Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7764. 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 20-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\B utadiene\Min\Butadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq rpm6 scrf=check guess=tcheck geom=connectivity integral=gri d=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,40=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=3900000,70=2,71=1,75=-5,116=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1/2; 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=3900000,70=5,71=1,75=-5,116=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 -0.73418 0.57923 0. H -1.1851 1.57684 0.00001 C 0.73418 0.57923 0. H 1.1851 1.57684 -0.00001 C 1.50569 -0.51065 0. H 1.12017 -1.52024 0.00001 H 2.58521 -0.46808 0. C -1.50569 -0.51065 0. H -1.12017 -1.52024 -0.00001 H -2.58521 -0.46808 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 estimate D2E/DX2 ! ! R2 R(1,3) 1.4684 estimate D2E/DX2 ! ! R3 R(1,8) 1.3353 estimate D2E/DX2 ! ! R4 R(3,4) 1.0948 estimate D2E/DX2 ! ! R5 R(3,5) 1.3353 estimate D2E/DX2 ! ! R6 R(5,6) 1.0807 estimate D2E/DX2 ! ! R7 R(5,7) 1.0804 estimate D2E/DX2 ! ! R8 R(8,9) 1.0807 estimate D2E/DX2 ! ! R9 R(8,10) 1.0804 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.3233 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.3824 estimate D2E/DX2 ! ! A3 A(3,1,8) 125.2944 estimate D2E/DX2 ! ! A4 A(1,3,4) 114.3233 estimate D2E/DX2 ! ! A5 A(1,3,5) 125.2944 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.3824 estimate D2E/DX2 ! ! A7 A(3,5,6) 123.8061 estimate D2E/DX2 ! ! A8 A(3,5,7) 123.0364 estimate D2E/DX2 ! ! A9 A(6,5,7) 113.1575 estimate D2E/DX2 ! ! A10 A(1,8,9) 123.8061 estimate D2E/DX2 ! ! A11 A(1,8,10) 123.0364 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1575 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0006 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9995 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 179.9995 estimate D2E/DX2 ! ! D4 D(8,1,3,5) -0.0003 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -179.9999 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 0.0001 estimate D2E/DX2 ! ! D7 D(3,1,8,9) -0.0001 estimate D2E/DX2 ! ! D8 D(3,1,8,10) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,6) -0.0001 estimate D2E/DX2 ! ! D10 D(1,3,5,7) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -179.9999 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 0.0001 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 -0.734175 0.579225 0.000001 2 1 0 -1.185103 1.576839 0.000007 3 6 0 0.734175 0.579225 -0.000001 4 1 0 1.185103 1.576839 -0.000007 5 6 0 1.505685 -0.510645 0.000001 6 1 0 1.120168 -1.520239 0.000006 7 1 0 2.585214 -0.468080 -0.000001 8 6 0 -1.505685 -0.510645 -0.000001 9 1 0 -1.120168 -1.520239 -0.000006 10 1 0 -2.585214 -0.468080 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094792 0.000000 3 C 1.468350 2.163068 0.000000 4 H 2.163068 2.370206 1.094792 0.000000 5 C 2.490941 3.405573 1.335307 2.111957 0.000000 6 H 2.801131 3.860850 2.134652 3.097759 1.080696 7 H 3.480688 4.289171 2.126780 2.478307 1.080368 8 C 1.335307 2.111957 2.490941 3.405573 3.011370 9 H 2.134652 3.097759 2.801131 3.860850 2.813252 10 H 2.126780 2.478307 3.480688 4.289171 4.091120 6 7 8 9 10 6 H 0.000000 7 H 1.803718 0.000000 8 C 2.813252 4.091120 0.000000 9 H 2.240336 3.851869 1.080696 0.000000 10 H 3.851869 5.170428 1.080368 1.803718 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 -0.734175 0.579225 2 1 0 0.000007 -1.185103 1.576839 3 6 0 -0.000001 0.734175 0.579225 4 1 0 -0.000007 1.185103 1.576839 5 6 0 0.000001 1.505685 -0.510645 6 1 0 0.000006 1.120168 -1.520239 7 1 0 -0.000001 2.585214 -0.468080 8 6 0 -0.000001 -1.505685 -0.510645 9 1 0 -0.000006 -1.120168 -1.520239 10 1 0 0.000001 -2.585214 -0.468080 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040179 5.8643777 4.5699478 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000001889726 -1.387389683611 1.094576619321 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 H2 Shell 2 S 6 bf 5 - 5 0.000013228083 -2.239520109261 2.979793865653 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 C3 Shell 3 SP 6 bf 6 - 9 -0.000001889726 1.387389683611 1.094576619321 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 H4 Shell 4 S 6 bf 10 - 10 -0.000013228083 2.239520109261 2.979793865653 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 C5 Shell 5 SP 6 bf 11 - 14 0.000001889726 2.845332292394 -0.964979201127 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 H6 Shell 6 S 6 bf 15 - 15 0.000011338357 2.116810742822 -2.872835366532 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 H7 Shell 7 S 6 bf 16 - 16 -0.000001889726 4.885346454902 -0.884543008281 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 C8 Shell 8 SP 6 bf 17 - 20 -0.000001889726 -2.845332292394 -0.964979201127 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 H9 Shell 9 S 6 bf 21 - 21 -0.000011338357 -2.116810742822 -2.872835366532 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 0.000001889726 -4.885346454902 -0.884543008281 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 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7005916874 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\Butadiene\Min\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.500000 -0.500000 -0.500000 -0.500000 Ang=-120.