Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, 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, T. Keith, 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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2017 ****************************************** %chk=H:\Transition part 1\ButadieneOpt.chk Default route: MaxDisk=10GB ------------------------------------------------- # opt freq pm6 geom=connectivity gfprint pop=full ------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -1.18122 -0.59083 C 0. -0.73359 0.69269 H 0. -1.32329 1.60826 C 0. 0.73359 0.69269 H 0. 1.32329 1.60826 C 0. 1.18122 -0.59083 H 0. 0.47391 -1.39983 H 0. 2.22725 -0.7994 H 0. -0.47391 -1.39983 H 0. -2.22725 -0.7994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3593 estimate D2E/DX2 ! ! R2 R(1,9) 1.0746 estimate D2E/DX2 ! ! R3 R(1,10) 1.0666 estimate D2E/DX2 ! ! R4 R(2,3) 1.089 estimate D2E/DX2 ! ! R5 R(2,4) 1.4672 estimate D2E/DX2 ! ! R6 R(4,5) 1.089 estimate D2E/DX2 ! ! R7 R(4,6) 1.3593 estimate D2E/DX2 ! ! R8 R(6,7) 1.0746 estimate D2E/DX2 ! ! R9 R(6,8) 1.0666 estimate D2E/DX2 ! ! A1 A(2,1,9) 119.6108 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.5024 estimate D2E/DX2 ! ! A3 A(9,1,10) 119.8867 estimate D2E/DX2 ! ! A4 A(1,2,3) 127.9886 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.2262 estimate D2E/DX2 ! ! A6 A(3,2,4) 122.7851 estimate D2E/DX2 ! ! A7 A(2,4,5) 122.7851 estimate D2E/DX2 ! ! A8 A(2,4,6) 109.2262 estimate D2E/DX2 ! ! A9 A(5,4,6) 127.9886 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.6108 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.5024 estimate D2E/DX2 ! ! A12 A(7,6,8) 119.8867 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,4,6) 0.0 estimate D2E/DX2 ! ! D7 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D8 D(3,2,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(2,4,6,7) 0.0 estimate D2E/DX2 ! ! D10 D(2,4,6,8) 180.0 estimate D2E/DX2 ! ! D11 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D12 D(5,4,6,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.181216 -0.590832 2 6 0 0.000000 -0.733586 0.692694 3 1 0 0.000000 -1.323293 1.608262 4 6 0 0.000000 0.733586 0.692694 5 1 0 0.000000 1.323293 1.608262 6 6 0 0.000000 1.181216 -0.590832 7 1 0 0.000000 0.473913 -1.399834 8 1 0 0.000000 2.227245 -0.799397 9 1 0 0.000000 -0.473913 -1.399834 10 1 0 0.000000 -2.227245 -0.799397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359343 0.000000 3 H 2.203679 1.089045 0.000000 4 C 2.305191 1.467171 2.251447 0.000000 5 H 3.332954 2.251447 2.646586 1.089045 0.000000 6 C 2.362432 2.305191 3.332954 1.359343 2.203679 7 H 1.842264 2.415932 3.504082 2.108579 3.125715 8 H 3.414836 3.315547 4.289889 2.111245 2.571761 9 H 1.074599 2.108579 3.125715 2.415932 3.504082 10 H 1.066619 2.111245 2.571761 3.315547 4.289889 6 7 8 9 10 6 C 0.000000 7 H 1.074599 0.000000 8 H 1.066619 1.853294 0.000000 9 H 1.842264 0.947825 2.767088 0.000000 10 H 3.414836 2.767088 4.454490 1.853294 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.181216 -0.592179 2 6 0 0.000000 0.733586 0.691347 3 1 0 0.000000 1.323293 1.606915 4 6 0 0.000000 -0.733586 0.691347 5 1 0 0.000000 -1.323293 1.606915 6 6 0 0.000000 -1.181216 -0.592179 7 1 0 0.000000 -0.473913 -1.401181 8 1 0 0.000000 -2.227245 -0.800744 9 1 0 0.000000 0.473913 -1.401181 10 1 0 0.000000 2.227245 -0.800744 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6703605 8.3695235 5.5720296 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 2.232174800474 -1.119056129126 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.000000000000 1.386275727851 1.306457081127 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 0.000000000000 2.500661080106 3.036629951647 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 0.000000000000 -1.386275727851 1.306457081127 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 0.000000000000 -2.500661080106 3.036629951647 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 0.000000000000 -2.232174800474 -1.119056129126 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 0.000000000000 -0.895565006027 -2.647848746926 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.000000000000 -4.208883439887 -1.513186916724 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.000000000000 0.895565006027 -2.647848746926 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.000000000000 4.208883439887 -1.513186916724 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 72.9728396922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=2 I1= 1 I= 10 J= 4 Cut=1.00D-07 Err=1.90D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.128965310607 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.09966 -0.89386 -0.84129 -0.65604 -0.64486 Alpha occ. eigenvalues -- -0.57857 -0.49448 -0.45391 -0.43701 -0.40960 Alpha occ. eigenvalues -- -0.34330 Alpha virt. eigenvalues -- 0.00867 0.06749 0.15951 0.17051 0.20426 Alpha virt. eigenvalues -- 0.20935 0.22050 0.22620 0.23587 0.23781 Alpha virt. eigenvalues -- 0.27598 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -1.09966 -0.89386 -0.84129 -0.65604 -0.64486 1 1 C 1S 0.40995 0.45573 -0.24541 -0.28041 0.17737 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY -0.13273 0.06224 0.00727 -0.11997 0.40900 4 1PZ 0.07481 0.13411 0.24411 0.26547 0.13066 5 2 C 1S 0.42195 0.34464 0.40148 0.30840 0.00662 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY -0.08882 0.21300 -0.13416 0.17415 0.34483 8 1PZ -0.14785 -0.11925 0.19451 0.17926 0.02474 9 3 H 1S 0.11671 0.16692 0.23614 0.30592 0.13666 10 4 C 1S 0.42195 -0.34464 0.40148 -0.30840 0.00662 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.08882 0.21300 0.13416 0.17415 -0.34483 13 1PZ -0.14785 0.11925 0.19451 -0.17926 0.02474 14 5 H 1S 0.11671 -0.16692 0.23614 -0.30592 0.13666 15 6 C 1S 0.40995 -0.45573 -0.24541 0.28041 0.17737 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.13273 0.06224 -0.00727 -0.11997 -0.40900 18 1PZ 0.07481 -0.13411 0.24411 -0.26547 0.13066 19 7 H 1S 0.26774 -0.10091 -0.29814 0.15012 -0.19942 20 8 H 1S 0.12501 -0.23248 -0.13587 0.25061 0.32585 21 9 H 1S 0.26774 0.10091 -0.29814 -0.15012 -0.19942 22 10 H 1S 0.12501 0.23248 -0.13587 -0.25061 0.32585 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (B2)--O Eigenvalues -- -0.57857 -0.49448 -0.45391 -0.43701 -0.40960 1 1 C 1S -0.02464 -0.07755 -0.02338 0.00000 -0.13496 2 1PX 0.00000 0.00000 0.00000 0.43932 0.00000 3 1PY 0.05586 0.34156 -0.28249 0.00000 0.40368 4 1PZ -0.37018 -0.27202 0.13176 0.00000 0.36749 5 2 C 1S 0.02020 -0.03050 -0.03566 0.00000 -0.05496 6 1PX 0.00000 0.00000 0.00000 0.55408 0.00000 7 1PY 0.00400 0.04291 0.52606 0.00000 0.01374 8 1PZ 0.46602 0.40953 -0.00784 0.00000 -0.15062 9 3 H 1S 0.28245 0.26329 0.20998 0.00000 -0.15340 10 4 C 1S 0.02020 0.03050 -0.03566 0.00000 0.05496 11 1PX 0.00000 0.00000 0.00000 0.55408 0.00000 12 1PY -0.00400 0.04291 -0.52606 0.00000 0.01374 13 1PZ 0.46602 -0.40953 -0.00784 0.00000 0.15062 14 5 H 1S 0.28245 -0.26329 0.20998 0.00000 0.15340 15 6 C 1S -0.02464 0.07755 -0.02338 0.00000 0.13496 16 1PX 0.00000 0.00000 0.00000 0.43932 0.00000 17 1PY -0.05586 0.34156 0.28249 0.00000 0.40368 18 1PZ -0.37018 0.27202 0.13176 0.00000 -0.36749 19 7 H 1S 0.23623 0.01632 0.11465 0.00000 0.31708 20 8 H 1S 0.07782 -0.25150 -0.25882 0.00000 -0.18389 21 9 H 1S 0.23623 -0.01632 0.11465 0.00000 -0.31708 22 10 H 1S 0.07782 0.25150 -0.25882 0.00000 0.18389 11 12 13 14 15 (A2)--O (B1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- -0.34330 0.00867 0.06749 0.15951 0.17051 1 1 C 1S 0.00000 0.00000 0.00000 -0.04346 -0.16331 2 1PX 0.56915 0.55408 -0.41961 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.11036 0.19963 4 1PZ 0.00000 0.00000 0.00000 -0.13723 0.38937 5 2 C 1S 0.00000 0.00000 0.00000 -0.22297 0.02508 6 1PX 0.41961 -0.43932 0.56915 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.60250 0.01671 8 1PZ 0.00000 0.00000 0.00000 -0.15097 0.20730 9 3 H 1S 0.00000 0.00000 0.00000 -0.02207 -0.24346 10 4 C 1S 0.00000 0.00000 0.00000 0.22297 0.02508 11 1PX -0.41961 -0.43932 -0.56915 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.60250 -0.01671 13 1PZ 0.00000 0.00000 0.00000 0.15097 0.20730 14 5 H 1S 0.00000 0.00000 0.00000 0.02207 -0.24346 15 6 C 1S 0.00000 0.00000 0.00000 0.04346 -0.16331 16 1PX -0.56915 0.55408 0.41961 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.11036 -0.19963 18 1PZ 0.00000 0.00000 0.00000 0.13723 0.38937 19 7 H 1S 0.00000 0.00000 0.00000 -0.04884 0.42265 20 8 H 1S 0.00000 0.00000 0.00000 0.16944 0.00902 21 9 H 1S 0.00000 0.00000 0.00000 0.04884 0.42265 22 10 H 1S 0.00000 0.00000 0.00000 -0.16944 0.00902 16 17 18 19 20 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.20426 0.20935 0.22050 0.22620 0.23587 1 1 C 1S 0.28330 -0.16414 -0.20530 0.16338 -0.30003 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY -0.31011 0.11024 -0.03082 -0.04726 -0.30848 4 1PZ 0.27079 -0.24517 0.17934 0.29981 -0.07905 5 2 C 1S -0.25543 0.46692 -0.25269 -0.11395 0.17125 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY -0.11963 0.06804 -0.19418 0.13321 0.16172 8 1PZ 0.35176 0.02462 -0.23609 0.47493 -0.00330 9 3 H 1S -0.02277 -0.41996 0.44121 -0.31679 -0.18334 10 4 C 1S -0.25543 -0.46692 -0.25269 0.11395 0.17125 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.11963 0.06804 0.19418 0.13321 -0.16172 13 1PZ 0.35176 -0.02462 -0.23609 -0.47493 -0.00330 14 5 H 1S -0.02277 0.41996 0.44121 0.31679 -0.18334 15 6 C 1S 0.28330 0.16414 -0.20530 -0.16338 -0.30003 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.31011 0.11024 0.03082 -0.04726 0.30848 18 1PZ 0.27079 0.24517 0.17934 -0.29981 -0.07905 19 7 H 1S -0.16231 -0.02850 0.15796 -0.15388 -0.02792 20 8 H 1S 0.14174 0.01906 0.21870 0.02943 0.46764 21 9 H 1S -0.16231 0.02850 0.15796 0.15388 -0.02792 22 10 H 1S 0.14174 -0.01906 0.21870 -0.02943 0.46764 21 22 (B2)--V (B2)--V Eigenvalues -- 0.23781 0.27598 1 1 C 1S 0.22682 0.28720 2 1PX 0.00000 0.00000 3 1PY 0.39511 -0.13942 4 1PZ -0.00297 -0.18347 5 2 C 1S 0.03648 -0.01069 6 1PX 0.00000 0.00000 7 1PY -0.18526 0.05069 8 1PZ 0.00729 0.11933 9 3 H 1S 0.05511 -0.07383 10 4 C 1S -0.03648 0.01069 11 1PX 0.00000 0.00000 12 1PY -0.18526 0.05069 13 1PZ -0.00729 -0.11933 14 5 H 1S -0.05511 0.07383 15 6 C 1S -0.22682 -0.28720 16 1PX 0.00000 0.00000 17 1PY 0.39511 -0.13942 18 1PZ 0.00297 0.18347 19 7 H 1S -0.06922 0.57863 20 8 H 1S 0.49890 0.08504 21 9 H 1S 0.06922 -0.57863 22 10 H 1S -0.49890 -0.08504 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.14290 2 1PX 0.00000 1.03386 3 1PY 0.00523 0.00000 1.13152 4 1PZ -0.08370 0.00000 0.03865 1.06830 5 2 C 1S 0.31265 0.00000 -0.17466 0.46890 1.11757 6 1PX 0.00000 0.96447 0.00000 0.00000 0.00000 7 1PY 0.17666 0.00000 0.03207 0.28334 0.03463 8 1PZ -0.46260 0.00000 0.21911 -0.53809 0.07107 9 3 H 1S -0.01433 0.00000 0.00055 -0.03411 0.59089 10 4 C 1S -0.00881 0.00000 0.01795 0.00414 0.24623 11 1PX 0.00000 0.00919 0.00000 0.00000 0.00000 12 1PY -0.00444 0.00000 0.01820 -0.01064 0.46558 13 1PZ 0.00157 0.00000 0.01852 0.00253 0.03117 14 5 H 1S 0.02339 0.00000 -0.00622 0.06347 -0.01820 15 6 C 1S -0.09928 0.00000 0.08108 0.08360 -0.00881 16 1PX 0.00000 -0.26186 0.00000 0.00000 0.00000 17 1PY -0.08108 0.00000 0.06003 0.08910 -0.01795 18 1PZ 0.08360 0.00000 -0.08910 -0.12171 0.00414 19 7 H 1S 0.01383 0.00000 -0.05835 -0.02550 -0.02754 20 8 H 1S 0.02924 0.00000 -0.02304 -0.01592 0.05220 21 9 H 1S 0.54240 0.00000 -0.49547 -0.57910 -0.00191 22 10 H 1S 0.55685 0.00000 0.79565 -0.16068 -0.00758 6 7 8 9 10 6 1PX 0.96614 7 1PY 0.00000 0.99856 8 1PZ 0.00000 0.02925 1.02860 9 3 H 1S 0.00000 0.42937 0.65581 0.85246 10 4 C 1S 0.00000 -0.46558 0.03117 -0.01820 1.11757 11 1PX 0.26186 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 -0.68765 0.05603 -0.03730 -0.03463 13 1PZ 0.00000 -0.05603 0.08157 -0.00766 0.07107 14 5 H 1S 0.00000 0.03730 -0.00766 -0.00474 0.59089 15 6 C 1S 0.00000 0.00444 0.00157 0.02339 0.31265 16 1PX 0.00919 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.01820 -0.01852 0.00622 0.17466 18 1PZ 0.00000 0.01064 0.00253 0.06347 0.46890 19 7 H 1S 0.00000 0.03683 0.00910 0.01826 -0.00191 20 8 H 1S 0.00000 -0.07110 -0.00241 -0.01096 -0.00758 21 9 H 1S 0.00000 -0.00200 0.01762 0.07930 -0.02754 22 10 H 1S 0.00000 0.00567 0.00820 -0.01037 0.05220 11 12 13 14 15 11 1PX 0.96614 12 1PY 0.00000 0.99856 13 1PZ 0.00000 -0.02925 1.02860 14 5 H 1S 0.00000 -0.42937 0.65581 0.85246 15 6 C 1S 0.00000 -0.17666 -0.46260 -0.01433 1.14290 16 1PX 0.96447 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.03207 -0.21911 -0.00055 -0.00523 18 1PZ 0.00000 -0.28334 -0.53809 -0.03411 -0.08370 19 7 H 1S 0.00000 0.00200 0.01762 0.07930 0.54240 20 8 H 1S 0.00000 -0.00567 0.00820 -0.01037 0.55685 21 9 H 1S 0.00000 -0.03683 0.00910 0.01826 0.01383 22 10 H 1S 0.00000 0.07110 -0.00241 -0.01096 0.02924 16 17 18 19 20 16 1PX 1.03386 17 1PY 0.00000 1.13152 18 1PZ 0.00000 -0.03865 1.06830 19 7 H 1S 0.00000 0.49547 -0.57910 0.80563 20 8 H 1S 0.00000 -0.79565 -0.16068 -0.00724 0.85447 21 9 H 1S 0.00000 0.05835 -0.02550 0.27154 -0.00192 22 10 H 1S 0.00000 0.02304 -0.01592 -0.00192 -0.00123 21 22 21 9 H 1S 0.80563 22 10 H 1S -0.00724 0.85447 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.14290 2 1PX 0.00000 1.03386 3 1PY 0.00000 0.00000 1.13152 4 1PZ 0.00000 0.00000 0.00000 1.06830 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11757 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96614 7 1PY 0.00000 0.99856 8 1PZ 0.00000 0.00000 1.02860 9 3 H 1S 0.00000 0.00000 0.00000 0.85246 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.11757 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 0.96614 12 1PY 0.00000 0.99856 13 1PZ 0.00000 0.00000 1.02860 14 5 H 1S 0.00000 0.00000 0.00000 0.85246 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.14290 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.03386 17 1PY 0.00000 1.13152 18 1PZ 0.00000 0.00000 1.06830 19 7 H 1S 0.00000 0.00000 0.00000 0.80563 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85447 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.80563 22 10 H 1S 0.00000 0.85447 Gross orbital populations: 1 1 1 C 1S 1.14290 2 1PX 1.03386 3 1PY 1.13152 4 1PZ 1.06830 5 2 C 1S 1.11757 6 1PX 0.96614 7 1PY 0.99856 8 1PZ 1.02860 9 3 H 1S 0.85246 10 4 C 1S 1.11757 11 1PX 0.96614 12 1PY 0.99856 13 1PZ 1.02860 14 5 H 1S 0.85246 15 6 C 1S 1.14290 16 1PX 1.03386 17 1PY 1.13152 18 1PZ 1.06830 19 7 H 1S 0.80563 20 8 H 1S 0.85447 21 9 H 1S 0.80563 22 10 H 1S 0.85447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.376572 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.110872 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.110872 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852463 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.376572 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.805628 0.000000 0.000000 0.000000 8 H 0.000000 0.854465 0.000000 0.000000 9 H 0.000000 0.000000 0.805628 0.000000 10 H 0.000000 0.000000 0.000000 0.854465 Mulliken charges: 1 1 C -0.376572 2 C -0.110872 3 H 0.147537 4 C -0.110872 5 H 0.147537 6 C -0.376572 7 H 0.194372 8 H 0.145535 9 H 0.194372 10 H 0.145535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036666 2 C 0.036666 4 C 0.036666 6 C -0.036666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0443 Tot= 0.0443 N-N= 7.297283969221D+01 E-N=-1.188058096601D+02 KE=-1.317677113334D+01 Symmetry A1 KE=-6.957709935449D+00 Symmetry A2 KE=-6.538762174199D-01 Symmetry B1 KE=-8.136672281675D-01 Symmetry B2 KE=-4.751517752299D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -1.099658 -1.083293 2 (B2)--O -0.893860 -0.875761 3 (A1)--O -0.841291 -0.833908 4 (B2)--O -0.656036 -0.656375 5 (A1)--O -0.644862 -0.614442 6 (A1)--O -0.578566 -0.527751 7 (B2)--O -0.494484 -0.448945 8 (A1)--O -0.453907 -0.419461 9 (B1)--O -0.437012 -0.406834 10 (B2)--O -0.409602 -0.394678 11 (A2)--O -0.343304 -0.326938 12 (B1)--V 0.008667 -0.252314 13 (A2)--V 0.067487 -0.209594 14 (B2)--V 0.159506 -0.150047 15 (A1)--V 0.170512 -0.216339 16 (A1)--V 0.204262 -0.149541 17 (B2)--V 0.209346 -0.214855 18 (A1)--V 0.220500 -0.206664 19 (B2)--V 0.226203 -0.138746 20 (A1)--V 0.235868 -0.201808 21 (B2)--V 0.237806 -0.187353 22 (B2)--V 0.275983 -0.188244 Total kinetic energy from orbitals=-1.317677113334D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.078962072 0.062929486 2 6 0.000000000 -0.007825291 -0.016530726 3 1 0.000000000 0.003223719 -0.006581175 4 6 0.000000000 0.007825291 -0.016530726 5 1 0.000000000 -0.003223719 -0.006581175 6 6 0.000000000 0.078962072 0.062929486 7 1 0.000000000 0.092852008 -0.032920352 8 1 0.000000000 0.005173379 -0.006897233 9 1 0.000000000 -0.092852008 -0.032920352 10 1 0.000000000 -0.005173379 -0.006897233 ------------------------------------------------------------------- Cartesian Forces: Max 0.092852008 RMS 0.036844641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.414877244 RMS 0.134642420 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01200 0.01959 0.01959 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34923 0.34923 0.36081 0.36655 0.36655 Eigenvalues --- 0.37661 0.37661 0.53081 0.53081 RFO step: Lambda=-6.69672650D-01 EMin= 1.20021164D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.25301318 RMS(Int)= 0.01455911 Iteration 2 RMS(Cart)= 0.02532433 RMS(Int)= 0.00014511 Iteration 3 RMS(Cart)= 0.00036451 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.27D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56879 0.03646 0.00000 0.01051 0.01051 2.57930 R2 2.03070 -0.03633 0.00000 -0.01214 -0.01214 2.01856 R3 2.01562 0.00642 0.00000 0.00212 0.00212 2.01774 R4 2.05800 -0.00728 0.00000 -0.00247 -0.00247 2.05552 R5 2.77255 0.18159 0.00000 0.06100 0.06100 2.83356 R6 2.05800 -0.00728 0.00000 -0.00247 -0.00247 2.05552 R7 2.56879 0.03646 0.00000 0.01051 0.01051 2.57930 R8 2.03070 -0.03633 0.00000 -0.01214 -0.01214 2.01856 R9 2.01562 0.00642 0.00000 0.00212 0.00212 2.01774 A1 2.08760 0.12010 0.00000 0.05011 0.05011 2.13772 A2 2.10316 -0.05425 0.00000 -0.02264 -0.02264 2.08053 A3 2.09242 -0.06585 0.00000 -0.02748 -0.02748 2.06494 A4 2.23382 -0.20832 0.00000 -0.08108 -0.08108 2.15274 A5 1.90636 0.41488 0.00000 0.16143 0.16143 2.06779 A6 2.14300 -0.20656 0.00000 -0.08035 -0.08035 2.06265 A7 2.14300 -0.20656 0.00000 -0.08035 -0.08035 2.06265 A8 1.90636 0.41488 0.00000 0.16143 0.16143 2.06779 A9 2.23382 -0.20832 0.00000 -0.08108 -0.08108 2.15274 A10 2.08760 0.12010 0.00000 0.05011 0.05011 2.13772 A11 2.10316 -0.05425 0.00000 -0.02264 -0.02264 2.08053 A12 2.09242 -0.06585 0.00000 -0.02748 -0.02748 2.06494 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.414877 0.000450 NO RMS Force 0.134642 0.000300 NO Maximum Displacement 0.771076 0.001800 NO RMS Displacement 0.270520 0.001200 NO Predicted change in Energy=-2.218374D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.400496 -0.579999 2 6 0 0.000000 -0.749726 0.619780 3 1 0 0.000000 -1.263426 1.578573 4 6 0 0.000000 0.749726 0.619780 5 1 0 0.000000 1.263426 1.578573 6 6 0 0.000000 1.400496 -0.579999 7 1 0 0.000000 0.881948 -1.513866 8 1 0 0.000000 2.468153 -0.593595 9 1 0 0.000000 -0.881948 -1.513866 10 1 0 0.000000 -2.468153 -0.593595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364906 0.000000 3 H 2.162919 1.087737 0.000000 4 C 2.462301 1.499453 2.229813 0.000000 5 H 3.428689 2.229813 2.526851 1.087737 0.000000 6 C 2.800992 2.462301 3.428689 1.364906 2.162919 7 H 2.466102 2.686039 3.763749 2.137738 3.115879 8 H 3.868673 3.439044 4.317753 2.103632 2.483884 9 H 1.068176 2.137738 3.115879 2.686039 3.763749 10 H 1.067744 2.103632 2.483884 3.439044 4.317753 6 7 8 9 10 6 C 0.000000 7 H 1.068176 0.000000 8 H 1.067744 1.833833 0.000000 9 H 2.466102 1.763896 3.474202 0.000000 10 H 3.868673 3.474202 4.936306 1.833833 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.400496 -0.560652 2 6 0 0.000000 0.749726 0.639127 3 1 0 0.000000 1.263426 1.597920 4 6 0 0.000000 -0.749726 0.639127 5 1 0 0.000000 -1.263426 1.597920 6 6 0 0.000000 -1.400496 -0.560652 7 1 0 0.000000 -0.881948 -1.494519 8 1 0 0.000000 -2.468153 -0.574248 9 1 0 0.000000 0.881948 -1.494519 10 1 0 0.000000 2.468153 -0.574248 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2811373 6.5102917 4.8006727 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0338319408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\Transition part 1\ButadieneOpt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=9.60D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.545299108585E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.007065815 0.045939288 2 6 0.000000000 0.011521161 -0.030442128 3 1 0.000000000 0.002285251 -0.002663234 4 6 0.000000000 -0.011521161 -0.030442128 5 1 0.000000000 -0.002285251 -0.002663234 6 6 0.000000000 -0.007065815 0.045939288 7 1 0.000000000 0.001668524 -0.006732750 8 1 0.000000000 0.006013048 -0.006101175 9 1 0.000000000 -0.001668524 -0.006732750 10 1 0.000000000 -0.006013048 -0.006101175 ------------------------------------------------------------------- Cartesian Forces: Max 0.045939288 RMS 0.014952401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028806652 RMS 0.011430349 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.44D-02 DEPred=-2.22D-01 R= 3.36D-01 Trust test= 3.36D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01200 0.01952 0.01952 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16384 0.22000 0.34835 Eigenvalues --- 0.34923 0.34942 0.36621 0.36655 0.37654 Eigenvalues --- 0.37661 0.52538 0.53081 2.47613 RFO step: Lambda=-2.04121944D-02 EMin= 1.20021164D-02 Quartic linear search produced a step of 0.57002. Iteration 1 RMS(Cart)= 0.16235861 RMS(Int)= 0.00819231 Iteration 2 RMS(Cart)= 0.01053650 RMS(Int)= 0.00002277 Iteration 3 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.46D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57930 -0.02881 0.00599 -0.09579 -0.08979 2.48951 R2 2.01856 0.00508 -0.00692 0.03468 0.02776 2.04632 R3 2.01774 0.00609 0.00121 0.02158 0.02279 2.04053 R4 2.05552 -0.00343 -0.00141 -0.01174 -0.01314 2.04238 R5 2.83356 -0.01319 0.03477 -0.12468 -0.08991 2.74365 R6 2.05552 -0.00343 -0.00141 -0.01174 -0.01314 2.04238 R7 2.57930 -0.02881 0.00599 -0.09579 -0.08979 2.48951 R8 2.01856 0.00508 -0.00692 0.03468 0.02776 2.04632 R9 2.01774 0.00609 0.00121 0.02158 0.02279 2.04053 A1 2.13772 0.00231 0.02857 -0.00951 0.01905 2.15677 A2 2.08053 0.00492 -0.01290 0.05620 0.04329 2.12382 A3 2.06494 -0.00723 -0.01566 -0.04668 -0.06234 2.00260 A4 2.15274 -0.01265 -0.04622 -0.01144 -0.05766 2.09508 A5 2.06779 0.02685 0.09202 0.03684 0.12886 2.19665 A6 2.06265 -0.01420 -0.04580 -0.02540 -0.07120 1.99145 A7 2.06265 -0.01420 -0.04580 -0.02540 -0.07120 1.99145 A8 2.06779 0.02685 0.09202 0.03684 0.12886 2.19665 A9 2.15274 -0.01265 -0.04622 -0.01144 -0.05766 2.09508 A10 2.13772 0.00231 0.02857 -0.00951 0.01905 2.15677 A11 2.08053 0.00492 -0.01290 0.05620 0.04329 2.12382 A12 2.06494 -0.00723 -0.01566 -0.04668 -0.06234 2.00260 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.028807 0.000450 NO RMS Force 0.011430 0.000300 NO Maximum Displacement 0.444634 0.001800 NO RMS Displacement 0.160557 0.001200 NO Predicted change in Energy=-2.649395D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.497655 -0.535157 2 6 0 0.000000 -0.725937 