0.15 0.08 0.03 0.32 0.18 0.18 + 11 6 0.03 0.05 -0.01 0.02 0.03 -0.01 0.01 0.02 0.00 + 12 6 -0.02 0.09 -0.01 -0.01 0.05 0.00 -0.01 0.04 0.00 + 13 1 -0.03 0.10 0.00 -0.02 0.06 0.00 -0.01 0.04 0.00 + 14 6 -0.03 -0.05 0.01 0.02 0.03 -0.01 -0.01 -0.02 0.00 + 15 6 0.02 -0.09 0.01 -0.01 0.05 0.00 0.01 -0.04 0.00 + 16 1 0.03 -0.10 0.00 -0.02 0.06 0.00 0.01 -0.04 0.00 + 17 1 -0.20 -0.10 0.05 -0.39 0.01 0.08 0.40 0.01 -0.09 + 18 1 -0.26 0.44 -0.01 0.32 -0.42 -0.01 -0.22 0.29 0.01 + 19 1 0.26 -0.44 0.01 0.32 -0.41 -0.01 0.23 -0.29 -0.01 + 20 1 0.20 0.10 -0.05 -0.39 0.01 0.08 -0.40 -0.01 0.09 + 37 38 39 + A A A + Frequencies -- 1290.9681 1343.8614 1391.6130 + Red. masses -- 1.2051 1.2790 2.2199 + Frc consts -- 1.1834 1.3609 2.5329 + IR Inten -- 446.5958 0.0000 9.7356 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.06 -0.03 -0.05 -0.04 -0.02 0.01 -0.04 -0.03 0.00 + 2 6 -0.01 -0.02 0.04 0.00 -0.03 0.02 -0.01 0.03 0.00 + 3 6 -0.01 -0.02 0.04 0.00 0.03 -0.02 -0.01 0.03 0.00 + 4 6 -0.06 -0.03 -0.05 0.04 0.02 -0.01 -0.04 -0.03 0.00 + 5 6 0.01 0.02 0.00 -0.07 0.02 0.01 0.17 -0.03 -0.03 + 6 6 0.01 0.02 0.00 0.07 -0.02 -0.01 0.17 -0.03 -0.03 + 7 6 0.00 0.01 0.00 0.05 -0.02 -0.01 -0.12 0.07 0.01 + 8 6 0.00 0.01 0.00 -0.05 0.02 0.01 -0.12 0.07 0.01 + 9 1 0.55 0.31 0.22 0.35 0.21 0.19 0.09 0.04 0.06 + 10 1 0.55 0.31 0.22 -0.35 -0.21 -0.19 0.09 0.04 0.06 + 11 6 0.00 0.00 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 + 14 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 16 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 + 17 1 0.21 0.02 -0.05 0.48 0.04 -0.10 -0.56 -0.05 0.10 + 18 1 0.00 0.01 0.00 -0.10 0.18 0.00 0.15 -0.29 0.01 + 19 1 0.00 0.01 0.00 0.10 -0.18 0.00 0.15 -0.29 0.01 + 20 1 0.21 0.02 -0.05 -0.48 -0.04 0.10 -0.56 -0.05 0.10 + 40 41 42 + A A A + Frequencies -- 1402.4379 1435.8551 1460.7596 + Red. masses -- 1.7046 1.6068 1.9508 + Frc consts -- 1.9754 1.9518 2.4526 + IR Inten -- 0.0000 26.6584 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 -0.02 -0.02 -0.04 -0.02 0.00 -0.12 -0.07 -0.01 + 2 6 -0.05 -0.02 0.02 0.02 0.01 0.00 -0.01 0.01 0.01 + 3 6 0.05 0.02 -0.02 0.02 0.01 0.00 0.01 -0.01 -0.01 + 4 6 0.04 0.02 0.02 -0.04 -0.02 0.00 0.12 0.07 0.01 + 5 6 0.05 -0.03 0.00 0.06 0.05 -0.02 0.13 0.04 -0.03 + 6 6 -0.05 0.03 0.00 0.06 0.05 -0.02 -0.13 -0.04 0.03 + 7 6 -0.08 0.12 0.00 0.05 -0.12 0.00 -0.01 -0.06 0.01 + 8 6 0.08 -0.12 0.00 0.05 -0.12 0.00 0.01 0.06 -0.01 + 9 1 0.30 0.16 0.12 0.04 0.02 0.04 0.32 0.17 0.19 + 10 1 -0.30 -0.16 -0.12 0.04 0.02 0.04 -0.32 -0.17 -0.19 + 11 6 -0.03 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 + 12 6 0.00 0.03 0.00 -0.01 0.03 0.00 0.00 -0.02 0.00 + 13 1 0.01 0.03 0.00 0.00 0.04 0.00 0.01 -0.02 0.00 + 14 6 0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 + 15 6 0.00 -0.03 0.00 -0.01 0.03 0.00 0.00 0.02 0.00 + 16 1 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.01 0.02 0.00 + 17 1 0.12 -0.03 -0.02 -0.39 0.05 0.07 -0.44 0.03 0.07 + 18 1 0.35 -0.45 -0.01 -0.36 0.42 0.02 -0.22 0.21 0.02 + 19 1 -0.35 0.45 0.01 -0.36 0.42 0.02 0.22 -0.21 -0.02 + 20 1 -0.12 0.03 0.02 -0.39 0.05 0.07 0.44 -0.03 -0.07 + 43 44 45 + A A A + Frequencies -- 1796.8059 1949.1198 2116.7024 + Red. masses -- 9.8136 10.6049 6.5787 + Frc consts -- 18.6673 23.7375 17.3664 + IR Inten -- 0.0000 941.7456 0.0001 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.23 0.12 -0.08 -0.27 -0.14 0.04 0.01 0.00 0.00 + 2 6 -0.45 -0.25 0.10 0.46 0.26 -0.10 -0.03 -0.02 0.01 + 3 6 0.45 0.25 -0.10 0.46 0.26 -0.10 0.03 0.02 -0.01 + 4 6 -0.23 -0.12 0.08 -0.27 -0.14 0.04 -0.01 0.00 0.00 + 5 6 0.13 0.14 -0.04 -0.17 -0.12 0.05 0.03 0.01 -0.01 + 6 6 -0.13 -0.14 0.04 -0.17 -0.12 0.05 -0.03 -0.01 0.01 + 7 6 0.07 -0.07 0.00 -0.02 0.02 0.00 0.01 -0.07 0.01 + 8 6 -0.07 0.07 0.00 -0.02 0.02 0.00 -0.01 0.07 -0.01 + 9 1 0.07 0.03 -0.21 -0.08 -0.04 0.16 0.01 0.00 0.00 + 10 1 -0.07 -0.03 0.21 -0.08 -0.04 0.16 -0.01 0.00 0.00 + 11 6 0.00 0.04 0.00 -0.01 0.06 0.00 0.08 -0.40 0.03 + 12 6 0.01 -0.05 0.00 0.01 -0.05 0.00 -0.06 0.28 -0.02 + 13 1 0.01 -0.07 0.01 0.02 -0.08 0.01 -0.09 0.48 -0.04 + 14 6 0.00 -0.04 0.00 -0.01 0.06 0.00 -0.08 0.40 -0.03 + 15 6 -0.01 0.05 0.00 0.01 -0.05 0.00 0.06 -0.28 0.02 + 16 1 -0.01 0.07 -0.01 0.02 -0.08 0.01 0.09 -0.48 0.04 + 17 1 -0.01 0.15 -0.03 0.00 -0.13 0.02 -0.02 0.00 0.00 + 18 1 -0.07 0.13 -0.02 0.04 -0.06 0.00 -0.02 -0.04 0.01 + 19 1 0.07 -0.13 0.02 0.04 -0.06 0.00 0.02 0.04 -0.01 + 20 1 0.01 -0.15 0.03 0.00 -0.13 0.02 0.02 0.00 0.00 + 46 47 48 + A A A + Frequencies -- 2118.0849 3157.9801 3158.2000 + Red. masses -- 6.5912 1.0862 1.0867 + Frc consts -- 17.4221 6.3825 6.3861 + IR Inten -- 24.3205 0.0078 17.5147 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.04 0.01 -0.01 0.00 -0.06 0.01 0.00 0.06 -0.01 + 6 6 0.04 0.01 -0.01 0.00 0.06 -0.01 0.00 0.06 -0.01 + 7 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 + 8 6 0.01 -0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 + 9 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 + 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 + 11 6 -0.08 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 0.06 -0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.09 -0.48 0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 14 6 -0.08 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 0.05 -0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 0.09 -0.48 0.04 0.00 0.00 0.00 0.00 0.00 0.00 + 17 1 -0.02 0.00 0.00 -0.03 0.68 -0.08 0.03 -0.71 0.08 + 18 1 -0.02 -0.04 0.01 -0.07 -0.06 0.02 0.08 0.06 -0.02 + 19 1 -0.02 -0.04 0.01 0.08 0.06 -0.02 0.07 0.06 -0.02 + 20 1 -0.02 0.00 0.00 0.03 -0.71 0.08 0.03 -0.68 0.08 + 49 50 51 + A A A + Frequencies -- 3196.3013 3203.5250 3205.8945 + Red. masses -- 1.0907 1.0887 1.0884 + Frc consts -- 6.5651 6.5831 6.5905 + IR Inten -- 0.0000 4.5209 0.0008 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.01 -0.06 0.02 0.01 -0.06 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 -0.02 -0.01 0.06 0.02 0.01 -0.05 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 + 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 + 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.01 + 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.04 -0.01 + 9 1 -0.23 -0.11 0.66 -0.22 -0.10 0.65 0.00 0.00 0.01 + 10 1 0.23 0.11 -0.66 -0.22 -0.10 0.65 0.00 0.00 -0.01 + 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.10 -0.01 + 18 1 -0.01 -0.01 0.00 0.09 0.07 -0.02 0.54 0.42 -0.14 + 19 1 0.01 0.01 0.00 0.09 0.07 -0.02 -0.54 -0.42 0.15 + 20 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 -0.10 0.01 + 52 53 54 + A A A + Frequencies -- 3206.0465 3503.6073 3504.0269 + Red. masses -- 1.0887 1.1437 1.1440 + Frc consts -- 6.5929 8.2718 8.2760 + IR Inten -- 47.9523 0.0008 103.2820 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 7 6 -0.05 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 8 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 9 1 0.04 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 + 10 1 0.04 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 + 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 + 12 6 0.00 0.00 0.00 0.01 -0.08 0.01 0.01 -0.07 0.01 + 13 1 0.00 0.00 0.00 -0.13 0.69 -0.06 -0.13 0.69 -0.06 + 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 + 15 6 0.00 0.00 0.00 -0.01 0.07 -0.01 0.01 -0.08 0.01 + 16 1 0.00 0.00 0.00 0.13 -0.69 0.06 -0.13 0.69 -0.06 + 17 1 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 18 1 0.53 0.42 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 + 19 1 0.53 0.41 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 + 20 1 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 6 and mass 12.00000 + Atom 15 has atomic number 6 and mass 12.00000 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 1 and mass 1.00783 + Atom 18 has atomic number 1 and mass 1.00783 + Atom 19 has atomic number 1 and mass 1.00783 + Atom 20 has atomic number 1 and mass 1.00783 + Molecular mass: 152.06260 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 760.283825940.435226591.56941 + X 1.00000 0.00241 -0.00164 + Y -0.00243 0.99992 -0.01256 + Z 0.00161 0.01256 0.99992 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.11392 0.01458 0.01314 + Rotational constants (GHZ): 2.37377 0.30381 0.27380 + Zero-point vibrational energy 374786.8 (Joules/Mol) + 89.57620 (Kcal/Mol) + Warning -- explicit consideration of 21 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 44.85 52.86 76.29 107.26 165.60 + (Kelvin) 175.82 244.77 353.96 372.64 424.00 + 485.08 557.73 564.18 644.54 649.90 + 672.67 677.61 732.22 754.83 857.88 + 859.43 954.27 972.18 1062.72 1077.81 + 1140.40 1200.95 1302.87 1306.28 1319.38 + 1329.52 1435.45 1543.90 1577.74 1695.47 + 1695.63 1857.41 1933.51 2002.22 2017.79 + 2065.87 2101.70 2585.20 2804.35 3045.46 + 3047.45 4543.62 4543.94 4598.76 4609.15 + 4612.56 4612.78 5040.90 5041.51 + + Zero-point correction= 0.142749 (Hartree/Particle) + Thermal correction to Energy= 0.156095 + Thermal correction to Enthalpy= 0.157039 + Thermal correction to Gibbs Free Energy= 0.101347 + Sum of electronic and zero-point Energies= -461.102950 + Sum of electronic and thermal Energies= -461.089604 + Sum of