Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3516. 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 22-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\optmin_buta diene_symmetrybroken.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5,135=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. -0.93515 0.13 H -0.50433 -1.90678 0.5 C -0.90949 0.21763 -0.13 C 1.33356 -0.86592 -0.08 H 1.96889 -1.73979 0.11 C -0.53177 1.49847 0.08 H -1.97185 -0.04659 -0.5 H 1.88765 0.06196 -0.46 H -1.23377 2.31972 -0.11 H 0.4996 1.82131 0.46 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1556 estimate D2E/DX2 ! ! R2 R(1,3) 1.4912 estimate D2E/DX2 ! ! R3 R(1,4) 1.3518 estimate D2E/DX2 ! ! R4 R(3,6) 1.3518 estimate D2E/DX2 ! ! R5 R(3,7) 1.1556 estimate D2E/DX2 ! ! R6 R(4,5) 1.097 estimate D2E/DX2 ! ! R7 R(4,8) 1.1456 estimate D2E/DX2 ! ! R8 R(6,9) 1.097 estimate D2E/DX2 ! ! R9 R(6,10) 1.1456 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.0818 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.5579 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.345 estimate D2E/DX2 ! ! A4 A(1,3,6) 122.3421 estimate D2E/DX2 ! ! A5 A(1,3,7) 116.0902 estimate D2E/DX2 ! ! A6 A(6,3,7) 121.5523 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.2421 estimate D2E/DX2 ! ! A8 A(1,4,8) 124.7619 estimate D2E/DX2 ! ! A9 A(5,4,8) 114.9954 estimate D2E/DX2 ! ! A10 A(3,6,9) 120.2411 estimate D2E/DX2 ! ! A11 A(3,6,10) 124.7589 estimate D2E/DX2 ! ! A12 A(9,6,10) 114.9994 estimate D2E/DX2 ! ! D1 D(2,1,3,6) 146.6275 estimate D2E/DX2 ! ! D2 D(2,1,3,7) -31.9669 estimate D2E/DX2 ! ! D3 D(4,1,3,6) -34.7791 estimate D2E/DX2 ! ! D4 D(4,1,3,7) 146.6266 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -0.6491 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.0538 estimate D2E/DX2 ! ! D7 D(3,1,4,5) -179.1665 estimate D2E/DX2 ! ! D8 D(3,1,4,8) 0.5363 estimate D2E/DX2 ! ! D9 D(1,3,6,9) -179.1674 estimate D2E/DX2 ! ! D10 D(1,3,6,10) 0.5351 estimate D2E/DX2 ! ! D11 D(7,3,6,9) -0.6488 estimate D2E/DX2 ! ! D12 D(7,3,6,10) 179.0537 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 -0.935147 0.130000 2 1 0 -0.504329 -1.906784 0.500000 3 6 0 -0.909490 0.217629 -0.130000 4 6 0 1.333560 -0.865922 -0.080000 5 1 0 1.968888 -1.739785 0.110000 6 6 0 -0.531769 1.498468 0.080000 7 1 0 -1.971853 -0.046587 -0.500000 8 1 0 1.887648 0.061955 -0.460000 9 1 0 -1.233765 2.319722 -0.110000 10 1 0 0.499604 1.821312 0.460000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.155563 0.000000 3 C 1.491196 2.252595 0.000000 4 C 1.351767 2.190349 2.491557 0.000000 5 H 2.127055 2.509341 3.489145 1.096986 0.000000 6 C 2.491538 3.431165 1.351785 3.015857 4.091512 7 H 2.252697 2.571762 1.155563 3.431248 4.332258 8 H 2.214843 3.243314 2.820836 1.145587 1.891499 9 H 3.489119 4.332151 2.127052 4.091502 5.175421 10 H 2.820739 3.861111 2.214824 2.865015 3.868166 6 7 8 9 10 6 C 0.000000 7 H 2.190305 0.000000 8 H 2.865091 3.861234 0.000000 9 H 1.096976 2.509241 3.868234 0.000000 10 H 1.145582 3.243262 2.422479 1.891529 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735217 0.579221 0.123932 2 1 0 -1.188697 1.576984 0.490198 3 6 0 0.735234 0.579228 -0.123933 4 6 0 -1.505103 -0.510613 -0.092433 5 1 0 -2.586206 -0.468136 0.088645 6 6 0 1.505083 -0.510653 0.092433 7 1 0 1.188860 1.576924 -0.490200 8 1 0 -1.116713 -1.520336 -0.469237 9 1 0 2.586177 -0.468204 -0.088644 10 1 0 1.116595 -1.520333 0.469239 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4941157 5.7624801 4.5694840 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.389359027398 1.094568508579 0.234197339443 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 -2.246312477252 2.980066996920 0.926340894748 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 1.389391676920 1.094582863930 -0.234198764425 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 C4 Shell 4 SP 6 bf 10 - 13 -2.844231920566 -0.964918179217 -0.174672749917 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 -4.887221491711 -0.884649185320 0.167514534850 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 2.844194300721 -0.964993971447 0.174673933171 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 2.246619869426 2.979955309123 -0.926342969704 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 -2.110282008191 -2.873018692814 -0.886730068459 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 4.887166917022 -0.884777156879 -0.167513615857 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 2.110059012644 -2.873012602100 0.886732674786 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9291394646 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.573385902036E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.00561 -0.91557 -0.77951 -0.65937 -0.60439 Alpha occ. eigenvalues -- -0.53475 -0.51938 -0.45919 -0.43013 -0.41249 Alpha occ. eigenvalues -- -0.34898 Alpha virt. eigenvalues -- 0.01886 0.06835 0.16139 0.18407 0.19479 Alpha virt. eigenvalues -- 0.21342 0.21382 0.21853 0.23024 0.23065 Alpha virt. eigenvalues -- 0.23267 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.00561 -0.91557 -0.77951 -0.65937 -0.60439 1 1 C 1S 0.50621 0.32914 -0.29710 -0.31134 0.01211 2 1PX 0.05678 -0.22273 -0.23432 0.15345 -0.29613 3 1PY -0.10431 -0.11123 -0.23152 -0.13386 0.29746 4 1PZ -0.03469 -0.01327 -0.00649 -0.09803 0.08944 5 2 H 1S 0.16354 0.13521 -0.19141 -0.26836 0.26856 6 3 C 1S 0.50620 -0.32915 -0.29709 0.31136 0.01207 7 1PX -0.05679 -0.22272 0.23432 0.15349 0.29612 8 1PY -0.10431 0.11124 -0.23151 0.13390 0.29745 9 1PZ 0.03469 -0.01327 0.00648 -0.09804 -0.08944 10 4 C 1S 0.37501 0.47676 0.37028 0.24161 0.03343 11 1PX 0.11205 0.01677 -0.10930 -0.13173 -0.35441 12 1PY 0.11399 0.11194 -0.13069 -0.30615 0.14565 13 1PZ 0.02077 0.02649 -0.01186 -0.09140 0.07453 14 5 H 1S 0.12614 0.21570 0.23037 0.18783 0.25408 15 6 C 1S 0.37501 -0.47676 0.37028 -0.24162 0.03345 16 1PX -0.11205 0.01676 0.10929 -0.13169 0.35446 17 1PY 0.11399 -0.11194 -0.13068 0.30617 0.14559 18 1PZ -0.02076 0.02649 0.01186 -0.09141 -0.07453 19 7 H 1S 0.16353 -0.13523 -0.19137 0.26841 0.26854 20 8 H 1S 0.13850 0.15452 0.21729 0.25855 -0.15969 21 9 H 1S 0.12614 -0.21571 0.23037 -0.18781 0.25412 22 10 H 1S 0.13851 -0.15452 0.21728 -0.25857 -0.15968 6 7 8 9 10 O O O O O Eigenvalues -- -0.53475 -0.51938 -0.45919 -0.43013 -0.41249 1 1 C 1S 0.00036 0.04944 0.08802 -0.04102 -0.02026 2 1PX -0.28542 -0.01732 0.03328 -0.41955 0.08041 3 1PY -0.32040 -0.26113 0.24545 0.13135 -0.27957 4 1PZ -0.00521 -0.20886 0.22695 0.09296 0.43934 5 2 H 1S -0.12545 -0.17897 0.27361 0.24315 -0.13218 6 3 C 1S 0.00034 -0.04943 -0.08802 -0.04105 0.02028 7 1PX 0.28541 -0.01749 0.03319 0.41959 0.08028 8 1PY -0.32023 0.26130 -0.24552 0.13134 0.27954 9 1PZ 0.00508 -0.20885 0.22697 -0.09276 0.43934 10 4 C 1S -0.03114 0.03210 -0.00412 0.01122 0.03912 11 1PX 0.13190 0.46000 0.17755 0.31996 0.11976 12 1PY 0.41995 0.04557 -0.38727 -0.10201 -0.03800 13 1PZ 0.13140 -0.13611 -0.04995 -0.08464 0.43019 14 5 H 1S -0.09221 -0.32622 -0.15199 -0.27010 -0.01921 15 6 C 1S -0.03116 -0.03209 0.00412 0.01121 -0.03913 16 1PX -0.13164 0.46005 0.17763 -0.31989 0.11985 17 1PY 0.41990 -0.04583 0.38733 -0.10189 0.03799 18 1PZ -0.13146 -0.13602 -0.04998 0.08475 0.43014 19 7 H 1S -0.12530 0.17903 -0.27369 0.24311 0.13211 20 8 H 1S -0.28241 0.11702 0.31193 0.21053 -0.04194 21 9 H 1S -0.09205 0.32625 0.15205 -0.27005 0.01929 22 10 H 1S -0.28243 -0.11686 -0.31201 0.21047 0.04189 11 12 13 14 15 O V V V V Eigenvalues -- -0.34898 0.01886 0.06835 0.16139 0.18407 1 1 C 1S -0.00764 0.00180 0.00636 0.27291 -0.12236 2 1PX -0.06325 -0.07114 0.07833 0.58014 0.05221 3 1PY 0.08618 0.12670 -0.17326 0.00671 -0.31888 4 1PZ -0.41924 -0.42438 0.51977 -0.09223 -0.15343 5 2 H 1S -0.04318 0.04015 0.05049 0.04420 0.44215 6 3 C 1S -0.00763 -0.00180 0.00635 -0.27298 -0.12225 7 1PX 0.06326 -0.07115 -0.07831 0.58011 -0.05246 8 1PY 0.08619 -0.12670 -0.17326 -0.00686 -0.31890 9 1PZ 0.41927 -0.42441 -0.51975 -0.09214 0.15347 10 4 C 1S 0.01918 -0.01702 -0.02603 0.00623 0.01121 11 1PX -0.05462 0.06562 -0.08376 0.14331 0.04842 12 1PY 0.18231 -0.18419 0.09746 -0.00879 -0.25304 13 1PZ -0.52355 0.50853 -0.41694 -0.02567 -0.06339 14 5 H 1S -0.01261 0.00467 0.00880 0.21312 0.07243 15 6 C 1S 0.01918 0.01702 -0.02603 -0.00624 0.01119 16 1PX 0.05463 0.06563 0.08376 0.14328 -0.04849 17 1PY 0.18231 0.18420 0.09745 0.00870 -0.25305 18 1PZ 0.52357 0.50855 0.41692 -0.02566 0.06341 19 7 H 1S -0.04317 -0.04014 0.05050 -0.04401 0.44218 20 8 H 1S -0.00308 -0.00162 -0.00272 -0.10843 -0.29287 21 9 H 1S -0.01261 -0.00467 0.00880 -0.21307 0.07252 22 10 H 1S -0.00308 0.00163 -0.00272 0.10834 -0.29290 16 17 18 19 20 V V V V V Eigenvalues -- 0.19479 0.21342 0.21382 0.21853 0.23024 1 1 C 1S 0.34415 0.23773 -0.28546 -0.16384 0.23344 2 1PX -0.02949 -0.16808 0.14319 0.09992 -0.21360 3 1PY 0.21517 -0.27115 0.20939 -0.11632 -0.02169 4 1PZ 0.04704 -0.08898 0.02391 -0.06699 0.01495 5 2 H 1S -0.46502 0.01393 0.07842 0.22805 -0.19473 6 3 C 1S -0.34408 0.24019 0.28351 -0.16374 0.23421 7 1PX -0.02947 0.16929 0.14180 -0.09991 0.21240 8 1PY -0.21524 -0.27287 -0.20710 -0.11632 -0.02423 9 1PZ 0.04708 0.08916 0.02314 0.06699 -0.01417 10 4 C 1S -0.15691 -0.22560 0.03786 -0.27992 -0.29870 11 1PX -0.13278 -0.41199 0.14962 0.08587 0.20187 12 1PY 0.06035 -0.12790 0.44240 0.29153 -0.23143 13 1PZ 0.05175 0.03667 0.12500 0.07990 -0.09914 14 5 H 1S -0.01643 -0.22557 0.06622 0.25385 0.40598 15 6 C 1S 0.15682 -0.22600 -0.03592 -0.27994 -0.29974 16 1PX -0.13268 0.41323 0.14617 -0.08586 -0.19910 17 1PY -0.06037 -0.13160 -0.44139 0.29143 -0.23086 18 1PZ 0.05173 -0.03563 0.12532 -0.07987 0.09858 19 7 H 1S 0.46503 0.01316 -0.07859 0.22799 -0.19297 20 8 H 1S 0.25913 0.20619 0.33112 0.38947 -0.06900 21 9 H 1S 0.01640 -0.22606 -0.06439 0.25388 0.40419 22 10 H 1S -0.25905 0.20351 -0.33291 0.38939 -0.06684 21 22 V V Eigenvalues -- 0.23065 0.23267 1 1 C 1S -0.10210 -0.00522 2 1PX -0.13888 0.19146 3 1PY 0.34916 0.18824 4 1PZ 0.10308 0.00700 5 2 H 1S -0.23598 -0.05744 6 3 C 1S 0.10030 0.00535 7 1PX -0.14053 0.19157 8 1PY -0.34898 -0.18820 9 1PZ 0.10319 0.00697 10 4 C 1S 0.17147 0.39543 11 1PX 0.34526 -0.20188 12 1PY -0.06664 0.05206 13 1PZ -0.06716 0.05207 14 5 H 1S 0.19328 -0.44747 15 6 C 1S -0.16920 -0.39559 16 1PX 0.34679 -0.20207 17 1PY 0.06842 -0.05219 18 1PZ -0.06792 0.05214 19 7 H 1S 0.23746 0.05728 20 8 H 1S -0.29279 -0.14670 21 9 H 1S -0.19635 0.44777 22 10 H 1S 0.29336 0.14662 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12455 2 1PX -0.01655 0.97668 3 1PY 0.06569 -0.02885 1.03437 4 1PZ 0.02347 -0.00704 0.02297 0.98322 5 2 H 1S 0.55836 -0.31717 0.69456 0.25373 0.85379 6 3 C 1S 0.26103 0.46609 -0.01204 -0.08413 -0.02557 7 1PX -0.46607 -0.65259 0.00674 0.14460 0.03834 8 1PY -0.01202 -0.00672 0.08659 0.01476 0.00748 9 1PZ 0.08412 0.14459 -0.01476 0.20854 0.01009 10 4 C 1S 0.32349 -0.27813 -0.41500 -0.07945 -0.01436 11 1PX 0.30943 -0.09576 -0.38201 0.05320 -0.00857 12 1PY 0.40467 -0.36655 -0.27669 -0.32752 -0.02878 13 1PZ 0.07958 0.05675 -0.32657 0.86333 -0.01367 14 5 H 1S -0.01394 -0.00359 0.01236 0.00287 -0.02140 15 6 C 1S -0.00504 -0.01149 0.00785 0.00241 0.03534 16 1PX 0.02045 0.03005 0.00483 -0.01500 -0.03928 17 1PY 0.00024 -0.01199 -0.00530 0.01494 0.01858 18 1PZ -0.01025 0.00463 -0.02418 -0.00462 -0.05853 19 7 H 1S -0.02558 -0.03835 0.00747 -0.01008 -0.00504 20 8 H 1S -0.00128 0.01390 0.02309 0.00473 0.09276 21 9 H 1S 0.05244 0.07697 -0.00420 -0.01272 -0.01378 22 10 H 1S -0.01907 -0.02702 -0.00071 0.00246 0.00685 6 7 8 9 10 6 3 C 1S 1.12456 7 1PX 0.01654 0.97669 8 1PY 0.06570 0.02884 1.03437 9 1PZ -0.02347 -0.00703 -0.02297 0.98322 10 4 C 1S -0.00504 0.01149 0.00785 -0.00241 1.13716 11 1PX -0.02046 0.03005 -0.00483 -0.01500 -0.03395 12 1PY 0.00024 0.01199 -0.00530 -0.01493 -0.06105 13 1PZ 0.01025 0.00462 0.02418 -0.00462 -0.01197 14 5 H 1S 0.05245 -0.07697 -0.00420 0.01272 0.55664 15 6 C 1S 0.32347 0.27811 -0.41502 0.07945 -0.01588 16 1PX -0.30940 -0.09575 0.38200 0.05322 0.01352 17 1PY 0.40467 0.36654 -0.27675 0.32752 0.01506 18 1PZ -0.07957 0.05675 0.32657 0.86333 0.02482 19 7 H 1S 0.55837 0.31722 0.69453 -0.25373 0.03534 20 8 H 1S -0.01907 0.02703 -0.00071 -0.00246 0.55024 21 9 H 1S -0.01393 0.00358 0.01236 -0.00287 0.00616 22 10 H 1S -0.00128 -0.01390 0.02309 -0.00473 0.00238 11 12 13 14 15 11 1PX 1.09593 12 1PY -0.04382 1.06209 13 1PZ -0.02284 0.02176 1.03960 14 5 H 1S -0.79892 0.03835 0.13689 0.85370 15 6 C 1S -0.01352 0.01506 -0.02482 0.00616 1.13716 16 1PX 0.00464 0.00338 -0.00695 -0.00308 0.03395 17 1PY -0.00338 0.02290 -0.08919 -0.00704 -0.06106 18 1PZ -0.00695 0.08919 -0.17915 -0.00789 0.01197 19 7 H 1S 0.03928 0.01858 0.05853 -0.01378 -0.01435 20 8 H 1S 0.30274 -0.70447 -0.26801 -0.01343 0.00237 21 9 H 1S 0.00308 -0.00704 0.00789 0.00684 0.55665 22 10 H 1S 0.01191 -0.00146 0.00827 -0.00193 0.55025 16 17 18 19 20 16 1PX 1.09593 17 1PY 0.04381 1.06209 18 1PZ -0.02284 -0.02176 1.03959 19 7 H 1S 0.00857 -0.02877 0.01366 0.85379 20 8 H 1S -0.01190 -0.00145 -0.00827 0.00685 0.83891 21 9 H 1S 0.79892 0.03831 -0.13688 -0.02139 -0.00193 22 10 H 1S -0.30278 -0.70445 0.26801 0.09275 0.02498 21 22 21 9 H 1S 0.85370 22 10 H 1S -0.01344 0.83892 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12455 2 1PX 0.00000 0.97668 3 1PY 0.00000 0.00000 1.03437 4 1PZ 0.00000 0.00000 0.00000 0.98322 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85379 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 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 3 C 1S 1.12456 7 1PX 0.00000 0.97669 8 1PY 0.00000 0.00000 1.03437 9 1PZ 0.00000 0.00000 0.00000 0.98322 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.13716 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 1.09593 12 1PY 0.00000 1.06209 13 1PZ 0.00000 0.00000 1.03960 14 5 H 1S 0.00000 0.00000 0.00000 0.85370 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.13716 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 1.09593 17 1PY 0.00000 1.06209 18 1PZ 0.00000 0.00000 1.03959 19 7 H 1S 0.00000 0.00000 0.00000 0.85379 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83891 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 0.85370 22 10 H 1S 0.00000 0.83892 Gross orbital populations: 1 1 1 C 1S 1.12455 2 1PX 0.97668 3 1PY 1.03437 4 1PZ 0.98322 5 2 H 1S 0.85379 6 3 C 1S 1.12456 7 1PX 0.97669 8 1PY 1.03437 9 1PZ 0.98322 10 4 C 1S 1.13716 11 1PX 1.09593 12 1PY 1.06209 13 1PZ 1.03960 14 5 H 1S 0.85370 15 6 C 1S 1.13716 16 1PX 1.09593 17 1PY 1.06209 18 1PZ 1.03959 19 7 H 1S 0.85379 20 8 H 1S 0.83891 21 9 H 1S 0.85370 22 10 H 1S 0.83892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118817 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.118835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.334772 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853701 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.334768 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 H 0.000000 0.000000 0.000000 0.000000 3 C 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 0.853785 0.000000 0.000000 0.000000 8 H 0.000000 0.838915 0.000000 0.000000 9 H 0.000000 0.000000 0.853703 0.000000 10 H 0.000000 0.000000 0.000000 0.838917 Mulliken charges: 1 1 C -0.118817 2 H 0.146212 3 C -0.118835 4 C -0.334772 5 H 0.146299 6 C -0.334768 7 H 0.146215 8 H 0.161085 9 H 0.146297 10 H 0.161083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027396 3 C 0.027380 4 C -0.027388 6 C -0.027388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1498 Z= 0.0000 Tot= 0.1498 N-N= 6.992913946458D+01 E-N=-1.134649419159D+02 KE=-1.293994415734D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.005610 -0.989579 2 O -0.915565 -0.898594 3 O -0.779513 -0.772036 4 O -0.659366 -0.657851 5 O -0.604387 -0.576815 6 O -0.534753 -0.477687 7 O -0.519377 -0.490747 8 O -0.459191 -0.456896 9 O -0.430128 -0.425244 10 O -0.412489 -0.387891 11 O -0.348979 -0.336632 12 V 0.018865 -0.244887 13 V 0.068349 -0.213011 14 V 0.161395 -0.167884 15 V 0.184068 -0.225670 16 V 0.194792 -0.246611 17 V 0.213416 -0.153634 18 V 0.213824 -0.156026 19 V 0.218534 -0.215421 20 V 0.230243 -0.191964 21 V 0.230649 -0.165359 22 V 0.232670 -0.198791 Total kinetic energy from orbitals=-1.293994415734D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002143507 -0.001338282 -0.003877690 2 1 0.013514957 0.027705878 -0.010105337 3 6 -0.000792415 0.002432181 0.003876656 4 6 -0.009474386 0.007171097 -0.000927351 5 1 -0.002151742 0.009943921 -0.002731900 6 6 0.004767436 -0.010905807 0.000926297 7 1 0.030095729 0.006681097 0.010106636 8 1 -0.017416419 -0.026531756 0.010878824 9 1 0.009170078 -0.004402319 0.002732623 10 1 -0.029856745 -0.010756009 -0.010878758 ------------------------------------------------------------------- Cartesian Forces: Max 0.030095729 RMS 0.012787336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033522022 RMS 0.014735966 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 --- 0.00882 0.01854 0.01854 0.02727 0.02727 Eigenvalues --- 0.02727 0.02727 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.28215 0.28216 0.29105 0.29105 0.33319 Eigenvalues --- 0.34018 0.34019 0.54643 0.54647 RFO step: Lambda=-2.07639690D-02 EMin= 8.82411668D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05703323 RMS(Int)= 0.00046658 Iteration 2 RMS(Cart)= 0.00087662 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18370 -0.03243 0.00000 -0.10706 -0.10706 2.07664 R2 2.81795 -0.02245 0.00000 -0.06342 -0.06342 2.75454 R3 2.55447 -0.03026 0.00000 -0.05334 -0.05334 2.50113 R4 2.55450 -0.03027 0.00000 -0.05336 -0.05336 2.50114 R5 2.18370 -0.03243 0.00000 -0.10707 -0.10707 2.07663 R6 2.07300 -0.00964 0.00000 -0.02671 -0.02671 2.04629 R7 2.16485 -0.03352 0.00000 -0.10751 -0.10751 2.05734 R8 2.07298 -0.00964 0.00000 -0.02670 -0.02670 2.04628 R9 2.16484 -0.03352 0.00000 -0.10750 -0.10750 2.05734 A1 2.02601 -0.00425 0.00000 -0.01876 -0.01876 2.00725 A2 2.12158 -0.00260 0.00000 -0.00962 -0.00963 2.11196 A3 2.13532 0.00686 0.00000 0.02852 0.02851 2.16384 A4 2.13527 0.00687 0.00000 0.02855 0.02854 2.16381 A5 2.02616 -0.00427 0.00000 -0.01884 -0.01885 2.00731 A6 2.12149 -0.00259 0.00000 -0.00956 -0.00957 2.11192 A7 2.09862 0.00685 0.00000 0.03788 0.03788 2.13650 A8 2.17751 -0.00490 0.00000 -0.02708 -0.02708 2.15042 A9 2.00705 -0.00195 0.00000 -0.01080 -0.01080 1.99625 A10 2.09860 0.00685 0.00000 0.03788 0.03788 2.13649 A11 2.17745 -0.00489 0.00000 -0.02706 -0.02706 2.15039 A12 2.00712 -0.00196 0.00000 -0.01083 -0.01083 1.99629 D1 2.55913 -0.00023 0.00000 -0.00786 -0.00786 2.55128 D2 -0.55793 -0.00049 0.00000 -0.01419 -0.01418 -0.57211 D3 -0.60701 0.00003 0.00000 -0.00151 -0.00152 -0.60853 D4 2.55912 -0.00023 0.00000 -0.00784 -0.00784 2.55128 D5 -0.01133 0.00001 0.00000 0.00066 0.00067 -0.01066 D6 3.12508 -0.00004 0.00000 -0.00024 -0.00024 3.12484 D7 -3.12705 -0.00026 0.00000 -0.00595 -0.00595 -3.13300 D8 0.00936 -0.00030 0.00000 -0.00685 -0.00686 0.00250 D9 -3.12706 -0.00026 0.00000 -0.00593 -0.00594 -3.13300 D10 0.00934 -0.00030 0.00000 -0.00683 -0.00684 0.00250 D11 -0.01132 0.00001 0.00000 0.00066 0.00066 -0.01066 D12 3.12508 -0.00004 0.00000 -0.00025 -0.00024 3.12484 Item Value Threshold Converged? Maximum Force 0.033522 0.000450 NO RMS Force 0.014736 0.000300 NO Maximum Displacement 0.164139 0.001800 NO RMS Displacement 0.057012 0.001200 NO Predicted change in Energy=-1.105434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010078 -0.907407 0.121346 2 1 0 -0.485290 -1.822060 0.475781 3 6 0 -0.880153 0.220996 -0.121351 4 6 0 1.317843 -0.874447 -0.079719 5 1 0 1.954769 -1.731141 0.101852 6 6 0 -0.543710 1.485177 0.079719 7 1 0 -1.884994 -0.047832 -0.475782 8 1 0 1.843063 0.006733 -0.444309 9 1 0 -1.228636 2.303998 -0.101846 10 1 0 0.435525 1.790844 0.444309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098910 0.000000 3 C 1.457637 2.164847 0.000000 4 C 1.323542 2.111360 2.456199 0.000000 5 H 2.112047 2.470218 3.449267 1.082852 0.000000 6 C 2.456191 3.331381 1.323547 3.009755 4.072786 7 H 2.164886 2.452046 1.098906 3.331415 4.232136 8 H 2.124960 3.100367 2.750658 1.088697 1.825096 9 H 3.449254 4.232089 2.112042 4.072783 5.143725 10 H 2.750613 3.728534 2.124948 2.856023 3.850942 6 7 8 9 10 6 C 0.000000 7 H 2.111337 0.000000 8 H 2.856061 3.728589 0.000000 9 H 1.082847 2.470170 3.850979 0.000000 10 H 1.088696 3.100340 2.440052 1.825115 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719111 0.556616 0.118531 2 1 0 -1.131761 1.512042 0.471354 3 6 0 0.719119 0.556617 -0.118534 4 6 0 -1.502445 -0.490513 -0.085604 5 1 0 -2.570230 -0.459939 0.091786 6 6 0 1.502436 -0.490531 0.085605 7 1 0 1.131829 1.512016 -0.471350 8 1 0 -1.134524 -1.448645 -0.448757 9 1 0 2.570219 -0.459963 -0.091779 10 1 0 1.134468 -1.448644 0.448756 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1950373 5.8450676 4.6992121 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8924901664 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\optmin_butadiene_symmetrybroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001780 -0.000004 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.471947322688E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010344742 -0.009590973 0.003267318 2 1 0.000190973 0.001702248 -0.000215175 3 6 -0.011730833 -0.007815302 -0.003267392 4 6 0.016595877 0.000398034 -0.002579623 5 1 0.001254683 0.001780601 -0.000799821 6 6 0.004250411 0.016039078 0.002579828 7 1 0.001700464 -0.000216405 0.000214946 8 1 -0.000279023 -0.003698186 0.001154724 9 1 0.002024145 0.000808422 0.000800119 10 1 -0.003661955 0.000592484 -0.001154926 ------------------------------------------------------------------- Cartesian Forces: Max 0.016595877 RMS 0.005859965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017662208 RMS 0.005074947 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= -1.01D-02 DEPred=-1.11D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6343D-01 Trust test= 9.18D-01 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.01857 0.01857 0.02727 0.02727 Eigenvalues --- 0.02727 0.02727 0.15528 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16106 0.21067 0.22000 Eigenvalues --- 0.25592 0.28216 0.28647 0.29105 0.33897 Eigenvalues --- 0.34018 0.35566 0.54645 0.69170 RFO step: Lambda=-1.76275826D-03 EMin= 8.82103311D-03 Quartic linear search produced a step of -0.04532. Iteration 1 RMS(Cart)= 0.03726381 RMS(Int)= 0.00024953 Iteration 2 RMS(Cart)= 0.00033121 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07664 -0.00157 0.00485 -0.01938 -0.01453 2.06211 R2 2.75454 0.01195 0.00287 0.02575 0.02862 2.78316 R3 2.50113 0.01766 0.00242 0.02388 0.02630 2.52743 R4 2.50114 0.01766 0.00242 0.02388 0.02629 2.52744 R5 2.07663 -0.00157 0.00485 -0.01938 -0.01453 2.06210 R6 2.04629 -0.00080 0.00121 -0.00573 -0.00452 2.04177 R7 2.05734 -0.00351 0.00487 -0.02559 -0.02072 2.03662 R8 2.04628 -0.00080 0.00121 -0.00573 -0.00452 2.04177 R9 2.05734 -0.00351 0.00487 -0.02559 -0.02071 2.03663 A1 2.00725 -0.00220 0.00085 -0.01301 -0.01216 1.99509 A2 2.11196 -0.00089 0.00044 -0.00402 -0.00358 2.10838 A3 2.16384 0.00308 -0.00129 0.01709 0.01579 2.17963 A4 2.16381 0.00309 -0.00129 0.01711 0.01581 2.17962 A5 2.00731 -0.00221 0.00085 -0.01306 -0.01221 1.99510 A6 2.11192 -0.00088 0.00043 -0.00398 -0.00355 2.10837 A7 2.13650 0.00184 -0.00172 0.01600 0.01429 2.15078 A8 2.15042 0.00078 0.00123 0.00089 0.00212 2.15254 A9 1.99625 -0.00262 0.00049 -0.01691 -0.01643 1.97983 A10 2.13649 0.00184 -0.00172 0.01601 0.01429 2.15078 A11 2.15039 0.00078 0.00123 0.00091 0.00214 2.15253 A12 1.99629 -0.00262 0.00049 -0.01694 -0.01645 1.97984 D1 2.55128 -0.00027 0.00036 -0.02715 -0.02680 2.52448 D2 -0.57211 -0.00034 0.00064 -0.03129 -0.03064 -0.60275 D3 -0.60853 -0.00021 0.00007 -0.02300 -0.02294 -0.63147 D4 2.55128 -0.00027 0.00036 -0.02715 -0.02679 2.52449 D5 -0.01066 0.00006 -0.00003 0.00270 0.00267 -0.00799 D6 3.12484 -0.00004 0.00001 -0.00086 -0.00084 3.12400 D7 -3.13300 0.00000 0.00027 -0.00161 -0.00135 -3.13435 D8 0.00250 -0.00010 0.00031 -0.00517 -0.00486 -0.00236 D9 -3.13300 0.00000 0.00027 -0.00161 -0.00134 -3.13434 D10 0.00250 -0.00010 0.00031 -0.00516 -0.00485 -0.00235 D11 -0.01066 0.00006 -0.00003 0.00270 0.00267 -0.00799 D12 3.12484 -0.00004 0.00001 -0.00085 -0.00084 3.12400 Item Value Threshold Converged? Maximum Force 0.017662 0.000450 NO RMS Force 0.005075 0.000300 NO Maximum Displacement 0.096631 0.001800 NO RMS Displacement 0.037268 0.001200 NO Predicted change in Energy=-9.034768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017155 -0.911390 0.122345 2 1 0 -0.484406 -1.808855 0.488070 3 6 0 -0.882372 0.228815 -0.122352 4 6 0 1.338172 -0.902056 -0.086510 5 1 0 1.972596 -1.757315 0.096325 6 6 0 -0.565823 1.511382 0.086512 7 1 0 -1.871930 -0.050073 -0.488075 8 1 0 1.872409 -0.044402 -0.461387 9 1 0 -1.249934 2.327441 -0.096317 10 1 0 0.392627 1.831313 0.461388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091220 0.000000 3 C 1.472784 2.164045 0.000000 4 C 1.337458 2.115235 2.492182 0.000000 5 H 2.130732 2.488570 3.484735 1.080459 0.000000 6 C 2.492182 3.345422 1.337462 3.078931 4.138605 7 H 2.164052 2.443644 1.091218 3.345427 4.246949 8 H 2.129408 3.093435 2.788980 1.077735 1.804204 9 H 3.484732 4.246939 2.130730 4.138604 5.206443 10 H 2.788968 3.744425 2.129406 2.943731 3.937998 6 7 8 9 10 6 C 0.000000 7 H 2.115231 0.000000 8 H 2.943745 3.744438 0.000000 9 H 1.080457 2.488559 3.938013 0.000000 10 H 1.077736 3.093429 2.561166 1.804213 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726069 0.554174 0.122864 2 1 0 -1.119750 1.503814 0.488872 3 6 0 0.726070 0.554175 -0.122866 4 6 0 -1.537094 -0.488731 -0.085416 5 1 0 -2.601370 -0.457089 0.098177 6 6 0 1.537094 -0.488736 0.085417 7 1 0 1.119763 1.503809 -0.488867 8 1 0 -1.194914 -1.439366 -0.460539 9 1 0 2.601369 -0.457090 -0.098170 10 1 0 1.194897 -1.439369 0.460534 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3144534 5.6235989 4.5672909 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5645093490 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\optmin_butadiene_symmetrybroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001601 -0.000003 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.465777631842E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003526387 0.002345055 -0.000841948 2 1 -0.000899708 -0.000899209 0.000674266 3 6 0.003103194 0.002888799 0.000842976 4 6 -0.005487733 0.000017554 0.000708555 5 1 -0.000369859 0.000182568 -0.000089937 6 6 -0.001260208 -0.005346030 -0.000709210 7 1 -0.001084368 -0.000666893 -0.000674649 8 1 0.000993230 0.001189536 -0.000400380 9 1 0.000091762 -0.000401287 0.000090068 10 1 0.001387303 0.000689908 0.000400260 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487733 RMS 0.001899515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004832214 RMS 0.001550458 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= -6.17D-04 DEPred=-9.03D-04 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 8.4853D-01 2.7283D-01 Trust test= 6.83D-01 RLast= 9.