0.532535 3 1 0 0.000000 -1.167283 1.519096 4 6 0 0.000000 0.725937 0.532535 5 1 0 0.000000 1.167283 1.519096 6 6 0 0.000000 1.497655 -0.535157 7 1 0 0.000000 1.117238 -1.549004 8 1 0 0.000000 2.574597 -0.456578 9 1 0 0.000000 -1.117238 -1.549004 10 1 0 0.000000 -2.574597 -0.456578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317390 0.000000 3 H 2.080649 1.080781 0.000000 4 C 2.466644 1.451875 2.134850 0.000000 5 H 3.364796 2.134850 2.334566 1.080781 0.000000 6 C 2.995311 2.466644 3.364796 1.317390 2.080649 7 H 2.804559 2.780306 3.825215 2.117999 3.068507 8 H 4.073010 3.445558 4.231424 2.096637 2.425658 9 H 1.082867 2.117999 3.068507 2.780306 3.825215 10 H 1.079804 2.096637 2.425658 3.445558 4.231424 6 7 8 9 10 6 C 0.000000 7 H 1.082867 0.000000 8 H 1.079804 1.821342 0.000000 9 H 2.804559 2.234477 3.850070 0.000000 10 H 4.073010 3.850070 5.149193 1.821342 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.497655 -0.501676 2 6 0 0.000000 0.725937 0.566016 3 1 0 0.000000 1.167283 1.552577 4 6 0 0.000000 -0.725937 0.566016 5 1 0 0.000000 -1.167283 1.552577 6 6 0 0.000000 -1.497655 -0.501676 7 1 0 0.000000 -1.117238 -1.515523 8 1 0 0.000000 -2.574597 -0.423097 9 1 0 0.000000 1.117238 -1.515523 10 1 0 0.000000 2.574597 -0.423097 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4438725 5.9384957 4.6505965 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0867398248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\Transition part 1\ButadieneOpt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=6.37D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.486413645690E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.014247399 -0.020729309 2 6 0.000000000 0.003673227 0.015474074 3 1 0.000000000 -0.003621982 0.008820168 4 6 0.000000000 -0.003673227 0.015474074 5 1 0.000000000 0.003621982 0.008820168 6 6 0.000000000 0.014247399 -0.020729309 7 1 0.000000000 0.002101909 -0.000375091 8 1 0.000000000 0.001906244 -0.003189842 9 1 0.000000000 -0.002101909 -0.000375091 10 1 0.000000000 -0.001906244 -0.003189842 ------------------------------------------------------------------- Cartesian Forces: Max 0.020729309 RMS 0.008144175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030383503 RMS 0.008551796 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.89D-03 DEPred=-2.65D-02 R= 2.22D-01 Trust test= 2.22D-01 RLast= 2.99D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01200 0.01951 0.01951 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.13821 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16523 0.22000 0.27038 Eigenvalues --- 0.34923 0.35894 0.36655 0.36794 0.37499 Eigenvalues --- 0.37661 0.48755 0.53081 0.99058 RFO step: Lambda=-1.63035319D-03 EMin= 1.20021164D-02 Quartic linear search produced a step of -0.27070. Iteration 1 RMS(Cart)= 0.03046573 RMS(Int)= 0.00038330 Iteration 2 RMS(Cart)= 0.00058396 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48951 0.03038 0.02431 0.01316 0.03747 2.52698 R2 2.04632 -0.00039 -0.00752 0.00850 0.00099 2.04731 R3 2.04053 0.00167 -0.00617 0.01076 0.00459 2.04513 R4 2.04238 0.00953 0.00356 0.01581 0.01936 2.06174 R5 2.74365 0.01820 0.02434 0.00669 0.03103 2.77467 R6 2.04238 0.00953 0.00356 0.01581 0.01936 2.06174 R7 2.48951 0.03038 0.02431 0.01316 0.03747 2.52698 R8 2.04632 -0.00039 -0.00752 0.00850 0.00099 2.04731 R9 2.04053 0.00167 -0.00617 0.01076 0.00459 2.04513 A1 2.15677 0.00061 -0.00516 -0.00307 -0.00823 2.14854 A2 2.12382 0.00308 -0.01172 0.03404 0.02233 2.14614 A3 2.00260 -0.00369 0.01688 -0.03097 -0.01410 1.98850 A4 2.09508 0.00056 0.01561 -0.00620 0.00941 2.10449 A5 2.19665 -0.00051 -0.03488 0.01984 -0.01504 2.18161 A6 1.99145 -0.00004 0.01927 -0.01365 0.00563 1.99708 A7 1.99145 -0.00004 0.01927 -0.01365 0.00563 1.99708 A8 2.19665 -0.00051 -0.03488 0.01984 -0.01504 2.18161 A9 2.09508 0.00056 0.01561 -0.00620 0.00941 2.10449 A10 2.15677 0.00061 -0.00516 -0.00307 -0.00823 2.14854 A11 2.12382 0.00308 -0.01172 0.03404 0.02233 2.14614 A12 2.00260 -0.00369 0.01688 -0.03097 -0.01410 1.98850 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.030384 0.000450 NO RMS Force 0.008552 0.000300 NO Maximum Displacement 0.087580 0.001800 NO RMS Displacement 0.030657 0.001200 NO Predicted change in Energy=-1.731450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.501092 -0.541303 2 6 0 0.000000 -0.734147 0.554118 3 1 0 0.000000 -1.185273 1.547509 4 6 0 0.000000 0.734147 0.554118 5 1 0 0.000000 1.185273 1.547509 6 6 0 0.000000 1.501092 -0.541303 7 1 0 0.000000 1.096993 -1.546508 8 1 0 0.000000 2.582647 -0.502923 9 1 0 0.000000 -1.096993 -1.546508 10 1 0 0.000000 -2.582647 -0.502923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337219 0.000000 3 H 2.112553 1.091028 0.000000 4 C 2.489225 1.468293 2.161249 0.000000 5 H 3.402896 2.161249 2.370547 1.091028 0.000000 6 C 3.002185 2.489225 3.402896 1.337219 2.112553 7 H 2.785765 2.786701 3.844696 2.131734 3.095277 8 H 4.083920 3.481158 4.289697 2.129387 2.481316 9 H 1.083390 2.131734 3.095277 2.786701 3.844696 10 H 1.082235 2.129387 2.481316 3.481158 4.289697 6 7 8 9 10 6 C 0.000000 7 H 1.083390 0.000000 8 H 1.082235 1.815554 0.000000 9 H 2.785765 2.193986 3.824765 0.000000 10 H 4.083920 3.824765 5.165294 1.815554 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.501092 -0.512968 2 6 0 0.000000 0.734147 0.582454 3 1 0 0.000000 1.185273 1.575845 4 6 0 0.000000 -0.734147 0.582454 5 1 0 0.000000 -1.185273 1.575845 6 6 0 0.000000 -1.501092 -0.512968 7 1 0 0.000000 -1.096993 -1.518173 8 1 0 0.000000 -2.582647 -0.474588 9 1 0 0.000000 1.096993 -1.518173 10 1 0 0.000000 2.582647 -0.474588 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5858335 5.8959790 4.5832831 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7238231457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\Transition part 1\ButadieneOpt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.77D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469810282921E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.001255518 0.001363718 2 6 0.000000000 -0.000868102 -0.002913741 3 1 0.000000000 -0.000759240 0.001361607 4 6 0.000000000 0.000868102 -0.002913741 5 1 0.000000000 0.000759240 0.001361607 6 6 0.000000000 -0.001255518 0.001363718 7 1 0.000000000 0.001571346 0.000770777 8 1 0.000000000 -0.001354985 -0.000582360 9 1 0.000000000 -0.001571346 0.000770777 10 1 0.000000000 0.001354985 -0.000582360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002913741 RMS 0.001164712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867472 RMS 0.000909457 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.66D-03 DEPred=-1.73D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 8.24D-02 DXNew= 5.0454D-01 2.4716D-01 Trust test= 9.59D-01 RLast= 8.24D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01200 0.01953 0.01953 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.13085 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.17157 0.22000 0.27777 Eigenvalues --- 0.34411 0.34923 0.36655 0.36899 0.37661 Eigenvalues --- 0.38052 0.53081 0.53219 1.06174 RFO step: Lambda=-8.40673366D-05 EMin= 1.20021164D-02 Quartic linear search produced a step of -0.03110. Iteration 1 RMS(Cart)= 0.00549158 RMS(Int)= 0.00002090 Iteration 2 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.57D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52698 -0.00187 -0.00117 -0.00228 -0.00344 2.52353 R2 2.04731 -0.00130 -0.00003 -0.00247 -0.00251 2.04481 R3 2.04513 -0.00137 -0.00014 -0.00266 -0.00280 2.04233 R4 2.06174 0.00155 -0.00060 0.00607 0.00547 2.06721 R5 2.77467 0.00059 -0.00096 0.00109 0.00012 2.77480 R6 2.06174 0.00155 -0.00060 0.00607 0.00547 2.06721 R7 2.52698 -0.00187 -0.00117 -0.00228 -0.00344 2.52353 R8 2.04731 -0.00130 -0.00003 -0.00247 -0.00251 2.04481 R9 2.04513 -0.00137 -0.00014 -0.00266 -0.00280 2.04233 A1 2.14854 0.00123 0.00026 0.00627 0.00653 2.15507 A2 2.14614 -0.00007 -0.00069 0.00324 0.00255 2.14869 A3 1.98850 -0.00116 0.00044 -0.00951 -0.00908 1.97943 A4 2.10449 -0.00056 -0.00029 -0.00148 -0.00177 2.10272 A5 2.18161 0.00085 0.00047 0.00201 0.00248 2.18410 A6 1.99708 -0.00029 -0.00017 -0.00054 -0.00071 1.99637 A7 1.99708 -0.00029 -0.00017 -0.00054 -0.00071 1.99637 A8 2.18161 0.00085 0.00047 0.00201 0.00248 2.18410 A9 2.10449 -0.00056 -0.00029 -0.00148 -0.00177 2.10272 A10 2.14854 0.00123 0.00026 0.00627 0.00653 2.15507 A11 2.14614 -0.00007 -0.00069 0.00324 0.00255 2.14869 A12 1.98850 -0.00116 0.00044 -0.00951 -0.00908 1.97943 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001867 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.021267 0.001800 NO RMS Displacement 0.005489 0.001200 NO Predicted change in Energy=-4.383967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.502792 -0.540038 2 6 0 0.000000 -0.734180 0.551986 3 1 0 0.000000 -1.185794 1.548335 4 6 0 0.000000 0.734180 0.551986 5 1 0 0.000000 1.185794 1.548335 6 6 0 0.000000 1.502792 -0.540038 7 1 0 0.000000 1.108247 -1.547608 8 1 0 0.000000 2.582868 -0.501784 9 1 0 0.000000 -1.108247 -1.547608 10 1 0 0.000000 -2.582868 -0.501784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335396 0.000000 3 H 2.112295 1.093923 0.000000 4 C 2.489289 1.468359 2.163102 0.000000 5 H 3.404379 2.163102 2.371587 1.093923 0.000000 6 C 3.005584 2.489289 3.404379 1.335396 2.112295 7 H 2.798700 2.793355 3.853244 2.132656 3.096914 8 H 4.085839 3.480408 4.290198 2.127928 2.480888 9 H 1.082064 2.132656 3.096914 2.793355 3.853244 10 H 1.080753 2.127928 2.480888 3.480408 4.290198 6 7 8 9 10 6 C 0.000000 7 H 1.082064 0.000000 8 H 1.080753 1.807831 0.000000 9 H 2.798700 2.216495 3.836415 0.000000 10 H 4.085839 3.836415 5.165736 1.807831 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.502792 -0.511413 2 6 0 0.000000 0.734180 0.580611 3 1 0 0.000000 1.185794 1.576960 4 6 0 0.000000 -0.734180 0.580611 5 1 0 0.000000 -1.185794 1.576960 6 6 0 0.000000 -1.502792 -0.511413 7 1 0 0.000000 -1.108247 -1.518984 8 1 0 0.000000 -2.582868 -0.473159 9 1 0 0.000000 1.108247 -1.518984 10 1 0 0.000000 2.582868 -0.473159 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6533287 5.8837268 4.5792022 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7201927714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\Transition part 1\ButadieneOpt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=1.34D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469242435342E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000216165 -0.000299355 2 6 0.000000000 -0.000109832 -0.000111773 3 1 0.000000000 -0.000118955 0.000226654 4 6 0.000000000 0.000109832 -0.000111773 5 1 0.000000000 0.000118955 0.000226654 6 6 0.000000000 -0.000216165 -0.000299355 7 1 0.000000000 0.000685450 0.000330188 8 1 0.000000000 -0.000381615 -0.000145714 9 1 0.000000000 -0.000685450 0.000330188 10 1 0.000000000 0.000381615 -0.000145714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685450 RMS 0.000254578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616017 RMS 0.000312978 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.68D-05 DEPred=-4.38D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9576D-02 Trust test= 1.30D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 0 Eigenvalues --- 0.01200 0.01953 0.01953 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.10262 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.17086 0.22000 0.28231 Eigenvalues --- 0.33867 0.34923 0.36655 0.37438 0.37661 Eigenvalues --- 0.37717 0.49636 0.53081 1.10336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.46879682D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42073 -0.42073 Iteration 1 RMS(Cart)= 0.00372481 