electronic and thermal Enthalpies= -461.088659 + Sum of electronic and thermal Free Energies= -461.144352 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 97.951 47.857 117.214 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 40.967 + Rotational 0.889 2.981 31.765 + Vibrational 96.174 41.895 44.481 + Vibration 1 0.594 1.983 5.753 + Vibration 2 0.594 1.982 5.428 + Vibration 3 0.596 1.976 4.701 + Vibration 4 0.599 1.966 4.029 + Vibration 5 0.608 1.937 3.181 + Vibration 6 0.610 1.931 3.065 + Vibration 7 0.625 1.879 2.434 + Vibration 8 0.660 1.769 1.759 + Vibration 9 0.668 1.748 1.669 + Vibration 10 0.689 1.684 1.447 + Vibration 11 0.718 1.601 1.226 + Vibration 12 0.756 1.497 1.009 + Vibration 13 0.760 1.487 0.992 + Vibration 14 0.807 1.365 0.802 + Vibration 15 0.810 1.357 0.791 + Vibration 16 0.825 1.322 0.745 + Vibration 17 0.828 1.314 0.735 + Vibration 18 0.864 1.230 0.636 + Vibration 19 0.880 1.195 0.599 + Vibration 20 0.954 1.040 0.456 + Vibration 21 0.955 1.037 0.454 + Q Log10(Q) Ln(Q) + Total Bot 0.241893D-46 -46.616377 -107.338176 + Total V=0 0.110498D+20 19.043355 43.848945 + Vib (Bot) 0.168033D-60 -60.774604 -139.938698 + Vib (Bot) 1 0.664098D+01 0.822232 1.893259 + Vib (Bot) 2 0.563306D+01 0.750745 1.728653 + Vib (Bot) 3 0.389738D+01 0.590772 1.360303 + Vib (Bot) 4 0.276468D+01 0.441646 1.016926 + Vib (Bot) 5 0.177749D+01 0.249806 0.575200 + Vib (Bot) 6 0.167147D+01 0.223099 0.513705 + Vib (Bot) 7 0.118456D+01 0.073557 0.169371 + Vib (Bot) 8 0.794814D+00 -0.099735 -0.229648 + Vib (Bot) 9 0.750305D+00 -0.124762 -0.287276 + Vib (Bot) 10 0.647249D+00 -0.188929 -0.435025 + Vib (Bot) 11 0.551743D+00 -0.258263 -0.594672 + Vib (Bot) 12 0.463911D+00 -0.333565 -0.768063 + Vib (Bot) 13 0.457145D+00 -0.339946 -0.782756 + Vib (Bot) 14 0.383430D+00 -0.416314 -0.958598 + Vib (Bot) 15 0.379123D+00 -0.421220 -0.969895 + Vib (Bot) 16 0.361528D+00 -0.441858 -1.017415 + Vib (Bot) 17 0.357859D+00 -0.446288 -1.027616 + Vib (Bot) 18 0.320380D+00 -0.494335 -1.138248 + Vib (Bot) 19 0.306361D+00 -0.513766 -1.182990 + Vib (Bot) 20 0.251393D+00 -0.599646 -1.380737 + Vib (Bot) 21 0.250664D+00 -0.600909 -1.383644 + Vib (V=0) 0.767588D+05 4.885128 11.248424 + Vib (V=0) 1 0.715977D+01 0.854899 1.968478 + Vib (V=0) 2 0.615521D+01 0.789243 1.817299 + Vib (V=0) 3 0.442932D+01 0.646337 1.488245 + Vib (V=0) 4 0.330953D+01 0.519767 1.196807 + Vib (V=0) 5 0.234647D+01 0.370415 0.852912 + Vib (V=0) 6 0.224465D+01 0.351149 0.808552 + Vib (V=0) 7 0.178576D+01 0.251823 0.579844 + Vib (V=0) 8 0.143900D+01 0.158062 0.363951 + Vib (V=0) 9 0.140164D+01 0.146637 0.337644 + Vib (V=0) 10 0.131788D+01 0.119877 0.276026 + Vib (V=0) 11 0.124459D+01 0.095028 0.218810 + Vib (V=0) 12 0.118207D+01 0.072642 0.167263 + Vib (V=0) 13 0.117748D+01 0.070954 0.163378 + Vib (V=0) 14 0.113009D+01 0.053115 0.122301 + Vib (V=0) 15 0.112748D+01 0.052110 0.119987 + Vib (V=0) 16 0.111701D+01 0.048057 0.110656 + Vib (V=0) 17 0.111487D+01 0.047224 0.108736 + Vib (V=0) 18 0.109384D+01 0.038953 0.089692 + Vib (V=0) 19 0.108639D+01 0.035987 0.082863 + Vib (V=0) 20 0.105964D+01 0.025159 0.057931 + Vib (V=0) 21 0.105931D+01 0.025025 0.057622 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.737036D+08 7.867489 18.115562 + Rotational 0.195316D+07 6.290738 14.484959 + + xxx + IR Spectrum + + 33 333333 22 1 1 1111 1 1 11 11 + 55 222111 11 9 7 4443 3 2 11 00 99999 8 777665555444433 3 222111 + 00 000955 11 4 9 6309 4 9 77 97 92100 3 943769920765498 3 9547217533 + 44 664688 87 9 7 1622 4 1 98 73 84786 5 399637659182828 7 5960255371 + + X X X X X X X X X X X X X X X X XX XX X XX X X X + X X X X X X X + X X X X + X X X + X X + X X + X X + X X + X X + X + X + X + X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000007416 0.000003160 0.000002149 + 2 6 -0.000003106 -0.000003574 -0.000000636 + 3 6 0.000004657 0.000002978 0.000002450 + 4 6 -0.000009364 -0.000002876 -0.000002751 + 5 6 0.000003416 0.000001565 0.000002290 + 6 6 -0.000003122 -0.000000260 -0.000002725 + 7 6 -0.000001376 0.000000086 -0.000001281 + 8 6 0.000001985 -0.000000636 0.000002671 + 9 1 -0.000002132 0.000001408 -0.000000234 + 10 1 0.000002320 -0.000001226 -0.000000016 + 11 6 -0.000000732 0.000001969 -0.000000858 + 12 6 0.000000881 -0.000003545 0.000000612 + 13 1 -0.000000239 0.000000345 -0.000000324 + 14 6 0.000000441 0.000000152 0.000000399 + 15 6 -0.000000410 0.000001574 -0.000000254 + 16 1 0.000000085 -0.000000145 0.000000212 + 17 1 -0.000000165 -0.000000459 -0.000000019 + 18 1 -0.000000759 -0.000000185 -0.000000022 + 19 1 0.000000607 0.000000120 -0.000000051 + 20 1 -0.000000403 -0.000000450 -0.000001613 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000009364 RMS 0.000002324 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Tue Feb 24 18:29:18 2015, MaxMem= 655360000 cpu: 0.2 + (Enter /opt/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + Eigenvalues --- 0.00019 0.00027 0.00066 0.00091 0.00201 + Eigenvalues --- 0.00267 0.00372 0.00859 0.01096 0.01338 + Eigenvalues --- 0.01357 0.01525 0.01552 0.03209 0.03329 + Eigenvalues --- 0.03566 0.03707 0.04530 0.04681 0.04939 + Eigenvalues --- 0.05225 0.06977 0.07660 0.08379 0.09476 + Eigenvalues --- 0.09836 0.10401 0.11422 0.12469 0.13818 + Eigenvalues --- 0.14865 0.16042 0.16108 0.18161 0.18749 + Eigenvalues --- 0.19672 0.21776 0.29734 0.41425 0.43723 + Eigenvalues --- 0.55949 0.67294 0.71527 0.78079 0.82223 + Eigenvalues --- 0.83722 0.92366 0.93892 0.97554 0.99753 + Eigenvalues --- 1.54632 1.76891 2.38985 2.39364 + Angle between quadratic step and forces= 84.70 degrees. + Linear search not attempted -- first point. + TrRot= 0.000001 -0.000001 0.000005 0.000000 -0.000001 0.000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -0.83228 0.00001 0.00000 -0.00003 -0.00002 -0.83230 + Y1 -0.47228 0.00000 0.00000 0.00017 0.00017 -0.47211 + Z1 -1.01738 0.00000 0.00000 -0.00012 -0.00012 -1.01750 + X2 -3.00236 0.00000 0.00000 0.00004 0.00004 -3.00232 + Y2 -1.62223 0.00000 0.00000 0.00003 0.00003 -1.62220 + Z2 -0.59760 0.00000 0.00000 -0.00013 -0.00013 -0.59773 + X3 3.00233 0.00000 0.00000 0.00000 0.00000 3.00232 + Y3 1.62211 0.00000 