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00876 0.01858 0.01859 0.02726 0.02727 Eigenvalues --- 0.02727 0.02730 0.15178 0.15999 0.16000 Eigenvalues --- 0.16000 0.16027 0.16134 0.22000 0.22731 Eigenvalues --- 0.27417 0.28216 0.28621 0.29105 0.33800 Eigenvalues --- 0.34018 0.36020 0.54645 0.79162 RFO step: Lambda=-2.80803003D-05 EMin= 8.75591550D-03 Quartic linear search produced a step of -0.23659. Iteration 1 RMS(Cart)= 0.01037423 RMS(Int)= 0.00001742 Iteration 2 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06211 0.00138 0.00344 0.00216 0.00560 2.06771 R2 2.78316 -0.00355 -0.00677 0.00005 -0.00673 2.77643 R3 2.52743 -0.00483 -0.00622 0.00070 -0.00552 2.52191 R4 2.52744 -0.00483 -0.00622 0.00070 -0.00552 2.52191 R5 2.06210 0.00138 0.00344 0.00216 0.00560 2.06770 R6 2.04177 -0.00038 0.00107 -0.00143 -0.00036 2.04142 R7 2.03662 0.00158 0.00490 0.00109 0.00599 2.04261 R8 2.04177 -0.00038 0.00107 -0.00142 -0.00035 2.04141 R9 2.03663 0.00158 0.00490 0.00108 0.00598 2.04261 A1 1.99509 0.00055 0.00288 -0.00111 0.00177 1.99686 A2 2.10838 0.00125 0.00085 0.00403 0.00488 2.11325 A3 2.17963 -0.00180 -0.00374 -0.00290 -0.00664 2.17299 A4 2.17962 -0.00180 -0.00374 -0.00289 -0.00663 2.17299 A5 1.99510 0.00055 0.00289 -0.00112 0.00177 1.99687 A6 2.10837 0.00125 0.00084 0.00404 0.00488 2.11325 A7 2.15078 -0.00038 -0.00338 0.00085 -0.00253 2.14826 A8 2.15254 0.00042 -0.00050 0.00297 0.00247 2.15501 A9 1.97983 -0.00003 0.00389 -0.00381 0.00007 1.97990 A10 2.15078 -0.00038 -0.00338 0.00086 -0.00253 2.14825 A11 2.15253 0.00042 -0.00051 0.00297 0.00247 2.15500 A12 1.97984 -0.00003 0.00389 -0.00382 0.00007 1.97991 D1 2.52448 -0.00007 0.00634 -0.00817 -0.00183 2.52264 D2 -0.60275 -0.00011 0.00725 -0.01010 -0.00285 -0.60560 D3 -0.63147 -0.00004 0.00543 -0.00625 -0.00082 -0.63229 D4 2.52449 -0.00007 0.00634 -0.00818 -0.00184 2.52264 D5 -0.00799 0.00009 -0.00063 0.00311 0.00248 -0.00551 D6 3.12400 0.00014 0.00020 0.00401 0.00421 3.12821 D7 -3.13435 0.00005 0.00032 0.00112 0.00144 -3.13291 D8 -0.00236 0.00011 0.00115 0.00202 0.00317 0.00081 D9 -3.13434 0.00005 0.00032 0.00111 0.00143 -3.13291 D10 -0.00235 0.00011 0.00115 0.00202 0.00316 0.00081 D11 -0.00799 0.00009 -0.00063 0.00311 0.00248 -0.00550 D12 3.12400 0.00014 0.00020 0.00402 0.00421 3.12822 Item Value Threshold Converged? Maximum Force 0.004832 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.024630 0.001800 NO RMS Displacement 0.010373 0.001200 NO Predicted change in Energy=-7.750228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014100 -0.911232 0.123583 2 1 0 -0.487413 -1.811008 0.492534 3 6 0 -0.882930 0.225809 -0.123586 4 6 0 1.331919 -0.894013 -0.086297 5 1 0 1.969326 -1.746886 0.096199 6 6 0 -0.559457 1.503427 0.086299 7 1 0 -1.874722 -0.052498 -0.492540 8 1 0 1.864712 -0.031368 -0.460897 9 1 0 -1.240550 2.321835 -0.096195 10 1 0 0.403508 1.820796 0.460900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094183 0.000000 3 C 1.469224 2.164408 0.000000 4 C 1.334538 2.117993 2.482126 0.000000 5 H 2.126493 2.489329 3.474938 1.080271 0.000000 6 C 2.482124 3.340015 1.334539 3.058564 4.118177 7 H 2.164413 2.446907 1.094182 3.340019 4.241965 8 H 2.130854 3.099781 2.780189 1.080903 1.806738 9 H 3.474935 4.241958 2.126491 4.118176 5.186020 10 H 2.780180 3.739617 2.130852 2.920883 3.913201 6 7 8 9 10 6 C 0.000000 7 H 2.117990 0.000000 8 H 2.920893 3.739628 0.000000 9 H 1.080270 2.489321 3.913211 0.000000 10 H 1.080903 3.099776 2.532851 1.806744 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724141 0.555732 0.123583 2 1 0 -1.119926 1.506766 0.492535 3 6 0 0.724143 0.555732 -0.123586 4 6 0 -1.526846 -0.489546 -0.086297 5 1 0 -2.591226 -0.461724 0.096199 6 6 0 1.526844 -0.489550 0.086299 7 1 0 1.119936 1.506760 -0.492540 8 1 0 -1.179585 -1.442140 -0.460897 9 1 0 2.591224 -0.461727 -0.096195 10 1 0 1.179573 -1.442139 0.460900 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2088908 5.6858844 4.6045998 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6409223092 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\optmin_butadiene_symmetrybroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000302 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464944479408E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000699334 -0.000397851 0.000155292 2 1 -0.000028713 0.000124706 0.000106330 3 6 -0.000223190 0.000774618 -0.000155229 4 6 -0.000814154 0.000030867 0.000043137 5 1 0.000113629 0.000155729 -0.000117011 6 6 -0.000159405 -0.000800865 -0.000043309 7 1 0.000114442 -0.000057760 -0.000106364 8 1 0.000168079 -0.000089432 0.000000938 9 1 0.000178059 0.000074986 0.000117114 10 1 -0.000048080 0.000185000 -0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814154 RMS 0.000311441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513475 RMS 0.000179766 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= -8.33D-05 DEPred=-7.75D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.6764D-02 Trust test= 1.08D+00 RLast= 2.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00856 0.01861 0.01865 0.02708 0.02727 Eigenvalues --- 0.02727 0.02736 0.14884 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16187 0.21699 0.22000 Eigenvalues --- 0.27742 0.28216 0.28659 0.29105 0.33695 Eigenvalues --- 0.34018 0.37329 0.54645 0.74886 RFO step: Lambda=-1.12703672D-05 EMin= 8.56229217D-03 Quartic linear search produced a step of 0.06228. Iteration 1 RMS(Cart)= 0.00810580 RMS(Int)= 0.00002938 Iteration 2 RMS(Cart)= 0.00004864 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06771 -0.00005 0.00035 -0.00039 -0.00004 2.06766 R2 2.77643 0.00025 -0.00042 0.00118 0.00076 2.77719 R3 2.52191 -0.00051 -0.00034 -0.00070 -0.00104 2.52087 R4 2.52191 -0.00051 -0.00034 -0.00070 -0.00104 2.52087 R5 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06766 R6 2.04142 -0.00008 -0.00002 -0.00031 -0.00033 2.04108 R7 2.04261 0.00001 0.00037 -0.00023 0.00015 2.04276 R8 2.04141 -0.00008 -0.00002 -0.00031 -0.00033 2.04108 R9 2.04261 0.00001 0.00037 -0.00023 0.00015 2.04276 A1 1.99686 0.00002 0.00011 -0.00020 -0.00009 1.99677 A2 2.11325 0.00019 0.00030 0.00108 0.00138 2.11464 A3 2.17299 -0.00022 -0.00041 -0.00089 -0.00131 2.17169 A4 2.17299 -0.00022 -0.00041 -0.00089 -0.00130 2.17169 A5 1.99687 0.00002 0.00011 -0.00020 -0.00009 1.99677 A6 2.11325 0.00019 0.00030 0.00108 0.00139 2.11464 A7 2.14826 0.00015 -0.00016 0.00122 0.00106 2.14932 A8 2.15501 0.00012 0.00015 0.00084 0.00099 2.15600 A9 1.97990 -0.00027 0.00000 -0.00207 -0.00206 1.97784 A10 2.14825 0.00015 -0.00016 0.00122 0.00106 2.14931 A11 2.15500 0.00012 0.00015 0.00084 0.00100 2.15600 A12 1.97991 -0.00027 0.00000 -0.00207 -0.00207 1.97784 D1 2.52264 -0.00012 -0.00011 -0.01504 -0.01515 2.50749 D2 -0.60560 -0.00011 -0.00018 -0.01415 -0.01433 -0.61993 D3 -0.63229 -0.00014 -0.00005 -0.01593 -0.01598 -0.64827 D4 2.52264 -0.00012 -0.00011 -0.01504 -0.01515 2.50749 D5 -0.00551 0.00003 0.00015 0.00104 0.00120 -0.00431 D6 3.12821 -0.00001 0.00026 -0.00057 -0.00031 3.12791 D7 -3.13291 0.00005 0.00009 0.00200 0.00209 -3.13082 D8 0.00081 0.00001 0.00020 0.00039 0.00058 0.00139 D9 -3.13291 0.00005 0.00009 0.00200 0.00209 -3.13082 D10 0.00081 0.00001 0.00020 0.00039 0.00058 0.00140 D11 -0.00550 0.00003 0.00015 0.00104 0.00120 -0.00431 D12 3.12822 -0.00001 0.00026 -0.00057 -0.00031 3.12791 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.021341 0.001800 NO RMS Displacement 0.008109 0.001200 NO Predicted change in Energy=-5.951602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014723 -0.910343 0.126572 2 1 0 -0.486835 -1.806617 0.503827 3 6 0 -0.881919 0.226209 -0.126575 4 6 0 1.331135 -0.894990 -0.088715 5 1 0 1.969696 -1.746350 0.095755 6 6 0 -0.560588 1.502893 0.088716 7 1 0 -1.870315 -0.052963 -0.503833 8 1 0 1.863540 -0.035726 -0.471765 9 1 0 -1.239939 2.322073 -0.095752 10 1 0 0.398996 1.820675 0.471769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094161 0.000000 3 C 1.469626 2.164689 0.000000 4 C 1.333988 2.118297 2.481154 0.000000 5 H 2.126447 2.490924 3.474497 1.080094 0.000000 6 C 2.481154 3.336257 1.333989 3.059402 4.118248 7 H 2.164689 2.450449 1.094161 3.336258 4.239428 8 H 2.130983 3.100338 2.779444 1.080980 1.805431 9 H 3.474496 4.239427 2.126447 4.118248 5.185605 10 H 2.779441 3.734029 2.130982 2.925383 3.915629 6 7 8 9 10 6 C 0.000000 7 H 2.118298 0.000000 8 H 2.925386 3.734032 0.000000 9 H 1.080094 2.490923 3.915633 0.000000 10 H 1.080980 3.100338 2.545854 1.805433 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723780 0.554632 0.126856 2 1 0 -1.116641 1.503530 0.504268 3 6 0 0.723780 0.554632 -0.126857 4 6 0 -1.527161 -0.488387 -0.088117 5 1 0 -2.590996 -0.462411 0.096770 6 6 0 1.527161 -0.488389 0.088117 7 1 0 1.116643 1.503530 -0.504267 8 1 0 -1.182463 -1.438582 -0.471304 9 1 0 2.590996 -0.462411 -0.096768 10 1 0 1.182459 -1.438582 0.471304 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2312475 5.6809192 4.6083093 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6436841850 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\optmin_butadiene_symmetrybroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464844588632E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063591 -0.000275430 0.000089255 2 1 0.000003723 0.000131456 0.000108966 3 6 -0.000252842 0.000126401 -0.000089165 4 6 -0.000132873 -0.000003960 -0.000148981 5 1 0.000115689 0.000020578 -0.000005850 6 6 -0.000034890 -0.000129062 0.000148949 7 1 0.000128685 -0.000027048 -0.000108997 8 1 0.000061976 -0.000014856 0.000022469 9 1 0.000047042 0.000107948 0.000005848 10 1 -0.000000100 0.000063975 -0.000022494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275430 RMS 0.000108151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189723 RMS 0.000078076 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= -9.99D-06 DEPred=-5.95D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4853D-01 9.2721D-02 Trust test= 1.68D+00 RLast= 3.