Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8464. 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 16-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Cyclopenta diene PM6 for MO.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 -0.16632 -0.03119 0. H 0.95185 -0.03119 0. H -0.52748 1.02699 0. C -0.71338 -0.79682 -1.17992 H -0.50284 -0.50257 -2.20561 C -1.46085 -1.84177 -0.73587 H -1.99247 -2.58517 -1.32812 C -0.71346 -0.7968 1.17989 H -0.50298 -0.5026 2.2056 C -1.46093 -1.84176 0.73591 H -1.99255 -2.58506 1.32831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1182 estimate D2E/DX2 ! ! R2 R(1,3) 1.1181 estimate D2E/DX2 ! ! R3 R(1,4) 1.5092 estimate D2E/DX2 ! ! R4 R(1,8) 1.5092 estimate D2E/DX2 ! ! R5 R(4,5) 1.0876 estimate D2E/DX2 ! ! R6 R(4,6) 1.3593 estimate D2E/DX2 ! ! R7 R(6,7) 1.089 estimate D2E/DX2 ! ! R8 R(6,10) 1.4718 estimate D2E/DX2 ! ! R9 R(8,9) 1.0876 estimate D2E/DX2 ! ! R10 R(8,10) 1.3593 estimate D2E/DX2 ! ! R11 R(10,11) 1.0891 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.8451 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.2528 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.2562 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2866 estimate D2E/DX2 ! ! A5 A(3,1,8) 111.2847 estimate D2E/DX2 ! ! A6 A(4,1,8) 102.853 estimate D2E/DX2 ! ! A7 A(1,4,5) 121.9965 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.5061 estimate D2E/DX2 ! ! A9 A(5,4,6) 128.4975 estimate D2E/DX2 ! ! A10 A(4,6,7) 127.9886 estimate D2E/DX2 ! ! A11 A(4,6,10) 109.0681 estimate D2E/DX2 ! ! A12 A(7,6,10) 122.9433 estimate D2E/DX2 ! ! A13 A(1,8,9) 121.9991 estimate D2E/DX2 ! ! A14 A(1,8,10) 109.5107 estimate D2E/DX2 ! ! A15 A(9,8,10) 128.4902 estimate D2E/DX2 ! ! A16 A(6,10,8) 109.0622 estimate D2E/DX2 ! ! A17 A(6,10,11) 122.9549 estimate D2E/DX2 ! ! A18 A(8,10,11) 127.9829 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.7967 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 119.219 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 60.7702 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -119.2141 estimate D2E/DX2 ! ! D5 D(8,1,4,5) -179.9884 estimate D2E/DX2 ! ! D6 D(8,1,4,6) 0.0273 estimate D2E/DX2 ! ! D7 D(2,1,8,9) 60.7957 estimate D2E/DX2 ! ! D8 D(2,1,8,10) -119.2177 estimate D2E/DX2 ! ! D9 D(3,1,8,9) -60.7722 estimate D2E/DX2 ! ! D10 D(3,1,8,10) 119.2143 estimate D2E/DX2 ! ! D11 D(4,1,8,9) 179.9851 estimate D2E/DX2 ! ! D12 D(4,1,8,10) -0.0284 estimate D2E/DX2 ! ! D13 D(1,4,6,7) 179.988 estimate D2E/DX2 ! ! D14 D(1,4,6,10) -0.017 estimate D2E/DX2 ! ! D15 D(5,4,6,7) 0.005 estimate D2E/DX2 ! ! D16 D(5,4,6,10) 180.0 estimate D2E/DX2 ! ! D17 D(4,6,10,8) -0.0017 estimate D2E/DX2 ! ! D18 D(4,6,10,11) -179.9952 estimate D2E/DX2 ! ! D19 D(7,6,10,8) 179.9936 estimate D2E/DX2 ! ! D20 D(7,6,10,11) 0.0001 estimate D2E/DX2 ! ! D21 D(1,8,10,6) 0.0197 estimate D2E/DX2 ! ! D22 D(1,8,10,11) -179.9872 estimate D2E/DX2 ! ! D23 D(9,8,10,6) -179.9949 estimate D2E/DX2 ! ! D24 D(9,8,10,11) -0.0018 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 63 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166320 -0.031185 0.000000 2 1 0 0.951855 -0.031185 0.000000 3 1 0 -0.527483 1.026991 0.000000 4 6 0 -0.713382 -0.796824 -1.179921 5 1 0 -0.502840 -0.502566 -2.205613 6 6 0 -1.460850 -1.841774 -0.735867 7 1 0 -1.992465 -2.585171 -1.328122 8 6 0 -0.713461 -0.796801 1.179889 9 1 0 -0.502975 -0.502597 2.205603 10 6 0 -1.460930 -1.841762 0.735909 11 1 0 -1.992547 -2.585064 1.328313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118175 0.000000 3 H 1.118112 1.818840 0.000000 4 C 1.509203 2.179778 2.180154 0.000000 5 H 2.280389 2.683853 2.684191 1.087640 0.000000 6 C 2.344257 3.104976 3.105235 1.359343 2.207128 7 H 3.409041 4.117739 4.117984 2.203679 2.706698 8 C 1.509195 2.179813 2.180125 2.359810 3.404785 9 H 2.280406 2.683923 2.684199 3.404793 4.411216 10 C 2.344305 3.105041 3.105258 2.306757 3.371043 11 H 3.409079 4.117793 4.117981 3.335461 4.364019 6 7 8 9 10 6 C 0.000000 7 H 1.089045 0.000000 8 C 2.306660 3.335302 0.000000 9 H 3.370929 4.363818 1.087635 0.000000 10 C 1.471776 2.257302 1.359328 2.207044 0.000000 11 H 2.257437 2.656435 2.203628 2.706498 1.089062 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226062 -0.002028 0.000184 2 1 0 1.876471 -0.003075 -0.909367 3 1 0 1.876729 -0.003140 0.909473 4 6 0 0.287022 1.179453 -0.000131 5 1 0 0.650547 2.204543 -0.000193 6 6 0 -0.998481 0.737532 0.000045 7 1 0 -1.911419 1.331302 0.000082 8 6 0 0.283079 -1.180354 -0.000137 9 1 0 0.643123 -2.206667 -0.000258 10 6 0 -1.000960 -0.734242 0.000064 11 1 0 -1.915788 -1.325129 0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2926223 8.2259063 4.2452190 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.316921992126 -0.003832252820 0.000347036282 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 3.546017094593 -0.005810608279 -1.718454421989 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 H3 Shell 3 S 6 bf 6 - 6 3.546504300102 -0.005934011470 1.718654199817 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.542393559981 2.228843187028 -0.000247209603 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 11 - 11 1.229355036240 4.165982837587 -0.000364416551 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 12 - 15 -1.886855344531 1.393732866654 0.000084609954 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 16 - 16 -3.612058155406 2.515797100360 0.000154796159 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.534941801329 -2.230545215270 -0.000259550594 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 1.215325583659 -4.169995512829 -0.000488304039 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 C10 Shell 10 SP 6 bf 22 - 25 -1.891540269385 -1.387516760457 0.000121570724 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 H11 Shell 11 S 6 bf 26 - 26 -3.620314296299 -2.504130756178 0.000219406024 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 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 96.3849720751 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= 26 RedAO= F EigKep= 0.00D+00 NBF= 26 NBsUse= 26 1.00D-04 EigRej= 0.00D+00 NBFU= 26 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=889676. 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) = 0.521605046542E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09767 -0.89373 -0.89229 -0.70217 -0.67862 Alpha occ. eigenvalues -- -0.62689 -0.54683 -0.49244 -0.47513 -0.45792 Alpha occ. eigenvalues -- -0.45321 -0.39859 -0.33545 Alpha virt. eigenvalues -- 0.01978 0.07293 0.14106 0.15864 0.17337 Alpha virt. eigenvalues -- 0.20379 0.21169 0.21422 0.21849 0.22406 Alpha virt. eigenvalues -- 0.23035 0.23396 0.23853 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09767 -0.89373 -0.89229 -0.70217 -0.67862 1 1 C 1S 0.40037 0.53050 0.00196 -0.29616 0.00006 2 1PX -0.14916 0.08109 -0.00006 -0.21506 0.00064 3 1PY 0.00025 0.00068 -0.21984 0.00043 0.33847 4 1PZ -0.00006 -0.00005 0.00000 -0.00007 0.00000 5 2 H 1S 0.13789 0.26196 0.00097 -0.21043 0.00006 6 3 H 1S 0.13785 0.26195 0.00098 -0.21055 0.00005 7 4 C 1S 0.39636 0.08278 -0.47195 0.32026 0.23207 8 1PX -0.05708 0.26503 0.10487 -0.07331 0.31466 9 1PY -0.15946 -0.04861 -0.05639 0.20641 0.07531 10 1PZ 0.00003 0.00000 -0.00002 -0.00004 0.00000 11 5 H 1S 0.10829 0.05999 -0.22871 0.25688 0.22374 12 6 C 1S 0.38888 -0.39102 -0.32801 -0.15760 -0.31996 13 1PX 0.15087 0.08126 -0.12444 0.27773 0.12864 14 1PY -0.08864 0.08598 -0.20155 0.22262 -0.18716 15 1PZ -0.00002 0.00000 0.00002 -0.00005 0.00000 16 7 H 1S 0.10170 -0.19138 -0.15403 -0.14404 -0.28295 17 8 C 1S 0.39639 0.07926 0.47254 0.32014 -0.23219 18 1PX -0.05655 0.26597 -0.10308 -0.07411 -0.31437 19 1PY 0.15965 0.04815 -0.05572 -0.20615 0.07638 20 1PZ 0.00003 0.00000 0.00002 -0.00004 0.00001 21 9 H 1S 0.10830 0.05828 0.22916 0.25680 -0.22380 22 10 C 1S 0.38888 -0.39344 0.32507 -0.15748 0.32005 23 1PX 0.15118 0.08003 0.12438 0.27691 -0.12942 24 1PY 0.08813 -0.08475 -0.20261 -0.22360 -0.18669 25 1PZ -0.00002 0.00001 -0.00002 -0.00005 0.00000 26 11 H 1S 0.10170 -0.19250 0.15260 -0.14390 0.28307 6 7 8 9 10 O O O O O Eigenvalues -- -0.62689 -0.54683 -0.49244 -0.47513 -0.45792 1 