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52353 0.00014 -0.00145 0.00088 -0.00057 2.52296 R2 2.04481 -0.00056 -0.00105 -0.00051 -0.00157 2.04324 R3 2.04233 -0.00039 -0.00118 0.00007 -0.00111 2.04122 R4 2.06721 0.00026 0.00230 -0.00052 0.00178 2.06899 R5 2.77480 0.00032 0.00005 -0.00067 -0.00061 2.77418 R6 2.06721 0.00026 0.00230 -0.00052 0.00178 2.06899 R7 2.52353 0.00014 -0.00145 0.00088 -0.00057 2.52296 R8 2.04481 -0.00056 -0.00105 -0.00051 -0.00157 2.04324 R9 2.04233 -0.00039 -0.00118 0.00007 -0.00111 2.04122 A1 2.15507 0.00062 0.00275 0.00168 0.00443 2.15949 A2 2.14869 -0.00017 0.00107 -0.00024 0.00083 2.14953 A3 1.97943 -0.00044 -0.00382 -0.00144 -0.00526 1.97417 A4 2.10272 -0.00028 -0.00074 0.00001 -0.00073 2.10199 A5 2.18410 0.00053 0.00104 0.00047 0.00151 2.18561 A6 1.99637 -0.00025 -0.00030 -0.00048 -0.00078 1.99558 A7 1.99637 -0.00025 -0.00030 -0.00048 -0.00078 1.99558 A8 2.18410 0.00053 0.00104 0.00047 0.00151 2.18561 A9 2.10272 -0.00028 -0.00074 0.00001 -0.00073 2.10199 A10 2.15507 0.00062 0.00275 0.00168 0.00443 2.15949 A11 2.14869 -0.00017 0.00107 -0.00024 0.00083 2.14953 A12 1.97943 -0.00044 -0.00382 -0.00144 -0.00526 1.97417 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.014365 0.001800 NO RMS Displacement 0.003724 0.001200 NO Predicted change in Energy=-7.679584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.504105 -0.539547 2 6 0 0.000000 -0.734017 0.551065 3 1 0 0.000000 -1.185239 1.548624 4 6 0 0.000000 0.734017 0.551065 5 1 0 0.000000 1.185239 1.548624 6 6 0 0.000000 1.504105 -0.539547 7 1 0 0.000000 1.115849 -1.548669 8 1 0 0.000000 2.583567 -0.500580 9 1 0 0.000000 -1.115849 -1.548669 10 1 0 0.000000 -2.583567 -0.500580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335092 0.000000 3 H 2.112377 1.094863 0.000000 4 C 2.489704 1.468034 2.163023 0.000000 5 H 3.404854 2.163023 2.370479 1.094863 0.000000 6 C 3.008210 2.489704 3.404854 1.335092 2.112377 7 H 2.807576 2.798372 3.858527 2.134170 3.098071 8 H 4.087858 3.480276 4.289888 2.127626 2.480838 9 H 1.081236 2.134170 3.098071 2.798372 3.858527 10 H 1.080165 2.127626 2.480838 3.480276 4.289888 6 7 8 9 10 6 C 0.000000 7 H 1.081236 0.000000 8 H 1.080165 1.803521 0.000000 9 H 2.807576 2.231697 3.845018 0.000000 10 H 4.087858 3.845018 5.167134 1.803521 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.504105 -0.510779 2 6 0 0.000000 0.734017 0.579833 3 1 0 0.000000 1.185239 1.577392 4 6 0 0.000000 -0.734017 0.579833 5 1 0 0.000000 -1.185239 1.577392 6 6 0 0.000000 -1.504105 -0.510779 7 1 0 0.000000 -1.115849 -1.519901 8 1 0 0.000000 -2.583567 -0.471812 9 1 0 0.000000 1.115849 -1.519901 10 1 0 0.000000 2.583567 -0.471812 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6798283 5.8749896 4.5752065 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7122643632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\Transition part 1\ButadieneOpt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=1.80D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469158098568E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000040181 -0.000464957 2 6 0.000000000 -0.000218420 0.000374871 3 1 0.000000000 0.000025266 -0.000148990 4 6 0.000000000 0.000218420 0.000374871 5 1 0.000000000 -0.000025266 -0.000148990 6 6 0.000000000 0.000040181 -0.000464957 7 1 0.000000000 0.000127697 0.000131967 8 1 0.000000000 0.000031048 0.000107109 9 1 0.000000000 -0.000127697 0.000131967 10 1 0.000000000 -0.000031048 0.000107109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464957 RMS 0.000177957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392079 RMS 0.000155002 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.43D-06 DEPred=-7.68D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 5.0454D-01 3.2518D-02 Trust test= 1.10D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.01200 0.01953 0.01953 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.10225 0.16000 0.16000 Eigenvalues --- 0.16000 0.16059 0.16656 0.22000 0.27695 Eigenvalues --- 0.33977 0.34923 0.36655 0.37661 0.37803 Eigenvalues --- 0.38926 0.45594 0.53081 1.07871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-9.44344533D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23905 -0.30868 0.06963 Iteration 1 RMS(Cart)= 0.00122765 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.77D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52296 0.00030 0.00010 -0.00003 0.00007 2.52303 R2 2.04324 -0.00017 -0.00020 -0.00030 -0.00050 2.04274 R3 2.04122 0.00003 -0.00007 0.00016 0.00009 2.04131 R4 2.06899 -0.00015 0.00004 -0.00027 -0.00022 2.06877 R5 2.77418 0.00039 -0.00016 0.00068 0.00052 2.77470 R6 2.06899 -0.00015 0.00004 -0.00027 -0.00022 2.06877 R7 2.52296 0.00030 0.00010 -0.00003 0.00007 2.52303 R8 2.04324 -0.00017 -0.00020 -0.00030 -0.00050 2.04274 R9 2.04122 0.00003 -0.00007 0.00016 0.00009 2.04131 A1 2.15949 0.00017 0.00060 0.00031 0.00091 2.16040 A2 2.14953 -0.00019 0.00002 -0.00059 -0.00057 2.14896 A3 1.97417 0.00002 -0.00063 0.00028 -0.00034 1.97382 A4 2.10199 -0.00017 -0.00005 -0.00044 -0.00049 2.10150 A5 2.18561 0.00027 0.00019 0.00026 0.00045 2.18606 A6 1.99558 -0.00010 -0.00014 0.00018 0.00004 1.99563 A7 1.99558 -0.00010 -0.00014 0.00018 0.00004 1.99563 A8 2.18561 0.00027 0.00019 0.00026 0.00045 2.18606 A9 2.10199 -0.00017 -0.00005 -0.00044 -0.00049 2.10150 A10 2.15949 0.00017 0.00060 0.00031 0.00091 2.16040 A11 2.14953 -0.00019 0.00002 -0.00059 -0.00057 2.14896 A12 1.97417 0.00002 -0.00063 0.00028 -0.00034 1.97382 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.004003 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-6.201980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.504755 -0.539559 2 6 0 0.000000 -0.734155 0.550737 3 1 0 0.000000 -1.185371 1.548168 4 6 0 0.000000 0.734155 0.550737 5 1 0 0.000000 1.185371 1.548168 6 6 0 0.000000 1.504755 -0.539559 7 1 0 0.000000 1.117967 -1.548961 8 1 0 0.000000 2.584225 -0.499493 9 1 0 0.000000 -1.117967 -1.548961 10 1 0 0.000000 -2.584225 -0.499493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335129 0.000000 3 H 2.112016 1.094745 0.000000 4 C 2.490274 1.468310 2.163204 0.000000 5 H 3.405200 2.163204 2.370742 1.094745 0.000000 6 C 3.009511 2.490274 3.405200 1.335129 2.112016 7 H 2.810261 2.799837 3.859738 2.134489 3.097862 8 H 4.089176 3.480607 4.289845 2.127379 2.479861 9 H 1.080970 2.134489 3.097862 2.799837 3.859738 10 H 1.080213 2.127379 2.479861 3.480607 4.289845 6 7 8 9 10 6 C 0.000000 7 H 1.080970 0.000000 8 H 1.080213 1.803134 0.000000 9 H 2.810261 2.235934 3.848065 0.000000 10 H 4.089176 3.848065 5.168449 1.803134 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.504755 -0.510678 2 6 0 0.000000 0.734155 0.579618 3 1 0 0.000000 1.185371 1.577050 4 6 0 0.000000 -0.734155 0.579618 5 1 0 0.000000 -1.185371 1.577050 6 6 0 0.000000 -1.504755 -0.510678 7 1 0 0.000000 -1.117967 -1.520079 8 1 0 0.000000 -2.584225 -0.470612 9 1 0 0.000000 1.117967 -1.520079 10 1 0 0.000000 2.584225 -0.470612 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6898145 5.8702923 4.5728453 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7071330920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\Transition part 1\ButadieneOpt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=1.64D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469147821237E-01 A.U. after 8 cycles NFock= 7 Conv=0.57D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000055960 -0.000328818 2 6 0.000000000 -0.000015765 0.000247619 3 1 0.000000000 0.000039181 -0.000076150 4 6 0.000000000 0.000015765 0.000247619 5 1 0.000000000 -0.000039181 -0.000076150 6 6 0.000000000 0.000055960 -0.000328818 7 1 0.000000000 0.000031054 0.000059373 8 1 0.000000000 0.000039589 0.000097977 9 1 0.000000000 -0.000031054 0.000059373 10 1 0.000000000 -0.000039589 0.000097977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328818 RMS 0.000114253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213097 RMS 0.000087808 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.03D-06 DEPred=-6.20D-07 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-03 DXNew= 5.0454D-01 6.2435D-03 Trust test= 1.66D+00 RLast= 2.08D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.01200 0.01952 0.01952 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.11061 0.13475 0.16000 Eigenvalues --- 0.16000 0.16000 0.16633 0.22000 0.24402 Eigenvalues --- 0.32261 0.34923 0.35855 0.36655 0.37661 Eigenvalues --- 0.38176 0.44125 0.53081 0.83836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.53530945D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87722 -0.76888 -0.20142 0.09309 Iteration 1 RMS(Cart)= 0.00138357 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52303 0.00021 0.00032 -0.00005 0.00027 2.52330 R2 2.04274 -0.00007 -0.00038 -0.00006 -0.00044 2.04230 R3 2.04131 0.00004 0.00022 0.00004 0.00026 2.04156 R4 2.06877 -0.00009 -0.00051 0.00012 -0.00039 2.06838 R5 2.77470 0.00010 0.00038 -0.00026 0.00012 2.77482 R6 2.06877 -0.00009 -0.00051 0.00012 -0.00039 2.06838 R7 2.52303 0.00021 0.00032 -0.00005 0.00027 2.52330 R8 2.04274 -0.00007 -0.00038 -0.00006 -0.00044 2.04230 R9 2.04131 0.00004 0.00022 0.00004 0.00026 2.04156 A1 2.16040 0.00008 0.00067 0.00009 0.00076 2.16116 A2 2.14896 -0.00014 -0.00064 -0.00049 -0.00114 2.14782 A3 1.97382 0.00006 -0.00003 0.00041 0.00038 1.97420 A4 2.10150 -0.00007 -0.00035 0.00005 -0.00030 2.10120 A5 2.18606 0.00015 0.00033 0.00020 0.00053 2.18659 A6 1.99563 -0.00008 0.00002 -0.00025 -0.00023 1.99540 A7 1.99563 -0.00008 0.00002 -0.00025 -0.00023 1.99540 A8 2.18606 0.00015 0.00033 0.00020 0.00053 2.18659 A9 2.10150 -0.00007 -0.00035 0.00005 -0.00030 2.10120 A10 2.16040 0.00008 0.00067 0.00009 0.00076 2.16116 A11 2.14896 -0.00014 -0.00064 -0.00049 -0.00114 2.14782 A12 1.97382 0.00006 -0.00003 0.00041 0.00038 1.97420 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003919 0.001800 NO RMS Displacement 0.001383 0.001200 NO Predicted change in Energy=-4.602857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.505448 -0.539731 2 6 0 0.000000 -0.734185 0.550275 3 1 0 0.000000 -1.185086 1.547623 4 6 0 0.000000 0.734185 0.550275 5 1 0 0.000000 1.185086 1.547623 6 6 0 0.000000 1.505448 -0.539731 7 1 0 0.000000 1.120041 -1.549412 8 1 0 0.000000 2.584984 -0.497862 9 1 0 0.000000 -1.120041 -1.549412 10 1 0 0.000000 -2.584984 -0.497862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335275 0.000000 3 H 2.111795 1.094538 0.000000 4 C 2.490797 1.468371 2.162939 0.000000 5 H 3.405292 2.162939 2.370172 1.094538 0.000000 6 C 3.010895 2.490797 3.405292 1.335275 2.111795 7 H 2.812943 2.801221 3.860730 2.134847 3.097717 8 H 4.090645 3.480729 4.289223 2.126980 2.478653 9 H 1.080738 2.134847 3.097717 2.801221 3.860730 10 H 1.080348 2.126980 2.478653 3.480729 4.289223 6 7 8 9 10 6 C 0.000000 7 H 1.080738 0.000000 8 H 1.080348 1.803279 0.000000 9 H 2.812943 2.240082 3.851359 0.000000 10 H 4.090645 3.851359 5.169967 1.803279 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.505448 -0.510638 2 6 0 0.000000 0.734185 0.579368 3 1 0 0.000000 1.185086 1.576715 4 6 0 0.000000 -0.734185 0.579368 5 1 0 0.000000 -1.185086 1.576715 6 6 0 0.000000 -1.505448 -0.510638 7 1 0 0.000000 -1.120041 -1.520319 8 1 0 0.000000 -2.584984 -0.468770 9 1 0 0.000000 1.120041 -1.520319 10 1 0 0.000000 2.584984 -0.468770 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6999837 5.8657282 4.5705712 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7022949709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\Transition part 1\ButadieneOpt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.66D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142326322E-01 