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00206 0.01862 0.01922 0.02715 0.02727 Eigenvalues --- 0.02727 0.02973 0.14425 0.15999 0.16000 Eigenvalues --- 0.16000 0.16180 0.16479 0.21777 0.22000 Eigenvalues --- 0.27800 0.28216 0.28752 0.29105 0.34018 Eigenvalues --- 0.34451 0.37505 0.54645 0.91017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.76445380D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.15332 -2.15332 Iteration 1 RMS(Cart)= 0.03215963 RMS(Int)= 0.00045525 Iteration 2 RMS(Cart)= 0.00067346 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06766 -0.00007 -0.00009 -0.00035 -0.00044 2.06722 R2 2.77719 0.00019 0.00163 0.00016 0.00179 2.77898 R3 2.52087 0.00007 -0.00224 0.00038 -0.00186 2.51901 R4 2.52087 0.00007 -0.00224 0.00038 -0.00186 2.51901 R5 2.06766 -0.00007 -0.00009 -0.00035 -0.00044 2.06722 R6 2.04108 0.00005 -0.00072 0.00040 -0.00032 2.04077 R7 2.04276 0.00001 0.00032 0.00032 0.00064 2.04339 R8 2.04108 0.00005 -0.00072 0.00040 -0.00031 2.04077 R9 2.04276 0.00001 0.00032 0.00032 0.00064 2.04339 A1 1.99677 -0.00001 -0.00019 -0.00042 -0.00060 1.99617 A2 2.11464 0.00010 0.00298 0.00162 0.00460 2.11924 A3 2.17169 -0.00009 -0.00282 -0.00116 -0.00398 2.16771 A4 2.17169 -0.00009 -0.00281 -0.00116 -0.00397 2.16771 A5 1.99677 -0.00001 -0.00020 -0.00042 -0.00062 1.99615 A6 2.11464 0.00010 0.00299 0.00162 0.00461 2.11925 A7 2.14932 0.00010 0.00228 0.00110 0.00338 2.15270 A8 2.15600 0.00001 0.00214 -0.00002 0.00212 2.15812 A9 1.97784 -0.00011 -0.00444 -0.00104 -0.00548 1.97235 A10 2.14931 0.00010 0.00229 0.00110 0.00339 2.15270 A11 2.15600 0.00001 0.00215 -0.00001 0.00213 2.15813 A12 1.97784 -0.00011 -0.00446 -0.00104 -0.00550 1.97234 D1 2.50749 -0.00012 -0.03263 -0.02948 -0.06211 2.44538 D2 -0.61993 -0.00013 -0.03085 -0.03289 -0.06374 -0.68367 D3 -0.64827 -0.00010 -0.03441 -0.02608 -0.06049 -0.70876 D4 2.50749 -0.00012 -0.03263 -0.02949 -0.06211 2.44538 D5 -0.00431 -0.00001 0.00258 -0.00081 0.00177 -0.00254 D6 3.12791 0.00003 -0.00066 0.00484 0.00418 3.13209 D7 -3.13082 -0.00002 0.00450 -0.00441 0.00008 -3.13074 D8 0.00139 0.00001 0.00126 0.00124 0.00250 0.00389 D9 -3.13082 -0.00002 0.00450 -0.00442 0.00008 -3.13074 D10 0.00140 0.00001 0.00126 0.00124 0.00249 0.00389 D11 -0.00431 -0.00001 0.00258 -0.00081 0.00177 -0.00254 D12 3.12791 0.00003 -0.00066 0.00485 0.00418 3.13209 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.083909 0.001800 NO RMS Displacement 0.032196 0.001200 NO Predicted change in Energy=-1.649783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016951 -0.906945 0.136313 2 1 0 -0.483695 -1.788055 0.548229 3 6 0 -0.878092 0.227586 -0.136312 4 6 0 1.328693 -0.900257 -0.100724 5 1 0 1.971700 -1.745305 0.095943 6 6 0 -0.566277 1.501744 0.100725 7 1 0 -1.851525 -0.054238 -0.548235 8 1 0 1.858496 -0.053335 -0.514582 9 1 0 -1.238450 2.323783 -0.095946 10 1 0 0.380693 1.819882 0.514589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093927 0.000000 3 C 1.470573 2.164937 0.000000 4 C 1.333004 2.119923 2.478547 0.000000 5 H 2.127327 2.497069 3.473838 1.079926 0.000000 6 C 2.478549 3.321123 1.333002 3.066122 4.121247 7 H 2.164929 2.465626 1.093928 3.321115 4.229861 8 H 2.131574 3.102367 2.776854 1.081318 1.802310 9 H 3.473842 4.229873 2.127329 4.121248 5.186459 10 H 2.776867 3.710190 2.131577 2.945585 3.926465 6 7 8 9 10 6 C 0.000000 7 H 2.119928 0.000000 8 H 2.945573 3.710175 0.000000 9 H 1.079928 2.497081 3.926451 0.000000 10 H 1.081318 3.102374 2.598468 1.802302 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722043 0.550335 0.138931 2 1 0 -1.102219 1.489125 0.552229 3 6 0 0.722041 0.550335 -0.138930 4 6 0 -1.530103 -0.483653 -0.095180 5 1 0 -2.591088 -0.465078 0.105332 6 6 0 1.530104 -0.483648 0.095180 7 1 0 1.102203 1.489130 -0.552232 8 1 0 -1.194833 -1.424160 -0.510258 9 1 0 2.591091 -0.465074 -0.105338 10 1 0 1.194849 -1.424159 0.510260 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3202203 5.6528229 4.6183316 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6396337138 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\optmin_butadiene_symmetrybroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000614 -0.000001 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464652068006E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000774105 0.000083767 0.000173627 2 1 0.000094764 0.000016101 -0.000007418 3 6 -0.000100044 -0.000775897 -0.000173990 4 6 0.001138372 -0.000011988 -0.000184452 5 1 -0.000075979 -0.000266767 0.000086468 6 6 0.000253256 0.001113091 0.000184527 7 1 0.000037843 0.000089699 0.000007632 8 1 -0.000293409 0.000066426 -0.000036900 9 1 -0.000277340 -0.000012718 -0.000086510 10 1 -0.000003358 -0.000301713 0.000037017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138372 RMS 0.000379385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780997 RMS 0.000240076 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= -1.93D-05 DEPred=-1.65D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 8.4853D-01 3.7553D-01 Trust test= 1.17D+00 RLast= 1.25D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.01865 0.01949 0.02727 0.02727 Eigenvalues --- 0.02746 0.03046 0.15611 0.15999 0.16000 Eigenvalues --- 0.16000 0.16161 0.18498 0.22000 0.22499 Eigenvalues --- 0.27764 0.28216 0.28777 0.29105 0.34018 Eigenvalues --- 0.35076 0.39080 0.54645 0.81348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.82291435D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14884 0.00483 -0.15367 Iteration 1 RMS(Cart)= 0.01714560 RMS(Int)= 0.00012190 Iteration 2 RMS(Cart)= 0.00018827 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06722 -0.00006 -0.00007 -0.00017 -0.00025 2.06698 R2 2.77898 0.00015 0.00038 0.00035 0.00073 2.77971 R3 2.51901 0.00078 -0.00044 0.00064 0.00020 2.51922 R4 2.51901 0.00078 -0.00044 0.00064 0.00021 2.51921 R5 2.06722 -0.00006 -0.00007 -0.00017 -0.00025 2.06698 R6 2.04077 0.00018 -0.00010 0.00029 0.00019 2.04096 R7 2.04339 -0.00008 0.00012 -0.00011 0.00001 2.04341 R8 2.04077 0.00018 -0.00010 0.00029 0.00019 2.04096 R9 2.04339 -0.00008 0.00012 -0.00011 0.00001 2.04341 A1 1.99617 -0.00003 -0.00010 -0.00008 -0.00018 1.99598 A2 2.11924 -0.00018 0.00090 0.00015 0.00105 2.12029 A3 2.16771 0.00021 -0.00079 -0.00009 -0.00089 2.16682 A4 2.16771 0.00021 -0.00079 -0.00010 -0.00089 2.16683 A5 1.99615 -0.00003 -0.00011 -0.00008 -0.00018 1.99597 A6 2.11925 -0.00018 0.00090 0.00015 0.00105 2.12029 A7 2.15270 -0.00011 0.00067 -0.00012 0.00054 2.15324 A8 2.15812 -0.00024 0.00047 -0.00090 -0.00043 2.15768 A9 1.97235 0.00035 -0.00113 0.00101 -0.00012 1.97223 A10 2.15270 -0.00011 0.00067 -0.00012 0.00054 2.15324 A11 2.15813 -0.00024 0.00047 -0.00090 -0.00043 2.15769 A12 1.97234 0.00035 -0.00114 0.00101 -0.00012 1.97222 D1 2.44538 -0.00007 -0.01157 -0.01947 -0.03104 2.41434 D2 -0.68367 -0.00003 -0.01169 -0.01737 -0.02906 -0.71273 D3 -0.70876 -0.00011 -0.01146 -0.02156 -0.03302 -0.74178 D4 2.44538 -0.00007 -0.01157 -0.01946 -0.03104 2.41434 D5 -0.00254 0.00000 0.00045 0.00039 0.00083 -0.00171 D6 3.13209 -0.00007 0.00058 -0.00249 -0.00192 3.13017 D7 -3.13074 0.00004 0.00033 0.00262 0.00295 -3.12778 D8 0.00389 -0.00003 0.00046 -0.00026 0.00021 0.00410 D9 -3.13074 0.00004 0.00033 0.00262 0.00296 -3.12779 D10 0.00389 -0.00003 0.00046 -0.00026 0.00020 0.00409 D11 -0.00254 0.00000 0.00045 0.00039 0.00083 -0.00171 D12 3.13209 -0.00007 0.00058 -0.00250 -0.00192 3.13017 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.043661 0.001800 NO RMS Displacement 0.017164 0.001200 NO Predicted change in Energy=-4.868758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019253 -0.904025 0.141839 2 1 0 -0.481193 -1.777338 0.569938 3 6 0 -0.874715 0.229145 -0.141840 4 6 0 1.329088 -0.904207 -0.106196 5 1 0 1.971875 -1.748278 0.095867 6 6 0 -0.570026 1.503047 0.106197 7 1 0 -1.840521 -0.054297 -0.569943 8 1 0 1.856945 -0.064895 -0.537687 9 1 0 -1.241300 2.324645 -0.095869 10 1 0 0.369089 1.821064 0.537694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093796 0.000000 3 C 1.470961 2.165055 0.000000 4 C 1.333112 2.120526 2.478408 0.000000 5 H 2.127817 2.498625 3.474159 1.080028 0.000000 6 C 2.478410 3.314192 1.333110 3.073535 4.127042 7 H 2.165048 2.473049 1.093798 3.314186 4.224599 8 H 2.131432 3.102608 2.775810 1.081324 1.802325 9 H 3.474163 4.224610 2.127820 4.127044 5.191335 10 H 2.775823 3.697636 2.131436 2.960286 3.937554 6 7 8 9 10 6 C 0.000000 7 H 2.120529 0.000000 8 H 2.960273 3.697622 0.000000 9 H 1.080029 2.498636 3.937541 0.000000 10 H 1.081324 3.102615 2.631919 1.802318 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720926 0.547212 0.145599 2 1 0 -1.094364 1.481016 0.575651 3 6 0 0.720924 0.547212 -0.145598 4 6 0 -1.533626 -0.481023 -0.098206 5 1 0 -2.593360 -0.462880 0.109383 6 6 0 1.533627 -0.481018 0.098205 7 1 0 1.094350 1.481021 -0.575652 8 1 0 -1.203876 -1.415288 -0.531422 9 1 0 2.593363 -0.462877 -0.109386 10 1 0 1.203893 -1.415287 0.531425 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3991690 5.6268881 4.6180500 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6247431301 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\optmin_butadiene_symmetrybroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000435 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464586250741E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521442 0.000189242 -0.000103381 2 1 0.000093993 0.000011749 0.000049874 3 6 0.000061358 -0.000554179 0.000103150 4 6 0.000825337 -0.000075765 -0.000279779 5 1 -0.000139954 -0.000192771 0.000169812 6 6 0.000118272 0.000823196 0.000280210 7 1 0.000033481 0.000089800 -0.000049801 8 1 -0.000290182 0.000109539 0.000048321 9 1 -0.000220232 -0.000092176 -0.000170022 10 1 0.000039369 -0.000308633 -0.000048385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825337 RMS 0.000292551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400820 RMS 0.000168976 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= -6.58D-06 DEPred=-4.87D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 8.4853D-01 1.8719D-01 Trust test= 1.35D+00 RLast= 6.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01866 0.02042 0.02727 0.02727 Eigenvalues --- 0.02735 0.03750 0.15787 0.15999 0.16000 Eigenvalues --- 0.16000 0.16194 0.18796 0.21870 0.22000 Eigenvalues --- 0.27453 0.28216 0.28772 0.29105 0.34018 Eigenvalues --- 0.34621 0.40513 0.54645 0.76925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.88523857D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74209 -0.39527 -1.69079 1.34398 Iteration 1 RMS(Cart)= 0.01704491 RMS(Int)= 0.00011890 Iteration 2 RMS(Cart)= 0.00016310 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06698 -0.00003 -0.00028 0.00015 -0.00013 2.06684 R2 2.77971 -0.00007 0.00015 0.00022 0.00037 2.78008 R3 2.51922 0.00040 0.00090 -0.00056 0.00035 2.51956 R4 2.51921 0.00040 0.00090 -0.00056 0.00035 2.51956 R5 2.06698 -0.00003 -0.00028 0.00015 -0.00013 2.06684 R6 2.04096 0.00010 0.00048 -0.00027 0.00021 2.04116 R7 2.04341 -0.00008 0.00003 -0.00027 -0.00023 2.04317 R8 2.04096 0.00010 0.00048 -0.00028 0.00020 2.04116 R9 2.04341 -0.00008 0.00003 -0.00027 -0.00023 2.04317 A1 1.99598 0.00000 -0.00023 0.00039 0.00016 1.99615 A2 2.12029 -0.00016 0.00051 -0.00035 0.00016 2.12045 A3 2.16682 0.00016 -0.00028 -0.00003 -0.00031 2.16651 A4 2.16683 0.00015 -0.00028 -0.00003 -0.00032 2.16651 A5 1.99597 0.00000 -0.00022 0.00039 0.00017 1.99614 A6 2.12029 -0.00016 0.00051 -0.00035 0.00016 2.12045 A7 2.15324 -0.00016 0.00015 -0.00089 -0.00074 2.15250 A8 2.15768 -0.00023 -0.00092 -0.00081 -0.00173 2.15595 A9 1.97223 0.00039 0.00078 0.00170 0.00248 1.97471 A10 2.15324 -0.00016 0.00015 -0.00089 -0.00074 2.15250 A11 2.15769 -0.00023 -0.00092 -0.00081 -0.00173 2.15596 A12 1.97222 0.00039 0.00078 0.00170 0.00248 1.97470 D1 2.41434 -0.00004 -0.02421 -0.00789 -0.03210 2.38224 D2 -0.71273 -0.00007 -0.02442 -0.00857 -0.03299 -0.74571 D3 -0.74178 -0.00001 -0.02401 -0.00721 -0.03122 -0.77300 D4 2.41434 -0.00004 -0.02421 -0.00789 -0.03210 2.38224 D5 -0.00171 -0.00003 -0.00038 0.00044 0.00006 -0.00164 D6 3.13017 0.00005 0.00044 0.00096 0.00140 3.13157 D7 -3.12778 -0.00007 -0.00059 -0.00029 -0.00088 -3.12866 D8 0.00410 0.00001 0.00023 0.00022 0.00046 0.00455 D9 -3.12779 -0.00007 -0.00059 -0.00029 -0.00088 -3.12866 D10 0.00409 0.00001 0.00023 0.00023 0.00046 0.00455 D11 -0.00171 -0.00003 -0.00038 0.00044 0.00006 -0.00164 D12 3.13017 0.00005 0.00044 0.00096 0.00140 3.13157 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.042543 0.001800 NO RMS Displacement 0.017058 0.001200 NO Predicted change in Energy=-3.617867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021713 -0.901098 0.146213 2 1 0 -0.477440 -1.766381 0.591598 3 6 0 -0.871297 0.230855 -0.146214 4 6 0 1.329588 -0.908497 -0.112793 5 1 0 1.971349 -1.751637 0.096857 6 6 0 -0.574083 1.504531 0.112794 7 1 0 -1.828994 -0.053193 -0.591603 8 1 0 1.854484 -0.075846 -0.560200 9 1 0 -1.244692 2.324913 -0.096858 10 1 0 0.357867 1.821214 0.560206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093726 0.000000 3 C 1.471155 2.165281 0.000000 4 C 1.333295 2.120726 2.478535 0.000000 5 H 2.127659 2.498309 3.474189 1.080137 0.000000 6 C 2.478536 3.307183 1.333294 3.081810 4.133050 7 H 2.165279 2.482272 1.093726 3.307181 4.219158 8 H 2.130518 3.102001 2.774046 1.081201 1.803789 9 H 3.474192 4.219163 2.127661 4.133051 5.196027 10 H 2.774053 3.683688 2.130520 2.974641 3.947566 6 7 8 9 10 6 C 0.000000 7 H 2.120727 0.000000 8 H 2.974634 3.683682 0.000000 9 H 1.080137 2.498314 3.947559 0.000000 10 H 1.081201 3.102004 2.663458 1.803785 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719819 0.543961 0.151448 2 1 0 -1.086743 1.471777 0.599512 3 6 0 0.719817 0.543961 -0.151448 4 6 0 -1.537550 -0.478264 -0.101625 5 1 0 -2.595435 -0.459891 0.115717 6 6 0 1.537551 -0.478262 0.101625 7 1 0 1.086738 1.471779 -0.599512 8 1 0 -1.212204 -1.406079 -0.551409 9 1 0 2.595436 -0.459890 -0.115719 10 1 0 1.212212 -1.406078 0.551410 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4906134 5.5994073 4.6172670 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6109143242 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\optmin_butadiene_symmetrybroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000440 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464531609064E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223927 0.000205409 -0.000064758 2 1 0.000016431 0.000001775 0.000010107 3 6 0.000147153 -0.000266231 0.000064742 4 6 0.000308209 -0.000023785 -0.000098387 5 1 -0.000112064 -0.000072204 0.000069177 6 6 0.000048582 0.000306224 0.000098484 7 1 0.000005668 0.000015932 -0.000010073 8 1 -0.000128152 0.000066044 0.000014338 9 1 -0.000096433 -0.000092665 -0.000069258 10 1 0.000034532 -0.000140500 -0.000014372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308209 RMS 0.000128122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234872 RMS 0.000076493 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= -5.46D-06 DEPred=-3.62D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 8.4853D-01 1.9327D-01 Trust test= 1.51D+00 RLast= 6.