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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) = 0.469142394076E-01 A.U. after 3 cycles NFock= 2 Conv=0.00D+00 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.50457 -0.32705 -0.29127 -0.30670 -0.01055 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.05708 0.22296 -0.22201 0.16550 -0.30703 4 1PZ -0.09629 0.10782 -0.24409 -0.13906 0.30637 5 2 H 1S 0.17933 -0.14402 -0.20638 -0.26393 0.26154 6 3 C 1S 0.50457 0.32705 -0.29127 0.30670 -0.01055 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY -0.05708 0.22296 0.22201 0.16550 0.30703 9 1PZ -0.09629 -0.10782 -0.24409 0.13906 0.30637 10 4 H 1S 0.17933 0.14402 -0.20638 0.26393 0.26154 11 5 C 1S 0.37194 0.47545 0.36561 -0.23637 0.05422 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY -0.11231 -0.02031 0.09068 -0.13514 0.36357 14 1PZ 0.10744 0.10579 -0.14002 0.32955 0.13869 15 6 H 1S 0.15112 0.16815 0.23396 -0.26254 -0.14142 16 7 H 1S 0.12404 0.21220 0.21788 -0.19465 0.26267 17 8 C 1S 0.37194 -0.47545 0.36561 0.23637 0.05422 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.11231 -0.02031 -0.09068 -0.13514 -0.36357 20 1PZ 0.10744 -0.10579 -0.14002 -0.32955 0.13869 21 9 H 1S 0.15112 -0.16815 0.23396 0.26254 -0.14142 22 10 H 1S 0.12404 -0.21220 0.21788 0.19465 0.26267 6 7 8 9 10 O O O O O Eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S 0.01049 0.04943 0.08355 0.05111 0.00000 2 1PX 0.00000 0.00000 0.00001 0.00000 0.55578 3 1PY -0.29680 0.01394 0.00451 0.42190 0.00000 4 1PZ -0.31293 -0.28805 0.35727 -0.14983 -0.00001 5 2 H 1S -0.11685 -0.16703 0.31695 -0.23579 -0.00001 6 3 C 1S 0.01049 -0.04943 -0.08355 0.05111 0.00000 7 1PX 0.00000 0.00000 0.00001 0.00000 0.55578 8 1PY 0.29680 0.01394 0.00451 -0.42190 0.00000 9 1PZ -0.31293 0.28805 -0.35727 -0.14983 0.00001 10 4 H 1S -0.11685 0.16703 -0.31695 -0.23579 0.00001 11 5 C 1S -0.01543 -0.04072 0.03631 -0.00189 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.43716 13 1PY -0.11875 0.49605 0.11054 0.32813 0.00000 14 1PZ 0.44648 0.03489 0.39248 0.12051 0.00000 15 6 H 1S -0.28163 -0.15363 -0.28817 -0.20858 0.00000 16 7 H 1S -0.08498 0.33756 0.11951 0.27502 0.00000 17 8 C 1S -0.01543 0.04072 -0.03631 -0.00189 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.43716 19 1PY 0.11875 0.49605 0.11054 -0.32813 0.00000 20 1PZ 0.44648 -0.03489 -0.39248 0.12051 0.00000 21 9 H 1S -0.28163 0.15363 0.28817 -0.20858 0.00000 22 10 H 1S -0.08498 -0.33756 -0.11951 0.27502 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 0.27643 0.02242 2 1PX -0.42472 -0.43716 0.56535 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.58436 0.01537 4 1PZ 0.00000 0.00000 0.00000 -0.02499 0.40276 5 2 H 1S 0.00000 0.00000 0.00000 0.05688 -0.39937 6 3 C 1S 0.00000 0.00000 0.00000 -0.27643 0.02242 7 1PX 0.42472 -0.43716 -0.56535 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.58436 -0.01537 9 1PZ 0.00000 0.00000 0.00000 0.02499 0.40276 10 4 H 1S 0.00000 0.00000 0.00000 -0.05688 -0.39937 11 5 C 1S 0.00000 0.00000 0.00000 0.01008 0.09272 12 1PX 0.56535 0.55578 0.42472 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.14126 -0.02299 14 1PZ 0.00000 0.00000 0.00000 0.00649 0.32176 15 6 H 1S 0.00000 0.00000 0.00000 0.09287 0.24176 16 7 H 1S 0.00000 0.00000 0.00000 -0.22256 -0.08029 17 8 C 1S 0.00000 0.00000 0.00000 -0.01008 0.09272 18 1PX -0.56535 0.55578 -0.42472 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.14126 0.02299 20 1PZ 0.00000 0.00000 0.00000 -0.00649 0.32176 21 9 H 1S 0.00000 0.00000 0.00000 -0.09287 0.24176 22 10 H 1S 0.00000 0.00000 0.00000 0.22256 -0.08029 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S -0.34827 0.29948 0.25766 -0.01751 0.04059 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00632 -0.15502 -0.16027 0.03833 0.23903 4 1PZ -0.22197 -0.31661 -0.16308 0.14133 -0.13288 5 2 H 1S 0.45334 -0.01870 -0.10181 -0.07578 0.15786 6 3 C 1S 0.34827 -0.29948 0.25766 -0.01751 -0.04059 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00632 -0.15502 0.16027 -0.03833 0.23903 9 1PZ 0.22197 0.31661 -0.16308 0.14133 0.13288 10 4 H 1S -0.45334 0.01870 -0.10181 -0.07578 -0.15786 11 5 C 1S -0.13020 0.16656 -0.11839 0.42466 -0.19101 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.16608 -0.16580 0.44910 0.05160 -0.37584 14 1PZ 0.08610 0.42976 -0.08762 -0.17574 -0.07586 15 6 H 1S 0.26033 0.21392 0.18221 -0.39278 -0.05622 16 7 H 1S -0.06455 -0.00020 -0.33821 -0.32304 0.46042 17 8 C 1S 0.13020 -0.16656 -0.11839 0.42466 0.19101 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.16608 -0.16580 -0.44910 -0.05160 -0.37584 20 1PZ -0.08610 -0.42976 -0.08762 -0.17574 0.07586 21 9 H 1S -0.26033 -0.21392 0.18221 -0.39278 0.05622 22 10 H 1S 0.06455 0.00020 -0.33821 -0.32304 -0.46042 21 22 V V Eigenvalues -- 0.23402 0.24473 1 1 C 1S -0.30091 0.02263 2 1PX 0.00000 0.00000 3 1PY 0.24436 0.00021 4 1PZ -0.09016 0.30104 5 2 H 1S 0.33465 -0.21732 6 3 C 1S -0.30091 -0.02263 7 1PX 0.00000 0.00000 8 1PY -0.24436 0.00021 9 1PZ -0.09016 -0.30104 10 4 H 1S 0.33465 0.21732 11 5 C 1S 0.14786 -0.36582 12 1PX 0.00000 0.00000 13 1PY 0.14257 0.08222 14 1PZ 0.30604 0.16446 15 6 H 1S 0.18353 0.41333 16 7 H 1S -0.24514 0.15220 17 8 C 1S 0.14786 0.36582 18 1PX 0.00000 0.00000 19 1PY -0.14257 0.08222 20 1PZ 0.30604 -0.16446 21 9 H 1S 0.18353 -0.41333 22 10 H 1S -0.24514 -0.15220 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX 0.00000 0.97856 3 1PY -0.01492 0.00000 0.98043 4 1PZ 0.06267 0.00000 -0.03418 1.04933 5 2 H 1S 0.56166 0.00000 -0.33148 0.73531 0.86232 6 3 C 1S 0.26362 0.00000 0.47552 -0.02934 -0.02344 7 1PX 0.00000 0.25702 0.00000 0.00000 0.00000 8 1PY -0.47552 0.00000 -0.67116 0.02866 0.02472 9 1PZ -0.02934 0.00000 -0.02866 0.08301 0.00522 10 4 H 1S -0.02344 0.00000 -0.02472 0.00522 -0.01269 11 5 C 1S -0.00325 0.00000 -0.01264 0.01100 0.03979 12 1PX 0.00000 0.00570 0.00000 0.00000 0.00000 13 1PY 0.02089 0.00000 0.03207 0.00253 -0.03298 14 1PZ 0.00643 0.00000 -0.01330 0.00860 0.04040 15 6 H 1S -0.02032 0.00000 -0.02741 0.00067 0.00664 16 7 H 1S 0.05298 0.00000 0.07932 -0.00771 -0.01326 17 8 C 1S 0.32466 0.00000 -0.27858 -0.42433 -0.00909 18 1PX 0.00000 0.96615 0.00000 0.00000 0.00000 19 1PY 0.30647 0.00000 -0.10998 -0.34971 -0.00393 20 1PZ 0.41106 0.00000 -0.33484 -0.37441 -0.02501 21 9 H 1S 0.00425 0.00000 0.01018 0.01692 0.08904 22 10 H 1S -0.01490 0.00000 -0.00206 0.01065 -0.02250 6 7 8 9 10 6 3 C 1S 1.10542 7 1PX 0.00000 0.97856 8 1PY 0.01492 0.00000 0.98043 9 1PZ 0.06267 0.00000 0.03418 1.04933 10 4 H 1S 0.56166 0.00000 0.33148 0.73531 0.86232 11 5 C 1S 0.32466 0.00000 0.27858 -0.42433 -0.00909 12 1PX 0.00000 0.96615 0.00000 0.00000 0.00000 13 1PY -0.30647 0.00000 -0.10998 0.34971 0.00393 14 1PZ 0.41106 0.00000 0.33484 -0.37441 -0.02501 15 6 H 1S 0.00425 0.00000 -0.01018 0.01692 0.08904 16 7 H 1S -0.01490 0.00000 0.00206 0.01065 -0.02250 17 8 C 1S -0.00325 0.00000 0.01264 0.01100 0.03979 18 1PX 0.00000 0.00570 0.00000 0.00000 0.00000 19 1PY -0.02089 0.00000 0.03207 -0.00253 0.03298 20 1PZ 0.00643 0.00000 0.01330 0.00860 0.04040 21 9 H 1S -0.02032 0.00000 0.02741 0.00067 0.00664 22 10 H 1S 0.05298 0.00000 -0.07932 -0.00771 -0.01326 11 12 13 14 15 11 5 C 1S 1.12018 12 1PX 0.00000 1.02144 13 1PY 0.03682 0.00000 1.10351 14 1PZ -0.05118 0.00000 0.05238 1.07861 15 6 H 1S 0.55322 0.00000 -0.31633 -0.74841 0.84848 16 7 H 1S 0.55666 0.00000 0.80863 0.06287 -0.00074 17 8 C 1S -0.01940 0.00000 0.01241 0.00787 0.00204 18 1PX 0.00000 -0.25702 0.00000 0.00000 0.00000 19 1PY -0.01241 0.00000 0.00432 0.00364 0.01234 20 1PZ 0.00787 0.00000 -0.00364 -0.02159 0.00034 21 9 H 1S 0.00204 0.00000 -0.01234 0.00034 0.03309 22 10 H 1S 0.00667 0.00000 -0.00198 -0.00507 -0.00268 16 17 18 19 20 16 7 H 1S 0.85173 17 8 C 1S 0.00667 1.12018 18 1PX 0.00000 0.00000 1.02144 19 1PY 0.00198 -0.03682 0.00000 1.10351 20 1PZ -0.00507 -0.05118 0.00000 -0.05238 1.07861 21 9 H 1S -0.00268 0.55322 0.00000 0.31633 -0.74841 22 10 H 1S 0.00713 0.55666 0.00000 -0.80863 0.06287 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00074 0.85173 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX 0.00000 0.97856 3 1PY 0.00000 0.00000 0.98043 4 1PZ 0.00000 0.00000 0.00000 1.04933 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 3 C 1S 1.10542 7 1PX 0.00000 0.97856 8 1PY 0.00000 0.00000 0.98043 9 1PZ 0.00000 0.00000 0.00000 1.04933 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 5 C 1S 1.12018 12 1PX 0.00000 1.02144 13 1PY 0.00000 0.00000 1.10351 14 1PZ 0.00000 0.00000 0.00000 1.07861 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 7 H 1S 0.85173 17 8 C 1S 0.00000 1.12018 18 1PX 0.00000 0.00000 1.02144 19 1PY 0.00000 0.00000 0.00000 1.10351 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07861 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 0.85173 Gross orbital populations: 1 1 1 C 1S 1.10542 2 1PX 0.97856 3 1PY 0.98043 4 1PZ 1.04933 5 2 H 1S 0.86232 6 3 C 1S 1.10542 7 1PX 0.97856 8 1PY 0.98043 9 1PZ 1.04933 10 4 H 1S 0.86232 11 5 C 1S 1.12018 12 1PX 1.02144 13 1PY 1.10351 14 1PZ 1.07861 15 6 H 1S 0.84848 16 7 H 1S 0.85173 17 8 C 1S 1.12018 18 1PX 1.02144 19 1PY 1.10351 20 1PZ 1.07861 21 9 H 1S 0.84848 22 10 H 1S 0.85173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113730 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113730 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323740 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848475 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851730 0.000000 0.000000 0.000000 8 C 0.000000 4.323740 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.113730 2 H 0.137675 3 C -0.113730 4 H 0.137675 5 C -0.323740 6 H 0.151525 7 H 0.148270 8 C -0.323740 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023946 3 C 0.023946 5 C -0.023946 8 C -0.023946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0732 Tot= 0.0732 N-N= 7.070059168740D+01 E-N=-1.145166646162D+02 KE=-1.311494818021D+01 Symmetry A KE=-7.275298604655D+00 Symmetry B KE=-5.839649575555D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034433 -1.014434 2 O -0.940362 -0.918025 3 O -0.809634 -0.795560 4 O -0.676662 -0.666207 5 O -0.620607 -0.584028 6 O -0.550785 -0.482111 7 O -0.520898 -0.489662 8 O -0.456013 -0.443481 9 O -0.439392 -0.426621 10 O -0.437407 -0.402449 11 O -0.351677 -0.334895 12 V 0.011033 -0.246705 13 V 0.073961 -0.204910 14 V 0.161368 -0.165058 15 V 0.189868 -0.192092 16 V 0.213389 -0.227183 17 V 0.215571 -0.130116 18 V 0.215923 -0.165454 19 V 0.230048 -0.221607 20 V 0.232714 -0.178880 21 V 0.234021 -0.179247 22 V 0.244735 -0.191822 Total kinetic energy from orbitals=-1.311494818021D+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 -0.000020481 0.000079770 0.000000350 2 1 0.000047679 -0.000084973 -0.000000087 3 6 0.000020481 0.000079770 -0.000000350 4 1 -0.000047679 -0.000084973 0.000000087 5 6 -0.000018603 0.000042240 0.000000160 6 1 0.000013464 -0.000021021 -0.000000010 7 1 -0.000006137 -0.000016016 -0.000000026 8 6 0.000018603 0.000042240 -0.000000160 9 1 -0.000013464 -0.000021021 0.000000010 10 1 0.000006137 -0.000016016 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084973 RMS 0.000035893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097069 RMS 0.000026550 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01185 0.02113 0.02113 0.02945 0.02945 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34265 0.34265 0.35910 0.35910 0.35938 Eigenvalues --- 0.35950 0.35950 0.58270 0.58270 RFO step: Lambda=-7.45703397D-08 EMin= 1.18461626D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.36D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06886 -0.00010 0.00000 -0.00028 -0.00028 2.06857 R2 2.77478 -0.00004 0.00000 -0.00011 -0.00011 2.77467 R3 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52335 R4 2.06886 -0.00010 0.00000 -0.00028 -0.00028 2.06857 R5 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52335 R6 2.04222 0.00001 0.00000 0.00004 0.00004 2.04226 R7 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R8 2.04222 0.00001 0.00000 0.00004 0.00004 2.04226 R9 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 A1 1.99532 -0.00001 0.00000 -0.00006 -0.00006 1.99526 A2 2.10107 0.00001 0.00000 0.00005 0.00005 2.10112 A3 2.18680 0.00000 0.00000 0.00001 0.00001 2.18680 A4 1.99532 -0.00001 0.00000 -0.00006 -0.00006 1.99526 A5 2.18680 0.00000 0.00000 0.00001 0.00001 2.18680 A6 2.10107 0.00001 0.00000 0.00005 0.00005 2.10112 A7 2.16082 0.00002 0.00000 0.00010 0.00010 2.16093 A8 2.14739 0.00001 0.00000 0.00005 0.00005 2.14744 A9 1.97497 -0.00002 0.00000 -0.00015 -0.00015 1.97482 A10 2.16082 0.00002 0.00000 0.00010 0.00010 2.16093 A11 2.14739 0.00001 0.00000 0.00005 0.00005 2.14744 A12 1.97497 -0.00002 0.00000 -0.00015 -0.00015 1.97482 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-3.728517D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4684 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3353 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0948 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.3353 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0807 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0804 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3233 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.3824 -DE/DX = 0.0 ! ! A3 A(3,1,8) 125.2944 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3233 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.2944 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.3824 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.8061 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.0364 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1575 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.8061 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.0364 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1575 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0006 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9995 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 179.9995 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 180.0001 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0001 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -0.0001 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -180.