A.U. after 8 cycles NFock= 7 Conv=0.61D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000033642 -0.000051845 2 6 0.000000000 0.000026207 -0.000016673 3 1 0.000000000 -0.000005160 0.000025631 4 6 0.000000000 -0.000026207 -0.000016673 5 1 0.000000000 0.000005160 0.000025631 6 6 0.000000000 0.000033642 -0.000051845 7 1 0.000000000 -0.000023901 0.000008839 8 1 0.000000000 0.000004682 0.000034048 9 1 0.000000000 0.000023901 0.000008839 10 1 0.000000000 -0.000004682 0.000034048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051845 RMS 0.000022058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040376 RMS 0.000016823 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.49D-07 DEPred=-4.60D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.42D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 0 0 Eigenvalues --- 0.01200 0.01952 0.01952 0.02627 0.02627 Eigenvalues --- 0.02627 0.02627 0.10661 0.12697 0.16000 Eigenvalues --- 0.16000 0.16000 0.16539 0.22000 0.22191 Eigenvalues --- 0.34004 0.34923 0.35744 0.36655 0.37661 Eigenvalues --- 0.38226 0.41257 0.53081 0.82386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.13885358D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49039 -0.82215 0.23122 0.15268 -0.05215 Iteration 1 RMS(Cart)= 0.00024650 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.05D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52330 0.00002 -0.00001 0.00004 0.00003 2.52333 R2 2.04230 0.00000 -0.00002 -0.00001 -0.00003 2.04227 R3 2.04156 0.00001 0.00006 -0.00002 0.00005 2.04161 R4 2.06838 0.00003 -0.00001 0.00008 0.00007 2.06845 R5 2.77482 -0.00001 -0.00005 0.00002 -0.00003 2.77479 R6 2.06838 0.00003 -0.00001 0.00008 0.00007 2.06845 R7 2.52330 0.00002 -0.00001 0.00004 0.00003 2.52333 R8 2.04230 0.00000 -0.00002 -0.00001 -0.00003 2.04227 R9 2.04156 0.00001 0.00006 -0.00002 0.00005 2.04161 A1 2.16116 -0.00001 -0.00004 -0.00007 -0.00011 2.16105 A2 2.14782 -0.00003 -0.00032 0.00002 -0.00030 2.14753 A3 1.97420 0.00004 0.00036 0.00005 0.00040 1.97461 A4 2.10120 -0.00001 0.00000 -0.00002 -0.00002 2.10118 A5 2.18659 0.00003 0.00009 0.00004 0.00013 2.18672 A6 1.99540 -0.00002 -0.00009 -0.00002 -0.00011 1.99529 A7 1.99540 -0.00002 -0.00009 -0.00002 -0.00011 1.99529 A8 2.18659 0.00003 0.00009 0.00004 0.00013 2.18672 A9 2.10120 -0.00001 0.00000 -0.00002 -0.00002 2.10118 A10 2.16116 -0.00001 -0.00004 -0.00007 -0.00011 2.16105 A11 2.14782 -0.00003 -0.00032 0.00002 -0.00030 2.14753 A12 1.97420 0.00004 0.00036 0.00005 0.00040 1.97461 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-2.258328D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0803 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4684 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0945 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3353 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0807 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,9) 123.8253 -DE/DX = 0.0 ! ! A2 A(2,1,10) 123.0613 -DE/DX = 0.0 ! ! A3 A(9,1,10) 113.1135 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.39 -DE/DX = 0.0 ! ! A5 A(1,2,4) 125.2823 -DE/DX = 0.0 ! ! A6 A(3,2,4) 114.3277 -DE/DX = 0.0 ! ! A7 A(2,4,5) 114.3277 -DE/DX = 0.0 ! ! A8 A(2,4,6) 125.2823 -DE/DX = 0.0 ! ! A9 A(5,4,6) 120.39 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.8253 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.0613 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.1135 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D7 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D8 D(3,2,4,6) 180.0 -DE/DX = 0.0 ! ! D9 D(2,4,6,7) 0.0 -DE/DX = 0.0 ! ! D10 D(2,4,6,8) 180.0 -DE/DX = 0.0 ! ! D11 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D12 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.505448 -0.539731 2 6 0 0.000000 -0.734185 0.550275 3 1 0 0.000000 -1.185086 1.547623 4 6 0 0.000000 0.734185 0.550275 5 1 0 0.000000 1.185086 1.547623 6 6 0 0.000000 1.505448 -0.539731 7 1 0 0.000000 1.120041 -1.549412 8 1 0 0.000000 2.584984 -0.497862 9 1 0 0.000000 -1.120041 -1.549412 10 1 0 0.000000 -2.584984 -0.497862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335275 0.000000 3 H 2.111795 1.094538 0.000000 4 C 2.490797 1.468371 2.162939 0.000000 5 H 3.405292 2.162939 2.370172 1.094538 0.000000 6 C 3.010895 2.490797 3.405292 1.335275 2.111795 7 H 2.812943 2.801221 3.860730 2.134847 3.097717 8 H 4.090645 3.480729 4.289223 2.126980 2.478653 9 H 1.080738 2.134847 3.097717 2.801221 3.860730 10 H 1.080348 2.126980 2.478653 3.480729 4.289223 6 7 8 9 10 6 C 0.000000 7 H 1.080738 0.000000 8 H 1.080348 1.803279 0.000000 9 H 2.812943 2.240082 3.851359 0.000000 10 H 4.090645 3.851359 5.169967 1.803279 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.505448 -0.510638 2 6 0 0.000000 0.734185 0.579368 3 1 0 0.000000 1.185086 1.576715 4 6 0 0.000000 -0.734185 0.579368 5 1 0 0.000000 -1.185086 1.576715 6 6 0 0.000000 -1.505448 -0.510638 7 1 0 0.000000 -1.120041 -1.520319 8 1 0 0.000000 -2.584984 -0.468770 9 1 0 0.000000 1.120041 -1.520319 10 1 0 0.000000 2.584984 -0.468770 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6999837 5.8657282 4.5705712 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.03448 -0.94036 -0.80968 -0.67675 -0.62060 Alpha occ. eigenvalues -- -0.55083 -0.52087 -0.45603 -0.43938 -0.43742 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16135 0.18990 0.21343 Alpha virt. eigenvalues -- 0.21559 0.21592 0.23006 0.23272 0.23404 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -1.03448 -0.94036 -0.80968 -0.67675 -0.62060 1 1 C 1S 0.37191 0.47543 0.36563 -0.23637 0.05424 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY -0.11230 -0.02026 0.09066 -0.13515 0.36364 4 1PZ 0.10746 0.10579 -0.14009 0.32952 0.13835 5 2 C 1S 0.50459 0.32707 -0.29119 0.30669 -0.01058 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY -0.05711 0.22295 0.22188 0.16548 0.30702 8 1PZ -0.09627 -0.10781 -0.24412 0.13905 0.30649 9 3 H 1S 0.17939 0.14408 -0.20640 0.26395 0.26162 10 4 C 1S 0.50459 -0.32707 -0.29119 -0.30669 -0.01058 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.05711 0.22295 -0.22188 0.16548 -0.30702 13 1PZ -0.09627 0.10781 -0.24412 -0.13905 0.30649 14 5 H 1S 0.17939 -0.14408 -0.20640 -0.26395 0.26162 15 6 C 1S 0.37191 -0.47543 0.36563 0.23637 0.05424 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.11230 -0.02026 -0.09066 -0.13515 -0.36364 18 1PZ 0.10746 -0.10579 -0.14009 -0.32952 0.13835 19 7 H 1S 0.15108 -0.16813 0.23401 0.26249 -0.14120 20 8 H 1S 0.12401 -0.21220 0.21793 0.19477 0.26267 21 9 H 1S 0.15108 0.16813 0.23401 -0.26249 -0.14120 22 10 H 1S 0.12401 0.21220 0.21793 -0.19477 0.26267 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -0.55083 -0.52087 -0.45603 -0.43938 -0.43742 1 1 C 1S -0.01531 -0.04084 0.03629 0.00191 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.43717 3 1PY -0.11847 0.49594 0.11109 -0.32820 0.00000 4 1PZ 0.44655 0.03446 0.39254 -0.12053 0.00000 5 2 C 1S 0.01044 -0.04930 -0.08357 -0.05114 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.55578 7 1PY 0.29698 0.01398 0.00454 0.42186 0.00000 8 1PZ -0.31281 0.28841 -0.35698 0.14974 0.00000 9 3 H 1S -0.11672 0.16735 -0.31673 0.23572 0.00000 10 4 C 1S 0.01044 0.04930 0.08357 -0.05114 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.55578 12 1PY -0.29698 0.01398 0.00454 -0.42186 0.00000 13 1PZ -0.31281 -0.28841 0.35698 0.14974 0.00000 14 5 H 1S -0.11672 -0.16735 0.31673 0.23572 0.00000 15 6 C 1S -0.01531 0.04084 -0.03629 0.00191 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.43717 17 1PY 0.11847 0.49594 0.11109 0.32820 0.00000 18 1PZ 0.44655 -0.03446 -0.39254 -0.12053 0.00000 19 7 H 1S -0.28168 0.15339 0.28835 0.20865 0.00000 20 8 H 1S -0.08488 -0.33741 -0.11978 -0.27504 0.00000 21 9 H 1S -0.28168 -0.15339 -0.28835 0.20865 0.00000 22 10 H 1S -0.08488 0.33741 0.11978 -0.27504 0.00000 11 12 13 14 15 (A2)--O (B1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- -0.35169 0.01104 0.07396 0.16135 0.18990 1 1 C 1S 0.00000 0.00000 0.00000 0.01003 0.09278 2 1PX 0.56534 0.55578 -0.42472 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.14129 -0.02265 4 1PZ 0.00000 0.00000 0.00000 0.00650 0.32206 5 2 C 1S 0.00000 0.00000 0.00000 -0.27641 0.02225 6 1PX 0.42472 -0.43717 0.56534 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.58434 -0.01552 8 1PZ 0.00000 0.00000 0.00000 0.02490 0.40260 9 3 H 1S 0.00000 0.00000 0.00000 -0.05683 -0.39906 10 4 C 1S 0.00000 0.00000 0.00000 0.27641 0.02225 11 1PX -0.42472 -0.43717 -0.56534 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.58434 0.01552 13 1PZ 0.00000 0.00000 0.00000 -0.02490 0.40260 14 5 H 1S 0.00000 0.00000 0.00000 0.05683 -0.39906 15 6 C 1S 0.00000 0.00000 0.00000 -0.01003 0.09278 16 1PX -0.56534 0.55578 0.42472 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.14129 0.02265 18 1PZ 0.00000 0.00000 0.00000 -0.00650 0.32206 19 7 H 1S 0.00000 0.00000 0.00000 -0.09299 0.24206 20 8 H 1S 0.00000 0.00000 0.00000 0.22256 -0.08058 21 9 H 1S 0.00000 0.00000 0.00000 0.09299 0.24206 22 10 H 1S 0.00000 0.00000 0.00000 -0.22256 -0.08058 16 17 18 19 20 (B2)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 0.21343 0.21559 0.21592 0.23006 0.23272 1 1 C 1S 0.12960 0.16750 -0.11901 0.42480 0.19073 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY -0.16583 -0.16605 0.44916 0.05274 0.37591 4 1PZ -0.08830 0.42942 -0.08710 -0.17519 0.07524 5 2 C 1S -0.34695 -0.30100 0.25729 -0.01775 0.04052 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY -0.00534 -0.15532 0.15997 -0.03860 -0.23892 8 1PZ -0.22291 0.31556 -0.16362 0.14090 -0.13365 9 3 H 1S 0.45284 0.02090 -0.10110 -0.07524 0.15849 10 4 C 1S 0.34695 0.30100 0.25729 -0.01775 -0.04052 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY -0.00534 -0.15532 -0.15997 0.03860 -0.23892 13 1PZ 0.22291 -0.31556 -0.16362 0.14090 0.13365 14 5 H 1S -0.45284 -0.02090 -0.10110 -0.07524 -0.15849 15 6 C 1S -0.12960 -0.16750 -0.11901 0.42480 -0.19073 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY -0.16583 -0.16605 -0.44916 -0.05274 0.37591 18 1PZ 0.08830 -0.42942 -0.08710 -0.17519 -0.07524 19 7 H 1S 0.26180 -0.21267 0.18311 -0.39195 -0.05594 20 8 H 1S -0.06491 0.00047 -0.33793 -0.32423 0.46024 21 9 H 1S -0.26180 0.21267 0.18311 -0.39195 0.05594 22 10 H 1S 0.06491 -0.00047 -0.33793 -0.32423 -0.46024 21 22 (A1)--V (B2)--V Eigenvalues -- 0.23404 0.24474 1 1 C 1S 0.14694 0.36575 2 1PX 0.00000 0.00000 3 1PY 0.14193 -0.08175 4 1PZ 0.30619 -0.16445 5 2 C 1S -0.30126 0.02306 6 1PX 0.00000 0.00000 7 1PY -0.24447 -0.00016 8 1PZ -0.09063 0.30112 9 3 H 1S 0.33534 -0.21771 10 4 C 1S -0.30126 -0.02306 11 1PX 0.00000 0.00000 12 1PY 0.24447 -0.00016 13 1PZ -0.09063 -0.30112 14 5 H 1S 0.33534 0.21771 15 6 C 1S 0.14694 -0.36575 16 1PX 0.00000 0.00000 17 1PY -0.14193 -0.08175 18 1PZ 0.30619 0.16445 19 7 H 1S 0.18399 0.41305 20 8 H 1S -0.24386 0.15258 21 9 H 1S 0.18399 -0.41305 22 10 H 1S -0.24386 -0.15258 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12015 2 1PX 0.00000 1.02145 3 1PY 0.03677 0.00000 1.10358 4 1PZ -0.05114 0.00000 0.05243 1.07860 5 2 C 1S 0.32471 0.00000 -0.30634 0.41107 1.10537 6 1PX 0.00000 0.96616 0.00000 0.00000 0.00000 7 1PY 0.27856 0.00000 -0.10982 0.33480 0.01491 8 1PZ -0.42445 0.00000 0.34963 -0.37451 0.06267 9 3 H 1S -0.00908 0.00000 0.00393 -0.02499 0.56174 10 4 C 1S -0.00325 0.00000 0.02088 0.00644 0.26358 11 1PX 0.00000 0.00571 0.00000 0.00000 0.00000 12 1PY -0.01264 0.00000 0.03205 -0.01329 0.47550 13 1PZ 0.01099 0.00000 0.00255 0.00860 -0.02931 14 5 H 1S 0.03979 0.00000 -0.03296 0.04040 -0.02343 15 6 C 1S -0.01941 0.00000 0.01241 0.00787 -0.00325 16 1PX 0.00000 -0.25699 0.00000 0.00000 0.00000 17 1PY -0.01241 0.00000 0.00432 0.00364 -0.02088 18 1PZ 0.00787 0.00000 -0.00364 -0.02161 0.00644 19 7 H 1S 0.00204 0.00000 -0.01235 0.00034 -0.02034 20 8 H 1S 0.00667 0.00000 -0.00199 -0.00506 0.05298 21 9 H 1S 0.55316 0.00000 -0.31647 -0.74839 0.00424 22 10 H 1S 0.55662 0.00000 0.80868 0.06259 -0.01491 6 7 8 9 10 6 1PX 0.97855 7 1PY 0.00000 0.98044 8 1PZ 0.00000 0.03418 1.04930 9 3 H 1S 0.00000 0.33152 0.73523 0.86234 10 4 C 1S 0.00000 -0.47550 -0.02931 -0.02343 1.10537 11 1PX 0.25699 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 -0.67121 -0.02864 -0.02471 -0.01491 13 1PZ 0.00000 0.02864 0.08299 0.00521 0.06267 14 5 H 1S 0.00000 0.02471 0.00521 -0.01267 0.56174 15 6 C 1S 0.00000 0.01264 0.01099 0.03979 0.32471 16 1PX 0.00571 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.03205 -0.00255 0.03296 0.30634 18 1PZ 0.00000 0.01329 0.00860 0.04040 0.41107 19 7 H 1S 0.00000 0.02744 0.00067 0.00664 0.00424 20 8 H 1S 0.00000 -0.07933 -0.00772 -0.01326 -0.01491 21 9 H 1S 0.00000 -0.01018 0.01696 0.08904 -0.02034 22 10 H 1S 0.00000 0.00203 0.01065 -0.02250 0.05298 11 12 13 14 15 11 1PX 0.97855 12 1PY 0.00000 0.98044 13 1PZ 0.00000 -0.03418 1.04930 14 5 H 1S 0.00000 -0.33152 0.73523 0.86234 15 6 C 1S 0.00000 -0.27856 -0.42445 -0.00908 1.12015 16 1PX 0.96616 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 -0.10982 -0.34963 -0.00393 -0.03677 18 1PZ 0.00000 -0.33480 -0.37451 -0.02499 -0.05114 19 7 H 1S 0.00000 0.01018 0.01696 0.08904 0.55316 20 8 H 1S 0.00000 -0.00203 0.01065 -0.02250 0.55662 21 9 H 1S 0.00000 -0.02744 0.00067 0.00664 0.00204 22 10 H 1S 0.00000 0.07933 -0.00772 -0.01326 0.00667 16 17 18 19 20 16 1PX 1.02145 17 1PY 0.00000 1.10358 18 1PZ 0.00000 -0.05243 1.07860 19 7 H 1S 0.00000 0.31647 -0.74839 0.84848 20 8 H 1S 0.00000 -0.80868 0.06259 -0.00065 0.85174 21 9 H 1S 0.00000 0.01235 0.00034 0.03311 -0.00269 22 10 H 1S 0.00000 0.00199 -0.00506 -0.00269 0.00713 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00065 0.85174 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12015 2 1PX 0.00000 1.02145 3 1PY 0.00000 0.00000 1.10358 4 1PZ 0.00000 0.00000 0.00000 1.07860 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10537 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97855 7 1PY 0.00000 0.98044 8 1PZ 0.00000 0.00000 1.04930 9 3 H 1S 0.00000 0.00000 0.00000 0.86234 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.10537 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 0.97855 12 1PY 0.00000 0.98044 13 1PZ 0.00000 0.00000 1.04930 14 5 H 1S 0.00000 0.00000 0.00000 0.86234 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12015 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.02145 17 1PY 0.00000 1.10358 18 1PZ 0.00000 0.00000 1.07860 19 7 H 1S 0.00000 0.00000 0.00000 0.84848 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.12015 2 1PX 1.02145 3 1PY 1.10358 4 1PZ 1.07860 5 2 C 1S 1.10537 6 1PX 0.97855 7 1PY 0.98044 8 1PZ 1.04930 9 3 H 1S 0.86234 10 4 C 1S 1.10537 11 1PX 0.97855 12 1PY 0.98044 13 1PZ 1.04930 14 5 H 1S 0.86234 15 6 C 1S 1.12015 16 1PX 1.02145 17 1PY 1.10358 18 1PZ 1.07860 19 7 H 1S 0.84848 20 8 H 1S 0.85174 21 9 H 1S 0.84848 22 10 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323774 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113661 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862342 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113661 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862342 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.323774 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.848483 0.000000 0.000000 0.000000 8 H 0.000000 0.851741 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 10 H 0.000000 0.000000 0.000000 0.851741 Mulliken charges: 1 1 C -0.323774 2 C -0.113661 3 H 0.137658 4 C -0.113661 5 H 0.137658 6 C -0.323774 7 H 0.151517 8 H 0.148259 9 H 0.151517 10 H 0.148259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023997 2 C 0.023997 4 C 0.023997 6 C -0.023997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0718 Tot= 0.0718 N-N= 7.070229497088D+01 E-N=-1.145193907111D+02 KE=-1.311521534899D+01 Symmetry A1 KE=-6.605682635601D+00 Symmetry A2 KE=-6.697949077328D-01 Symmetry B1 KE=-8.049090322684D-01 Symmetry B2 KE=-5.034828773390D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -1.034481 -1.014475 2 (B2)--O -0.940361 -0.918025 3 (A1)--O -0.809682 -0.795614 4 (B2)--O -0.676746 -0.666284 5 (A1)--O -0.620600 -0.584004 6 (A1)--O -0.550830 -0.482139 7 (B2)--O -0.520867 -0.489594 8 (B2)--O -0.456033 -0.443510 9 (A1)--O -0.439377 -0.426609 10 (B1)--O -0.437416 -0.402455 11 (A2)--O -0.351686 -0.334897 12 (B1)--V 0.011040 -0.246701 13 (A2)--V 0.073959 -0.204910 14 (B2)--V 0.161351 -0.165073 15 (A1)--V 0.189902 -0.192042 16 (B2)--V 0.213430 -0.227051 17 (B2)--V 0.215587 -0.130205 18 (A1)--V 0.215921 -0.165463 19 (A1)--V 0.230059 -0.221625 20 (B2)--V 0.232716 -0.178859 21 (A1)--V 0.234041 -0.179215 22 (B2)--V 0.244743 -0.191823 Total kinetic energy from orbitals=-1.311521534899D+01 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RPM6|ZDO|C4H6|MHB314|08-Mar-2017|0 ||# opt freq pm6 geom=connectivity gfprint pop=full||Title Card Requir ed||0,1|C,0.,-1.5054476351,-0.5397309138|C,0.,-0.7341854944,0.55027510 45|H,0.,-1.1850860872,1.547622572|C,0.,0.7341854944,0.5502751045|H,0., 1.1850860872,1.547622572|C,0.,1.5054476351,-0.5397309138|H,0.,1.120040 9471,-1.5494119048|H,0.,2.5849835178,-0.4978620279|H,0.,-1.1200409471, -1.5494119048|H,0.,-2.5849835178,-0.4978620279||Version=EM64W-G09RevD. 01|State=1-A1|HF=0.0469142|RMSD=6.052e-009|RMSF=2.206e-005|Dipole=0.,0 .,0.0282418|PG=C02V [SGV(C4H6)]||@ SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 12:36:39 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition part 1\ButadieneOpt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,-1.5054476351,-0.5397309138 C,0,0.,-0.7341854944,0.5502751045 H,0,0.,-1.1850860872,1.547622572 C,0,0.,0.7341854944,0.5502751045 H,0,0.,1.1850860872,1.547622572 C,0,0.,1.5054476351,-0.5397309138 H,0,0.,1.1200409471,-1.5494119048 H,0,0.,2.5849835178,-0.4978620279 H,0,0.,-1.1200409471,-1.5494119048 H,0,0.,-2.5849835178,-0.4978620279 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0807 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0803 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.4684 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0945 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3353 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0803 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 123.8253 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 123.0613 calculate D2E/DX2 analytically ! ! A3 A(9,1,10) 113.1135 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.39 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 125.2823 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 114.3277 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 114.3277 calculate D2E/DX2 analytically ! ! A8 A(2,4,6) 125.2823 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 120.39 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.8253 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 123.0613 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 113.1135 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,4,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,8) 0.0 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 6 0 0.000000 -1.505448 -0.539731 2 6 0 0.000000 -0.734185 0.550275 3 1 0 0.000000 -1.185086 1.547623 4 6 0 0.000000 0.734185 0.550275 5 1 0 0.000000 1.185086 1.547623 6 6 0 0.000000 1.505448 -0.539731 7 1 0 0.000000 1.120041 -1.549412 8 1 0 0.000000 2.584984 -0.497862 9 1 0 0.000000 -1.120041 -1.549412 10 1 0 0.000000 -2.584984 -0.497862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335275 0.000000 3 H 2.111795 1.094538 0.000000 4 C 2.490797 1.468371 2.162939 0.000000 5 H 3.405292 2.162939 2.370172 1.094538 0.000000 6 C 3.010895 2.490797 3.405292 1.335275 2.111795 7 H 2.812943 2.801221 3.860730 2.134847 3.097717 8 H 4.090645 3.480729 4.289223 2.126980 2.478653 9 H 1.080738 2.134847 3.097717 2.801221 3.860730 10 H 1.080348 2.126980 2.478653 3.480729 4.289223 6 7 8 9 10 6 C 0.000000 7 H 1.080738 0.000000 8 H 1.080348 1.803279 0.000000 9 H 2.812943 2.240082 3.851359 0.000000 10 H 4.090645 3.851359 5.169967 1.803279 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.505448 -0.510638 2 6 0 0.000000 0.734185 0.579368 3 1 0 0.000000 1.185086 1.576715 4 6 0 0.000000 -0.734185 0.579368 5 1 0 0.000000 -1.185086 1.576715 6 6 0 0.000000 -1.505448 -0.510638 7 1 0 0.000000 -1.120041 -1.520319 8 1 0 0.000000 -2.584984 -0.468770 9 1 0 0.000000 1.120041 -1.520319 10 1 0 0.000000 2.584984 -0.468770 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6999837 5.8657282 4.5705712 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 2.844883737778 -0.964966916782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.000000000000 1.387409515143 1.094845941137 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 0.000000000000 2.239488148691 2.979559513990 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 0.000000000000 -1.387409515143 1.094845941137 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 0.000000000000 -2.239488148691 2.979559513990 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 0.000000000000 -2.844883737778 -0.964966916782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 0.000000000000 -2.116570647657 -2.872987471228 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.000000000000 -4.884910906600 -0.885846188892 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.000000000000 2.116570647657 -2.872987471228 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.000000000000 4.884910906600 -0.885846188892 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7022949709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\Transition part 1\ButadieneOpt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142326324E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=872014. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=3.80D-01 Max=3.51D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.52D-02 Max=2.54D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.70D-03 Max=3.24D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=9.26D-04 Max=3.80D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.46D-05 Max=2.94D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=9.07D-06 Max=3.29D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 15 RMS=7.41D-07 Max=3.22D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 5 RMS=7.70D-08 Max=3.32D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.25D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.03448 -0.94036 -0.80968 -0.67675 -0.62060 Alpha occ. eigenvalues -- -0.55083 -0.52087 -0.45603 -0.43938 -0.43742 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16135 0.18990 0.21343 Alpha virt. eigenvalues -- 0.21559 0.21592 0.23006 0.23272 0.23404 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -1.03448 -0.94036 -0.80968 -0.67675 -0.62060 1 1 C 1S 0.37191 0.47543 0.36563 -0.23637 0.05424 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY -0.11230 -0.02026 0.09066 -0.13515 0.36364 4 1PZ 0.10746 0.10579 -0.14009 0.32952 0.13835 5 2 C 1S 0.50459 0.32707 -0.29119 0.30669 -0.01058 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY -0.05711 0.22295 0.22188 0.16548 0.30702 8 1PZ -0.09627 -0.10781 -0.24412 0.13905 0.30649 9 3 H 1S 0.17939 0.14408 -0.20640 0.26395 0.26162 10 4 C 1S 0.50459 -0.32707 -0.29119 -0.30669 -0.01058 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.05711 0.22295 -0.22188 0.16548 -0.30702 13 1PZ -0.09627 0.10781 -0.24412 -0.13905 0.30649 14 5 H 1S 0.17939 -0.14408 -0.20640 -0.26395 0.26162 15 6 C 1S 0.37191 -0.47543 0.36563 0.23637 0.05424 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.11230 -0.02026 -0.09066 -0.13515 -0.36364 18 1PZ 0.10746 -0.10579 -0.14009 -0.32952 0.13835 19 7 H 1S 0.15108 -0.16813 0.23401 0.26249 -0.14120 20 8 H 1S 0.12401 -0.21220 0.21793 0.19477 0.26267 21 9 H 1S 0.15108 0.16813 0.23401 -0.26249 -0.14120 22 10 H 1S 0.12401 0.21220 0.21793 -0.19477 0.26267 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -0.55083 -0.52087 -0.45603 -0.43938 -0.43742 1 1 C 1S -0.01531 -0.04084 0.03629 0.00191 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.43717 3 1PY -0.11847 0.49594 0.11109 -0.32820 0.00000 4 1PZ 0.44655 0.03446 0.39254 -0.12053 0.00000 5 2 C 1S 0.01044 -0.04930 -0.08357 -0.05114 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.55578 7 1PY 0.29698 0.01398 0.00454 0.42186 0.00000 8 1PZ -0.31281 0.28841 -0.35698 0.14974 0.00000 9 3 H 1S -0.11672 0.16735 -0.31673 0.23572 0.00000 10 4 C 1S 0.01044 0.04930 0.08357 -0.05114 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.55578 12 1PY -0.29698 0.01398 0.00454 -0.42186 0.00000 13 1PZ -0.31281 -0.28841 0.35698 0.14974 0.00000 14 5 H 1S -0.11672 -0.16735 0.31673 0.23572 0.00000 15 6 C 1S -0.01531 0.04084 -0.03629 0.00191 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.43717 17 1PY 0.11847 0.49594 0.11109 0.32820 0.00000 18 1PZ 0.44655 -0.03446 -0.39254 -0.12053 0.00000 19 7 H 1S -0.28168 0.15339 0.28835 0.20865 0.00000 20 8 H 1S -0.08488 -0.33741 -0.11978 -0.27504 0.00000 21 9 H 1S -0.28168 -0.15339 -0.28835 0.20865 0.00000 22 10 H 1S -0.08488 0.33741 0.11978 -0.27504 0.00000 11 12 13 14 15 (A2)--O (B1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- -0.35169 0.01104 0.07396 0.16135 0.18990 1 1 C 1S 0.00000 0.00000 0.00000 0.01003 0.09278 2 1PX 0.56534 0.55578 -0.42472 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.14129 -0.02265 4 1PZ 0.00000 0.00000 0.00000 0.00650 0.32206 5 2 C 1S 0.00000 0.00000 0.00000 -0.27641 0.02225 6 1PX 0.42472 -0.43717 0.56534 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.58434 -0.01552 8 1PZ 0.00000 0.00000 0.00000 0.02490 0.40260 9 3 H 1S 0.00000 0.00000 0.00000 -0.05683 -0.39906 10 4 C 1S 0.00000 0.00000 0.00000 0.27641 0.02225 11 1PX -0.42472 -0.43717 -0.56534 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.58434 0.01552 13 1PZ 0.00000 0.00000 0.00000 -0.02490 0.40260 14 5 H 1S 0.00000 0.00000 0.00000 0.05683 -0.39906 15 6 C 1S 0.00000 0.00000 0.00000 -0.01003 0.09278 16 1PX -0.56534 0.55578 0.42472 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.14129 0.02265 18 1PZ 0.00000 0.00000 0.00000 -0.00650 0.32206 19 7 H 1S 0.00000 0.00000 0.00000 -0.09299 0.24206 20 8 H 1S 0.00000 0.00000 0.00000 0.22256 -0.08058 21 9 H 1S 0.00000 0.00000 0.00000 0.09299 0.24206 22 10 H 1S 0.00000 0.00000 0.00000 -0.22256 -0.08058 16 17 18 19 20 (B2)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 0.21343 0.21559 0.21592 0.23006 0.23272 1 1 C 1S 0.12960 0.16750 -0.11901 0.42480 0.19073 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY -0.16583 -0.16605 0.44916 0.05274 0.37591 4 1PZ -0.08830 0.42942 -0.08710 -0.17519 0.07524 5 2 C 1S -0.34695 -0.30100 0.25729 -0.01775 0.04052 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY -0.00534 -0.15532 0.15997 -0.03860 -0.23892 8 1PZ -0.22291 0.31556 -0.16362 0.14090 -0.13365 9 3 H 1S 0.45284 0.02090 -0.10110 -0.07524 0.15849 10 4 C 1S 0.34695 0.30100 0.25729 -0.01775 -0.04052 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY -0.00534 -0.15532 -0.15997 0.03860 -0.23892 13 1PZ 0.22291 -0.31556 -0.16362 0.14090 0.13365 14 5 H 1S -0.45284 -0.02090 -0.10110 -0.07524 -0.15849 15 6 C 1S -0.12960 -0.16750 -0.11901 0.42480 -0.19073 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY -0.16583 -0.16605 -0.44916 -0.05274 0.37591 18 1PZ 0.08830 -0.42942 -0.08710 -0.17519 -0.07524 19 7 H 1S 0.26180 -0.21267 0.18311 -0.39195 -0.05594 20 8 H 1S -0.06491 0.00047 -0.33793 -0.32423 0.46024 21 9 H 1S -0.26180 0.21267 0.18311 -0.39195 0.05594 22 10 H 1S 0.06491 -0.00047 -0.33793 -0.32423 -0.46024 21 22 (A1)--V (B2)--V Eigenvalues -- 0.23404 0.24474 1 1 C 1S 0.14694 0.36575 2 1PX 0.00000 0.00000 3 1PY 0.14193 -0.08175 4 1PZ 0.30619 -0.16445 5 2 C 1S -0.30126 0.02306 6 1PX 0.00000 0.00000 7 1PY -0.24447 -0.00016 8 1PZ -0.09063 0.30112 9 3 H 1S 0.33534 -0.21771 10 4 C 1S -0.30126 -0.02306 11 1PX 0.00000 0.00000 12 1PY 0.24447 -0.00016 13 1PZ -0.09063 -0.30112 14 5 H 1S 0.33534 0.21771 15 6 C 1S 0.14694 -0.36575 16 1PX 0.00000 0.00000 17 1PY -0.14193 -0.08175 18 1PZ 0.30619 0.16445 19 7 H 1S 0.18399 0.41305 20 8 H 1S -0.24386 0.15258 21 9 H 1S 0.18399 -0.41305 22 10 H 1S -0.24386 -0.15258 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12015 2 1PX 0.00000 1.02145 3 1PY 0.03677 0.00000 1.10358 4 1PZ -0.05114 0.00000 0.05243 1.07860 5 2 C 1S 0.32471 0.00000 -0.30634 0.41107 1.10537 6 1PX 0.00000 0.96616 0.00000 0.00000 0.00000 7 1PY 0.27856 0.00000 -0.10982 0.33480 0.01491 8 1PZ -0.42445 0.00000 0.34963 -0.37451 0.06267 9 3 H 1S -0.00908 0.00000 0.00393 -0.02499 0.56174 10 4 C 1S -0.00325 0.00000 0.02088 0.00644 0.26358 11 1PX 0.00000 0.00571 0.00000 0.00000 0.00000 12 1PY -0.01264 0.00000 0.03205 -0.01329 0.47550 13 1PZ 0.01099 0.00000 0.00255 0.00860 -0.02931 14 5 H 1S 0.03979 0.00000 -0.03296 0.04040 -0.02343 15 6 C 1S -0.01941 0.00000 0.01241 0.00787 -0.00325 16 1PX 0.00000 -0.25699 0.00000 0.00000 0.00000 17 1PY -0.01241 0.00000 0.00432 0.00364 -0.02088 18 1PZ 0.00787 0.00000 -0.00364 -0.02161 0.00644 19 7 H 1S 0.00204 0.00000 -0.01235 0.00034 -0.02034 20 8 H 1S 0.00667 0.00000 -0.00199 -0.00506 0.05298 21 9 H 1S 0.55316 0.00000 -0.31647 -0.74839 0.00424 22 10 H 1S 0.55662 0.00000 0.80868 0.06259 -0.01491 6 7 8 9 10 6 1PX 0.97855 7 1PY 0.00000 0.98044 8 1PZ 0.00000 0.03418 1.04930 9 3 H 1S 0.00000 0.33152 0.73523 0.86234 10 4 C 1S 0.00000 -0.47550 -0.02931 -0.02343 1.10537 11 1PX 0.25699 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 -0.67121 -0.02864 -0.02471 -0.01491 13 1PZ 0.00000 0.02864 0.08299 0.00521 0.06267 14 5 H 1S 0.00000 0.02471 0.00521 -0.01267 0.56174 15 6 C 1S 0.00000 0.01264 0.01099 0.03979 0.32471 16 1PX 0.00571 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.03205 -0.00255 0.03296 0.30634 18 1PZ 0.00000 0.01329 0.00860 0.04040 0.41107 19 7 H 1S 0.00000 0.02744 0.00067 0.00664 0.00424 20 8 H 1S 0.00000 -0.07933 -0.00772 -0.01326 -0.01491 21 9 H 1S 0.00000 -0.01018 0.01696 0.08904 -0.02034 22 10 H 1S 0.00000 0.00203 0.01065 -0.02250 0.05298 11 12 13 14 15 11 1PX 0.97855 12 1PY 0.00000 0.98044 13 1PZ 0.00000 -0.03418 1.04930 14 5 H 1S 0.00000 -0.33152 0.73523 0.86234 15 6 C 1S 0.00000 -0.27856 -0.42445 -0.00908 1.12015 16 1PX 0.96616 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 -0.10982 -0.34963 -0.00393 -0.03677 18 1PZ 0.00000 -0.33480 -0.37451 -0.02499 -0.05114 19 7 H 1S 0.00000 0.01018 0.01696 0.08904 0.55316 20 8 H 1S 0.00000 -0.00203 0.01065 -0.02250 0.55662 21 9 H 1S 0.00000 -0.02744 0.00067 0.00664 0.00204 22 10 H 1S 0.00000 0.07933 -0.00772 -0.01326 0.00667 16 17 18 19 20 16 1PX 1.02145 17 1PY 0.00000 1.10358 18 1PZ 0.00000 -0.05243 1.07860 19 7 H 1S 0.00000 0.31647 -0.74839 0.84848 20 8 H 1S 0.00000 -0.80868 0.06259 -0.00065 0.85174 21 9 H 1S 0.00000 0.01235 0.00034 0.03311 -0.00269 22 10 H 1S 0.00000 0.00199 -0.00506 -0.00269 0.00713 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00065 0.85174 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12015 2 1PX 0.00000 1.02145 3 1PY 0.00000 0.00000 1.10358 4 1PZ 0.00000 0.00000 0.00000 1.07860 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10537 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97855 7 1PY 0.00000 0.98044 8 1PZ 0.00000 0.00000 1.04930 9 3 H 1S 0.00000 0.00000 0.00000 0.86234 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.10537 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 0.97855 12 1PY 0.00000 0.98044 13 1PZ 0.00000 0.00000 1.04930 14 5 H 1S 0.00000 0.00000 0.00000 0.86234 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12015 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.02145 17 1PY 0.00000 1.10358 18 1PZ 0.00000 0.00000 1.07860 19 7 H 1S 0.00000 0.00000 0.00000 0.84848 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.12015 2 1PX 1.02145 3 1PY 1.10358 4 1PZ 1.07860 5 2 C 1S 1.10537 6 1PX 0.97855 7 1PY 0.98044 8 1PZ 1.04930 9 3 H 1S 0.86234 10 4 C 1S 1.10537 11 1PX 0.97855 12 1PY 0.98044 13 1PZ 1.04930 14 5 H 1S 0.86234 15 6 C 1S 1.12015 16 1PX 1.02145 17 1PY 1.10358 18 1PZ 1.07860 19 7 H 1S 0.84848 20 8 H 1S 0.85174 21 9 H 1S 0.84848 22 10 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323774 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113661 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862342 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113661 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862342 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.323774 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.848483 0.000000 0.000000 0.000000 8 H 0.000000 0.851741 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 10 H 0.000000 0.000000 0.000000 0.851741 Mulliken charges: 1 1 C -0.323774 2 C -0.113661 3 H 0.137658 4 C -0.113661 5 H 0.137658 6 C -0.323774 7 H 0.151517 8 H 0.148259 9 H 0.151517 10 H 0.148259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023997 2 C 0.023997 4 C 0.023997 6 C -0.023997 APT charges: 1 1 C -0.417587 2 C -0.088025 3 H 0.148776 4 C -0.088025 5 H 0.148776 6 C -0.417587 7 H 0.158495 8 H 0.198339 9 H 0.158495 10 H 0.198339 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060753 2 C 0.060751 4 C 0.060751 6 C -0.060753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0718 Tot= 0.0718 N-N= 7.070229497088D+01 E-N=-1.145193907056D+02 KE=-1.311521535181D+01 Symmetry A1 KE=-6.605682636759D+00 Symmetry A2 KE=-6.697949076941D-01 Symmetry B1 KE=-8.049090323703D-01 Symmetry B2 KE=-5.034828774985D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -1.034481 -1.014475 2 (B2)--O -0.940361 -0.918025 3 (A1)--O -0.809682 -0.795614 4 (B2)--O -0.676746 -0.666284 5 (A1)--O -0.620600 -0.584004 6 (A1)--O -0.550830 -0.482139 7 (B2)--O -0.520867 -0.489594 8 (B2)--O -0.456033 -0.443510 9 (A1)--O -0.439376 -0.426609 10 (B1)--O -0.437416 -0.402455 11 (A2)--O -0.351686 -0.334897 12 (B1)--V 0.011040 -0.246701 13 (A2)--V 0.073959 -0.204910 14 (B2)--V 0.161351 -0.165073 15 (A1)--V 0.189902 -0.192042 16 (B2)--V 0.213430 -0.227051 17 (B2)--V 0.215587 -0.130205 18 (A1)--V 0.215921 -0.165463 19 (A1)--V 0.230059 -0.221625 20 (B2)--V 0.232716 -0.178859 21 (A1)--V 0.234041 -0.179215 22 (B2)--V 0.244743 -0.191823 Total kinetic energy from orbitals=-1.311521535181D+01 Exact polarizability: 6.697 0.000 52.695 0.000 0.000 38.972 Approx polarizability: 4.226 0.000 31.946 0.000 0.000 31.706 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -83.5778 -4.0569 -3.8543 -2.6557 -0.0009 0.0236 Low frequencies --- 0.1711 283.3799 479.0676 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.0239750 1.6625644 1.5552350 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 A2 A1 B1 Frequencies -- -83.5771 283.3799 479.0676 Red. masses -- 1.5043 2.5504 1.1348 Frc consts -- 0.0062 0.1207 0.1535 IR Inten -- 0.0000 0.5852 7.9492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.24 0.07 -0.04 0.00 0.00 2 6 0.13 0.00 0.00 0.00 0.00 -0.10 0.07 0.00 0.00 3 1 0.50 0.00 0.00 0.00 -0.11 -0.03 -0.22 0.00 0.00 4 6 -0.13 0.00 0.00 0.00 0.00 -0.10 