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.01866 0.02053 0.02727 0.02727 Eigenvalues --- 0.02727 0.03831 0.11382 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16310 0.21526 0.22000 Eigenvalues --- 0.27367 0.28216 0.28792 0.29105 0.34018 Eigenvalues --- 0.34542 0.39552 0.54645 0.78573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.89050000D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54362 -0.69477 -0.02227 0.38697 -0.21355 Iteration 1 RMS(Cart)= 0.00341312 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06684 0.00000 0.00003 0.00001 0.00004 2.06689 R2 2.78008 -0.00023 -0.00006 -0.00066 -0.00072 2.77936 R3 2.51956 0.00007 0.00026 0.00001 0.00027 2.51983 R4 2.51956 0.00007 0.00026 0.00001 0.00027 2.51983 R5 2.06684 0.00000 0.00003 0.00001 0.00004 2.06689 R6 2.04116 0.00000 0.00007 -0.00007 0.00000 2.04116 R7 2.04317 -0.00002 -0.00021 0.00010 -0.00010 2.04307 R8 2.04116 0.00000 0.00007 -0.00007 -0.00001 2.04116 R9 2.04317 -0.00002 -0.00021 0.00010 -0.00010 2.04307 A1 1.99615 -0.00001 0.00020 -0.00018 0.00002 1.99617 A2 2.12045 -0.00004 -0.00057 0.00030 -0.00027 2.12018 A3 2.16651 0.00004 0.00037 -0.00012 0.00025 2.16676 A4 2.16651 0.00004 0.00037 -0.00012 0.00025 2.16676 A5 1.99614 -0.00001 0.00021 -0.00018 0.00002 1.99617 A6 2.12045 -0.00004 -0.00058 0.00030 -0.00028 2.12018 A7 2.15250 -0.00011 -0.00084 -0.00026 -0.00111 2.15139 A8 2.15595 -0.00009 -0.00103 -0.00002 -0.00105 2.15491 A9 1.97471 0.00020 0.00188 0.00028 0.00215 1.97686 A10 2.15250 -0.00011 -0.00084 -0.00026 -0.00111 2.15139 A11 2.15596 -0.00009 -0.00103 -0.00002 -0.00105 2.15491 A12 1.97470 0.00020 0.00188 0.00028 0.00216 1.97686 D1 2.38224 -0.00001 -0.00523 -0.00104 -0.00626 2.37597 D2 -0.74571 -0.00001 -0.00555 -0.00070 -0.00625 -0.75196 D3 -0.77300 0.00000 -0.00490 -0.00137 -0.00628 -0.77928 D4 2.38224 -0.00001 -0.00522 -0.00104 -0.00626 2.37597 D5 -0.00164 -0.00001 -0.00014 -0.00002 -0.00016 -0.00180 D6 3.13157 0.00002 0.00026 0.00006 0.00032 3.13189 D7 -3.12866 -0.00002 -0.00049 0.00034 -0.00015 -3.12881 D8 0.00455 0.00001 -0.00009 0.00042 0.00033 0.00488 D9 -3.12866 -0.00002 -0.00049 0.00034 -0.00015 -3.12881 D10 0.00455 0.00001 -0.00009 0.00042 0.00033 0.00488 D11 -0.00164 -0.00001 -0.00014 -0.00002 -0.00016 -0.00180 D12 3.13157 0.00002 0.00026 0.00006 0.00032 3.13189 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.008275 0.001800 NO RMS Displacement 0.003414 0.001200 NO Predicted change in Energy=-7.272108D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022401 -0.900116 0.146947 2 1 0 -0.476504 -1.763894 0.595578 3 6 0 -0.870184 0.231295 -0.146949 4 6 0 1.329978 -0.909360 -0.114228 5 1 0 1.970455 -1.753011 0.097271 6 6 0 -0.574832 1.505112 0.114229 7 1 0 -1.826360 -0.052858 -0.595583 8 1 0 1.853903 -0.077757 -0.564578 9 1 0 -1.246239 2.324362 -0.097269 10 1 0 0.355876 1.821089 0.564583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093749 0.000000 3 C 1.470773 2.164973 0.000000 4 C 1.333438 2.120714 2.478483 0.000000 5 H 2.127161 2.497206 3.473665 1.080134 0.000000 6 C 2.478483 3.305717 1.333438 3.083856 4.134506 7 H 2.164974 2.483670 1.093749 3.305717 4.217389 8 H 2.130011 3.101583 2.773190 1.081146 1.805022 9 H 3.473665 4.217389 2.127161 4.134506 5.197108 10 H 2.773190 3.680478 2.130011 2.977417 3.949612 6 7 8 9 10 6 C 0.000000 7 H 2.120714 0.000000 8 H 2.977416 3.680478 0.000000 9 H 1.080134 2.497205 3.949612 0.000000 10 H 1.081146 3.101583 2.669215 1.805022 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719396 0.543120 0.152521 2 1 0 -1.085054 1.469809 0.603997 3 6 0 0.719396 0.543120 -0.152521 4 6 0 -1.538529 -0.477728 -0.102323 5 1 0 -2.595902 -0.458030 0.117367 6 6 0 1.538529 -0.477728 0.102323 7 1 0 1.085054 1.469808 -0.603997 8 1 0 -1.213641 -1.404132 -0.555203 9 1 0 2.595902 -0.458030 -0.117367 10 1 0 1.213642 -1.404132 0.555204 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5171022 5.5936094 4.6171820 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6098597910 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\optmin_butadiene_symmetrybroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000099 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522575277E-01 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037177 -0.000007773 -0.000021797 2 1 -0.000000912 -0.000006124 0.000008849 3 6 0.000001056 0.000037833 0.000021747 4 6 0.000003226 -0.000002896 -0.000002235 5 1 -0.000017512 0.000000263 0.000006135 6 6 -0.000001986 0.000004074 0.000002351 7 1 -0.000006170 0.000000451 -0.000008877 8 1 -0.000013331 0.000005518 0.000004885 9 1 -0.000003852 -0.000017085 -0.000006166 10 1 0.000002305 -0.000014262 -0.000004893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037833 RMS 0.000013242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028823 RMS 0.000010538 Search for a local minimum. Step number 9 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 9 DE= -9.03D-07 DEPred=-7.27D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.31D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.01866 0.02068 0.02727 0.02727 Eigenvalues --- 0.02743 0.03924 0.08728 0.15858 0.15999 Eigenvalues --- 0.16000 0.16000 0.16370 0.21611 0.22000 Eigenvalues --- 0.27356 0.28216 0.28837 0.29105 0.34018 Eigenvalues --- 0.34932 0.39263 0.54645 0.77708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.60334456D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00557 0.02967 -0.09259 0.04935 0.00800 Iteration 1 RMS(Cart)= 0.00059886 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R2 2.77936 0.00001 -0.00005 0.00006 0.00002 2.77938 R3 2.51983 -0.00003 0.00002 -0.00004 -0.00002 2.51981 R4 2.51983 -0.00003 0.00002 -0.00003 -0.00002 2.51981 R5 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R6 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R7 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 R8 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R9 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 A1 1.99617 0.00000 0.00002 0.00000 0.00002 1.99619 A2 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A3 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A4 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A5 1.99617 0.00000 0.00002 0.00000 0.00002 1.99619 A6 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A7 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A8 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A9 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 A10 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A11 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A12 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 D1 2.37597 0.00000 0.00111 -0.00006 0.00105 2.37703 D2 -0.75196 0.00000 0.00098 -0.00011 0.00086 -0.75110 D3 -0.77928 0.00001 0.00124 0.00000 0.00124 -0.77803 D4 2.37597 0.00000 0.00111 -0.00006 0.00105 2.37703 D5 -0.00180 0.00000 -0.00006 0.00014 0.00007 -0.00173 D6 3.13189 0.00001 0.00013 0.00000 0.00013 3.13202 D7 -3.12881 0.00000 -0.00020 0.00007 -0.00013 -3.12894 D8 0.00488 0.00000 -0.00001 -0.00006 -0.00007 0.00481 D9 -3.12881 0.00000 -0.00020 0.00007 -0.00013 -3.12894 D10 0.00488 0.00000 -0.00001 -0.00006 -0.00007 0.00481 D11 -0.00180 0.00000 -0.00006 0.00014 0.00007 -0.00173 D12 3.13189 0.00001 0.00013 0.00000 0.00013 3.13202 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-1.313437D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,6) 1.3334 -DE/DX = 0.0 ! ! R5 R(3,7) 1.0937 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R7 R(4,8) 1.0811 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3719 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4772 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1461 -DE/DX = 0.0 ! ! A4 A(1,3,6) 124.1461 -DE/DX = 0.0 ! ! A5 A(1,3,7) 114.3719 -DE/DX = 0.0 ! ! A6 A(6,3,7) 121.4772 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.2658 -DE/DX = 0.0 ! ! A8 A(1,4,8) 123.4672 -DE/DX = 0.0 ! ! A9 A(5,4,8) 113.2657 -DE/DX = 0.0 ! ! A10 A(3,6,9) 123.2658 -DE/DX = 0.0 ! ! A11 A(3,6,10) 123.4672 -DE/DX = 0.0 ! ! A12 A(9,6,10) 113.2657 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) 136.1332 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -43.0844 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) -44.6492 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) 136.1332 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -0.1034 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 179.4441 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -179.2677 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 0.2798 -DE/DX = 0.0 ! ! D9 D(1,3,6,9) -179.2677 -DE/DX = 0.0 ! ! D10 D(1,3,6,10) 0.2798 -DE/DX = 0.0 ! ! D11 D(7,3,6,9) -0.1034 -DE/DX = 0.0 ! ! D12 D(7,3,6,10) 179.4441 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022401 -0.900116 0.146947 2 1 0 -0.476504 -1.763894 0.595578 3 6 0 -0.870184 0.231295 -0.146949 4 6 0 1.329978 -0.909360 -0.114228 5 1 0 1.970455 -1.753011 0.097271 6 6 0 -0.574832 1.505112 0.114229 7 1 0 -1.826360 -0.052858 -0.595583 8 1 0 1.853903 -0.077757 -0.564578 9 1 0 -1.246239 2.324362 -0.097269 10 1 0 0.355876 1.821089 0.564583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093749 0.000000 3 C 1.470773 2.164973 0.000000 4 C 1.333438 2.120714 2.478483 0.000000 5 H 2.127161 2.497206 3.473665 1.080134 0.000000 6 C 2.478483 3.305717 1.333438 3.083856 4.134506 7 H 2.164974 2.483670 1.093749 3.305717 4.217389 8 H 2.130011 3.101583 2.773190 1.081146 1.805022 9 H 3.473665 4.217389 2.127161 4.134506 5.197108 10 H 2.773190 3.680478 2.130011 2.977417 3.949612 6 7 8 9 10 6 C 0.000000 7 H 2.120714 0.000000 8 H 2.977416 3.680478 0.000000 9 H 1.080134 2.497205 3.949612 0.000000 10 H 1.081146 3.101583 2.669215 1.805022 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719396 0.543120 0.152521 2 1 0 -1.085054 1.469809 0.603997 3 6 0 0.719396 0.543120 -0.152521 4 6 0 -1.538529 -0.477728 -0.102323 5 1 0 -2.595902 -0.458030 0.117367 6 6 0 1.538529 -0.477728 0.102323 7 1 0 1.085054 1.469808 -0.603997 8 1 0 -1.213641 -1.404132 -0.555203 9 1 0 2.595902 -0.458030 -0.117367 10 1 0 1.213642 -1.404132 0.555204 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5171022 5.5936094 4.6171820 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47187 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.50842 0.32404 -0.28399 0.30966 0.00226 2 1PX 0.05420 -0.22632 -0.23246 -0.14591 0.29110 3 1PY -0.08920 -0.10310 -0.23127 0.13391 -0.30512 4 1PZ -0.03977 -0.01372 -0.01213 0.12971 -0.11808 5 2 H 1S 0.18138 0.13798 -0.19870 0.27757 -0.26572 6 3 C 1S 0.50842 -0.32404 -0.28399 -0.30966 0.00226 7 1PX -0.05420 -0.22632 0.23246 -0.14591 -0.29110 8 1PY -0.08920 0.10310 -0.23127 -0.13391 -0.30512 9 1PZ 0.03977 -0.01372 0.01213 0.12971 0.11808 10 4 C 1S 0.36778 0.47759 0.37316 -0.22772 -0.04128 11 1PX 0.11687 0.02859 -0.10607 0.12954 0.34811 12 1PY 0.10336 0.09703 -0.13102 0.29613 -0.14087 13 1PZ 0.02206 0.02768 -0.01886 0.11779 -0.09476 14 5 H 1S 0.12214 0.21093 0.22890 -0.17462 -0.25326 15 6 C 1S 0.36778 -0.47759 0.37316 0.22772 -0.04128 16 1PX -0.11687 0.02859 0.10607 0.12954 -0.34811 17 1PY 0.10336 -0.09703 -0.13102 -0.29613 -0.14087 18 1PZ -0.02206 0.02768 0.01886 0.11779 0.09476 19 7 H 1S 0.18138 -0.13798 -0.19870 -0.27757 -0.26572 20 8 H 1S 0.14533 0.17418 0.22756 -0.26517 0.14752 21 9 H 1S 0.12214 -0.21093 0.22890 0.17462 -0.25326 22 