1 C 1S -0.05040 0.00007 -0.00004 0.03548 -0.00007 2 1PX -0.30611 0.00010 -0.00015 0.40275 0.00124 3 1PY 0.00053 -0.00003 -0.03977 -0.00065 0.57837 4 1PZ -0.00007 0.67729 -0.00001 -0.00014 0.00003 5 2 H 1S -0.14803 -0.38230 -0.00005 0.20101 0.00008 6 3 H 1S -0.14813 0.38237 -0.00006 0.20090 0.00010 7 4 C 1S -0.06979 0.00000 -0.08355 -0.07304 0.00702 8 1PX -0.08248 -0.00017 0.27625 -0.39087 0.25152 9 1PY -0.34817 0.00007 0.31294 -0.04356 -0.38922 10 1PZ 0.00003 0.28660 -0.00006 -0.00019 0.00016 11 5 H 1S -0.26792 -0.00001 0.24830 -0.18468 -0.22647 12 6 C 1S -0.08173 0.00000 -0.01001 0.02375 0.07978 13 1PX 0.29585 0.00019 -0.41792 0.24320 -0.17242 14 1PY -0.22598 0.00009 0.05110 0.35189 0.00867 15 1PZ -0.00001 0.20572 0.00003 -0.00026 0.00008 16 7 H 1S -0.28286 -0.00007 0.28134 0.00134 0.17375 17 8 C 1S -0.06981 -0.00001 0.08362 -0.07296 -0.00706 18 1PX -0.08138 -0.00016 -0.27489 -0.39100 -0.25286 19 1PY 0.34847 -0.00004 0.31369 0.04509 -0.38872 20 1PZ 0.00004 0.28661 0.00006 -0.00016 -0.00014 21 9 H 1S -0.26796 -0.00004 -0.24805 -0.18487 0.22671 22 10 C 1S -0.08167 0.00001 0.00999 0.02373 -0.07970 23 1PX 0.29657 0.00019 0.41796 0.24245 0.17265 24 1PY 0.22497 -0.00009 0.05022 -0.35264 0.00872 25 1PZ -0.00002 0.20572 -0.00005 -0.00025 -0.00007 26 11 H 1S -0.28280 -0.00007 -0.28146 0.00107 -0.17410 11 12 13 14 15 O O O V V Eigenvalues -- -0.45321 -0.39859 -0.33545 0.01978 0.07293 1 1 C 1S -0.10829 -0.00006 0.00000 0.00005 0.00000 2 1PX 0.44780 0.00029 0.00000 -0.00001 0.00000 3 1PY -0.00113 0.00000 -0.00006 0.00000 0.00014 4 1PZ 0.00006 -0.32950 -0.00001 -0.04979 0.00000 5 2 H 1S 0.14888 0.23446 0.00001 0.15505 -0.00001 6 3 H 1S 0.14901 -0.23422 -0.00001 -0.15505 0.00000 7 4 C 1S -0.02970 -0.00007 -0.00007 -0.00006 -0.00008 8 1PX -0.07456 -0.00012 -0.00004 -0.00002 -0.00006 9 1PY 0.25110 0.00013 0.00015 0.00010 0.00012 10 1PZ -0.00020 0.31387 0.56936 0.55688 0.41934 11 5 H 1S 0.15907 0.00001 0.00004 0.00002 0.00001 12 6 C 1S 0.07406 0.00006 -0.00001 0.00001 -0.00003 13 1PX 0.16093 0.00016 0.00007 -0.00003 -0.00004 14 1PY -0.42533 -0.00002 0.00004 -0.00004 0.00001 15 1PZ -0.00019 0.54061 0.41936 -0.40572 -0.56934 16 7 H 1S -0.25481 -0.00008 -0.00004 -0.00003 -0.00001 17 8 C 1S -0.02974 -0.00006 0.00006 -0.00006 0.00007 18 1PX -0.07492 -0.00011 0.00002 0.00000 0.00005 19 1PY -0.25047 -0.00014 0.00017 -0.00012 0.00013 20 1PZ -0.00021 0.31391 -0.56932 0.55689 -0.41935 21 9 H 1S 0.15887 0.00001 -0.00005 0.00001 0.00000 22 10 C 1S 0.07417 0.00006 0.00000 0.00000 0.00004 23 1PX 0.16190 0.00017 -0.00008 -0.00003 0.00006 24 1PY 0.42477 0.00003 0.00002 0.00003 0.00002 25 1PZ -0.00021 0.54064 -0.41933 -0.40570 0.56934 26 11 H 1S -0.25445 -0.00008 0.00004 -0.00002 0.00001 16 17 18 19 20 V V V V V Eigenvalues -- 0.14106 0.15864 0.17337 0.20379 0.21169 1 1 C 1S 0.00003 -0.26280 -0.00005 -0.00005 -0.28120 2 1PX 0.00100 0.54774 -0.00033 -0.00006 0.10470 3 1PY 0.63734 -0.00077 -0.27639 -0.00003 -0.00022 4 1PZ 0.00003 -0.00023 -0.00001 0.65592 0.00054 5 2 H 1S 0.00004 -0.15925 -0.00005 0.52435 0.13872 6 3 H 1S 0.00001 -0.15880 -0.00004 -0.52420 0.13793 7 4 C 1S -0.20079 0.12880 0.05834 -0.00031 0.44304 8 1PX -0.22796 0.39947 0.28608 0.00035 -0.09527 9 1PY 0.32525 -0.19170 -0.02458 0.00003 -0.01082 10 1PZ -0.00017 0.00011 0.00003 -0.09598 0.00000 11 5 H 1S -0.10833 -0.08762 -0.14949 0.00010 -0.31152 12 6 C 1S -0.09725 0.06166 -0.20172 0.00013 -0.13516 13 1PX 0.00876 0.20691 0.17577 0.00048 -0.31462 14 1PY 0.26179 0.04365 0.53007 0.00005 -0.07639 15 1PZ 0.00008 -0.00005 -0.00006 0.02836 0.00004 16 7 H 1S -0.09523 0.14470 0.03335 0.00028 -0.10604 17 8 C 1S 0.20079 0.12891 -0.05822 -0.00031 0.44194 18 1PX 0.22892 0.40025 -0.28604 0.00032 -0.09432 19 1PY 0.32444 0.19047 -0.02353 -0.00004 0.01125 20 1PZ 0.00017 0.00011 -0.00001 -0.09599 -0.00001 21 9 H 1S 0.10833 -0.08766 0.14943 0.00009 -0.31084 22 10 C 1S 0.09723 0.06156 0.20176 0.00011 -0.13364 23 1PX -0.00799 0.20683 -0.17405 0.00047 -0.31403 24 1PY 0.26183 -0.04442 0.53059 -0.00005 0.07688 25 1PZ -0.00009 -0.00006 0.00005 0.02836 0.00006 26 11 H 1S 0.09517 0.14478 -0.03341 0.00027 -0.10727 21 22 23 24 25 V V V V V Eigenvalues -- 0.21422 0.21849 0.22406 0.23035 0.23396 1 1 C 1S 0.00078 0.44028 -0.01093 -0.00031 0.33605 2 1PX -0.00005 0.28024 0.27120 0.00007 0.07365 3 1PY -0.03117 -0.00042 -0.00044 0.10948 -0.00007 4 1PZ 0.00001 0.00026 0.00023 0.00000 -0.00006 5 2 H 1S -0.00051 -0.41648 -0.12113 0.00023 -0.22530 6 3 H 1S -0.00052 -0.41699 -0.12151 0.00023 -0.22530 7 4 C 1S 0.31152 0.04055 0.02921 -0.23952 0.08812 8 1PX -0.23536 -0.03293 -0.25615 -0.14595 -0.14280 9 1PY 0.05526 0.07139 -0.39308 -0.27519 0.21644 10 1PZ 0.00003 -0.00008 0.00003 0.00000 -0.00002 11 5 H 1S -0.21810 -0.07223 0.37787 0.42586 -0.18683 12 6 C 1S -0.41186 0.16020 -0.21232 -0.22748 -0.25481 13 1PX -0.09400 -0.18364 -0.15918 0.18272 0.14217 14 1PY -0.11995 0.11545 -0.09017 0.07755 -0.22433 15 1PZ 0.00003 0.00003 0.00004 0.00000 0.00001 16 7 H 1S 0.32006 -0.32320 0.07804 0.25924 0.38020 17 8 C 1S -0.31306 0.04100 0.02923 0.23928 0.08843 18 1PX 0.23589 -0.03334 -0.25487 0.14528 -0.14326 19 1PY 0.05434 -0.07146 0.39399 -0.27532 -0.21651 20 1PZ -0.00003 -0.00008 0.00005 -0.00001 -0.00003 21 9 H 1S 0.21911 -0.07268 0.37790 -0.42549 -0.18755 22 10 C 1S 0.41252 0.15978 -0.21234 0.22783 -0.25444 23 1PX 0.09461 -0.18415 -0.15897 -0.18253 0.14282 24 1PY -0.12066 -0.11477 0.09061 0.07784 0.22417 25 1PZ -0.00004 0.00004 0.00004 0.00000 0.00001 26 11 H 1S -0.31999 -0.32292 0.07796 -0.25966 0.38002 26 V Eigenvalues -- 0.23853 1 1 C 1S -0.00009 2 1PX -0.00012 3 1PY -0.07382 4 1PZ 0.00001 5 2 H 1S 0.00006 6 3 H 1S 0.00005 7 4 C 1S 0.13232 8 1PX -0.20037 9 1PY -0.23804 10 1PZ 0.00005 11 5 H 1S 0.14679 12 6 C 1S -0.11233 13 1PX -0.43617 14 1PY 0.22720 15 1PZ 0.00003 16 7 H 1S -0.32728 17 8 C 1S -0.13236 18 1PX 0.19959 19 1PY -0.23850 20 1PZ -0.00006 21 9 H 1S -0.14661 22 10 C 1S 0.11241 23 1PX 0.43680 24 1PY 0.22568 25 1PZ -0.00004 26 11 H 1S 0.32711 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08994 2 1PX 0.05643 1.06301 3 1PY -0.00009 -0.00011 0.99799 4 1PZ 0.00007 -0.00004 0.00000 1.13457 5 2 H 1S 0.50986 0.47779 -0.00078 -0.67240 0.83506 6 3 H 1S 0.51002 0.47783 -0.00081 0.67226 0.03067 7 4 C 1S 0.22197 -0.28488 0.38005 -0.00003 -0.00056 8 1PX 0.27603 -0.23865 0.43673 -0.00003 -0.00062 9 1PY -0.32409 0.35290 -0.40019 0.00005 0.00383 10 1PZ 0.00008 -0.00010 0.00012 0.18137 -0.07206 11 5 H 1S -0.02320 0.02434 -0.02974 0.00001 0.00516 12 6 C 1S -0.01759 0.02369 0.01995 0.00000 0.02387 13 1PX -0.00531 0.00748 -0.02435 -0.00001 0.02511 14 1PY 0.02743 -0.01471 -0.03159 -0.00002 0.00814 15 1PZ 0.00001 0.00001 0.00003 -0.07761 0.09608 16 7 H 1S 0.04680 -0.05337 0.05472 0.00000 -0.00351 17 8 C 1S 0.22199 -0.28616 -0.37910 -0.00004 -0.00056 18 1PX 0.27711 -0.24128 -0.43725 -0.00004 -0.00064 19 1PY 0.32317 -0.35344 -0.39755 -0.00007 -0.00383 20 1PZ 0.00008 -0.00010 -0.00011 0.18137 -0.07206 21 9 H 1S -0.02320 0.02444 0.02966 0.00001 0.00516 22 10 C 1S -0.01759 0.02362 -0.02003 -0.00001 0.02387 23 1PX -0.00541 0.00762 0.02423 -0.00001 0.02509 24 1PY -0.02742 0.01459 -0.03172 0.00001 -0.00822 25 1PZ 0.00000 0.00001 -0.00002 -0.07761 0.09608 26 11 H 1S 0.04680 -0.05355 -0.05455 -0.00001 -0.00351 6 7 8 9 10 6 3 H 1S 0.83504 7 4 C 1S -0.00060 1.12246 8 1PX -0.00068 0.02914 0.98720 9 1PY 0.00390 0.06822 0.02889 1.02968 10 1PZ 0.07202 -0.00005 0.00000 0.00001 1.00964 11 5 H 1S 0.00517 0.59029 0.26273 0.73940 -0.00006 12 6 C 1S 0.02387 0.31004 -0.48022 -0.13859 0.00007 13 1PX 0.02510 0.46914 -0.54057 -0.18169 0.00014 14 1PY 0.00811 0.18692 -0.27880 0.04468 0.00010 15 1PZ -0.09607 -0.00014 0.00007 0.00017 0.93481 16 7 H 1S -0.00352 -0.01941 0.02415 0.01118 0.00000 17 8 C 1S -0.00060 -0.01329 0.01845 0.00764 0.00003 18 1PX -0.00068 0.01842 -0.00997 0.00375 0.00000 19 1PY -0.00390 -0.00769 -0.00371 0.00364 0.00005 20 1PZ 0.07203 0.00003 0.00001 -0.00004 -0.28696 21 9 H 1S 0.00517 0.03941 0.03013 -0.04299 0.00000 22 10 C 1S 0.02386 -0.01528 -0.01096 0.02110 -0.00001 23 1PX 0.02507 -0.02085 -0.01562 0.00567 -0.00002 24 1PY -0.00820 0.00381 0.02518 -0.00540 -0.00001 25 1PZ -0.09607 0.00001 0.00001 -0.00001 -0.02020 26 11 H 1S -0.00352 