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 0.467929D+00 9 -0.686682D-02 -0.976678D-03 -0.847083D-03 0.120054D+00 10 -0.213369D-04 -0.293930D+00 0.121694D+00 0.215627D-03 0.310398D+00 11 -0.358430D-04 0.121476D+00 -0.992307D-01 -0.451098D-04 -0.124827D+00 12 0.115407D-02 -0.195891D-04 -0.402617D-03 -0.291995D-01 -0.174893D-03 13 0.418357D-03 -0.883847D-01 -0.519031D-01 -0.411967D-03 0.151224D-02 14 -0.852402D-03 0.518157D-01 -0.165887D+00 0.964755D-03 -0.515719D-02 15 0.457794D-02 0.444417D-03 0.101860D-02 -0.449860D-01 -0.248918D-04 16 -0.310645D-04 0.150215D-02 0.515075D-02 0.210709D-04 0.137428D-02 17 0.590264D-04 -0.267975D-01 -0.181708D-01 -0.268376D-04 -0.180056D-03 18 0.886086D-02 0.987796D-04 0.165918D-03 -0.347878D-02 -0.152165D-04 19 0.411003D-03 0.181287D-01 0.877029D-01 0.168431D-03 0.181197D-02 20 0.693682D-03 0.181391D-01 -0.639562D-01 -0.660393D-03 -0.790866D-03 21 -0.637633D-01 -0.610288D-03 -0.150391D-02 0.136731D-01 0.447302D-04 22 0.161335D-03 -0.329914D+00 -0.104661D+00 0.282011D-03 -0.165705D-01 23 -0.663317D-03 -0.106068D+00 -0.138963D+00 0.672596D-03 0.116883D-01 24 0.136735D-01 0.115963D-02 0.154054D-02 -0.637984D-01 -0.621335D-04 25 0.578128D-03 0.460694D-03 -0.777522D-03 -0.208906D-04 -0.322187D-04 26 -0.229074D-03 -0.172725D-02 -0.824641D-03 -0.387979D-04 0.434318D-04 27 -0.292112D-01 0.130712D-03 0.350795D-03 0.114962D-02 -0.557367D-05 28 0.275820D-04 -0.445820D-02 0.246671D-02 -0.434776D-04 -0.558663D-03 29 -0.352502D-04 0.340979D-02 0.104243D-02 0.525155D-04 0.770468D-03 30 -0.348338D-02 -0.152027D-03 -0.200384D-03 0.886741D-02 0.517966D-05 11 12 13 14 15 11 0.113607D+00 12 0.105331D-03 0.238442D-01 13 0.267884D-01 -0.108665D-03 0.770394D+00 14 -0.181800D-01 0.182709D-03 0.322142D-01 0.467893D+00 15 -0.405667D-04 -0.348067D-02 0.902445D-03 -0.949005D-03 0.120073D+00 16 0.180047D-03 0.155142D-04 -0.294081D+00 -0.121602D+00 -0.110445D-03 17 0.205877D-02 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0.310542D+00 17 0.124735D+00 0.113480D+00 18 0.601042D-04 0.377224D-04 0.238407D-01 19 -0.165579D-01 0.176453D-01 -0.134314D-03 0.721897D+00 20 -0.116801D-01 0.520551D-02 0.172970D-03 0.175559D-03 0.391142D+00 21 0.664170D-04 -0.921096D-04 -0.468858D-02 -0.837992D-04 -0.123466D-02 22 0.181224D-02 0.111166D-03 0.119388D-03 -0.688456D-01 -0.705050D-05 23 0.784917D-03 -0.430155D-02 -0.172128D-03 0.390998D-04 0.130864D-01 24 -0.420781D-04 0.606017D-04 0.107905D-01 0.141732D-04 0.113589D-02 25 -0.558869D-03 0.770788D-03 0.197268D-05 -0.165683D-01 0.116879D-01 26 -0.770124D-03 0.453308D-03 0.102793D-04 -0.176451D-01 0.519780D-02 27 -0.928851D-05 0.143723D-04 -0.135338D-02 0.125392D-03 0.200980D-03 28 -0.322467D-04 -0.434070D-04 0.465608D-05 0.181184D-02 0.787742D-03 29 -0.434222D-04 0.174024D-03 -0.120668D-04 0.114622D-03 -0.430317D-02 30 0.308406D-05 -0.147742D-04 -0.215634D-02 0.115838D-03 -0.172790D-03 21 22 23 24 25 21 0.985316D-01 22 0.418688D-04 0.722266D+00 23 0.113546D-02 -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? 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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.