10 H 1S 0.14533 -0.17418 0.22756 0.26517 0.14752 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47187 -0.43497 -0.41328 1 1 C 1S 0.00864 0.05356 -0.08178 0.05077 -0.02542 2 1PX -0.31063 -0.04418 -0.06042 0.40062 0.08561 3 1PY -0.30623 -0.24128 -0.20651 -0.14846 -0.32697 4 1PZ -0.00013 -0.24804 -0.25000 -0.11132 0.38952 5 2 H 1S -0.11282 -0.17846 -0.25730 -0.23389 -0.14542 6 3 C 1S 0.00864 -0.05356 0.08179 0.05077 0.02542 7 1PX 0.31063 -0.04418 -0.06042 -0.40062 0.08561 8 1PY -0.30623 0.24128 0.20651 -0.14846 0.32697 9 1PZ 0.00013 -0.24804 -0.25000 0.11132 0.38952 10 4 C 1S -0.01892 0.01249 0.01538 -0.00806 0.04587 11 1PX 0.15650 0.44833 -0.19230 -0.31082 0.14303 12 1PY 0.40256 0.07166 0.38435 0.11575 -0.06743 13 1PZ 0.16591 -0.15125 0.08650 0.12756 0.42736 14 5 H 1S -0.09523 -0.32543 0.17150 0.27260 -0.01838 15 6 C 1S -0.01892 -0.01249 -0.01538 -0.00806 -0.04587 16 1PX -0.15650 0.44833 -0.19229 0.31082 0.14303 17 1PY 0.40256 -0.07166 -0.38435 0.11575 0.06743 18 1PZ -0.16591 -0.15125 0.08650 -0.12757 0.42736 19 7 H 1S -0.11283 0.17846 0.25730 -0.23389 0.14542 20 8 H 1S -0.27098 0.09232 -0.31060 -0.21711 -0.04648 21 9 H 1S -0.09523 0.32543 -0.17150 0.27260 0.01838 22 10 H 1S -0.27098 -0.09232 0.31060 -0.21711 0.04648 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S 0.00550 0.00900 0.00691 0.27189 -0.03607 2 1PX 0.07235 -0.08621 0.09156 0.57607 -0.04533 3 1PY -0.11082 0.16896 -0.21644 -0.02105 -0.35043 4 1PZ 0.41743 -0.41336 0.49299 -0.12157 -0.20145 5 2 H 1S 0.06065 0.04704 0.06014 0.05919 0.39828 6 3 C 1S 0.00550 -0.00900 0.00691 -0.27189 -0.03607 7 1PX -0.07235 -0.08621 -0.09156 0.57607 0.04533 8 1PY -0.11082 -0.16896 -0.21644 0.02105 -0.35043 9 1PZ -0.41743 -0.41336 -0.49299 -0.12157 0.20145 10 4 C 1S -0.02272 -0.02401 -0.03307 -0.00370 -0.08190 11 1PX 0.07063 0.07678 -0.10649 0.13603 -0.01753 12 1PY -0.23513 -0.23152 0.13235 -0.00095 -0.29738 13 1PZ 0.49351 0.48034 -0.40988 -0.03073 -0.09061 14 5 H 1S 0.01039 0.00734 0.01035 0.21664 0.08792 15 6 C 1S -0.02272 0.02401 -0.03308 0.00370 -0.08190 16 1PX -0.07063 0.07678 0.10649 0.13603 0.01753 17 1PY -0.23513 0.23152 0.13235 0.00095 -0.29738 18 1PZ -0.49351 0.48034 0.40988 -0.03073 0.09061 19 7 H 1S 0.06065 -0.04704 0.06014 -0.05919 0.39828 20 8 H 1S 0.00860 -0.00158 -0.00258 -0.09536 -0.25147 21 9 H 1S 0.01039 -0.00734 0.01035 -0.21664 0.08792 22 10 H 1S 0.00860 0.00158 -0.00258 0.09536 -0.25147 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24503 0.39095 0.26630 -0.04288 -0.23229 2 1PX -0.04822 -0.15185 -0.17599 -0.22235 0.20527 3 1PY -0.29878 -0.22507 -0.14667 0.12042 0.03882 4 1PZ -0.07876 -0.03274 -0.04470 0.08839 -0.00887 5 2 H 1S 0.43693 -0.15072 -0.10854 -0.14950 0.18411 6 3 C 1S 0.24503 -0.39094 0.26631 0.04289 -0.23229 7 1PX -0.04822 -0.15185 0.17599 -0.22234 -0.20528 8 1PY 0.29878 0.22507 -0.14668 -0.12042 0.03881 9 1PZ -0.07876 -0.03274 0.04470 0.08839 0.00887 10 4 C 1S 0.07939 -0.19059 -0.09236 -0.17735 0.40690 11 1PX 0.07969 -0.22672 -0.44254 0.37065 -0.11938 12 1PY -0.18263 -0.36073 -0.12672 -0.07853 0.09248 13 1PZ -0.10801 -0.11607 0.04478 -0.10402 0.05686 14 5 H 1S 0.04516 -0.02354 -0.34983 0.45967 -0.39266 15 6 C 1S -0.07939 0.19059 -0.09237 0.17733 0.40690 16 1PX 0.07969 -0.22672 0.44254 0.37064 0.11940 17 1PY 0.18263 0.36073 -0.12672 0.07852 0.09248 18 1PZ -0.10801 -0.11607 -0.04477 -0.10402 -0.05686 19 7 H 1S -0.43693 0.15071 -0.10854 0.14949 0.18412 20 8 H 1S -0.30256 -0.13334 0.13417 -0.08340 -0.15041 21 9 H 1S -0.04516 0.02354 -0.34983 -0.45965 -0.39268 22 10 H 1S 0.30256 0.13334 0.13417 0.08341 -0.15041 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.17873 0.01346 2 1PX 0.11190 0.02098 3 1PY -0.15715 0.28328 4 1PZ -0.10948 0.08063 5 2 H 1S 0.27924 -0.20743 6 3 C 1S -0.17873 -0.01346 7 1PX -0.11190 0.02098 8 1PY -0.15715 -0.28328 9 1PZ 0.10948 0.08063 10 4 C 1S -0.20235 0.37800 11 1PX -0.07794 0.06662 12 1PY 0.30167 -0.14909 13 1PZ 0.14621 -0.06882 14 5 H 1S 0.02544 -0.16880 15 6 C 1S -0.20235 -0.37801 16 1PX 0.07794 0.06662 17 1PY 0.30166 0.14909 18 1PZ -0.14621 -0.06882 19 7 H 1S 0.27924 0.20743 20 8 H 1S 0.42524 -0.40843 21 9 H 1S 0.02545 0.16880 22 10 H 1S 0.42524 0.40843 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX -0.01168 0.97875 3 1PY 0.05836 -0.02664 1.03794 4 1PZ 0.02517 -0.00895 0.03118 0.99016 5 2 H 1S 0.56275 -0.27269 0.68018 0.32799 0.85877 6 3 C 1S 0.26147 0.46081 -0.02298 -0.10676 -0.02063 7 1PX -0.46081 -0.63698 0.02241 0.18331 0.02970 8 1PY -0.02298 -0.02241 0.09260 0.01958 0.01343 9 1PZ 0.10676 0.18331 -0.01958 0.18090 0.01623 10 4 C 1S 0.32543 -0.30047 -0.39585 -0.09606 -0.00798 11 1PX 0.32355 -0.11403 -0.40509 0.05718 -0.00466 12 1PY 0.38953 -0.39594 -0.19060 -0.40005 -0.02165 13 1PZ 0.09277 0.05572 -0.40262 0.79917 -0.01320 14 5 H 1S -0.01424 -0.00118 0.00992 0.00283 -0.02233 15 6 C 1S -0.00453 -0.01081 0.00784 0.00459 0.03268 16 1PX 0.01839 0.02877 0.00177 -0.02119 -0.04105 17 1PY 0.00049 -0.00661 -0.01074 0.01215 0.00350 18 1PZ -0.01515 0.00265 -0.03010 -0.01014 -0.07040 19 7 H 1S -0.02063 -0.02970 0.01343 -0.01623 -0.00237 20 8 H 1S 0.00428 0.01144 0.01451 0.00338 0.08890 21 9 H 1S 0.05261 0.07809 -0.00600 -0.01773 -0.01134 22 10 H 1S -0.01915 -0.02848 0.00013 0.00394 0.00638 6 7 8 9 10 6 3 C 1S 1.10585 7 1PX 0.01168 0.97875 8 1PY 0.05836 0.02664 1.03794 9 1PZ -0.02517 -0.00895 -0.03118 0.99016 10 4 C 1S -0.00453 0.01081 0.00784 -0.00459 1.11920 11 1PX -0.01839 0.02877 -0.00177 -0.02119 -0.03933 12 1PY 0.00049 0.00661 -0.01074 -0.01215 -0.05131 13 1PZ 0.01515 0.00265 0.03010 -0.01014 -0.00991 14 5 H 1S 0.05261 -0.07809 -0.00600 0.01773 0.55678 15 6 C 1S 0.32543 0.30047 -0.39585 0.09606 -0.01058 16 1PX -0.32355 -0.11403 0.40509 0.05718 0.01277 17 1PY 0.38953 0.39594 -0.19060 0.40005 0.01823 18 1PZ -0.09277 0.05572 0.40262 0.79917 0.03167 19 7 H 1S 0.56275 0.27269 0.68018 -0.32799 0.03268 20 8 H 1S -0.01915 0.02848 0.00013 -0.00394 0.55355 21 9 H 1S -0.01424 0.00118 0.00992 -0.00283 0.00386 22 10 H 1S 0.00428 -0.01144 0.01451 -0.00338 0.00229 11 12 13 14 15 11 1PX 1.09642 12 1PY -0.04586 1.06591 13 1PZ -0.02901 0.02954 1.04962 14 5 H 1S -0.79033 0.04335 0.17590 0.85116 15 6 C 1S -0.01277 0.01823 -0.03167 0.00386 1.11920 16 1PX 0.00770 0.00471 -0.00006 -0.00206 0.03933 17 1PY -0.00471 0.04783 -0.09509 -0.00701 -0.05131 18 1PZ -0.00006 0.09509 -0.13907 -0.01002 0.00991 19 7 H 1S 0.04105 0.00350 0.07040 -0.01134 -0.00798 20 8 H 1S 0.26995 -0.68613 -0.34116 -0.00045 0.00229 21 9 H 1S 0.00206 -0.00701 0.01002 0.00861 0.55678 22 10 H 1S 0.00957 -0.00111 0.00727 -0.00279 0.55355 16 17 18 19 20 16 1PX 1.09642 17 1PY 0.04586 1.06591 18 1PZ -0.02901 -0.02954 1.04962 19 7 H 1S 0.00466 -0.02165 0.01320 0.85877 20 8 H 1S -0.00957 -0.00111 -0.00727 0.00638 0.84622 21 9 H 1S 0.79033 0.04335 -0.17590 -0.02233 -0.00279 22 10 H 1S -0.26995 -0.68613 0.34116 0.08890 0.01499 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00045 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03794 4 1PZ 0.00000 0.00000 0.00000 0.99016 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 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 3 C 1S 1.10585 7 1PX 0.00000 0.97875 8 1PY 0.00000 0.00000 1.03794 9 1PZ 0.00000 0.00000 0.00000 0.99016 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 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 1.09642 12 1PY 0.00000 1.06591 13 1PZ 0.00000 0.00000 1.04962 14 5 H 1S 0.00000 0.00000 0.00000 0.85116 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 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 1.09642 17 1PY 0.00000 1.06591 18 1PZ 0.00000 0.00000 1.04962 19 7 H 1S 0.00000 0.00000 0.00000 0.85877 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.97875 3 1PY 1.03794 4 1PZ 0.99016 5 2 H 1S 0.85877 6 3 C 1S 1.10585 7 1PX 0.97875 8 1PY 1.03794 9 1PZ 0.99016 10 4 C 1S 1.11920 11 1PX 1.09642 12 1PY 1.06591 13 1PZ 1.04962 14 5 H 1S 0.85116 15 6 C 1S 1.11920 16 1PX 1.09642 17 1PY 1.06591 18 1PZ 1.04962 19 7 H 1S 0.85877 20 8 H 1S 0.84622 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112701 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112700 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331150 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 H 0.000000 0.000000 0.000000 0.000000 3 C 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 0.858766 0.000000 0.000000 0.000000 8 H 0.000000 0.846222 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.112701 2 H 0.141234 3 C -0.112700 4 C -0.331150 5 H 0.148838 6 C -0.331150 7 H 0.141234 8 H 0.153778 9 H 0.148838 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028533 3 C 0.028533 4 C -0.028533 6 C -0.028534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060985979097D+01 E-N=-1.143402656367D+02 KE=-1.311226978997D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013607 2 O -0.942002 -0.919934 3 O -0.802810 -0.789235 4 O -0.683148 -0.673604 5 O -0.614196 -0.577682 6 O -0.544813 -0.475375 7 O -0.536742 -0.498312 8 O -0.471865 -0.460893 9 O -0.434972 -0.423343 10 O -0.413282 -0.383709 11 O -0.359015 -0.340441 12 V 0.019458 -0.241439 13 V 0.063568 -0.213492 14 V 0.159979 -0.164505 15 V 0.195759 -0.190155 16 V 0.210836 -0.215640 17 V 0.214463 -0.145272 18 V 0.217532 -0.160789 19 V 0.232865 -0.178386 20 V 0.233337 -0.205465 21 V 0.235907 -0.192384 22 V 0.242620 -0.195028 Total kinetic energy from orbitals=-1.311226978997D+01 1|1| IMPERIAL COLLEGE-CHWS-123|FOpt|RPM6|ZDO|C4H6|WQT14|22-Feb-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,0.0224006075,-0.9001159941,0.14694702 83|H,-0.476503577,-1.7638940706,0.5955777816|C,-0.8701842259,0.2312949 223,-0.1469491458|C,1.3299778817,-0.9093599352,-0.1142282705|H,1.97045 52927,-1.7530108274,0.0972708023|C,-0.5748321256,1.5051115161,0.114229 4274|H,-1.8263600173,-0.0528584866,-0.5955827446|H,1.8539033245,-0.077 7566695,-0.564578471|H,-1.2462389058,2.3243618282,-0.0972694433|H,0.35 58757452,1.8210887167,0.5645830355||Version=EM64W-G09RevD.01|State=1-A |HF=0.0464523|RMSD=6.702e-009|RMSF=1.324e-005|Dipole=-0.0440989,-0.034 7901,0.0000002|PG=C01 [X(C4H6)]||@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 18:13:32 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=2,75=-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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\optmin_butadiene_symmetrybroken.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0224006075,-0.9001159941,0.1469470283 H,0,-0.476503577,-1.7638940706,0.5955777816 C,0,-0.8701842259,0.2312949223,-0.1469491458 C,0,1.3299778817,-0.9093599352,-0.1142282705 H,0,1.9704552927,-1.7530108274,0.0972708023 C,0,-0.5748321256,1.5051115161,0.1142294274 H,0,-1.8263600173,-0.0528584866,-0.5955827446 H,0,1.8539033245,-0.0777566695,-0.564578471 H,0,-1.2462389058,2.3243618282,-0.0972694433 H,0,0.3558757452,1.8210887167,0.5645830355 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3719 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4772 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.1461 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 124.1461 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 114.3719 calculate D2E/DX2 analytically ! ! A6 A(6,3,7) 121.4772 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.2658 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 123.4672 calculate D2E/DX2 analytically ! ! A9 A(5,4,8) 113.2657 calculate D2E/DX2 analytically ! ! A10 A(3,6,9) 123.2658 calculate D2E/DX2 analytically ! ! A11 A(3,6,10) 123.4672 calculate D2E/DX2 analytically ! ! A12 A(9,6,10) 113.2657 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,6) 136.1332 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -43.0844 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,6) -44.6492 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,7) 136.1332 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -0.1034 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 179.4441 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) -179.2677 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) 0.2798 calculate D2E/DX2 analytically ! ! D9 D(1,3,6,9) -179.2677 calculate D2E/DX2 analytically ! ! D10 D(1,3,6,10) 0.2798 calculate D2E/DX2 analytically ! ! D11 D(7,3,6,9) -0.1034 calculate D2E/DX2 analytically ! ! D12 D(7,3,6,10) 179.4441 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 0.022401 -0.900116 0.146947 2 1 0 -0.476504 -1.763894 0.595578 3 6 0 -0.870184 0.231295 -0.146949 4 6 0 1.329978 -0.909360 -0.114228 5 1 0 1.970455 -1.753011 0.097271 6 6 0 -0.574832 1.505112 0.114229 7 1 0 -1.826360 -0.052858 -0.595583 8 1 0 1.853903 -0.077757 -0.564578 9 1 0 -1.246239 2.324362 -0.097269 10 1 0 0.355876 1.821089 