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 180.0001 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734175 0.579225 0.000001 2 1 0 -1.185103 1.576839 0.000007 3 6 0 0.734175 0.579225 -0.000001 4 1 0 1.185103 1.576839 -0.000007 5 6 0 1.505685 -0.510645 0.000001 6 1 0 1.120168 -1.520239 0.000006 7 1 0 2.585214 -0.468080 -0.000001 8 6 0 -1.505685 -0.510645 -0.000001 9 1 0 -1.120168 -1.520239 -0.000006 10 1 0 -2.585214 -0.468080 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094792 0.000000 3 C 1.468350 2.163068 0.000000 4 H 2.163068 2.370206 1.094792 0.000000 5 C 2.490941 3.405573 1.335307 2.111957 0.000000 6 H 2.801131 3.860850 2.134652 3.097759 1.080696 7 H 3.480688 4.289171 2.126780 2.478307 1.080368 8 C 1.335307 2.111957 2.490941 3.405573 3.011370 9 H 2.134652 3.097759 2.801131 3.860850 2.813252 10 H 2.126780 2.478307 3.480688 4.289171 4.091120 6 7 8 9 10 6 H 0.000000 7 H 1.803718 0.000000 8 C 2.813252 4.091120 0.000000 9 H 2.240336 3.851869 1.080696 0.000000 10 H 3.851869 5.170428 1.080368 1.803718 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 -0.734175 0.579225 2 1 0 0.000007 -1.185103 1.576839 3 6 0 -0.000001 0.734175 0.579225 4 1 0 -0.000007 1.185103 1.576839 5 6 0 0.000001 1.505685 -0.510645 6 1 0 0.000006 1.120168 -1.520239 7 1 0 -0.000001 2.585214 -0.468080 8 6 0 -0.000001 -1.505685 -0.510645 9 1 0 -0.000006 -1.120168 -1.520239 10 1 0 0.000001 -2.585214 -0.468080 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040179 5.8643777 4.5699478 1|1| IMPERIAL COLLEGE-CHWS-150|FOpt|RPM6|ZDO|C4H6|HZ4315|20-Mar-2018|0 ||# opt freq rpm6 scrf=check guess=tcheck geom=connectivity integral=g rid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.734175,0 .579225,0.000001|H,-1.185103,1.576839,0.000007|C,0.734175,0.579225,-0. 000001|H,1.185103,1.576839,-0.000007|C,1.505685,-0.510645,0.000001|H,1 .120168,-1.520239,0.000006|H,2.585214,-0.46808,-0.000001|C,-1.505685,- 0.510645,-0.000001|H,-1.120168,-1.520239,-0.000006|H,-2.585214,-0.4680 8,0.000001||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469142|RMSD=0.000 e+000|RMSF=3.589e-005|Dipole=0.,0.0287919,0.|PG=C02 [X(C4H6)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 10:51:57 2018. 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=2,75=-5,116=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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\Butadiene\Min\Butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.734175,0.579225,0.000001 H,0,-1.185103,1.576839,0.000007 C,0,0.734175,0.579225,-0.000001 H,0,1.185103,1.576839,-0.000007 C,0,1.505685,-0.510645,0.000001 H,0,1.120168,-1.520239,0.000006 H,0,2.585214,-0.46808,-0.000001 C,0,-1.505685,-0.510645,-0.000001 H,0,-1.120168,-1.520239,-0.000006 H,0,-2.585214,-0.46808,0.000001 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4684 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3353 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0807 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0804 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3233 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.3824 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 125.2944 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3233 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 125.2944 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.3824 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 123.8061 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 123.0364 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.1575 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.8061 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.0364 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1575 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0006 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9995 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 179.9995 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -179.9999 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 0.0001 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 0.0001 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 -0.734175 0.579225 0.000001 2 1 0 -1.185103 1.576839 0.000007 3 6 0 0.734175 0.579225 -0.000001 4 1 0 1.185103 1.576839 -0.000007 5 6 0 1.505685 -0.510645 0.000001 6 1 0 1.120168 -1.520239 0.000006 7 1 0 2.585214 -0.468080 -0.000001 8 6 0 -1.505685 -0.510645 -0.000001 9 1 0 -1.120168 -1.520239 -0.000006 10 1 0 -2.585214 -0.468080 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094792 0.000000 3 C 1.468350 2.163068 0.000000 4 H 2.163068 2.370206 1.094792 0.000000 5 C 2.490941 3.405573 1.335307 2.111957 0.000000 6 H 2.801131 3.860850 2.134652 3.097759 1.080696 7 H 3.480688 4.289171 2.126780 2.478307 1.080368 8 C 1.335307 2.111957 2.490941 3.405573 3.011370 9 H 2.134652 3.097759 2.801131 3.860850 2.813252 10 H 2.126780 2.478307 3.480688 4.289171 4.091120 6 7 8 9 10 6 H 0.000000 7 H 1.803718 0.000000 8 C 2.813252 4.091120 0.000000 9 H 2.240336 3.851869 1.080696 0.000000 10 H 3.851869 5.170428 1.080368 1.803718 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 -0.734175 0.579225 2 1 0 0.000007 -1.185103 1.576839 3 6 0 -0.000001 0.734175 0.579225 4 1 0 -0.000007 1.185103 1.576839 5 6 0 0.000001 1.505685 -0.510645 6 1 0 0.000006 1.120168 -1.520239 7 1 0 -0.000001 2.585214 -0.468080 8 6 0 -0.000001 -1.505685 -0.510645 9 1 0 -0.000006 -1.120168 -1.520239 10 1 0 0.000001 -2.585214 -0.468080 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040179 5.8643777 4.5699478 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000001889726 -1.387389683611 1.094576619321 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 H2 Shell 2 S 6 bf 5 - 5 0.000013228083 -2.239520109261 2.979793865653 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 C3 Shell 3 SP 6 bf 6 - 9 -0.000001889726 1.387389683611 1.094576619321 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 H4 Shell 4 S 6 bf 10 - 10 -0.000013228083 2.239520109261 2.979793865653 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 C5 Shell 5 SP 6 bf 11 - 14 0.000001889726 2.845332292394 -0.964979201127 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 H6 Shell 6 S 6 bf 15 - 15 0.000011338357 2.116810742822 -2.872835366532 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 H7 Shell 7 S 6 bf 16 - 16 -0.000001889726 4.885346454902 -0.884543008281 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 C8 Shell 8 SP 6 bf 17 - 20 -0.000001889726 -2.845332292394 -0.964979201127 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 H9 Shell 9 S 6 bf 21 - 21 -0.000011338357 -2.116810742822 -2.872835366532 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 0.000001889726 -4.885346454902 -0.884543008281 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 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7005916874 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\Butadiene\Min\Butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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) = 0.469142394075E-01 A.U. after 2 cycles NFock= 1 Conv=0.39D-08 -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=871930. 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=9.27D-04 Max=3.80D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.46D-05 Max=2.93D-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=3.24D-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 32.80 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 (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.50457 -0.32705 -0.29127 -0.30670 -0.01055 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.05708 0.22296 -0.22201 0.16550 -0.30703 4 1PZ -0.09629 0.10782 -0.24409 -0.13906 0.30637 5 2 H 1S 0.17933 -0.14402 -0.20638 -0.26393 0.26154 6 3 C 1S 0.50457 0.32705 -0.29127 0.30670 -0.01055 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY -0.05708 0.22296 0.22201 0.16550 0.30703 9 1PZ -0.09629 -0.10782 -0.24409 0.13906 0.30637 10 4 H 1S 0.17933 0.14402 -0.20638 0.26393 0.26154 11 5 C 1S 0.37194 0.47545 0.36561 -0.23637 0.05422 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY -0.11231 -0.02031 0.09068 -0.13514 0.36357 14 1PZ 0.10744 0.10579 -0.14002 0.32955 0.13869 15 6 H 1S 0.15112 0.16815 0.23396 -0.26254 -0.14142 16 7 H 1S 0.12404 0.21220 0.21788 -0.19465 0.26267 17 8 C 1S 0.37194 -0.47545 0.36561 0.23637 0.05422 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.11231 -0.02031 -0.09068 -0.13514 -0.36357 20 1PZ 0.10744 -0.10579 -0.14002 -0.32955 0.13869 21 9 H 1S 0.15112 -0.16815 0.23396 0.26254 -0.14142 22 10 H 1S 0.12404 -0.21220 0.21788 0.19465 0.26267 6 7 8 9 10 O O O O O Eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S 0.01049 0.04943 0.08355 0.05111 0.00000 2 1PX 0.00000 0.00000 0.00001 0.00000 0.55578 3 1PY -0.29680 0.01394 0.00451 0.42190 0.00000 4 1PZ -0.31293 -0.28805 0.35727 -0.14983 -0.00001 5 2 H 1S -0.11685 -0.16703 0.31695 -0.23579 -0.00001 6 3 C 1S 0.01049 -0.04943 -0.08355 0.05111 0.00000 7 1PX 0.00000 0.00000 0.00001 0.00000 0.55578 8 1PY 0.29680 0.01394 0.00451 -0.42190 0.00000 9 1PZ -0.31293 0.28805 -0.35727 -0.14983 0.00001 10 4 H 1S -0.11685 0.16703 -0.31695 -0.23579 0.00001 11 5 C 1S -0.01543 -0.04072 0.03631 -0.00189 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.43716 13 1PY -0.11875 0.49605 0.11054 0.32813 0.00000 14 1PZ 0.44648 0.03489 0.39248 0.12051 0.00000 15 6 H 1S -0.28163 -0.15363 -0.28817 -0.20858 0.00000 16 7 H 1S -0.08498 0.33756 0.11951 0.27502 0.00000 17 8 C 1S -0.01543 0.04072 -0.03631 -0.00189 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.43716 19 1PY 0.11875 0.49605 0.11054 -0.32813 0.00000 20 1PZ 0.44648 -0.03489 -0.39248 0.12051 0.00000 21 9 H 1S -0.28163 0.15363 0.28817 -0.20858 0.00000 22 10 H 1S -0.08498 -0.33756 -0.11951 0.27502 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 0.27643 0.02242 2 1PX -0.42472 -0.43716 0.56535 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.58436 0.01537 4 1PZ 0.00000 0.00000 0.00000 -0.02499 0.40276 5 2 H 1S 0.00000 0.00000 0.00000 0.05688 -0.39937 6 3 C 1S 0.00000 0.00000 0.00000 -0.27643 0.02242 7 1PX 0.42472 -0.43716 -0.56535 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.58436 -0.01537 9 1PZ 0.00000 0.00000 0.00000 0.02499 0.40276 10 4 H 1S 0.00000 0.00000 0.00000 -0.05688 -0.39937 11 5 C 1S 0.00000 0.00000 0.00000 0.01008 0.09272 12 1PX 0.56535 0.55578 0.42472 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.14126 -0.02299 14 1PZ 0.00000 0.00000 0.00000 0.00649 0.32176 15 6 H 1S 0.00000 0.00000 0.00000 0.09287 0.24176 16 7 H 1S 0.00000 0.00000 0.00000 -0.22256 -0.08029 17 8 C 1S 0.00000 0.00000 0.00000 -0.01008 0.09272 18 1PX -0.56535 0.55578 -0.42472 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.14126 0.02299 20 1PZ 0.00000 0.00000 0.00000 -0.00649 0.32176 21 9 H 1S 0.00000 0.00000 0.00000 -0.09287 0.24176 22 10 H 1S 0.00000 0.00000 0.00000 0.22256 -0.08029 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S -0.34827 0.29948 0.25766 -0.01751 0.04059 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00632 -0.15502 -0.16027 0.03833 0.23903 4 1PZ -0.22197 -0.31661 -0.16308 0.14133 -0.13288 5 2 H 1S 0.45334 -0.01870 -0.10181 -0.07578 0.15786 6 3 C 1S 0.34827 -0.29948 0.25766 -0.01751 -0.04059 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00632 -0.15502 0.16027 -0.03833 0.23903 9 1PZ 0.22197 0.31661 -0.16308 0.14133 0.13288 10 4 H 1S -0.45334 0.01870 -0.10181 -0.07578 -0.15786 11 5 C 1S -0.13020 0.16656 -0.11839 0.42466 -0.19101 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.16608 -0.16580 0.44910 0.05160 -0.37584 14 1PZ 0.08610 0.42976 -0.08762 -0.17574 -0.07586 15 6 H 1S 0.26033 0.21392 0.18221 -0.39278 -0.05622 16 7 H 1S -0.06455 -0.00020 -0.33821 -0.32304 0.46042 17 8 C 1S 0.13020 -0.16656 -0.11839 0.42466 0.19101 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.16608 -0.16580 -0.44910 -0.05160 -0.37584 20 1PZ -0.08610 -0.42976 -0.08762 -0.17574 0.07586 21 9 H 1S -0.26033 -0.21392 0.18221 -0.39278 0.05622 22 10 H 1S 0.06455 0.00020 -0.33821 -0.32304 -0.46042 21 22 V V Eigenvalues -- 0.23402 0.24473 1 1 C 1S -0.30091 0.02263 2 1PX 0.00000 0.00000 3 1PY 0.24436 0.00021 4 1PZ -0.09016 0.30104 5 2 H 1S 0.33465 -0.21732 6 3 C 1S -0.30091 -0.02263 7 1PX 0.00000 0.00000 8 1PY -0.24436 0.00021 9 1PZ -0.09016 -0.30104 10 4 H 1S 0.33465 0.21732 11 5 C 1S 0.14786 -0.36582 12 1PX 0.00000 0.00000 13 1PY 0.14257 0.08222 14 1PZ 0.30604 0.16446 15 6 H 1S 0.18353 0.41333 16 7 H 1S -0.24514 0.15220 17 8 C 1S 0.14786 0.36582 18 1PX 0.00000 0.00000 19 1PY -0.14257 0.08222 20 1PZ 0.30604 -0.16446 21 9 H 1S 0.18353 -0.41333 22 10 H 1S -0.24514 -0.15220 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX 0.00000 0.97856 3 1PY -0.01492 0.00000 0.98043 4 1PZ 0.06267 0.00000 -0.03418 1.04933 5 2 H 1S 0.56166 0.00000 -0.33148 0.73531 0.86232 6 3 C 1S 0.26362 0.00000 0.47552 -0.02934 -0.02344 7 1PX 0.00000 0.25702 0.00000 0.00000 0.00000 8 1PY -0.47552 0.00000 -0.67116 0.02866 0.02472 9 1PZ -0.02934 0.00000 -0.02866 0.08301 0.00522 10 4 H 1S -0.02344 0.00000 -0.02472 0.00522 -0.01269 11 5 C 1S -0.00325 0.00000 -0.01264 0.01100 0.03979 12 1PX 0.00000 0.00570 0.00000 0.00000 0.00000 13 1PY 0.02089 0.00000 0.03207 0.00253 -0.03298 14 1PZ 0.00643 0.00000 -0.01330 0.00860 0.04040 15 6 H 1S -0.02032 0.00000 -0.02741 0.00067 0.00664 16 7 H 1S 0.05298 0.00000 0.07932 -0.00771 -0.01326 17 8 C 1S 0.32466 0.00000 -0.27858 -0.42433 -0.00909 18 1PX 0.00000 0.96615 0.00000 0.00000 0.00000 19 1PY 0.30647 0.00000 -0.10998 -0.34971 -0.00393 20 1PZ 0.41106 0.00000 -0.33484 -0.37441 -0.02501 21 9 H 1S 0.00425 0.00000 0.01018 0.01692 0.08904 22 10 H 1S -0.01490 0.00000 -0.00206 0.01065 -0.02250 6 7 8 9 10 6 3 C 1S 1.10542 7 1PX 0.00000 0.97856 8 1PY 0.01492 0.00000 0.98043 9 1PZ 0.06267 0.00000 0.03418 1.04933 10 4 H 1S 0.56166 0.00000 0.33148 0.73531 0.86232 11 5 C 1S 0.32466 0.00000 0.27858 -0.42433 -0.00909 12 1PX 0.00000 0.96615 0.00000 0.00000 0.00000 13 1PY -0.30647 0.00000 -0.10998 0.34971 0.00393 14 1PZ 0.41106 0.00000 0.33484 -0.37441 -0.02501 15 6 H 1S 0.00425 0.00000 -0.01018 0.01692 0.08904 16 7 H 1S -0.01490 0.00000 0.00206 0.01065 -0.02250 17 8 C 1S -0.00325 0.00000 0.01264 0.01100 0.03979 18 1PX 0.00000 0.00570 0.00000 0.00000 0.00000 19 1PY -0.02089 0.00000 0.03207 -0.00253 0.03298 20 1PZ 0.00643 0.00000 0.01330 0.00860 0.04040 21 9 H 1S -0.02032 0.00000 0.02741 0.00067 0.00664 22 10 H 1S 0.05298 0.00000 -0.07932 -0.00771 -0.01326 11 12 13 14 15 11 5 C 1S 1.12018 12 1PX 0.00000 1.02144 13 1PY 0.03682 0.00000 1.10351 14 1PZ -0.05118 0.00000 0.05238 1.07861 15 6 H 1S 0.55322 0.00000 -0.31633 -0.74841 0.84848 16 7 H 1S 0.55666 0.00000 0.80863 0.06287 -0.00074 17 8 C 1S -0.01940 0.00000 0.01241 0.00787 0.00204 18 1PX 0.00000 -0.25702 0.00000 0.00000 0.00000 19 1PY -0.01241 0.00000 0.00432 0.00364 0.01234 20 1PZ 0.00787 0.00000 -0.00364 -0.02159 0.00034 21 9 H 1S 0.00204 0.00000 -0.01234 0.00034 0.03309 22 10 H 1S 0.00667 0.00000 -0.00198 -0.00507 -0.00268 16 17 18 19 20 16 7 H 1S 0.85173 17 8 C 1S 0.00667 1.12018 18 1PX 0.00000 0.00000 1.02144 19 1PY 0.00198 -0.03682 0.00000 1.10351 20 1PZ -0.00507 -0.05118 0.00000 -0.05238 1.07861 21 9 H 1S -0.00268 0.55322 0.00000 0.31633 -0.74841 22 10 H 1S 0.00713 0.55666 0.00000 -0.80863 0.06287 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00074 0.85173 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX 0.00000 0.97856 3 1PY 0.00000 0.00000 0.98043 4 1PZ 0.00000 0.00000 0.00000 1.04933 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 3 C 1S 1.10542 7 1PX 0.00000 0.97856 8 1PY 0.00000 0.00000 0.98043 9 1PZ 0.00000 0.00000 0.00000 1.04933 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 5 C 1S 1.12018 12 1PX 0.00000 1.02144 13 1PY 0.00000 0.00000 1.10351 14 1PZ 0.00000 0.00000 0.00000 1.07861 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 7 H 1S 0.85173 17 8 C 1S 0.00000 1.12018 18 1PX 0.00000 0.00000 1.02144 19 1PY 0.00000 0.00000 0.00000 1.10351 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07861 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 0.85173 Gross orbital populations: 1 1 1 C 1S 1.10542 2 1PX 0.97856 3 1PY 0.98043 4 1PZ 1.04933 5 2 H 1S 0.86232 6 3 C 1S 1.10542 7 1PX 0.97856 8 1PY 0.98043 9 1PZ 1.04933 10 4 H 1S 0.86232 11 5 C 1S 1.12018 12 1PX 1.02144 13 1PY 1.10351 14 1PZ 1.07861 15 6 H 1S 0.84848 16 7 H 1S 0.85173 17 8 C 1S 1.12018 18 1PX 1.02144 19 1PY 1.10351 20 1PZ 1.07861 21 9 H 1S 0.84848 22 10 H 1S 0.85173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113730 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113730 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323740 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848475 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851730 0.000000 0.000000 0.000000 8 C 0.000000 4.323740 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.113730 2 H 0.137675 3 C -0.113730 4 H 0.137675 5 C -0.323740 6 H 0.151525 7 H 0.148270 8 C -0.323740 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023946 3 C 0.023946 5 C -0.023946 8 C -0.023946 APT charges: 1 1 C -0.088049 2 H 0.148770 3 C -0.088049 4 H 0.148770 5 C -0.417555 6 H 0.158491 7 H 0.198341 8 C -0.417555 9 H 0.158491 10 H 0.198341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060721 3 C 0.060721 5 C -0.060723 8 C -0.060723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0732 Tot= 0.0732 N-N= 7.070059168740D+01 E-N=-1.145166646270D+02 KE=-1.311494817949D+01 Symmetry A KE=-7.275298604488D+00 Symmetry B KE=-5.839649575003D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034433 -1.014434 2 O -0.940362 -0.918025 3 O -0.809634 -0.795560 4 O -0.676662 -0.666207 5 O -0.620607 -0.584028 6 O -0.550785 -0.482111 7 O -0.520898 -0.489662 8 O -0.456013 -0.443481 9 O -0.439392 -0.426621 10 O -0.437407 -0.402449 11 O -0.351677 -0.334895 12 V 0.011033 -0.246705 13 V 0.073961 -0.204910 14 V 0.161368 -0.165058 15 V 0.189868 -0.192092 16 V 0.213389 -0.227183 17 V 0.215571 -0.130116 