0.07 0.00 0.00 5 1 -0.50 0.00 0.00 0.00 0.11 -0.03 -0.22 0.00 0.00 6 6 0.08 0.00 0.00 0.00 -0.24 0.07 -0.04 0.00 0.00 7 1 0.46 0.00 0.00 0.00 -0.49 -0.02 0.39 0.00 0.00 8 1 -0.11 0.00 0.00 0.00 -0.23 0.35 -0.54 0.00 0.00 9 1 -0.46 0.00 0.00 0.00 0.49 -0.02 0.39 0.00 0.00 10 1 0.11 0.00 0.00 0.00 0.23 0.35 -0.54 0.00 0.00 4 5 6 B2 A2 A1 Frequencies -- 559.1953 680.6466 910.4885 Red. masses -- 2.3530 1.3048 1.5078 Frc consts -- 0.4335 0.3562 0.7364 IR Inten -- 0.1816 0.0000 4.4462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.06 0.01 0.00 0.00 0.00 -0.12 -0.02 2 6 0.00 0.13 0.19 -0.12 0.00 0.00 0.00 -0.08 -0.01 3 1 0.00 0.04 0.20 -0.12 0.00 0.00 0.00 0.03 -0.05 4 6 0.00 0.13 -0.19 0.12 0.00 0.00 0.00 0.08 -0.01 5 1 0.00 0.04 -0.20 0.12 0.00 0.00 0.00 -0.03 -0.05 6 6 0.00 -0.08 -0.06 -0.01 0.00 0.00 0.00 0.12 -0.02 7 1 0.00 -0.48 -0.19 0.40 0.00 0.00 0.00 -0.37 -0.16 8 1 0.00 -0.08 0.35 -0.56 0.00 0.00 0.00 0.11 0.55 9 1 0.00 -0.48 0.19 -0.40 0.00 0.00 0.00 0.37 -0.16 10 1 0.00 -0.08 -0.35 0.56 0.00 0.00 0.00 -0.11 0.55 7 8 9 B1 A2 A2 Frequencies -- 937.4475 985.3613 1042.0256 Red. masses -- 1.1598 1.4443 1.3552 Frc consts -- 0.6005 0.8262 0.8670 IR Inten -- 40.4984 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 2 6 -0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 3 1 0.62 0.00 0.00 0.66 0.00 0.00 -0.02 0.00 0.00 4 6 -0.08 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 5 1 0.62 0.00 0.00 -0.66 0.00 0.00 0.02 0.00 0.00 6 6 0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 7 1 0.25 0.00 0.00 -0.20 0.00 0.00 0.51 0.00 0.00 8 1 -0.21 0.00 0.00 0.06 0.00 0.00 0.48 0.00 0.00 9 1 0.25 0.00 0.00 0.20 0.00 0.00 -0.51 0.00 0.00 10 1 -0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 0.00 0.00 10 11 12 B2 B1 A1 Frequencies -- 1043.8309 1048.9659 1132.8254 Red. masses -- 1.5816 1.3259 1.7285 Frc consts -- 1.0153 0.8596 1.3069 IR Inten -- 28.3923 157.4869 0.2427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.04 0.12 0.00 0.00 0.00 0.02 -0.07 2 6 0.00 0.07 0.08 -0.03 0.00 0.00 0.00 0.14 0.09 3 1 0.00 0.23 -0.01 -0.05 0.00 0.00 0.00 0.57 -0.13 4 6 0.00 0.07 -0.08 -0.03 0.00 0.00 0.00 -0.14 0.09 5 1 0.00 0.23 0.01 -0.05 0.00 0.00 0.00 -0.57 -0.13 6 6 0.00 -0.12 0.04 0.12 0.00 0.00 0.00 -0.02 -0.07 7 1 0.00 0.37 0.17 -0.51 0.00 0.00 0.00 -0.31 -0.15 8 1 0.00 -0.09 -0.50 -0.47 0.00 0.00 0.00 -0.04 0.02 9 1 0.00 0.37 -0.17 -0.51 0.00 0.00 0.00 0.31 -0.15 10 1 0.00 -0.09 0.50 -0.47 0.00 0.00 0.00 0.04 0.02 13 14 15 B2 A1 B2 Frequencies -- 1268.5350 1299.3994 1330.8798 Red. masses -- 1.1188 1.2655 1.1002 Frc consts -- 1.0607 1.2589 1.1482 IR Inten -- 0.5129 0.0110 10.2146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 0.00 0.02 0.05 0.00 0.02 -0.04 2 6 0.00 -0.04 -0.02 0.00 -0.08 -0.05 0.00 0.03 -0.03 3 1 0.00 0.58 -0.28 0.00 0.52 -0.30 0.00 -0.19 0.07 4 6 0.00 -0.04 0.02 0.00 0.08 -0.05 0.00 0.03 0.03 5 1 0.00 0.58 0.28 0.00 -0.52 -0.30 0.00 -0.19 -0.07 6 6 0.00 0.01 -0.06 0.00 -0.02 0.05 0.00 0.02 0.04 7 1 0.00 -0.22 -0.14 0.00 0.31 0.16 0.00 -0.45 -0.14 8 1 0.00 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.49 9 1 0.00 -0.22 0.14 0.00 -0.31 0.16 0.00 -0.45 0.14 10 1 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.49 16 17 18 A1 A1 B2 Frequencies -- 1351.5451 1774.7209 1778.3224 Red. masses -- 1.2904 9.0298 8.1748 Frc consts -- 1.3888 16.7566 15.2318 IR Inten -- 31.9902 0.2066 0.1430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 2 6 0.00 -0.09 -0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 3 1 0.00 0.11 -0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 4 6 0.00 0.09 -0.01 0.00 0.36 0.30 0.00 0.25 0.35 5 1 0.00 -0.11 -0.08 0.00 0.03 0.22 0.00 -0.29 0.05 6 6 0.00 0.02 0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 7 1 0.00 -0.42 -0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 8 1 0.00 0.01 -0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 9 1 0.00 0.42 -0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 10 1 0.00 -0.01 -0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 19 20 21 B2 A1 B2 Frequencies -- 2719.7531 2722.3371 2744.9027 Red. masses -- 1.0799 1.0849 1.0819 Frc consts -- 4.7064 4.7371 4.8028 IR Inten -- 31.9544 1.2873 47.8573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.00 0.04 0.03 0.00 0.03 0.02 2 6 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.02 0.04 3 1 0.00 0.16 0.36 0.00 0.13 0.28 0.00 -0.24 -0.54 4 6 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 0.02 -0.04 5 1 0.00 0.16 -0.36 0.00 -0.13 0.28 0.00 -0.24 0.54 6 6 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 0.03 -0.02 7 1 0.00 -0.13 0.42 0.00 0.14 -0.44 0.00 -0.07 0.24 8 1 0.00 -0.39 -0.01 0.00 0.43 0.01 0.00 -0.30 -0.01 9 1 0.00 -0.13 -0.42 0.00 -0.14 -0.44 0.00 -0.07 -0.24 10 1 0.00 -0.39 0.01 0.00 -0.43 0.01 0.00 -0.30 0.01 22 23 24 A1 B2 A1 Frequencies -- 2754.4095 2782.7846 2789.3385 Red. masses -- 1.0849 1.0553 1.0544 Frc consts -- 4.8493 4.8147 4.8335 IR Inten -- 134.3457 142.0109 73.7946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 0.03 -0.04 0.00 0.03 -0.04 2 6 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.26 0.58 0.00 0.02 0.04 0.00 0.01 0.02 4 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.26 0.58 0.00 0.02 -0.04 0.00 -0.01 0.02 6 6 0.00 0.02 -0.02 0.00 0.03 0.04 0.00 -0.03 -0.04 7 1 0.00 -0.06 0.20 0.00 0.18 -0.46 0.00 -0.17 0.46 8 1 0.00 -0.22 0.00 0.00 -0.51 0.02 0.00 0.51 -0.02 9 1 0.00 0.06 0.20 0.00 0.18 0.46 0.00 0.17 0.46 10 1 0.00 0.22 0.00 0.00 -0.51 -0.02 0.00 -0.51 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.18563 307.67556 394.86120 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99344 0.28151 0.21935 Rotational constants (GHZ): 20.69998 5.86573 4.57057 1 imaginary frequencies ignored. Zero-point vibrational energy 205878.3 (Joules/Mol) 49.20609 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.72 689.27 804.56 979.30 1309.99 (Kelvin) 1348.78 1417.71 1499.24 1501.84 1509.23 1629.88 1825.14 1869.54 1914.84 1944.57 2553.42 2558.61 3913.11 3916.83 3949.30 3962.98 4003.80 4013.23 Zero-point correction= 0.078415 (Hartree/Particle) Thermal correction to Energy= 0.082532 Thermal correction to Enthalpy= 0.083476 Thermal correction to Gibbs Free Energy= 0.052965 Sum of electronic and zero-point Energies= 0.125329 Sum of electronic and thermal Energies= 0.129446 Sum of electronic and thermal Enthalpies= 0.130390 Sum of electronic and thermal Free Energies= 0.099879 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.154 64.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.498 Vibrational 50.012 8.192 3.835 Vibration 1 0.682 1.704 1.513 Vibration 2 0.835 1.296 0.713 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.434467D-24 -24.362044 -56.095678 Total V=0 0.508428D+12 11.706230 26.954590 Vib (Bot) 0.151021D-35 -35.820963 -82.480816 Vib (Bot) 1 0.677244D+00 -0.169255 -0.389723 Vib (Bot) 2 0.349388D+00 -0.456692 -1.051573 Vib (Bot) 3 0.278157D+00 -0.555710 -1.279569 Vib (V=0) 0.176730D+01 0.247310 0.569452 Vib (V=0) 1 0.134182D+01 0.127694 0.294026 Vib (V=0) 2 0.110998D+01 0.045314 0.104339 Vib (V=0) 3 0.107216D+01 0.030261 0.069679 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184208D+05 4.265308 9.821234 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000033642 -0.000051845 2 6 0.000000000 0.000026206 -0.000016673 3 1 0.000000000 -0.000005160 0.000025631 4 6 0.000000000 -0.000026206 -0.000016673 5 1 0.000000000 0.000005160 0.000025631 6 6 0.000000000 0.000033642 -0.000051845 7 1 0.000000000 -0.000023901 0.000008839 8 1 0.000000000 0.000004682 0.000034048 9 1 0.000000000 0.000023901 0.000008839 10 1 0.000000000 -0.000004682 0.000034048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051845 RMS 0.000022058 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040376 RMS 0.000016823 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. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04661 0.04661 0.08556 0.08612 0.10518 Eigenvalues --- 0.10522 0.11165 0.11552 0.13749 0.16959 Eigenvalues --- 0.26848 0.26926 0.27689 0.27896 0.28080 Eigenvalues --- 0.28150 0.43041 0.77076 0.78367 Eigenvalue 1 is -9.50D-04 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D11 1 -0.51730 -0.49949 -0.49949 -0.48168 -0.02240 D1 D12 D3 D4 D10 1 -0.02240 -0.01128 -0.01128 0.00753 0.00753 Angle between quadratic step and forces= 20.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028182 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52330 0.00002 0.00000 0.00004 0.00004 2.52334 R2 2.04230 0.00000 0.00000 -0.00002 -0.00002 2.04228 R3 2.04156 0.00001 0.00000 0.00002 0.00002 2.04158 R4 2.06838 0.00003 0.00000 0.00012 0.00012 2.06849 R5 2.77482 -0.00001 0.00000 -0.00006 -0.00006 2.77476 R6 2.06838 0.00003 0.00000 0.00012 0.00012 2.06849 R7 2.52330 0.00002 0.00000 0.00004 0.00004 2.52334 R8 2.04230 0.00000 0.00000 -0.00002 -0.00002 2.04228 R9 2.04156 0.00001 0.00000 0.00002 0.00002 2.04158 A1 2.16116 -0.00001 0.00000 -0.00017 -0.00017 2.16099 A2 2.14782 -0.00003 0.00000 -0.00032 -0.00032 2.14751 A3 1.97420 0.00004 0.00000 0.00048 0.00048 1.97469 A4 2.10120 -0.00001 0.00000 -0.00005 -0.00005 2.10116 A5 2.18659 0.00003 0.00000 0.00017 0.00017 2.18676 A6 1.99540 -0.00002 0.00000 -0.00012 -0.00012 1.99527 A7 1.99540 -0.00002 0.00000 -0.00012 -0.00012 1.99527 A8 2.18659 0.00003 0.00000 0.00017 0.00017 2.18676 A9 2.10120 -0.00001 0.00000 -0.00005 -0.00005 2.10116 A10 2.16116 -0.00001 0.00000 -0.00017 -0.00017 2.16099 A11 2.14782 -0.00003 0.00000 -0.00032 -0.00032 2.14751 A12 1.97420 0.00004 0.00000 0.00048 0.00048 1.97469 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000836 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-4.175398D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0803 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4684 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0945 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3353 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0807 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,9) 123.8253 -DE/DX = 0.0 ! ! A2 A(2,1,10) 123.0613 -DE/DX = 0.0 ! ! A3 A(9,1,10) 113.1135 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.39 -DE/DX = 0.0 ! ! A5 A(1,2,4) 125.2823 -DE/DX = 0.0 ! ! A6 A(3,2,4) 114.3277 -DE/DX = 0.0 ! ! A7 A(2,4,5) 114.3277 -DE/DX = 0.0 ! ! A8 A(2,4,6) 125.2823 -DE/DX = 0.0 ! ! A9 A(5,4,6) 120.39 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.8253 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.0613 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.1135 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D7 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D8 D(3,2,4,6) 180.0 -DE/DX = 0.0 ! ! D9 D(2,4,6,7) 0.0 -DE/DX = 0.0 ! ! D10 D(2,4,6,8) 180.0 -DE/DX = 0.0 ! ! D11 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D12 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RPM6|ZDO|C4H6|MHB314|08-Mar-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.,-1.5054476351,-0.5397309138|C,0.,-0.734185494 4,0.5502751045|H,0.,-1.1850860872,1.547622572|C,0.,0.7341854944,0.5502 751045|H,0.,1.1850860872,1.547622572|C,0.,1.5054476351,-0.5397309138|H ,0.,1.1200409471,-1.5494119048|H,0.,2.5849835178,-0.4978620279|H,0.,-1 .1200409471,-1.5494119048|H,0.,-2.5849835178,-0.4978620279||Version=EM 64W-G09RevD.01|State=1-A1|HF=0.0469142|RMSD=5.808e-010|RMSF=2.206e-005 |ZeroPoint=0.0784149|Thermal=0.0825319|Dipole=0.,0.,0.0282418|DipoleDe riv=-0.4019339,0.,0.,0.,-0.498621,0.00975,0.,-0.0585952,-0.3522054,-0. 12054,0.,0.,0.,0.0466518,-0.0484103,0.,-0.0765923,-0.1901883,0.1563597 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 12:36:42 2017.