0.564583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093749 0.000000 3 C 1.470773 2.164973 0.000000 4 C 1.333438 2.120714 2.478483 0.000000 5 H 2.127161 2.497206 3.473665 1.080134 0.000000 6 C 2.478483 3.305717 1.333438 3.083856 4.134506 7 H 2.164974 2.483670 1.093749 3.305717 4.217389 8 H 2.130011 3.101583 2.773190 1.081146 1.805022 9 H 3.473665 4.217389 2.127161 4.134506 5.197108 10 H 2.773190 3.680478 2.130011 2.977417 3.949612 6 7 8 9 10 6 C 0.000000 7 H 2.120714 0.000000 8 H 2.977416 3.680478 0.000000 9 H 1.080134 2.497205 3.949612 0.000000 10 H 1.081146 3.101583 2.669215 1.805022 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719396 0.543120 0.152521 2 1 0 -1.085054 1.469809 0.603997 3 6 0 0.719396 0.543120 -0.152521 4 6 0 -1.538529 -0.477728 -0.102323 5 1 0 -2.595902 -0.458030 0.117367 6 6 0 1.538529 -0.477728 0.102323 7 1 0 1.085054 1.469808 -0.603997 8 1 0 -1.213641 -1.404132 -0.555203 9 1 0 2.595902 -0.458030 -0.117367 10 1 0 1.213642 -1.404132 0.555204 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5171022 5.5936094 4.6171820 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359461457563 1.026348907050 0.288222959725 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 -2.050454114063 2.777536185952 1.141389137132 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 1.359461524675 1.026348741212 -0.288223044613 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 C4 Shell 4 SP 6 bf 10 - 13 -2.907398683038 -0.902775234592 -0.193362768733 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 -4.905544582986 -0.865551444662 0.221791430854 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 2.907398366667 -0.902775262777 0.193362649257 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 2.050455685181 2.777535458656 -1.141388960061 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 -2.293450015267 -2.653425601691 -1.049181960556 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 4.905544303642 -0.865552136643 -0.221791048529 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 2.293450219046 -2.653425366966 1.049182627341 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6098597910 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\jmol files\optmin_butadiene_symmetrybroken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522575279E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0035 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47187 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.50842 0.32404 -0.28399 0.30966 0.00226 2 1PX 0.05420 -0.22632 -0.23246 -0.14591 0.29110 3 1PY -0.08920 -0.10310 -0.23127 0.13391 -0.30512 4 1PZ -0.03977 -0.01372 -0.01213 0.12971 -0.11808 5 2 H 1S 0.18138 0.13798 -0.19870 0.27757 -0.26572 6 3 C 1S 0.50842 -0.32404 -0.28399 -0.30966 0.00226 7 1PX -0.05420 -0.22632 0.23246 -0.14591 -0.29110 8 1PY -0.08920 0.10310 -0.23127 -0.13391 -0.30512 9 1PZ 0.03977 -0.01372 0.01213 0.12971 0.11808 10 4 C 1S 0.36778 0.47759 0.37316 -0.22772 -0.04128 11 1PX 0.11687 0.02859 -0.10607 0.12954 0.34811 12 1PY 0.10336 0.09703 -0.13102 0.29613 -0.14087 13 1PZ 0.02206 0.02768 -0.01886 0.11779 -0.09476 14 5 H 1S 0.12214 0.21093 0.22890 -0.17462 -0.25326 15 6 C 1S 0.36778 -0.47759 0.37316 0.22772 -0.04128 16 1PX -0.11687 0.02859 0.10607 0.12954 -0.34811 17 1PY 0.10336 -0.09703 -0.13102 -0.29613 -0.14087 18 1PZ -0.02206 0.02768 0.01886 0.11779 0.09476 19 7 H 1S 0.18138 -0.13798 -0.19870 -0.27757 -0.26572 20 8 H 1S 0.14533 0.17418 0.22756 -0.26517 0.14752 21 9 H 1S 0.12214 -0.21093 0.22890 0.17462 -0.25326 22 10 H 1S 0.14533 -0.17418 0.22756 0.26517 0.14752 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47187 -0.43497 -0.41328 1 1 C 1S 0.00864 0.05356 -0.08178 0.05077 -0.02542 2 1PX -0.31063 -0.04418 -0.06042 0.40062 0.08561 3 1PY -0.30623 -0.24128 -0.20651 -0.14846 -0.32697 4 1PZ -0.00013 -0.24804 -0.25000 -0.11132 0.38952 5 2 H 1S -0.11282 -0.17846 -0.25730 -0.23389 -0.14542 6 3 C 1S 0.00864 -0.05356 0.08178 0.05077 0.02542 7 1PX 0.31063 -0.04418 -0.06042 -0.40062 0.08561 8 1PY -0.30623 0.24128 0.20651 -0.14846 0.32697 9 1PZ 0.00013 -0.24804 -0.25000 0.11132 0.38952 10 4 C 1S -0.01892 0.01249 0.01538 -0.00806 0.04587 11 1PX 0.15650 0.44833 -0.19230 -0.31082 0.14303 12 1PY 0.40256 0.07166 0.38435 0.11575 -0.06743 13 1PZ 0.16591 -0.15125 0.08650 0.12756 0.42736 14 5 H 1S -0.09523 -0.32543 0.17150 0.27260 -0.01838 15 6 C 1S -0.01892 -0.01249 -0.01538 -0.00806 -0.04587 16 1PX -0.15650 0.44833 -0.19229 0.31082 0.14303 17 1PY 0.40256 -0.07166 -0.38435 0.11575 0.06743 18 1PZ -0.16591 -0.15125 0.08650 -0.12757 0.42736 19 7 H 1S -0.11283 0.17846 0.25730 -0.23389 0.14542 20 8 H 1S -0.27098 0.09232 -0.31060 -0.21711 -0.04648 21 9 H 1S -0.09523 0.32543 -0.17150 0.27260 0.01838 22 10 H 1S -0.27098 -0.09232 0.31060 -0.21711 0.04648 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S 0.00550 0.00900 0.00691 0.27189 -0.03607 2 1PX 0.07235 -0.08621 0.09156 0.57607 -0.04533 3 1PY -0.11082 0.16896 -0.21644 -0.02105 -0.35043 4 1PZ 0.41743 -0.41336 0.49299 -0.12157 -0.20145 5 2 H 1S 0.06065 0.04704 0.06014 0.05919 0.39828 6 3 C 1S 0.00550 -0.00900 0.00691 -0.27189 -0.03607 7 1PX -0.07235 -0.08621 -0.09156 0.57607 0.04533 8 1PY -0.11082 -0.16896 -0.21644 0.02105 -0.35043 9 1PZ -0.41743 -0.41336 -0.49299 -0.12157 0.20145 10 4 C 1S -0.02272 -0.02401 -0.03307 -0.00370 -0.08190 11 1PX 0.07063 0.07678 -0.10649 0.13603 -0.01753 12 1PY -0.23513 -0.23152 0.13235 -0.00095 -0.29738 13 1PZ 0.49351 0.48034 -0.40988 -0.03073 -0.09061 14 5 H 1S 0.01039 0.00734 0.01035 0.21664 0.08792 15 6 C 1S -0.02272 0.02401 -0.03308 0.00370 -0.08190 16 1PX -0.07063 0.07678 0.10649 0.13603 0.01753 17 1PY -0.23513 0.23152 0.13235 0.00095 -0.29738 18 1PZ -0.49351 0.48034 0.40988 -0.03073 0.09061 19 7 H 1S 0.06065 -0.04704 0.06014 -0.05919 0.39828 20 8 H 1S 0.00860 -0.00158 -0.00258 -0.09536 -0.25147 21 9 H 1S 0.01039 -0.00734 0.01035 -0.21664 0.08792 22 10 H 1S 0.00860 0.00158 -0.00258 0.09536 -0.25147 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24503 0.39095 0.26630 -0.04288 -0.23229 2 1PX -0.04822 -0.15185 -0.17599 -0.22235 0.20527 3 1PY -0.29878 -0.22507 -0.14667 0.12042 0.03882 4 1PZ -0.07876 -0.03274 -0.04470 0.08839 -0.00887 5 2 H 1S 0.43693 -0.15072 -0.10854 -0.14949 0.18411 6 3 C 1S 0.24503 -0.39094 0.26631 0.04289 -0.23229 7 1PX -0.04822 -0.15185 0.17599 -0.22234 -0.20528 8 1PY 0.29878 0.22507 -0.14668 -0.12042 0.03881 9 1PZ -0.07876 -0.03274 0.04470 0.08839 0.00887 10 4 C 1S 0.07939 -0.19059 -0.09236 -0.17735 0.40690 11 1PX 0.07969 -0.22672 -0.44254 0.37065 -0.11938 12 1PY -0.18263 -0.36073 -0.12672 -0.07853 0.09248 13 1PZ -0.10801 -0.11607 0.04478 -0.10402 0.05686 14 5 H 1S 0.04516 -0.02354 -0.34983 0.45967 -0.39267 15 6 C 1S -0.07939 0.19059 -0.09237 0.17733 0.40690 16 1PX 0.07969 -0.22672 0.44254 0.37064 0.11940 17 1PY 0.18263 0.36073 -0.12672 0.07852 0.09248 18 1PZ -0.10801 -0.11607 -0.04477 -0.10402 -0.05686 19 7 H 1S -0.43693 0.15071 -0.10854 0.14949 0.18412 20 8 H 1S -0.30256 -0.13334 0.13417 -0.08340 -0.15041 21 9 H 1S -0.04516 0.02354 -0.34983 -0.45965 -0.39268 22 10 H 1S 0.30256 0.13334 0.13417 0.08341 -0.15041 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.17873 -0.01346 2 1PX 0.11190 -0.02098 3 1PY -0.15715 -0.28328 4 1PZ -0.10948 -0.08063 5 2 H 1S 0.27924 0.20743 6 3 C 1S -0.17873 0.01346 7 1PX -0.11190 -0.02098 8 1PY -0.15715 0.28328 9 1PZ 0.10948 -0.08063 10 4 C 1S -0.20235 -0.37800 11 1PX -0.07794 -0.06662 12 1PY 0.30167 0.14909 13 1PZ 0.14621 0.06882 14 5 H 1S 0.02544 0.16880 15 6 C 1S -0.20235 0.37801 16 1PX 0.07794 -0.06662 17 1PY 0.30167 -0.14909 18 1PZ -0.14621 0.06882 19 7 H 1S 0.27924 -0.20743 20 8 H 1S 0.42524 0.40843 21 9 H 1S 0.02545 -0.16880 22 10 H 1S 0.42524 -0.40843 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX -0.01168 0.97875 3 1PY 0.05836 -0.02664 1.03794 4 1PZ 0.02517 -0.00895 0.03118 0.99016 5 2 H 1S 0.56275 -0.27269 0.68018 0.32799 0.85877 6 3 C 1S 0.26147 0.46081 -0.02298 -0.10676 -0.02063 7 1PX -0.46081 -0.63698 0.02241 0.18331 0.02970 8 1PY -0.02298 -0.02241 0.09260 0.01958 0.01343 9 1PZ 0.10676 0.18331 -0.01958 0.18090 0.01623 10 4 C 1S 0.32543 -0.30047 -0.39585 -0.09606 -0.00798 11 1PX 0.32355 -0.11403 -0.40509 0.05718 -0.00466 12 1PY 0.38953 -0.39594 -0.19060 -0.40005 -0.02165 13 1PZ 0.09277 0.05572 -0.40262 0.79917 -0.01320 14 5 H 1S -0.01424 -0.00118 0.00992 0.00283 -0.02233 15 6 C 1S -0.00453 -0.01081 0.00784 0.00459 0.03268 16 1PX 0.01839 0.02877 0.00177 -0.02119 -0.04105 17 1PY 0.00049 -0.00661 -0.01074 0.01215 0.00350 18 1PZ -0.01515 0.00265 -0.03010 -0.01014 -0.07040 19 7 H 1S -0.02063 -0.02970 0.01343 -0.01623 -0.00237 20 8 H 1S 0.00428 0.01144 0.01451 0.00338 0.08890 21 9 H 1S 0.05261 0.07809 -0.00600 -0.01773 -0.01134 22 10 H 1S -0.01915 -0.02848 0.00013 0.00394 0.00638 6 7 8 9 10 6 3 C 1S 1.10585 7 1PX 0.01168 0.97875 8 1PY 0.05836 0.02664 1.03794 9 1PZ -0.02517 -0.00895 -0.03118 0.99016 10 4 C 1S -0.00453 0.01081 0.00784 -0.00459 1.11920 11 1PX -0.01839 0.02877 -0.00177 -0.02119 -0.03933 12 1PY 0.00049 0.00661 -0.01074 -0.01215 -0.05131 13 1PZ 0.01515 0.00265 0.03010 -0.01014 -0.00991 14 5 H 1S 0.05261 -0.07809 -0.00600 0.01773 0.55678 15 6 C 1S 0.32543 0.30047 -0.39585 0.09606 -0.01058 16 1PX -0.32355 -0.11403 0.40509 0.05718 0.01277 17 1PY 0.38953 0.39594 -0.19060 0.40005 0.01823 18 1PZ -0.09277 0.05572 0.40262 0.79917 0.03167 19 7 H 1S 0.56275 0.27269 0.68018 -0.32799 0.03268 20 8 H 1S -0.01915 0.02848 0.00013 -0.00394 0.55355 21 9 H 1S -0.01424 0.00118 0.00992 -0.00283 0.00386 22 10 H 1S 0.00428 -0.01144 0.01451 -0.00338 0.00229 11 12 13 14 15 11 1PX 1.09642 12 1PY -0.04586 1.06591 13 1PZ -0.02901 0.02954 1.04962 14 5 H 1S -0.79033 0.04335 0.17590 0.85116 15 6 C 1S -0.01277 0.01823 -0.03167 0.00386 1.11920 16 1PX 0.00770 0.00471 -0.00006 -0.00206 0.03933 17 1PY -0.00471 0.04783 -0.09509 -0.00701 -0.05131 18 1PZ -0.00006 0.09509 -0.13907 -0.01002 0.00991 19 7 H 1S 0.04105 0.00350 0.07040 -0.01134 -0.00798 20 8 H 1S 0.26995 -0.68613 -0.34116 -0.00045 0.00229 21 9 H 1S 0.00206 -0.00701 0.01002 0.00861 0.55678 22 10 H 1S 0.00957 -0.00111 0.00727 -0.00279 0.55355 16 17 18 19 20 16 1PX 1.09642 17 1PY 0.04586 1.06591 18 1PZ -0.02901 -0.02954 1.04962 19 7 H 1S 0.00466 -0.02165 0.01320 0.85877 20 8 H 1S -0.00957 -0.00111 -0.00727 0.00638 0.84622 21 9 H 1S 0.79033 0.04335 -0.17590 -0.02233 -0.00279 22 10 H 1S -0.26995 -0.68613 0.34116 0.08890 0.01499 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00045 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03794 4 1PZ 0.00000 0.00000 0.00000 0.99016 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 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 3 C 1S 1.10585 7 1PX 0.00000 0.97875 8 1PY 0.00000 0.00000 1.03794 9 1PZ 0.00000 0.00000 0.00000 0.99016 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 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 1.09642 12 1PY 0.00000 1.06591 13 1PZ 0.00000 0.00000 1.04962 14 5 H 1S 0.00000 0.00000 0.00000 0.85116 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 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 1.09642 17 1PY 0.00000 1.06591 18 1PZ 0.00000 0.00000 1.04962 19 7 H 1S 0.00000 0.00000 0.00000 0.85877 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.97875 3 1PY 1.03794 4 1PZ 0.99016 5 2 H 1S 0.85877 6 3 C 1S 1.10585 7 1PX 0.97875 8 1PY 1.03794 9 1PZ 0.99016 10 4 C 1S 1.11920 11 1PX 1.09642 12 1PY 1.06591 13 1PZ 1.04962 14 5 H 1S 0.85116 15 6 C 1S 1.11920 16 1PX 1.09642 17 1PY 1.06591 18 1PZ 1.04962 19 7 H 1S 0.85877 20 8 H 1S 0.84622 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112700 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112700 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331150 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 H 0.000000 0.000000 0.000000 0.000000 3 C 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 0.858766 0.000000 0.000000 0.000000 8 H 0.000000 0.846222 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.112700 2 H 0.141234 3 C -0.112700 4 C -0.331150 5 H 0.148838 6 C -0.331150 7 H 0.141234 8 H 0.153778 9 H 0.148838 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028533 3 C 0.028533 4 C -0.028533 6 C -0.028534 APT charges: 1 1 C -0.085357 2 H 0.149128 3 C -0.085357 4 C -0.427478 5 H 0.195528 6 C -0.427478 7 H 0.149128 8 H 0.168171 9 H 0.195528 10 H 0.168171 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063771 3 C 0.063771 4 C -0.063779 6 C -0.063779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060985979097D+01 E-N=-1.143402656404D+02 KE=-1.311226978893D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013607 2 O -0.942002 -0.919934 3 O -0.802810 -0.789235 4 O -0.683148 -0.673604 5 O -0.614196 -0.577682 6 O -0.544813 -0.475375 7 O -0.536742 -0.498312 8 O -0.471865 -0.460893 9 O -0.434972 -0.423343 10 O -0.413282 -0.383709 11 O -0.359015 -0.340441 12 V 0.019458 -0.241439 13 V 0.063568 -0.213492 14 V 0.159979 -0.164505 15 V 0.195759 -0.190155 16 V 0.210836 -0.215640 17 V 0.214463 -0.145272 18 V 0.217532 -0.160789 19 V 0.232865 -0.178386 20 V 0.233337 -0.205465 21 V 0.235907 -0.192384 22 V 0.242620 -0.195028 Total kinetic energy from orbitals=-1.311226978893D+01 Exact polarizability: 50.204 0.000 36.596 3.210 0.000 11.238 Approx polarizability: 30.368 0.000 29.161 1.598 0.000 7.195 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6578 -0.2754 -0.0668 1.7115 2.1771 6.1087 Low frequencies --- 77.8310 282.0032 431.2522 Diagonal vibrational polarizability: 1.8281579 2.9995599 5.6181199 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.8306 282.0032 431.2522 Red. masses -- 1.6805 2.2344 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1994 0.7321 7.4249 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.11 0.02 0.08 0.08 0.05 -0.07 -0.07 2 1 0.15 -0.17 0.44 -0.03 -0.04 0.25 0.12 -0.16 0.20 3 6 -0.02 -0.06 -0.11 -0.02 0.08 -0.08 0.05 0.07 -0.07 4 6 -0.07 0.06 -0.08 0.20 -0.05 -0.02 -0.04 -0.02 0.04 5 1 -0.04 0.05 0.07 0.22 -0.35 0.07 0.04 -0.02 0.49 6 6 0.07 0.06 0.08 -0.20 -0.05 0.02 -0.04 0.02 0.04 7 1 -0.15 -0.17 -0.44 0.03 -0.04 -0.25 0.12 0.16 0.20 8 1 -0.17 0.18 -0.39 0.38 0.11 -0.22 -0.27 0.07 -0.29 9 1 0.04 0.05 -0.07 -0.22 -0.35 -0.07 0.04 0.02 0.49 10 1 0.17 0.18 0.39 -0.38 0.11 0.22 -0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.7788 675.1921 915.3989 Red. masses -- 1.7104 1.3263 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8426 0.5701 5.