0.04294 -0.04173 -0.01929 0.00002 11 12 13 14 15 11 5 H 1S 0.85563 12 6 C 1S -0.01932 1.11624 13 1PX -0.02701 -0.06654 1.03099 14 1PY -0.00882 0.03665 -0.03227 0.99789 15 1PZ 0.00003 0.00002 0.00003 0.00001 1.02089 16 7 H 1S -0.00008 0.58693 -0.65869 0.43024 0.00000 17 8 C 1S 0.03941 -0.01527 -0.02086 -0.00374 0.00001 18 1PX 0.03027 -0.01104 -0.01572 -0.02515 0.00001 19 1PY 0.04289 -0.02105 -0.00563 -0.00531 0.00001 20 1PZ 0.00000 -0.00001 -0.00002 0.00001 -0.02018 21 9 H 1S -0.00604 0.05029 0.00199 -0.06901 0.00000 22 10 C 1S 0.05029 0.25427 -0.02640 -0.46739 0.00004 23 1PX 0.00221 -0.02486 0.08481 0.05313 0.00003 24 1PY 0.06900 0.46746 -0.05566 -0.68411 0.00004 25 1PZ 0.00000 0.00003 0.00003 -0.00003 0.31749 26 11 H 1S -0.00886 -0.01981 0.00091 0.03056 -0.00001 16 17 18 19 20 16 7 H 1S 0.85157 17 8 C 1S 0.04294 1.12246 18 1PX -0.04166 0.02892 0.98701 19 1PY 0.01942 -0.06831 -0.02875 1.02988 20 1PZ 0.00003 -0.00005 0.00000 -0.00001 1.00962 21 9 H 1S -0.00885 0.59028 0.26026 -0.74029 -0.00009 22 10 C 1S -0.01980 0.31002 -0.47974 0.14018 0.00008 23 1PX 0.00080 0.46853 -0.53907 0.18362 0.00017 24 1PY -0.03055 -0.18846 0.28072 0.04315 -0.00009 25 1PZ -0.00001 -0.00014 0.00011 -0.00019 0.93481 26 11 H 1S -0.00059 -0.01941 0.02410 -0.01126 -0.00001 21 22 23 24 25 21 9 H 1S 0.85564 22 10 C 1S -0.01931 1.11625 23 1PX -0.02697 -0.06668 1.03121 24 1PY 0.00891 -0.03642 0.03215 0.99769 25 1PZ 0.00002 0.00003 0.00002 -0.00001 1.02090 26 11 H 1S -0.00008 0.58693 -0.66008 -0.42809 0.00002 26 26 11 H 1S 0.85156 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08994 2 1PX 0.00000 1.06301 3 1PY 0.00000 0.00000 0.99799 4 1PZ 0.00000 0.00000 0.00000 1.13457 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83506 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.83504 7 4 C 1S 0.00000 1.12246 8 1PX 0.00000 0.00000 0.98720 9 1PY 0.00000 0.00000 0.00000 1.02968 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00964 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85563 12 6 C 1S 0.00000 1.11624 13 1PX 0.00000 0.00000 1.03099 14 1PY 0.00000 0.00000 0.00000 0.99789 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.02089 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85157 17 8 C 1S 0.00000 1.12246 18 1PX 0.00000 0.00000 0.98701 19 1PY 0.00000 0.00000 0.00000 1.02988 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00962 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85564 22 10 C 1S 0.00000 1.11625 23 1PX 0.00000 0.00000 1.03121 24 1PY 0.00000 0.00000 0.00000 0.99769 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.02090 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 26 11 H 1S 0.85156 Gross orbital populations: 1 1 1 C 1S 1.08994 2 1PX 1.06301 3 1PY 0.99799 4 1PZ 1.13457 5 2 H 1S 0.83506 6 3 H 1S 0.83504 7 4 C 1S 1.12246 8 1PX 0.98720 9 1PY 1.02968 10 1PZ 1.00964 11 5 H 1S 0.85563 12 6 C 1S 1.11624 13 1PX 1.03099 14 1PY 0.99789 15 1PZ 1.02089 16 7 H 1S 0.85157 17 8 C 1S 1.12246 18 1PX 0.98701 19 1PY 1.02988 20 1PZ 1.00962 21 9 H 1S 0.85564 22 10 C 1S 1.11625 23 1PX 1.03121 24 1PY 0.99769 25 1PZ 1.02090 26 11 H 1S 0.85156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.285512 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.835058 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.835042 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148978 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855628 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851567 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148966 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855637 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.166046 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851555 Mulliken charges: 1 1 C -0.285512 2 H 0.164942 3 H 0.164958 4 C -0.148978 5 H 0.144372 6 C -0.166011 7 H 0.148433 8 C -0.148966 9 H 0.144363 10 C -0.166046 11 H 0.148445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044388 4 C -0.004605 6 C -0.017578 8 C -0.004603 10 C -0.017601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7188 Y= -0.0013 Z= -0.0002 Tot= 0.7188 N-N= 9.638497207515D+01 E-N=-1.609079932289D+02 KE=-1.565574294260D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097666 -1.081138 2 O -0.893734 -0.891875 3 O -0.892293 -0.879167 4 O -0.702173 -0.690517 5 O -0.678618 -0.667414 6 O -0.626893 -0.605732 7 O -0.546826 -0.533750 8 O -0.492440 -0.463049 9 O -0.475135 -0.427724 10 O -0.457916 -0.422895 11 O -0.453211 -0.429857 12 O -0.398588 -0.399059 13 O -0.335451 -0.335694 14 V 0.019779 -0.258156 15 V 0.072930 -0.217668 16 V 0.141062 -0.169939 17 V 0.158642 -0.172380 18 V 0.173374 -0.150208 19 V 0.203794 -0.212661 20 V 0.211689 -0.207614 21 V 0.214216 -0.218646 22 V 0.218494 -0.229963 23 V 0.224060 -0.166649 24 V 0.230354 -0.205145 25 V 0.233965 -0.202717 26 V 0.238532 -0.144334 Total kinetic energy from orbitals=-1.565574294260D+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 0.004479703 0.006108299 -0.000001935 2 1 -0.006249634 0.002139848 0.000002772 3 1 0.004015029 -0.005243452 -0.000001179 4 6 -0.003992239 -0.005483191 -0.006589129 5 1 -0.001492493 -0.002092896 0.007664574 6 6 0.000514929 0.000705229 -0.006487801 7 1 0.003832471 0.005353845 0.004251807 8 6 -0.003978406 -0.005471424 0.006614644 9 1 -0.001487673 -0.002082358 -0.007661381 10 6 0.000525423 0.000711714 0.006479323 11 1 0.003832890 0.005354385 -0.004271694 ------------------------------------------------------------------- Cartesian Forces: Max 0.007664574 RMS 0.004481690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008083171 RMS 0.002987219 Search for a local minimum. Step number 1 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00876 0.01298 0.01547 0.01770 0.01866 Eigenvalues --- 0.02186 0.05439 0.07186 0.08443 0.09596 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21938 Eigenvalues --- 0.22000 0.30054 0.30642 0.31750 0.31756 Eigenvalues --- 0.34593 0.34921 0.34923 0.35087 0.35087 Eigenvalues --- 0.48530 0.52555 RFO step: Lambda=-1.32149341D-03 EMin= 8.75891845D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00965948 RMS(Int)= 0.00004840 Iteration 2 RMS(Cart)= 0.00004030 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11304 -0.00625 0.00000 -0.01960 -0.01960 2.09344 R2 2.11293 -0.00626 0.00000 -0.01963 -0.01963 2.09330 R3 2.85198 0.00192 0.00000 0.00650 0.00650 2.85848 R4 2.85197 0.00191 0.00000 0.00649 0.00648 2.85845 R5 2.05534 -0.00808 0.00000 -0.02295 -0.02295 2.03239 R6 2.56879 -0.00772 0.00000 -0.01463 -0.01463 2.55416 R7 2.05800 -0.00784 0.00000 -0.02236 -0.02236 2.03564 R8 2.78125 0.00021 0.00000 0.00010 0.00010 2.78135 R9 2.05533 -0.00808 0.00000 -0.02293 -0.02293 2.03240 R10 2.56876 -0.00770 0.00000 -0.01457 -0.01457 2.55419 R11 2.05803 -0.00785 0.00000 -0.02239 -0.02239 2.03564 A1 1.89971 -0.00177 0.00000 -0.01945 -0.01944 1.88027 A2 1.94173 0.00097 0.00000 0.00667 0.00667 1.94840 A3 1.94179 0.00097 0.00000 0.00662 0.00663 1.94841 A4 1.94232 0.00094 0.00000 0.00616 0.00616 1.94848 A5 1.94229 0.00094 0.00000 0.00618 0.00618 1.94847 A6 1.79512 -0.00194 0.00000 -0.00456 -0.00457 1.79055 A7 2.12924 -0.00017 0.00000 -0.00078 -0.00078 2.12846 A8 1.91124 0.00008 0.00000 -0.00004 -0.00004 1.91120 A9 2.24270 0.00009 0.00000 0.00082 0.00082 2.24353 A10 2.23382 -0.00046 0.00000 -0.00124 -0.00124 2.23258 A11 1.90360 0.00089 0.00000 0.00232 0.00232 1.90592 A12 2.14577 -0.00043 0.00000 -0.00108 -0.00108 2.14468 A13 2.12929 -0.00017 0.00000 -0.00080 -0.00080 2.12849 A14 1.91132 0.00006 0.00000 -0.00012 -0.00012 1.91120 A15 2.24258 0.00011 0.00000 0.00092 0.00092 2.24350 A16 1.90349 0.00091 0.00000 0.00241 0.00241 1.90591 A17 2.14597 -0.00046 0.00000 -0.00122 -0.00122 2.14474 A18 2.23372 -0.00045 0.00000 -0.00119 -0.00119 2.23253 D1 -1.06110 0.00048 0.00000 0.00805 0.00805 -1.05305 D2 2.08076 0.00047 0.00000 0.00745 0.00745 2.08822 D3 1.06064 -0.00046 0.00000 -0.00790 -0.00790 1.05274 D4 -2.08068 -0.00047 0.00000 -0.00850 -0.00850 -2.08918 D5 -3.14139 -0.00001 0.00000 -0.00031 -0.00031 3.14149 D6 0.00048 -0.00002 0.00000 -0.00091 -0.00091 -0.00043 D7 1.06109 -0.00048 0.00000 -0.00803 -0.00803 1.05305 D8 -2.08074 -0.00047 0.00000 -0.00745 -0.00746 -2.08820 D9 -1.06068 0.00045 0.00000 0.00794 0.00794 -1.05273 D10 2.08068 0.00046 0.00000 0.00852 0.00852 2.08920 D11 3.14133 0.00001 0.00000 0.00036 0.00036 -3.14149 D12 -0.00050 0.00002 0.00000 0.00094 0.00094 0.00044 D13 3.14138 0.00001 0.00000 0.00044 0.00045 -3.14136 D14 -0.00030 0.00001 0.00000 0.00057 0.00057 0.00028 D15 0.00009 0.00000 0.00000 -0.00020 -0.00020 -0.00012 D16 3.14159 0.00000 0.00000 -0.00008 -0.00008 3.14152 D17 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D18 -3.14151 0.00000 0.00000 -0.00015 -0.00015 3.14152 D19 3.14148 0.00000 0.00000 0.00016 0.00017 -3.14154 D20 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D21 0.00034 -0.00002 0.00000 -0.00064 -0.00064 -0.00030 D22 -3.14137 -0.00001 0.00000 -0.00043 -0.00043 3.14138 D23 -3.14150 -0.00001 0.00000 -0.00002 -0.00002 -3.14152 D24 -0.00003 0.00000 0.00000 0.00019 0.00019 0.00016 Item Value Threshold Converged? Maximum Force 0.008083 0.000450 NO RMS Force 0.002987 0.000300 NO Maximum Displacement 0.025544 0.001800 NO RMS Displacement 0.009667 0.001200 NO Predicted change in Energy=-6.637075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166530 -0.031868 0.000012 2 1 0 0.941221 -0.021274 0.000027 3 1 0 -0.513966 1.019961 -0.000009 4 6 0 -0.716881 -0.801135 -1.180423 5 1 0 -0.509649 -0.511379 -2.195206 6 6 0 -1.459165 -1.839521 -0.735900 7 1 0 -1.985261 -2.575454 -1.320721 8 6 0 -0.716926 -0.801080 1.180442 9 1 0 -0.509748 -0.511307 2.195237 10 6 0 -1.459189 -1.839504 0.735929 11 1 0 -1.985307 -2.575377 1.320803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107802 0.000000 3 H 1.107725 1.789340 0.000000 4 C 1.512642 2.179667 2.179665 0.000000 5 H 2.273025 2.676616 2.676548 1.075494 0.000000 6 C 2.340958 3.099914 3.100253 1.351603 2.189775 7 H 3.394400 4.102744 4.103169 2.185562 2.683759 8 C 1.512626 2.179663 2.179644 2.360865 3.394391 9 H 2.273032 2.676638 2.676547 3.394405 4.390443 10 C 2.340959 3.099917 3.100256 2.302528 3.355159 11 H 3.394390 4.102739 4.103150 3.318580 4.335894 6 7 8 9 10 6 C 0.000000 7 H 1.077214 0.000000 8 C 2.302530 3.318568 0.000000 9 H 3.355162 4.335874 1.075500 0.000000 10 C 1.471829 2.246816 1.351618 2.189778 0.000000 11 H 2.246851 2.641524 2.185549 2.683709 1.077213 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226227 0.000053 -0.000111 2 1 0 1.879170 0.000091 -0.895036 3 1 0 1.879738 0.000077 0.894305 4 6 0 0.280314 1.180448 0.000153 5 1 0 0.636507 2.195246 0.000148 6 6 0 -0.996081 0.735872 -0.000036 7 1 0 -1.900746 1.320654 -0.000130 8 6 0 0.280431 -1.180417 0.000156 9 1 0 0.636692 -2.195197 0.000148 10 6 0 -0.996019 -0.735957 -0.000047 11 1 0 -1.900599 -1.320869 -0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3464345 8.2466816 4.2609829 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 96.5828217255 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= 26 RedAO= F EigKep= 0.00D+00 NBF= 26 NBsUse= 26 1.00D-04 EigRej= 0.00D+00 NBFU= 26 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Cyclopentadiene PM6 for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000007 -0.000852 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=889676. 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) = 0.514175826780E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0033 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 0.001665358 0.002344754 -0.000004232 2 1 -0.001222278 0.000817786 0.000000222 3 1 0.001160252 -0.000860780 -0.000000971 4 6 0.000661345 0.000864996 -0.003472611 5 1 -0.000020407 -0.000016643 0.001631864 6 6 -0.001945245 -0.002708516 -0.002493506 7 1 0.000503144 0.000708948 0.000946947 8 6 0.000653014 0.000848005 0.003475903 9 1 -0.000020161 -0.000016034 -0.001635049 10 6 -0.001938090 -0.002688964 0.002502738 11 1 0.000503067 0.000706448 -0.000951306 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475903 RMS 0.001578536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002525305 RMS 0.000845688 Search for a local minimum. Step number 2 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.43D-04 DEPred=-6.64D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 5.0454D-01 1.9970D-01 Trust test= 1.12D+00 RLast= 6.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00877 0.01299 0.01548 0.01767 0.01867 Eigenvalues --- 0.02185 0.05406 0.06806 0.08441 0.09596 Eigenvalues --- 0.15827 0.16000 0.16000 0.16002 0.21561 Eigenvalues --- 0.22000 0.25455 0.30609 0.30639 0.31753 Eigenvalues --- 0.32831 0.34922 0.35001 0.35087 0.36188 Eigenvalues --- 0.48542 0.62635 RFO step: Lambda=-1.21957475D-04 EMin= 8.77315140D-03 Quartic linear search produced a step of 0.13307. Iteration 1 RMS(Cart)= 0.00358188 RMS(Int)= 0.00001081 Iteration 2 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09344 -0.00121 -0.00261 -0.00348 -0.00609 2.08735 R2 2.09330 -0.00118 -0.00261 -0.00336 -0.00597 2.08732 R3 2.85848 0.00184 0.00086 0.00587 0.00673 2.86521 R4 2.85845 0.00184 0.00086 0.00589 0.00675 2.86520 R5 2.03239 -0.00155 -0.00305 -0.00401 -0.00706 2.02533 R6 2.55416 0.00253 -0.00195 0.00613 0.00418 2.55834 R7 2.03564 -0.00124 -0.00298 -0.00307 -0.00604 2.02959 R8 2.78135 0.00215 0.00001 0.00740 0.00741 2.78877 R9 2.03240 -0.00155 -0.00305 -0.00402 -0.00707 2.02533 R10 2.55419 0.00251 -0.00194 0.00610 0.00416 2.55834 R11 2.03564 -0.00124 -0.00298 -0.00307 -0.00605 2.02959 A1 1.88027 -0.00061 -0.00259 -0.00791 -0.01050 1.86977 A2 1.94840 0.00019 0.00089 0.00218 0.00306 1.95146 A3 1.94841 0.00019 0.00088 0.00218 0.00306 1.95147 A4 1.94848 0.00020 0.00082 0.00232 0.00314 1.95162 A5 1.94847 0.00020 0.00082 0.00234 0.00316 1.95163 A6 1.79055 -0.00011 -0.00061 -0.00042 -0.00103 1.78952 A7 2.12846 -0.00067 -0.00010 -0.00409 -0.00420 2.12427 A8 1.91120 0.00029 -0.00001 0.00083 0.00083 1.91202 A9 2.24353 0.00038 0.00011 0.00326 0.00337 2.24690 A10 2.23258 0.00045 -0.00017 0.00264 0.00248 2.23506 A11 1.90592 -0.00024 0.00031 -0.00062 -0.00031 1.90561 A12 2.14468 -0.00021 -0.00014 -0.00202 -0.00216 2.14252 A13 2.12849 -0.00067 -0.00011 -0.00410 -0.00421 2.12428 A14 1.91120 0.00029 -0.00002 0.00083 0.00082 1.91202 A15 2.24350 0.00038 0.00012 0.00327 0.00339 2.24689 A16 1.90591 -0.00024 0.00032 -0.00062 -0.00030 1.90561 A17 2.14474 -0.00022 -0.00016 -0.00205 -0.00221 2.14253 A18 2.23253 0.00045 -0.00016 0.00267 0.00251 2.23505 D1 -1.05305 0.00025 0.00107 0.00353 0.00460 -1.04845 D2 2.08822 0.00026 0.00099 0.00428 0.00527 2.09349 D3 1.05274 -0.00026 -0.00105 -0.00348 -0.00454 1.04820 D4 -2.08918 -0.00025 -0.00113 -0.00273 -0.00387 -2.09305 D5 3.14149 0.00000 -0.00004 0.00015 0.00011 -3.14158 D6 -0.00043 0.00001 -0.00012 0.00090 0.00078 0.00035 D7 1.05305 -0.00025 -0.00107 -0.00353 -0.00460 1.04845 D8 -2.08820 -0.00026 -0.00099 -0.00431 -0.00530 -2.09350 D9 -1.05273 0.00026 0.00106 0.00347 0.00453 -1.04821 D10 2.08920 0.00025 0.00113 0.00269 0.00383 2.09303 D11 -3.14149 0.00000 0.00005 -0.00015 -0.00011 3.14158 D12 0.00044 -0.00001 0.00012 -0.00094 -0.00081 -0.00037 D13 -3.14136 -0.00001 0.00006 -0.00053 -0.00047 3.14136 D14 0.00028 -0.00001 0.00008 -0.00057 -0.00049 -0.00022 D15 -0.00012 0.00000 -0.00003 0.00029 0.00026 0.00015 D16 3.14152 0.00000 -0.00001 0.00024 0.00023 -3.14144 D17 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00003 D18 3.14152 0.00000 -0.00002 0.00008 0.00006 3.14158 D19 -3.14154 0.00000 0.00002 -0.00009 -0.00007 3.14158 D20 -0.00003 0.00000 0.00000 0.00004 0.00003 0.00000 D21 -0.00030 0.00001 -0.00009 0.00065 0.00056 0.00026 D22 3.14138 0.00001 -0.00006 0.00051 0.00045 -3.14135 D23 -3.14152 0.00000 0.00000 -0.00020 -0.00020 3.14146 D24 0.00016 0.00000 0.00003 -0.00034 -0.00031 -0.00015 Item Value Threshold Converged? Maximum Force 0.002525 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.014282 0.001800 NO RMS Displacement 0.003580 0.001200 NO Predicted change in Energy=-7.224959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165610 -0.030489 0.000012 2 1 0 0.938842 -0.013716 0.000026 3 1 0 -0.506939 1.020015 -0.000018 4 6 0 -0.717264 -0.802315 -1.182712 5 1 0 -0.508642 -0.510503 -2.192656 6 6 0 -1.461178 -1.842273 -0.737854 7 1 0 -1.986651 -2.576902 -1.318979 8 6 0 -0.717302 -0.802270 1.182744 9 1 0 -0.508721 -0.510431 2.192691 10 6 0 -1.461218 -1.842232 0.737897 11 1 0 -1.986717 -2.576823 1.319040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104580 0.000000 3 H 1.104565 1.777325 0.000000 4 C 1.516204 2.182532 2.182633 0.000000 5 H 2.270656 2.673923 2.673977 1.071758 0.000000 6 C 2.346381 3.106152 3.106068 1.353816 2.190293 7 H 3.397080 4.107093 4.106947 2.186109 2.686601 8 C 1.516201 2.182534 2.182635 2.365456 3.394406 9 H 2.270663 2.673939 2.673993 3.394412 4.385347 10 C 2.346377 3.106158 3.106062 2.307300 3.356940 11 H 3.397070 4.107093 4.106933 3.319511 4.334328 6 7 8 9 10 6 C 0.000000 7 H 1.074015 0.000000 8 C 2.307305 3.319516 0.000000 9 H 3.356944 4.334329 1.071760 0.000000 10 C 1.475751 2.246455 1.353817 2.190290 0.000000 11 H 2.246458 2.638020 2.186099 2.686581 1.074012 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228929 0.000042 0.000109 2 1 0 1.885038 0.000073 -0.888495 3 1 0 1.884854 0.000066 0.888830 4 6 0 0.280190 1.182737 -0.000118 5 1 0 0.638876 2.192693 -0.000034 6 6 0 -0.998436 0.737842 0.000019 7 1 0 -1.901672 1.318940 0.000117 8 6 0 0.280275 -1.182718 -0.000128 9 1 0 0.639020 -2.192655 -0.000052 10 6 0 -0.998383 -0.737909 0.000034 11 1 0 -1.901567 -1.319080 0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3157387 8.2270669 4.2462040 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 96.5270454452 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= 26 RedAO= F EigKep= 0.00D+00 NBF= 26 NBsUse= 26 1.00D-04 EigRej= 0.00D+00 NBFU= 26 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Cyclopentadiene PM6 for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000017 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=889676. 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) = 0.513590648844E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0033 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 -0.000718197 -0.001088153 -0.000000989 2 1 0.000204724 0.000051531 0.000000205 3 1 -0.000027450 0.000201658 0.000000415 4 6 -0.000486084 -0.000608206 0.001148743 5 1 0.000156975 0.000204401 -0.000087599 6 6 0.000713036 0.000988852 0.000239736 7 1 -0.000113880 -0.000166568 0.000062350 8 6 -0.000489012 -0.000608065 -0.001148308 9 1 0.000157183 0.000204941 0.000086353 10 6 0.000718126 0.000987861 -0.000238695 11 1 -0.000115422 -0.000168250 -0.000062212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148743 RMS 0.000521356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070931 RMS 0.000298289 Search for a local minimum. Step number 3 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.85D-05 DEPred=-7.22D-05 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 5.0454D-01 8.6395D-02 Trust test= 8.10D-01 RLast= 2.88D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00877 0.01303 0.01554 0.01766 0.01871 Eigenvalues --- 0.02188 0.05381 0.06529 0.08453 0.09605 Eigenvalues --- 0.14659 0.16000 0.16000 0.16001 0.21659 Eigenvalues --- 0.22000 0.29041 0.30641 0.30933 0.31753 Eigenvalues --- 0.32891 0.34922 0.35003 0.35087 0.36768 Eigenvalues --- 0.48556 0.67889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.66488731D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84518 0.15482 Iteration 1 RMS(Cart)= 0.00092029 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08735 0.00021 0.00094 -0.00038 0.00056 2.08792 R2 2.08732 0.00020 0.00092 -0.00037 0.00055 2.08788 R3 2.86521 -0.00088 -0.00104 -0.00114 -0.00218 2.86303 R4 2.86520 -0.00088 -0.00105 -0.00114 -0.00218 2.86302 R5 2.02533 0.00017 0.00109 -0.00067 0.00042 2.02575 R6 2.55834 -0.00107 -0.00065 -0.00075 -0.00140 2.55695 R7 2.02959 0.00014 0.00094 -0.00056 0.00038 2.02997 R8 2.78877 -0.00064 -0.00115 -0.00014 -0.00129 2.78747 R9 2.02533 0.00017 0.00109 -0.00067 0.00042 2.02575 R10 2.55834 -0.00107 -0.00064 -0.00076 -0.00140 2.55695 R11 2.02959 0.00014 0.00094 -0.00055 0.00038 2.02997 A1 1.86977 -0.00003 0.00162 -0.00220 -0.00058 1.86919 A2 1.95146 0.00001 -0.00047 0.00066 0.00018 1.95164 A3 1.95147 0.00001 -0.00047 0.00065 0.00018 1.95165 A4 1.95162 0.00000 -0.00049 0.00050 0.00002 1.95163 A5 1.95163 0.00000 -0.00049 0.00050 0.00001 1.95164 A6 1.78952 0.00001 0.00016 0.00008 0.00024 1.78976 A7 2.12427 -0.00022 0.00065 -0.00197 -0.00132 2.12295 A8 1.91202 0.00000 -0.00013 0.00016 0.00004 1.91206 A9 2.24690 0.00022 -0.00052 0.00180 0.00128 2.24818 A10 2.23506 0.00017 -0.00038 0.00144 0.00105 2.23611 A11 1.90561 0.00000 0.00005 -0.00020 -0.00016 1.90545 A12 2.14252 -0.00016 0.00034 -0.00123 -0.00090 2.14162 A13 2.12428 -0.00022 0.00065 -0.00198 -0.00132 2.12295 A14 1.91202 0.00000 -0.00013 0.00017 0.00004 1.91206 A15 2.24689 0.00022 -0.00053 0.00181 0.00129 2.24817 A16 1.90561 0.00000 0.00005 -0.00021 -0.00016 1.90545 A17 2.14253 -0.00016 0.00034 -0.00124 -0.00090 2.14163 A18 2.23505 0.00017 -0.00039 0.00145 0.00106 2.23611 D1 -1.04845 0.00002 -0.00071 0.00111 0.00040 -1.04805 D2 2.09349 0.00001 -0.00082 0.00069 -0.00012 2.09337 D3 1.04820 -0.00001 0.00070 -0.00091 -0.00021 1.04799 D4 -2.09305 -0.00002 0.00060 -0.00133 -0.00073 -2.09378 D5 -3.14158 0.00000 -0.00002 -0.00002 -0.00004 3.14156 D6 0.00035 -0.00001 -0.00012 -0.00045 -0.00057 -0.00021 D7 1.04845 -0.00002 0.00071 -0.00112 -0.00041 1.04805 D8 -2.09350 -0.00001 0.00082 -0.00067 0.00015 -2.09335 D9 -1.04821 0.00001 -0.00070 0.00091 0.00021 -1.04800 D10 2.09303 0.00002 -0.00059 0.00135 0.00076 2.09379 D11 3.14158 0.00000 0.00002 0.00002 0.00004 -3.14156 D12 -0.00037 0.00001 0.00013 0.00047 0.00059 0.00022 D13 3.14136 0.00001 0.00007 0.00032 0.00039 -3.14143 D14 -0.00022 0.00001 0.00008 0.00028 0.00035 0.00013 D15 0.00015 0.00000 -0.00004 -0.00014 -0.00018 -0.00003 D16 -3.14144 0.00000 -0.00004 -0.00018 -0.00022 3.14153 D17 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00002 D18 3.14158 0.00000 -0.00001 0.00004 0.00003 -3.14157 D19 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D20 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 D21 0.00026 -0.00001 -0.00009 -0.00033 -0.00042 -0.00016 D22 -3.14135 -0.00001 -0.00007 -0.00033 -0.00040 3.14143 D23 3.14146 0.00000 0.00003 0.00016 0.00019 -3.14154 D24 -0.00015 0.00000 0.00005 0.00015 0.00020 0.00005 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.002223 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-4.996702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166187 -0.031415 0.000011 2 1 0 0.938561 -0.014547 0.000031 3 1 0 -0.507084 1.019536 -0.000020 4 6 0 -0.717612 -0.802341 -1.181925 5 1 0 -0.508022 -0.509342 -2.191564 6 6 0 -1.460950 -1.841938 -0.737511 7 1 0 -1.986659 -2.577244 -1.317935 8 6 0 -0.717661 -0.802289 1.181957 9 1 0 -0.508115 -0.509254 2.191594 10 6 0 -1.460971 -1.841913 0.737557 11 1 0 -1.986700 -2.577191 1.317996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104877 0.000000 3 H 1.104857 1.777418 0.000000 4 C 1.515048 2.181868 2.181847 0.000000 5 H 2.268979 2.672174 2.672140 1.071982 0.000000 6 C 2.344854 3.104993 3.105123 1.353077 2.190469 7 H 3.395930 4.106259 4.106442 2.186152 2.688087 8 C 1.515046 2.181870 2.181848 2.363882 3.392699 9 H 2.268982 2.672181 2.672148 3.392701 4.383158 10 C 2.344853 3.104990 3.105126 2.306015 3.356129 11 H 3.395928 4.106255 4.106444 3.318175 4.333532 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 C 2.306015 3.318174 0.000000 9 H 3.356128 4.333529 1.071983 0.000000 10 C 1.475067 2.245464 1.353077 2.190465 0.000000 11 H 2.245466 2.635931 2.186148 2.688076 1.074214 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227940 -0.000024 -0.000061 2 1 0 1.884274 -0.000037 -0.888869 3 1 0 1.884508 -0.000034 0.888549 4 6 0 0.280133 1.181936 0.000075 5 1 0 0.640403 2.191565 0.000051 6 6 0 -0.997890 0.737553 -0.000010 7 1 0 -1.901781 1.318000 -0.000088 8 6 0 0.280087 -1.181946 0.000080 9 1 0 0.640310 -2.191593 0.000057 10 6 0 -0.997918 -0.737514 -0.000018 11 1 0 -1.901828 -1.317930 -0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3231415 8.2366964 4.2507113 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 96.5517009954 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= 26 RedAO= F EigKep= 0.00D+00 NBF= 26 NBsUse= 26 1.00D-04 EigRej= 0.00D+00 NBFU= 26 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Cyclopentadiene PM6 for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000010 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=889676. 