0.00000 0.00009 0.00009 1.62219 + Z3 0.59785 0.00000 0.00000 -0.00011 -0.00011 0.59774 + X4 0.83234 -0.00001 0.00000 -0.00003 -0.00003 0.83231 + Y4 0.47199 0.00000 0.00000 0.00012 0.00012 0.47210 + Z4 1.01763 0.00000 0.00000 -0.00012 -0.00012 1.01751 + X5 -5.14268 0.00000 0.00000 0.00008 0.00008 -5.14260 + Y5 -2.83308 0.00000 0.00000 -0.00003 -0.00003 -2.83311 + Z5 -0.00684 0.00000 0.00000 -0.00014 -0.00014 -0.00698 + X6 5.14259 0.00000 0.00000 0.00001 0.00001 5.14261 + Y6 2.83310 0.00000 0.00000 0.00000 0.00000 2.83311 + Z6 0.00720 0.00000 0.00000 -0.00021 -0.00021 0.00700 + X7 -7.56001 0.00000 0.00000 0.00006 0.00006 -7.55995 + Y7 -1.70511 0.00000 0.00000 -0.00008 -0.00008 -1.70519 + Z7 0.29392 0.00000 0.00000 -0.00006 -0.00006 0.29386 + X8 7.55994 0.00000 0.00000 0.00001 0.00001 7.55996 + Y8 1.70526 0.00000 0.00000 -0.00007 -0.00007 1.70519 + Z8 -0.29382 0.00000 0.00000 -0.00003 -0.00002 -0.29384 + X9 -0.18796 0.00000 0.00000 -0.00015 -0.00015 -0.18811 + Y9 -0.16620 0.00000 0.00000 0.00037 0.00037 -0.16583 + Z9 -2.94343 0.00000 0.00000 -0.00013 -0.00013 -2.94356 + X10 0.18810 0.00000 0.00000 0.00001 0.00001 0.18811 + Y10 0.16575 0.00000 0.00000 0.00008 0.00008 0.16583 + Z10 2.94368 0.00000 0.00000 -0.00012 -0.00011 2.94357 + X11 8.02535 0.00000 0.00000 -0.00005 -0.00005 8.02531 + Y11 -0.88836 0.00000 0.00000 -0.00007 -0.00007 -0.88843 + Z11 -0.07667 0.00000 0.00000 0.00017 0.00018 -0.07649 + X12 8.47343 0.00000 0.00000 -0.00009 -0.00008 8.47335 + Y12 -3.14550 0.00000 0.00000 -0.00006 -0.00006 -3.14556 + Z12 0.11152 0.00000 0.00000 0.00036 0.00038 0.11190 + X13 8.83632 0.00000 0.00000 -0.00014 -0.00014 8.83618 + Y13 -5.11980 0.00000 0.00000 -0.00006 -0.00006 -5.11986 + Z13 0.27212 0.00000 0.00000 0.00047 0.00048 0.27260 + X14 -8.02533 0.00000 0.00000 0.00003 0.00003 -8.02530 + Y14 0.88849 0.00000 0.00000 -0.00006 -0.00006 0.88843 + Z14 0.07636 0.00000 0.00000 0.00015 0.00015 0.07651 + X15 -8.47333 0.00000 0.00000 -0.00001 -0.00001 -8.47334 + Y15 3.14561 0.00000 0.00000 -0.00005 -0.00006 3.14556 + Z15 -0.11220 0.00000 0.00000 0.00032 0.00032 -0.11188 + X16 -8.83614 0.00000 0.00000 -0.00004 -0.00004 -8.83618 + Y16 5.11990 0.00000 0.00000 -0.00004 -0.00005 5.11986 + Z16 -0.27309 0.00000 0.00000 0.00051 0.00051 -0.27258 + X17 -5.05810 0.00000 0.00000 0.00010 0.00010 -5.05800 + Y17 -4.87913 0.00000 0.00000 -0.00005 -0.00005 -4.87917 + Z17 0.22358 0.00000 0.00000 -0.00028 -0.00028 0.22330 + X18 -9.14395 0.00000 0.00000 0.00007 0.00007 -9.14388 + Y18 -2.94029 0.00000 0.00000 -0.00012 -0.00012 -2.94041 + Z18 0.71876 0.00000 0.00000 -0.00013 -0.00013 0.71863 + X19 9.14383 0.00000 0.00000 0.00005 0.00005 9.14388 + Y19 2.94055 0.00000 0.00000 -0.00014 -0.00014 2.94041 + Z19 -0.71853 0.00000 0.00000 -0.00010 -0.00009 -0.71862 + X20 5.05794 0.00000 0.00000 0.00006 0.00006 5.05800 + 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BRONOWSKI + Job cpu time: 0 days 3 hours 32 minutes 18.3 seconds. + File lengths (MBytes): RWF= 9465 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Tue Feb 24 18:29:19 2015.