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.02 -0.03 0.02 -0.11 0.08 -0.01 -0.02 2 1 0.02 0.12 0.07 -0.08 -0.01 -0.08 -0.02 -0.06 0.03 3 6 -0.09 -0.14 -0.02 0.03 0.02 0.11 -0.08 -0.01 0.02 4 6 0.05 0.03 0.02 -0.02 -0.02 0.01 0.12 -0.01 -0.03 5 1 0.11 -0.38 0.29 0.08 -0.17 0.52 0.14 0.52 0.16 6 6 0.05 -0.03 0.02 0.02 -0.02 -0.01 -0.12 -0.01 0.03 7 1 0.02 -0.12 0.07 0.08 -0.01 0.08 0.02 -0.06 -0.03 8 1 0.26 0.24 -0.28 -0.15 0.12 -0.36 -0.36 -0.16 0.02 9 1 0.11 0.38 0.29 -0.08 -0.17 -0.52 -0.14 0.52 -0.16 10 1 0.26 -0.24 -0.28 0.15 0.12 0.36 0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3020 972.9030 1038.6604 Red. masses -- 1.1660 1.3853 1.5465 Frc consts -- 0.6010 0.7726 0.9830 IR Inten -- 28.9655 4.8007 38.6654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.07 -0.05 0.05 -0.11 -0.07 0.08 0.00 2 1 0.20 -0.19 0.54 0.05 -0.26 0.60 -0.19 -0.08 0.20 3 6 -0.01 -0.02 -0.07 0.05 0.05 0.11 -0.07 -0.08 0.00 4 6 -0.01 0.00 0.03 -0.01 -0.02 0.02 0.10 -0.03 -0.04 5 1 -0.06 -0.03 -0.23 -0.03 0.02 -0.08 0.12 0.42 0.20 6 6 -0.01 0.00 0.03 0.01 -0.02 -0.02 0.10 0.03 -0.04 7 1 0.20 0.19 0.54 -0.05 -0.26 -0.60 -0.19 0.08 0.20 8 1 0.15 -0.05 0.22 0.00 -0.10 0.20 -0.34 -0.20 0.09 9 1 -0.06 0.03 -0.23 0.03 0.02 0.08 0.12 -0.42 0.20 10 1 0.15 0.05 0.22 0.00 -0.10 -0.20 -0.34 0.20 0.09 10 11 12 A A A Frequencies -- 1045.2138 1046.9017 1136.8846 Red. masses -- 1.3421 1.3378 1.6111 Frc consts -- 0.8639 0.8639 1.2269 IR Inten -- 18.1549 134.8275 0.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.11 -0.06 -0.09 2 1 -0.02 0.00 -0.02 -0.02 0.02 -0.04 0.61 0.11 0.00 3 6 0.00 0.01 0.03 -0.01 -0.02 -0.03 -0.11 -0.06 0.09 4 6 0.02 -0.04 0.11 0.03 -0.05 0.10 0.02 0.05 0.02 5 1 -0.09 0.18 -0.43 -0.08 0.21 -0.42 0.04 -0.04 0.01 6 6 -0.02 -0.04 -0.11 0.03 0.05 0.10 -0.02 0.05 -0.02 7 1 0.02 0.00 0.02 -0.02 -0.02 -0.04 -0.61 0.11 0.00 8 1 -0.09 0.19 -0.46 -0.13 0.18 -0.46 0.27 0.12 0.00 9 1 0.09 0.18 0.43 -0.08 -0.21 -0.42 -0.04 -0.04 -0.01 10 1 0.09 0.19 0.46 -0.13 -0.18 -0.46 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3190 1285.9153 1328.6341 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3128 0.2115 10.9286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 -0.09 0.05 0.03 0.03 0.03 0.00 2 1 0.60 0.28 -0.03 0.50 0.29 -0.01 -0.14 -0.04 0.02 3 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 0.03 -0.03 0.00 4 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 0.02 0.03 0.01 5 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 -0.03 -0.46 -0.18 6 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 0.02 -0.03 0.01 7 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 -0.14 0.04 0.02 8 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 -0.46 -0.15 0.04 9 1 0.00 0.05 -0.02 0.01 -0.08 0.03 -0.03 0.46 -0.18 10 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 -0.46 0.15 0.04 16 17 18 A A A Frequencies -- 1350.5102 1778.3498 1789.4352 Red. masses -- 1.2727 8.4039 9.0931 Frc consts -- 1.3676 15.6590 17.1551 IR Inten -- 24.4678 2.3431 0.9407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.02 0.27 0.33 0.07 0.37 0.28 0.05 2 1 0.09 0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 3 6 0.08 0.00 -0.02 0.27 -0.33 0.07 -0.38 0.28 -0.05 4 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 -0.24 -0.29 -0.07 5 1 0.02 0.49 0.20 -0.20 0.03 0.08 -0.19 -0.01 0.02 6 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 0.24 -0.29 0.07 7 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 8 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 0.11 -0.18 -0.08 9 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 10 1 -0.42 0.12 0.04 0.11 0.16 -0.10 -0.11 -0.18 0.08 19 20 21 A A A Frequencies -- 2721.5316 2723.5563 2746.5697 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7146 4.7345 4.8126 IR Inten -- 34.6017 0.0589 73.5066 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.04 -0.02 2 1 -0.13 0.33 0.16 -0.12 0.29 0.14 -0.19 0.50 0.24 3 6 0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 0.04 -0.02 4 6 -0.04 0.03 0.02 -0.04 0.03 0.02 0.03 -0.02 -0.01 5 1 0.39 0.02 -0.07 0.42 0.02 -0.08 -0.29 -0.01 0.05 6 6 -0.04 -0.03 0.02 0.04 0.03 -0.02 0.03 0.02 -0.01 7 1 -0.13 -0.33 0.16 0.12 0.29 -0.14 -0.19 -0.50 0.24 8 1 0.11 -0.38 -0.18 0.11 -0.39 -0.18 -0.05 0.21 0.10 9 1 0.39 -0.02 -0.07 -0.42 0.02 0.08 -0.29 0.01 0.05 10 1 0.11 0.38 -0.18 -0.11 -0.39 0.18 -0.05 -0.21 0.10 22 23 24 A A A Frequencies -- 2752.6376 2784.5534 2790.5847 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8450 4.8196 4.8380 IR Inten -- 128.2804 140.9037 74.7656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 0.53 0.26 -0.01 0.04 0.02 0.00 -0.02 -0.01 3 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.02 -0.01 -0.03 -0.04 -0.01 0.03 0.04 0.01 5 1 -0.24 -0.01 0.04 0.49 -0.01 -0.10 -0.49 0.01 0.10 6 6 -0.03 -0.02 0.01 -0.03 0.04 -0.01 -0.03 0.04 -0.01 7 1 0.20 0.53 -0.26 -0.01 -0.04 0.02 0.00 -0.02 0.01 8 1 -0.05 0.20 0.09 -0.15 0.42 0.21 0.15 -0.43 -0.21 9 1 0.24 -0.01 -0.04 0.49 0.01 -0.10 0.49 0.01 -0.10 10 1 0.05 0.20 -0.09 -0.15 -0.42 0.21 -0.15 -0.43 0.21 ------------------- - 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 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 -- 83.87473 322.64341 390.87504 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 0.00000 Z 0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03266 0.26845 0.22159 Rotational constants (GHZ): 21.51710 5.59361 4.61718 Zero-point vibrational energy 206181.9 (Joules/Mol) 49.27865 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.98 405.74 620.47 865.82 971.45 (Kelvin) 1317.05 1345.69 1399.79 1494.40 1503.83 1506.26 1635.72 1811.88 1850.14 1911.61 1943.08 2558.65 2574.59 3915.67 3918.59 3951.70 3960.43 4006.35 4015.02 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051312 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.865 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250218D-23 -23.601681 -54.344878 Total V=0 0.330962D+13 12.519778 28.827855 Vib (Bot) 0.435176D-35 -35.361335 -81.422483 Vib (Bot) 1 0.264693D+01 0.422742 0.973399 Vib (Bot) 2 0.681049D+00 -0.166821 -0.384121 Vib (Bot) 3 0.403635D+00 -0.394011 -0.907244 Vib (Bot) 4 0.247677D+00 -0.606115 -1.395632 Vib (V=0) 0.575604D+01 0.760124 1.750250 Vib (V=0) 1 0.319374D+01 0.504299 1.161192 Vib (V=0) 2 0.134488D+01 0.128685 0.296307 Vib (V=0) 3 0.114259D+01 0.057890 0.133297 Vib (V=0) 4 0.105798D+01 0.024478 0.056363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368165D+05 4.566042 10.513701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037176 -0.000007773 -0.000021798 2 1 -0.000000912 -0.000006124 0.000008850 3 6 0.000001056 0.000037832 0.000021748 4 6 0.000003226 -0.000002895 -0.000002235 5 1 -0.000017512 0.000000264 0.000006136 6 6 -0.000001985 0.000004073 0.000002350 7 1 -0.000006171 0.000000451 -0.000008877 8 1 -0.000013331 0.000005517 0.000004884 9 1 -0.000003853 -0.000017085 -0.000006165 10 1 0.000002305 -0.000014262 -0.000004893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037832 RMS 0.000013242 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028822 RMS 0.000010538 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 --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04658 0.04742 0.08558 0.08610 0.10477 Eigenvalues --- 0.10539 0.10951 0.11244 0.13354 0.14006 Eigenvalues --- 0.26892 0.26925 0.27510 0.27647 0.28096 Eigenvalues --- 0.28163 0.42690 0.77713 0.78876 Angle between quadratic step and forces= 79.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064335 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R2 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R3 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R4 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R5 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R6 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R7 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R8 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R9 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 A1 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A2 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A3 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A4 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A5 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A6 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A7 2.15139 -0.00001 0.00000 -0.00013 -0.00013 2.15126 A8 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A9 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 A10 2.15139 -0.00001 0.00000 -0.00013 -0.00013 2.15126 A11 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A12 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 D1 2.37597 0.00000 0.00000 0.00112 0.00112 2.37710 D2 -0.75196 0.00000 0.00000 0.00095 0.00095 -0.75101 D3 -0.77928 0.00001 0.00000 0.00130 0.00130 -0.77798 D4 2.37597 0.00000 0.00000 0.00112 0.00112 2.37710 D5 -0.00180 0.00000 0.00000 0.00007 0.00007 -0.00174 D6 3.13189 0.00001 0.00000 0.00014 0.00014 3.13203 D7 -3.12881 0.00000 0.00000 -0.00012 -0.00012 -3.12893 D8 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D9 -3.12881 0.00000 0.00000 -0.00012 -0.00012 -3.12893 D10 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D11 -0.00180 0.00000 0.00000 0.00007 0.00007 -0.00174 D12 3.13189 0.00001 0.00000 0.00014 0.00014 3.13203 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001616 0.001800 YES RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-1.335854D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,6) 1.3334 -DE/DX = 0.0 ! ! R5 R(3,7) 1.0937 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R7 R(4,8) 1.0811 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3719 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4772 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1461 -DE/DX = 0.0 ! ! A4 A(1,3,6) 124.1461 -DE/DX = 0.0 ! ! A5 A(1,3,7) 114.3719 -DE/DX = 0.0 ! ! A6 A(6,3,7) 121.4772 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.2658 -DE/DX = 0.0 ! ! A8 A(1,4,8) 123.4672 -DE/DX = 0.0 ! ! A9 A(5,4,8) 113.2657 -DE/DX = 0.0 ! ! A10 A(3,6,9) 123.2658 -DE/DX = 0.0 ! ! A11 A(3,6,10) 123.4672 -DE/DX = 0.0 ! ! A12 A(9,6,10) 113.2657 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) 136.1332 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -43.0844 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) -44.6492 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) 136.1332 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -0.1034 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 179.4441 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -179.2677 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 0.2798 -DE/DX = 0.0 ! ! D9 D(1,3,6,9) -179.2677 -DE/DX = 0.0 ! ! D10 D(1,3,6,10) 0.2798 -DE/DX = 0.0 ! ! D11 D(7,3,6,9) -0.1034 -DE/DX = 0.0 ! ! 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TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 18:13:37 2017.