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) = 0.513537007328E-01 A.U. after 9 cycles NFock= 8 Conv=0.95D-08 -V/T= 1.0033 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 -0.000126993 -0.000152002 -0.000000434 2 1 0.000142725 0.000065120 0.000000246 3 1 0.000015211 0.000167510 0.000000077 4 6 -0.000090980 -0.000161362 0.000057757 5 1 0.000062176 0.000094083 -0.000099571 6 6 0.000082151 0.000116666 -0.000132431 7 1 -0.000068436 -0.000090113 0.000008718 8 6 -0.000089586 -0.000162546 -0.000057161 9 1 0.000062418 0.000094567 0.000099304 10 6 0.000079770 0.000118999 0.000132428 11 1 -0.000068456 -0.000090921 -0.000008934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167510 RMS 0.000097655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154643 RMS 0.000056293 Search for a local minimum. Step number 4 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.36D-06 DEPred=-5.00D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-03 DXNew= 5.0454D-01 1.6577D-02 Trust test= 1.07D+00 RLast= 5.53D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00878 0.01305 0.01561 0.01766 0.01872 Eigenvalues --- 0.02189 0.05383 0.06177 0.08457 0.09607 Eigenvalues --- 0.13110 0.15999 0.16000 0.16000 0.21648 Eigenvalues --- 0.22000 0.27111 0.30640 0.31371 0.31755 Eigenvalues --- 0.32947 0.34922 0.35020 0.35087 0.39949 Eigenvalues --- 0.48551 0.71497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.50771964D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09916 -0.09189 -0.00727 Iteration 1 RMS(Cart)= 0.00036162 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08792 0.00014 0.00001 0.00047 0.00048 2.08840 R2 2.08788 0.00015 0.00001 0.00051 0.00052 2.08840 R3 2.86303 0.00006 -0.00017 0.00019 0.00003 2.86305 R4 2.86302 0.00006 -0.00017 0.00019 0.00003 2.86305 R5 2.02575 0.00013 -0.00001 0.00039 0.00038 2.02613 R6 2.55695 -0.00003 -0.00011 -0.00010 -0.00020 2.55674 R7 2.02997 0.00009 -0.00001 0.00025 0.00025 2.03022 R8 2.78747 0.00012 -0.00007 0.00038 0.00031 2.78778 R9 2.02575 0.00013 -0.00001 0.00039 0.00038 2.02613 R10 2.55695 -0.00003 -0.00011 -0.00009 -0.00020 2.55674 R11 2.02997 0.00009 -0.00001 0.00026 0.00025 2.03022 A1 1.86919 -0.00004 -0.00013 -0.00069 -0.00082 1.86837 A2 1.95164 0.00001 0.00004 0.00011 0.00015 1.95180 A3 1.95165 0.00001 0.00004 0.00011 0.00015 1.95180 A4 1.95163 0.00001 0.00002 0.00020 0.00022 1.95186 A5 1.95164 0.00001 0.00002 0.00020 0.00022 1.95186 A6 1.78976 0.00002 0.00002 0.00013 0.00014 1.78991 A7 2.12295 -0.00007 -0.00016 -0.00041 -0.00057 2.12237 A8 1.91206 -0.00001 0.00001 -0.00011 -0.00010 1.91196 A9 2.24818 0.00008 0.00015 0.00052 0.00067 2.24885 A10 2.23611 0.00007 0.00012 0.00043 0.00055 2.23666 A11 1.90545 0.00000 -0.00002 0.00004 0.00003 1.90548 A12 2.14162 -0.00007 -0.00010 -0.00047 -0.00058 2.14105 A13 2.12295 -0.00007 -0.00016 -0.00042 -0.00058 2.12237 A14 1.91206 -0.00001 0.00001 -0.00011 -0.00010 1.91196 A15 2.24817 0.00008 0.00015 0.00052 0.00068 2.24885 A16 1.90545 0.00000 -0.00002 0.00004 0.00003 1.90548 A17 2.14163 -0.00007 -0.00011 -0.00047 -0.00058 2.14105 A18 2.23611 0.00007 0.00012 0.00043 0.00055 2.23666 D1 -1.04805 0.00002 0.00007 0.00030 0.00037 -1.04768 D2 2.09337 0.00002 0.00003 0.00068 0.00071 2.09407 D3 1.04799 -0.00003 -0.00005 -0.00037 -0.00042 1.04757 D4 -2.09378 -0.00002 -0.00010 0.00002 -0.00009 -2.09386 D5 3.14156 0.00000 0.00000 0.00004 0.00003 3.14159 D6 -0.00021 0.00001 -0.00005 0.00042 0.00037 0.00016 D7 1.04805 -0.00002 -0.00007 -0.00029 -0.00037 1.04768 D8 -2.09335 -0.00003 -0.00002 -0.00070 -0.00073 -2.09408 D9 -1.04800 0.00003 0.00005 0.00038 0.00043 -1.04757 D10 2.09379 0.00002 0.00010 -0.00004 0.00007 2.09385 D11 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D12 0.00022 -0.00001 0.00005 -0.00044 -0.00039 -0.00017 D13 -3.14143 -0.00001 0.00004 -0.00031 -0.00028 3.14148 D14 0.00013 0.00000 0.00003 -0.00026 -0.00023 -0.00009 D15 -0.00003 0.00000 -0.00002 0.00011 0.00009 0.00006 D16 3.14153 0.00000 -0.00002 0.00016 0.00014 -3.14151 D17 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D18 -3.14157 0.00000 0.00000 -0.00004 -0.00003 3.14158 D19 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D21 -0.00016 0.00000 -0.00004 0.00031 0.00027 0.00012 D22 3.14143 0.00001 -0.00004 0.00031 0.00028 -3.14147 D23 -3.14154 0.00000 0.00002 -0.00014 -0.00012 3.14153 D24 0.00005 0.00000 0.00002 -0.00013 -0.00012 -0.00007 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-4.073679D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1049 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1049 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.515 -DE/DX = 0.0001 ! ! R4 R(1,8) 1.515 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.072 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.3531 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0001 ! ! R8 R(6,10) 1.4751 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.072 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.3531 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0742 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 107.0967 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.8209 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.8211 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.8204 -DE/DX = 0.0 ! ! A5 A(3,1,8) 111.8205 -DE/DX = 0.0 ! ! A6 A(4,1,8) 102.5459 -DE/DX = 0.0 ! ! A7 A(1,4,5) 121.636 -DE/DX = -0.0001 ! ! A8 A(1,4,6) 109.5528 -DE/DX = 0.0 ! ! A9 A(5,4,6) 128.8112 -DE/DX = 0.0001 ! ! A10 A(4,6,7) 128.1197 -DE/DX = 0.0001 ! ! A11 A(4,6,10) 109.1742 -DE/DX = 0.0 ! ! A12 A(7,6,10) 122.706 -DE/DX = -0.0001 ! ! A13 A(1,8,9) 121.6363 -DE/DX = -0.0001 ! ! A14 A(1,8,10) 109.5528 -DE/DX = 0.0 ! ! A15 A(9,8,10) 128.8108 -DE/DX = 0.0001 ! ! A16 A(6,10,8) 109.1742 -DE/DX = 0.0 ! ! A17 A(6,10,11) 122.7064 -DE/DX = -0.0001 ! ! A18 A(8,10,11) 128.1194 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) -60.0487 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 119.941 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 60.0456 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -119.9646 -DE/DX = 0.0 ! ! D5 D(8,1,4,5) 179.998 -DE/DX = 0.0 ! ! D6 D(8,1,4,6) -0.0122 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) 60.0486 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -119.9403 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -60.046 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) 119.9651 -DE/DX = 0.0 ! ! D11 D(4,1,8,9) -179.9983 -DE/DX = 0.0 ! ! D12 D(4,1,8,10) 0.0128 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 180.0092 -DE/DX = 0.0 ! ! D14 D(1,4,6,10) 0.0076 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.002 -DE/DX = 0.0 ! ! D16 D(5,4,6,10) -180.0036 -DE/DX = 0.0 ! ! D17 D(4,6,10,8) 0.0009 -DE/DX = 0.0 ! ! D18 D(4,6,10,11) 180.001 -DE/DX = 0.0 ! ! D19 D(7,6,10,8) -180.0007 -DE/DX = 0.0 ! ! D20 D(7,6,10,11) -0.0005 -DE/DX = 0.0 ! ! D21 D(1,8,10,6) -0.009 -DE/DX = 0.0 ! ! D22 D(1,8,10,11) -180.0091 -DE/DX = 0.0 ! ! D23 D(9,8,10,6) 180.0031 -DE/DX = 0.0 ! ! D24 D(9,8,10,11) 0.