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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File lengths (MBytes): RWF= 1478 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 17 09:17:11 2015.