18 V 0.215923 -0.165454 19 V 0.230048 -0.221607 20 V 0.232714 -0.178880 21 V 0.234021 -0.179247 22 V 0.244735 -0.191822 Total kinetic energy from orbitals=-1.311494817949D+01 Exact polarizability: 6.698 0.000 52.718 0.000 0.000 38.974 Approx polarizability: 4.226 0.000 31.958 0.000 0.000 31.704 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 --- -81.5326 -0.1227 -0.0097 -0.0009 4.8538 5.6424 Low frequencies --- 9.8465 283.3609 479.5013 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.0202886 1.6621792 1.5545667 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- -81.5295 283.3609 479.5012 Red. masses -- 1.5051 2.5507 1.1348 Frc consts -- 0.0059 0.1207 0.1537 IR Inten -- 0.0000 0.5846 7.9233 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.00 -0.10 0.07 0.00 0.00 2 1 0.50 0.00 0.00 0.00 0.11 -0.03 -0.22 0.00 0.00 3 6 -0.13 0.00 0.00 0.00 0.00 -0.10 0.07 0.00 0.00 4 1 -0.50 0.00 0.00 0.00 -0.11 -0.03 -0.22 0.00 0.00 5 6 0.08 0.00 0.00 0.00 0.24 0.07 -0.04 0.00 0.00 6 1 0.46 0.00 0.00 0.00 0.49 -0.02 0.39 0.00 0.00 7 1 -0.11 0.00 0.00 0.00 0.23 0.35 -0.54 0.00 0.00 8 6 -0.08 0.00 0.00 0.00 -0.24 0.07 -0.04 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 B A A Frequencies -- 559.2256 680.7563 910.6015 Red. masses -- 2.3533 1.3048 1.5082 Frc consts -- 0.4336 0.3563 0.7368 IR Inten -- 0.1802 0.0000 4.4396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.19 -0.12 0.00 0.00 0.00 0.08 -0.01 2 1 0.00 -0.04 0.20 -0.12 0.00 0.00 0.00 -0.03 -0.05 3 6 0.00 -0.13 -0.19 0.12 0.00 0.00 0.00 -0.08 -0.01 4 1 0.00 -0.04 -0.20 0.12 0.00 0.00 0.00 0.03 -0.05 5 6 0.00 0.08 -0.06 -0.01 0.00 0.00 0.00 -0.12 -0.02 6 1 0.00 0.48 -0.19 0.40 0.00 0.00 0.00 0.37 -0.16 7 1 0.00 0.08 0.35 -0.56 0.00 0.00 0.00 -0.11 0.55 8 6 0.00 0.08 0.06 0.01 0.00 0.00 0.00 0.12 -0.02 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 B A A Frequencies -- 937.9558 985.8424 1041.9555 Red. masses -- 1.1600 1.4432 1.3555 Frc consts -- 0.6013 0.8264 0.8671 IR Inten -- 40.5701 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 2 1 0.62 0.00 0.00 0.66 0.00 0.00 0.02 0.00 0.00 3 6 -0.08 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 4 1 0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 0.00 0.00 5 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 6 1 0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 0.00 0.00 7 1 -0.21 0.00 0.00 0.06 0.00 0.00 -0.48 0.00 0.00 8 6 0.02 0.00 0.00 0.02 0.00 0.00 -0.12 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 B B A Frequencies -- 1043.9755 1048.8930 1132.8980 Red. masses -- 1.5816 1.3259 1.7299 Frc consts -- 1.0156 0.8594 1.3081 IR Inten -- 28.3798 157.4725 0.2455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.08 0.03 0.00 0.00 0.00 0.14 -0.09 2 1 0.00 -0.23 -0.01 0.05 0.00 0.00 0.00 0.57 0.13 3 6 0.00 -0.07 -0.08 0.03 0.00 0.00 0.00 -0.14 -0.09 4 1 0.00 -0.23 0.01 0.05 0.00 0.00 0.00 -0.57 0.13 5 6 0.00 0.12 0.04 -0.12 0.00 0.00 0.00 -0.02 0.07 6 1 0.00 -0.37 0.17 0.51 0.00 0.00 0.00 -0.31 0.15 7 1 0.00 0.09 -0.50 0.47 0.00 0.00 0.00 -0.04 -0.02 8 6 0.00 0.12 -0.04 -0.12 0.00 0.00 0.00 0.02 0.07 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 B A B Frequencies -- 1268.7966 1299.6392 1330.9438 Red. masses -- 1.1185 1.2637 1.1004 Frc consts -- 1.0609 1.2576 1.1485 IR Inten -- 0.5113 0.0127 10.2103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 -0.08 0.05 0.00 -0.03 -0.03 2 1 0.00 0.58 0.28 0.00 0.52 0.30 0.00 0.19 0.07 3 6 0.00 -0.04 -0.02 0.00 0.08 0.05 0.00 -0.03 0.03 4 1 0.00 0.58 -0.28 0.00 -0.52 0.30 0.00 0.19 -0.07 5 6 0.00 0.01 0.06 0.00 -0.02 -0.05 0.00 -0.02 0.04 6 1 0.00 -0.22 0.14 0.00 0.31 -0.16 0.00 0.45 -0.14 7 1 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 8 6 0.00 0.01 -0.06 0.00 0.02 -0.05 0.00 -0.02 -0.04 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 A A B Frequencies -- 1351.6166 1774.6607 1778.2230 Red. masses -- 1.2910 9.0347 8.1746 Frc consts -- 1.3896 16.7647 15.2297 IR Inten -- 31.9587 0.2050 0.1425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.01 0.00 0.36 0.30 0.00 0.25 0.35 2 1 0.00 -0.12 -0.08 0.00 0.03 0.22 0.00 -0.29 0.05 3 6 0.00 -0.09 -0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 4 1 0.00 0.12 -0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 5 6 0.00 -0.02 0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 6 1 0.00 0.42 -0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 7 1 0.00 -0.01 -0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 8 6 0.00 0.02 0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 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 B A B Frequencies -- 2719.6128 2722.3064 2744.3980 Red. masses -- 1.0794 1.0846 1.0824 Frc consts -- 4.7038 4.7358 4.8034 IR Inten -- 30.8044 0.9775 49.2473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 0.02 -0.04 2 1 0.00 0.16 -0.37 0.00 0.13 -0.29 0.00 -0.23 0.54 3 6 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 0.02 0.04 4 1 0.00 0.16 0.37 0.00 -0.13 -0.29 0.00 -0.23 -0.54 5 6 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 0.03 0.02 6 1 0.00 -0.13 -0.41 0.00 0.14 0.44 0.00 -0.07 -0.24 7 1 0.00 -0.38 0.01 0.00 0.43 -0.01 0.00 -0.30 0.01 8 6 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 0.03 -0.02 9 1 0.00 -0.13 0.41 0.00 -0.14 0.44 0.00 -0.07 0.24 10 1 0.00 -0.38 -0.01 0.00 -0.43 -0.01 0.00 -0.30 -0.01 22 23 24 A B A Frequencies -- 2753.8025 2782.6866 2789.2478 Red. masses -- 1.0852 1.0552 1.0544 Frc consts -- 4.8486 4.8140 4.8329 IR Inten -- 134.5420 141.8568 73.9132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.26 0.58 0.00 0.02 -0.04 0.00 0.01 -0.02 3 6 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.26 0.58 0.00 0.02 0.04 0.00 -0.01 -0.02 5 6 0.00 -0.03 -0.02 0.00 0.03 -0.04 0.00 -0.03 0.04 6 1 0.00 0.06 0.20 0.00 0.18 0.46 0.00 -0.17 -0.46 7 1 0.00 0.23 0.00 0.00 -0.50 -0.02 0.00 0.51 0.02 8 6 0.00 0.03 -0.02 0.00 0.03 0.04 0.00 0.03 0.04 9 1 0.00 -0.06 0.20 0.00 0.18 -0.46 0.00 0.17 -0.46 10 1 0.00 -0.23 0.00 0.00 -0.50 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.16865 307.74641 394.91506 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) 0.99363 0.28145 0.21932 Rotational constants (GHZ): 20.70402 5.86438 4.56995 1 imaginary frequencies ignored. Zero-point vibrational energy 205882.7 (Joules/Mol) 49.20715 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.69 689.89 804.60 979.46 1310.15 (Kelvin) 1349.51 1418.41 1499.14 1502.05 1509.12 1629.99 1825.51 1869.89 1914.93 1944.67 2553.34 2558.46 3912.91 3916.79 3948.57 3962.10 4003.66 4013.10 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052967 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099881 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.151 64.215 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.498 Vibrational 50.013 8.189 3.833 Vibration 1 0.682 1.704 1.513 Vibration 2 0.836 1.296 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.433605D-24 -24.362905 -56.097663 Total V=0 0.508324D+12 11.706141 26.954385 Vib (Bot) 0.150708D-35 -35.821862 -82.482886 Vib (Bot) 1 0.677296D+00 -0.169221 -0.389646 Vib (Bot) 2 0.348942D+00 -0.457247 -1.052849 Vib (Bot) 3 0.278134D+00 -0.555746 -1.279652 Vib (V=0) 0.176678D+01 0.247184 0.569161 Vib (V=0) 1 0.134186D+01 0.127708 0.294058 Vib (V=0) 2 0.110972D+01 0.045214 0.104109 Vib (V=0) 3 0.107215D+01 0.030257 0.069668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184223D+05 4.265345 9.821320 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020479 0.000079771 0.000000334 2 1 0.000047679 -0.000084974 -0.000000086 3 6 0.000020479 0.000079771 -0.000000334 4 1 -0.000047679 -0.000084974 0.000000086 5 6 -0.000018604 0.000042239 0.000000147 6 1 0.000013464 -0.000021020 -0.000000011 7 1 -0.000006136 -0.000016015 -0.000000024 8 6 0.000018604 0.000042239 -0.000000147 9 1 -0.000013464 -0.000021020 0.000000011 10 1 0.000006136 -0.000016015 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084974 RMS 0.000035893 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097069 RMS 0.000026550 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 0.02668 Eigenvalues --- 0.04665 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10527 0.11166 0.11552 0.13745 0.16948 Eigenvalues --- 0.26849 0.26928 0.27677 0.27882 0.28076 Eigenvalues --- 0.28148 0.43037 0.77065 0.78354 Eigenvalue 1 is -9.48D-04 should be greater than 0.000000 Eigenvector: D4 D3 D2 D1 D5 1 -0.51728 -0.49949 -0.49949 -0.48171 -0.02237 D11 D12 D6 D8 D10 1 -0.02237 -0.01126 -0.01126 0.00753 0.00753 Angle between quadratic step and forces= 30.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010940 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.98D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06886 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R2 2.77478 -0.00004 0.00000 -0.00002 -0.00002 2.77476 R3 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52334 R4 2.06886 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R5 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52334 R6 2.04222 0.00001 0.00000 0.00006 0.00006 2.04228 R7 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R8 2.04222 0.00001 0.00000 0.00006 0.00006 2.04228 R9 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 A1 1.99532 -0.00001 0.00000 -0.00005 -0.00005 1.99527 A2 2.10107 0.00001 0.00000 0.00009 0.00009 2.10116 A3 2.18680 0.00000 0.00000 -0.00004 -0.00004 2.18676 A4 1.99532 -0.00001 0.00000 -0.00005 -0.00005 1.99527 A5 2.18680 0.00000 0.00000 -0.00004 -0.00004 2.18676 A6 2.10107 0.00001 0.00000 0.00009 0.00009 2.10116 A7 2.16082 0.00002 0.00000 0.00017 0.00017 2.16099 A8 2.14739 0.00001 0.00000 0.00012 0.00012 2.14751 A9 1.97497 -0.00002 0.00000 -0.00029 -0.00029 1.97469 A10 2.16082 0.00002 0.00000 0.00017 0.00017 2.16099 A11 2.14739 0.00001 0.00000 0.00012 0.00012 2.14751 A12 1.97497 -0.00002 0.00000 -0.00029 -0.00029 1.97469 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D2 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14157 D3 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14157 D4 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 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 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-4.853658D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4684 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3353 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0948 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.3353 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0807 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0804 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3233 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.3824 -DE/DX = 0.0 ! ! A3 A(3,1,8) 125.2944 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3233 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.2944 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.3824 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.8061 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.0364 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1575 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.8061 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.0364 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1575 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0006 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9995 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 179.9995 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 180.0001 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0001 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -0.0001 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -180.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 180.0001 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-150|Freq|RPM6|ZDO|C4H6|HZ4315|20-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.734175,0.579225,0.000001|H,-1.185103,1.576839 ,0.000007|C,0.734175,0.579225,-0.000001|H,1.185103,1.576839,-0.000007| C,1.505685,-0.510645,0.000001|H,1.120168,-1.520239,0.000006|H,2.585214 ,-0.46808,-0.000001|C,-1.505685,-0.510645,-0.000001|H,-1.120168,-1.520 239,-0.000006|H,-2.585214,-0.46808,0.000001||Version=EM64W-G09RevD.01| State=1-A|HF=0.0469142|RMSD=3.934e-009|RMSF=3.589e-005|ZeroPoint=0.078 4166|Thermal=0.082533|Dipole=0.,0.0287919,0.|DipoleDeriv=0.046641,-0.0 484858,0.,-0.0766939,-0.1902178,0.,0.0000001,0.000001,-0.1205694,0.078 0632,-0.0796321,0.,-0.0220255,0.2118777,0.0000002,-0.0000001,0.0000006 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