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166187 -0.031415 0.000011 2 1 0 0.938561 -0.014547 0.000031 3 1 0 -0.507084 1.019536 -0.000020 4 6 0 -0.717612 -0.802341 -1.181925 5 1 0 -0.508022 -0.509342 -2.191564 6 6 0 -1.460950 -1.841938 -0.737511 7 1 0 -1.986659 -2.577244 -1.317935 8 6 0 -0.717661 -0.802289 1.181957 9 1 0 -0.508115 -0.509254 2.191594 10 6 0 -1.460971 -1.841913 0.737557 11 1 0 -1.986700 -2.577191 1.317996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104877 0.000000 3 H 1.104857 1.777418 0.000000 4 C 1.515048 2.181868 2.181847 0.000000 5 H 2.268979 2.672174 2.672140 1.071982 0.000000 6 C 2.344854 3.104993 3.105123 1.353077 2.190469 7 H 3.395930 4.106259 4.106442 2.186152 2.688087 8 C 1.515046 2.181870 2.181848 2.363882 3.392699 9 H 2.268982 2.672181 2.672148 3.392701 4.383158 10 C 2.344853 3.104990 3.105126 2.306015 3.356129 11 H 3.395928 4.106255 4.106444 3.318175 4.333532 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 C 2.306015 3.318174 0.000000 9 H 3.356128 4.333529 1.071983 0.000000 10 C 1.475067 2.245464 1.353077 2.190465 0.000000 11 H 2.245466 2.635931 2.186148 2.688076 1.074214 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227940 -0.000024 -0.000061 2 1 0 1.884274 -0.000037 -0.888869 3 1 0 1.884508 -0.000034 0.888549 4 6 0 0.280133 1.181936 0.000075 5 1 0 0.640403 2.191565 0.000051 6 6 0 -0.997890 0.737553 -0.000010 7 1 0 -1.901781 1.318000 -0.000088 8 6 0 0.280087 -1.181946 0.000080 9 1 0 0.640310 -2.191593 0.000057 10 6 0 -0.997918 -0.737514 -0.000018 11 1 0 -1.901828 -1.317930 -0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3231415 8.2366964 4.2507113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10157 -0.89913 -0.89897 -0.70819 -0.68288 Alpha occ. eigenvalues -- -0.63162 -0.54655 -0.49601 -0.47890 -0.45845 Alpha occ. eigenvalues -- -0.45419 -0.40065 -0.33802 Alpha virt. eigenvalues -- 0.01980 0.07239 0.13838 0.15772 0.17177 Alpha virt. eigenvalues -- 0.20501 0.21312 0.21666 0.22251 0.22612 Alpha virt. eigenvalues -- 0.23358 0.23683 0.23928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10157 -0.89913 -0.89897 -0.70819 -0.68288 1 1 C 1S 0.39671 0.00061 0.53292 -0.29414 0.00000 2 1PX -0.14590 0.00010 0.08552 -0.21845 0.00001 3 1PY 0.00000 0.21497 -0.00025 0.00001 0.33240 4 1PZ 0.00001 0.00000 0.00000 0.00003 0.00000 5 2 H 1S 0.13868 0.00031 0.26769 -0.21342 0.00000 6 3 H 1S 0.13868 0.00031 0.26770 -0.21342 0.00000 7 4 C 1S 0.39638 0.47085 0.07901 0.32027 0.23295 8 1PX -0.05832 -0.10454 0.26397 -0.06728 0.31227 9 1PY -0.15671 0.05678 -0.04690 0.20381 0.07993 10 1PZ -0.00002 -0.00002 -0.00001 0.00001 0.00000 11 5 H 1S 0.11157 0.23120 0.05979 0.25798 0.22817 12 6 C 1S 0.39089 0.32721 -0.38792 -0.16029 -0.31922 13 1PX 0.15003 0.12361 0.08116 0.27665 0.13185 14 1PY -0.08651 0.20218 0.08166 0.21916 -0.18479 15 1PZ 0.00000 0.00001 0.00000 0.00003 0.00001 16 7 H 1S 0.10546 0.15527 -0.19363 -0.14794 -0.28476 17 8 C 1S 0.39638 -0.47067 0.08009 0.32027 -0.23295 18 1PX -0.05831 0.10515 0.26373 -0.06729 -0.31227 19 1PY 0.15671 0.05688 0.04676 -0.20380 0.07994 20 1PZ -0.00002 0.00002 -0.00001 0.00001 0.00000 21 9 H 1S 0.11157 -0.23107 0.06032 0.25797 -0.22817 22 10 C 1S 0.39089 -0.32810 -0.38717 -0.16029 0.31922 23 1PX 0.15004 -0.12341 0.08144 0.27664 -0.13187 24 1PY 0.08651 0.20200 -0.08212 -0.21917 -0.18479 25 1PZ 0.00001 -0.00001 0.00000 0.00003 -0.00001 26 11 H 1S 0.10546 -0.15572 -0.19328 -0.14793 0.28476 6 7 8 9 10 O O O O O Eigenvalues -- -0.63162 -0.54655 -0.49601 -0.47890 -0.45845 1 1 C 1S -0.04387 -0.00001 0.00000 0.02500 -0.00001 2 1PX -0.30645 0.00005 0.00001 0.41441 0.00003 3 1PY 0.00001 0.00000 0.03716 -0.00001 0.58407 4 1PZ 0.00002 0.67753 0.00000 0.00000 0.00000 5 2 H 1S -0.14652 -0.38069 0.00000 0.20263 0.00001 6 3 H 1S -0.14654 0.38064 0.00000 0.20270 0.00001 7 4 C 1S -0.06798 0.00002 0.08482 -0.07128 0.01077 8 1PX -0.07950 0.00004 -0.27658 -0.39564 0.25348 9 1PY -0.35118 -0.00002 -0.31158 -0.03379 -0.38971 10 1PZ 0.00000 0.28680 -0.00001 0.00004 -0.00005 11 5 H 1S -0.26810 0.00001 -0.24552 -0.17785 -0.22331 12 6 C 1S -0.07809 0.00001 0.01060 0.02488 0.07830 13 1PX 0.29553 -0.00004 0.42005 0.25059 -0.16816 14 1PY -0.22780 -0.00004 -0.04973 0.33886 0.00588 15 1PZ 0.00003 0.20812 0.00003 0.00007 -0.00004 16 7 H 1S -0.28131 0.00001 -0.28150 -0.01056 0.16986 17 8 C 1S -0.06799 0.00002 -0.08482 -0.07128 -0.01078 18 1PX -0.07949 0.00004 0.27655 -0.39565 -0.25350 19 1PY 0.35118 0.00002 -0.31159 0.03381 -0.38973 20 1PZ 0.00000 0.28680 0.00001 0.00003 0.00005 21 9 H 1S -0.26811 0.00001 0.24551 -0.17786 0.22333 22 10 C 1S -0.07808 0.00001 -0.01060 0.02488 -0.07829 23 1PX 0.29553 -0.00004 -0.42004 0.25059 0.16818 24 1PY 0.22778 0.00004 -0.04972 -0.33887 0.00593 25 1PZ 0.00003 0.20812 -0.00004 0.00007 0.00004 26 11 H 1S -0.28131 0.00001 0.28150 -0.01057 -0.16989 11 12 13 14 15 O O O V V Eigenvalues -- -0.45419 -0.40065 -0.33802 0.01980 0.07239 1 1 C 1S 0.11600 0.00002 0.00000 -0.00002 0.00000 2 1PX -0.43318 -0.00008 0.00000 0.00001 0.00000 3 1PY 0.00004 0.00000 0.00003 0.00000 0.00007 4 1PZ 0.00007 -0.33335 0.00000 -0.04934 0.00000 5 2 H 1S -0.13978 0.23527 0.00000 0.15205 0.00000 6 3 H 1S -0.13976 -0.23527 0.00000 -0.15201 0.00000 7 4 C 1S 0.02767 0.00002 0.00003 0.00002 -0.00004 8 1PX 0.06367 0.00002 0.00002 0.00000 -0.00003 9 1PY -0.25192 -0.00002 -0.00004 -0.00002 0.00004 10 1PZ -0.00002 0.31559 0.56778 0.55610 -0.42146 11 5 H 1S -0.16402 0.00000 -0.00002 -0.00001 0.00001 12 6 C 1S -0.07539 -0.00001 0.00001 -0.00001 0.00000 13 1PX -0.15188 -0.00007 -0.00005 0.00003 -0.00004 14 1PY 0.43883 0.00001 -0.00001 0.00000 0.00001 15 1PZ -0.00004 0.53804 0.42145 -0.40794 0.56778 16 7 H 1S 0.25186 0.00002 0.00002 0.00001 -0.00001 17 8 C 1S 0.02767 0.00002 -0.00003 0.00003 0.00004 18 1PX 0.06365 0.00002 -0.00001 -0.00001 0.00003 19 1PY 0.25188 0.00002 -0.00005 0.00002 0.00004 20 1PZ -0.00003 0.31559 -0.56778 0.55610 0.42145 21 9 H 1S -0.16399 0.00000 0.00002 -0.00001 -0.00001 22 10 C 1S -0.07540 -0.00001 0.00000 0.00000 0.00000 23 1PX -0.15187 -0.00008 0.00005 0.00003 0.00004 24 1PY -0.43882 -0.00001 0.00000 0.00000 0.00001 25 1PZ -0.00005 0.53804 -0.42146 -0.40795 -0.56778 26 11 H 1S 0.25184 0.00002 -0.00002 0.00001 0.00001 16 17 18 19 20 V V V V V Eigenvalues -- 0.13838 0.15772 0.17177 0.20501 0.21312 1 1 C 1S 0.00000 -0.28297 0.00000 -0.00011 -0.28238 2 1PX 0.00001 0.54531 0.00000 0.00001 0.13507 3 1PY 0.63873 0.00000 -0.27488 0.00000 0.00000 4 1PZ 0.00000 -0.00007 0.00000 0.65375 -0.00004 5 2 H 1S 0.00000 -0.14225 0.00000 0.52606 0.12439 6 3 H 1S 0.00000 -0.14228 0.00000 -0.52585 0.12445 7 4 C 1S -0.20020 0.13119 0.05422 0.00000 0.43794 8 1PX -0.23133 0.40034 0.28351 0.00002 -0.13923 9 1PY 0.32223 -0.20289 -0.03237 0.00001 -0.07923 10 1PZ 0.00006 -0.00002 -0.00002 -0.09434 -0.00003 11 5 H 1S -0.10468 -0.08165 -0.14050 -0.00002 -0.23745 12 6 C 1S -0.10008 0.05975 -0.20163 0.00001 -0.16626 13 1PX 0.00972 0.19998 0.17062 0.00000 -0.34138 14 1PY 0.26280 0.04614 0.53613 0.00001 -0.08797 15 1PZ -0.00004 0.00002 0.00003 0.02787 -0.00002 16 7 H 1S -0.09194 0.14155 0.03029 0.00000 -0.09889 17 8 C 1S 0.20020 0.13119 -0.05422 0.00000 0.43793 18 1PX 0.23134 0.40035 -0.28351 0.00002 -0.13921 19 1PY 0.32222 0.20288 -0.03236 -0.00001 0.07924 20 1PZ -0.00007 -0.00002 0.00001 -0.09434 -0.00004 21 9 H 1S 0.10468 -0.08165 0.14050 -0.00001 -0.23744 22 10 C 1S 0.10008 0.05975 0.20163 0.00001 -0.16623 23 1PX -0.00972 0.19998 -0.17060 0.00001 -0.34138 24 1PY 0.26281 -0.04615 0.53613 0.00000 0.08798 25 1PZ 0.00005 0.00003 -0.00003 0.02787 -0.00002 26 11 H 1S 0.09193 0.14155 -0.03029 -0.00001 -0.09891 21 22 23 24 25 V V V V V Eigenvalues -- 0.21666 0.22251 0.22612 0.23358 0.23683 1 1 C 1S 0.00001 0.43269 0.04765 0.00000 0.32681 2 1PX 0.00000 0.28218 0.25525 0.00000 0.10000 3 1PY -0.03827 -0.00001 0.00000 0.10170 0.00000 4 1PZ 0.00000 0.00006 0.00003 0.00000 0.00006 5 2 H 1S -0.00001 -0.41063 -0.15208 0.00000 -0.23218 6 3 H 1S 0.00000 -0.41079 -0.15218 0.00000 -0.23229 7 4 C 1S 0.32128 0.04896 -0.04958 -0.23558 0.09828 8 1PX -0.24692 -0.01376 -0.23426 -0.15612 -0.14431 9 1PY 0.03275 0.08540 -0.38891 -0.29127 0.19441 10 1PZ -0.00003 0.00000 -0.00001 0.00001 -0.00001 11 5 H 1S -0.20422 -0.09614 0.42846 0.43910 -0.17640 12 6 C 1S -0.42284 0.16992 -0.16987 -0.22540 -0.26453 13 1PX -0.12273 -0.17647 -0.12006 0.15462 0.13805 14 1PY -0.10003 0.11735 -0.06148 0.08262 -0.22599 15 1PZ 0.00000 -0.00002 -0.00001 0.00001 0.00001 16 7 H 1S 0.29737 -0.32402 0.06265 0.23617 0.38493 17 8 C 1S -0.32130 0.04895 -0.04958 0.23558 0.09830 18 1PX 0.24693 -0.01376 -0.23424 0.15611 -0.14433 19 1PY 0.03273 -0.08540 0.38893 -0.29127 -0.19440 20 1PZ 0.00003 0.00000 -0.00002 -0.00001 -0.00001 21 9 H 1S 0.20423 -0.09614 0.42846 -0.43909 -0.17640 22 10 C 1S 0.42284 0.16992 -0.16988 0.22540 -0.26454 23 1PX 0.12275 -0.17647 -0.12006 -0.15462 0.13803 24 1PY -0.10003 -0.11735 0.06148 0.08262 0.22598 25 1PZ 0.00001 -0.00002 -0.00001 0.00000 0.00001 26 11 H 1S -0.29735 -0.32402 0.06265 -0.23618 0.38491 26 V Eigenvalues -- 0.23928 1 1 C 1S 0.00001 2 1PX 0.00000 3 1PY -0.07369 4 1PZ 0.00000 5 2 H 1S -0.00001 6 3 H 1S -0.00001 7 4 C 1S 0.12273 8 1PX -0.17753 9 1PY -0.22500 10 1PZ -0.00001 11 5 H 1S 0.13840 12 6 C 1S -0.06501 13 1PX -0.44098 14 1PY 0.22175 15 1PZ -0.00003 16 7 H 1S -0.36477 17 8 C 1S -0.12273 18 1PX 0.17750 19 1PY -0.22501 20 1PZ 0.00001 21 9 H 1S -0.13840 22 10 C 1S 0.06499 23 1PX 0.44099 24 1PY 0.22175 25 1PZ 0.00004 26 11 H 1S 0.36479 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08780 2 1PX 0.05102 1.05923 3 1PY 0.00000 0.00000 0.99845 4 1PZ -0.00001 0.00002 0.00000 1.14034 5 2 H 1S 0.51147 0.47733 -0.00001 -0.67275 0.83756 6 3 H 1S 0.51146 0.47754 -0.00001 0.67262 0.03652 7 4 C 1S 0.21969 -0.28336 0.37616 0.00004 -0.00087 8 1PX 0.27650 -0.24279 0.43807 0.00005 -0.00106 9 1PY -0.32348 0.35414 -0.40085 -0.00005 0.00411 10 1PZ -0.00002 0.00002 -0.00004 0.17823 -0.06986 11 5 H 1S -0.02265 0.02401 -0.02806 -0.00001 0.00532 12 6 C 1S -0.01802 0.02347 0.02090 0.00000 0.02338 13 1PX -0.00569 0.00740 -0.02447 0.00000 0.02447 14 1PY 0.02845 -0.01621 -0.03276 0.00001 0.00774 15 1PZ 0.00000 0.00000 -0.00001 -0.07670 0.09473 16 7 H 1S 0.04709 -0.05376 0.05505 0.00001 -0.00342 17 8 C 1S 0.21969 -0.28337 -0.37615 0.00005 -0.00087 18 1PX 0.27651 -0.24282 -0.43808 0.00005 -0.00106 19 1PY 0.32346 -0.35414 -0.40082 0.00006 -0.00411 20 1PZ -0.00002 0.00002 0.00004 0.17823 -0.06986 21 9 H 1S -0.02265 0.02401 0.02806 -0.00001 0.00532 22 10 C 1S -0.01802 0.02347 -0.02090 0.00000 0.02338 23 1PX -0.00569 0.00740 0.02446 0.00000 0.02446 24 1PY -0.02845 0.01620 -0.03276 -0.00001 -0.00774 25 1PZ 0.00000 0.00000 0.00001 -0.07670 0.09474 26 11 H 1S 0.04709 -0.05376 -0.05505 0.00001 -0.00342 6 7 8 9 10 6 3 H 1S 0.83757 7 4 C 1S -0.00087 1.11936 8 1PX -0.00105 0.02870 0.98740 9 1PY 0.00410 0.06698 0.02942 1.02960 10 1PZ 0.06985 0.00002 0.00001 -0.00001 1.00845 11 5 H 1S 0.00531 0.59344 0.26307 0.73732 0.00000 12 6 C 1S 0.02339 0.31171 -0.47965 -0.14182 -0.00002 13 1PX 0.02449 0.47013 -0.53759 -0.18542 -0.00009 14 1PY 0.00775 0.18764 -0.27952 0.04460 -0.00002 15 1PZ -0.09471 0.00007 -0.00005 -0.00004 0.93757 16 7 H 1S -0.00342 -0.01861 0.02204 0.01134 0.00000 17 8 C 1S -0.00087 -0.01342 0.01807 0.00800 -0.00001 18 1PX -0.00105 0.01807 -0.00960 0.00387 0.00000 19 1PY -0.00410 -0.00800 -0.00387 0.00474 -0.00001 20 1PZ 0.06985 -0.00001 0.00000 0.00000 -0.28105 21 9 H 1S 0.00531 0.03851 0.02982 -0.04229 0.00000 22 10 C 1S 0.02340 -0.01481 -0.01116 0.02102 0.00000 23 1PX 0.02449 -0.02058 -0.01529 0.00569 0.00001 24 1PY -0.00775 0.00409 0.02496 -0.00497 0.00000 25 1PZ -0.09471 -0.00001 -0.00001 0.00001 -0.01961 26 11 H 1S -0.00342 0.04212 -0.04071 -0.01898 -0.00001 11 12 13 14 15 11 5 H 1S 0.85730 12 6 C 1S -0.01866 1.11317 13 1PX -0.02568 -0.06587 1.03243 14 1PY -0.00785 0.03519 -0.03205 0.99801 15 1PZ -0.00001 -0.00001 -0.00001 0.00000 1.02086 16 7 H 1S 0.00024 0.58958 -0.66002 0.42536 -0.00004 17 8 C 1S 0.03851 -0.01481 -0.02058 -0.00409 -0.00001 18 1PX 0.02982 -0.01116 -0.01529 -0.02496 -0.00001 19 1PY 0.04229 -0.02102 -0.00569 -0.00497 -0.00001 20 1PZ 0.00000 0.00000 0.00001 0.00000 -0.01961 21 9 H 1S -0.00524 0.05010 0.00207 -0.06959 0.00000 22 10 C 1S 0.05010 0.25116 -0.02452 -0.46537 -0.00001 23 1PX 0.00207 -0.02450 0.08299 0.05308 -0.00002 24 1PY 0.06959 0.46537 -0.05311 -0.68803 -0.00001 25 1PZ 0.00000 0.00000 -0.00002 0.00000 0.31036 26 11 H 1S -0.00833 -0.01908 0.00058 0.02917 0.00000 16 17 18 19 20 16 7 H 1S 0.85294 17 8 C 1S 0.04212 1.11936 18 1PX -0.04070 0.02870 0.98740 19 1PY 0.01898 -0.06698 -0.02941 1.02960 20 1PZ -0.00001 0.00003 0.00001 0.00001 1.00845 21 9 H 1S -0.00833 0.59344 0.26304 -0.73734 0.00000 22 10 C 1S -0.01908 0.31171 -0.47964 0.14184 -0.00003 23 1PX 0.00058 0.47012 -0.53757 0.18545 -0.00010 24 1PY -0.02917 -0.18766 0.27954 0.04458 0.00002 25 1PZ 0.00000 0.00008 -0.00006 0.00005 0.93757 26 11 H 1S -0.00052 -0.01861 0.02204 -0.01135 0.00000 21 22 23 24 25 21 9 H 1S 0.85730 22 10 C 1S -0.01866 1.11317 23 1PX -0.02568 -0.06587 1.03243 24 1PY 0.00785 -0.03518 0.03205 0.99801 25 1PZ -0.00001 -0.00001 -0.00001 0.00000 1.02086 26 11 H 1S 0.00024 0.58959 -0.66004 -0.42534 -0.00004 26 26 11 H 1S 0.85294 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08780 2 1PX 0.00000 1.05923 3 1PY 0.00000 0.00000 0.99845 4 1PZ 0.00000 0.00000 0.00000 1.14034 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83756 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.83757 7 4 C 1S 0.00000 1.11936 8 1PX 0.00000 0.00000 0.98740 9 1PY 0.00000 0.00000 0.00000 1.02960 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00845 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85730 12 6 C 1S 0.00000 1.11317 13 1PX 0.00000 0.00000 1.03243 14 1PY 0.00000 0.00000 0.00000 0.99801 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.02086 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85294 17 8 C 1S 0.00000 1.11936 18 1PX 0.00000 0.00000 0.98740 19 1PY 0.00000 0.00000 0.00000 1.02960 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00845 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85730 22 10 C 1S 0.00000 1.11317 23 1PX 0.00000 0.00000 1.03243 24 1PY 0.00000 0.00000 0.00000 0.99801 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.02086 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 26 11 H 1S 0.85294 Gross orbital populations: 1 1 1 C 1S 1.08780 2 1PX 1.05923 3 1PY 0.99845 4 1PZ 1.14034 5 2 H 1S 0.83756 6 3 H 1S 0.83757 7 4 C 1S 1.11936 8 1PX 0.98740 9 1PY 1.02960 10 1PZ 1.00845 11 5 H 1S 0.85730 12 6 C 1S 1.11317 13 1PX 1.03243 14 1PY 0.99801 15 1PZ 1.02086 16 7 H 1S 0.85294 17 8 C 1S 1.11936 18 1PX 0.98740 19 1PY 1.02960 20 1PZ 1.00845 21 9 H 1S 0.85730 22 10 C 1S 1.11317 23 1PX 1.03243 24 1PY 0.99801 25 1PZ 1.02086 26 11 H 1S 0.85294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.285824 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.837558 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.837570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144811 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857300 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164473 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852939 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.144811 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857300 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164474 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852940 Mulliken charges: 1 1 C -0.285824 2 H 0.162442 3 H 0.162430 4 C -0.144811 5 H 0.142700 6 C -0.164473 7 H 0.147061 8 C -0.144811 9 H 0.142700 10 C -0.164474 11 H 0.147060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039048 4 C -0.002111 6 C -0.017413 8 C -0.002111 10 C -0.017414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7221 Y= 0.0000 Z= -0.0004 Tot= 0.7221 N-N= 9.655170099544D+01 E-N=-1.611111627981D+02 KE=-1.569928436676D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.101573 -1.084109 2 O -0.899125 -0.884338 3 O -0.898970 -0.896227 4 O -0.708191 -0.695596 5 O -0.682880 -0.670863 6 O -0.631622 -0.607735 7 O -0.546554 -0.531794 8 O -0.496009 -0.463653 9 O -0.478903 -0.428710 10 O -0.458446 -0.421638 11 O -0.454190 -0.428977 12 O -0.400646 -0.399464 13 O -0.338015 -0.336538 14 V 0.019798 -0.257374 15 V 0.072394 -0.217317 16 V 0.138376 -0.170875 17 V 0.157717 -0.171322 18 V 0.171768 -0.149396 19 V 0.205015 -0.211716 20 V 0.213116 -0.190474 21 V 0.216655 -0.211632 22 V 0.222510 -0.226103 23 V 0.226117 -0.178307 24 V 0.233576 -0.201491 25 V 0.236828 -0.201595 26 V 0.239283 -0.149011 Total kinetic energy from orbitals=-1.569928436676D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C5H6|ESC14|16-Nov-2016|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-0.1661874436,-0.0314153328,0.0000112 687|H,0.9385609006,-0.0145465243,0.0000313852|H,-0.5070840298,1.019536 2758,-0.0000203041|C,-0.7176119215,-0.8023408867,-1.181925307|H,-0.508 022386,-0.5093420541,-2.1915637516|C,-1.4609497,-1.8419379825,-0.73751 07739|H,-1.9866589554,-2.5772440423,-1.3179350073|C,-0.7176609408,-0.8 022893984,1.1819569384|H,-0.5081145526,-0.509254227,2.1915941187|C,-1. 4609705269,-1.841912794,0.737556694|H,-1.9867002039,-2.5771913638,1.31 79957389||Version=EM64W-G09RevD.01|State=1-A|HF=0.0513537|RMSD=9.542e- 009|RMSF=9.765e-005|Dipole=0.1653868,0.2309934,-0.0000014|PG=C01 [X(C5 H6)]||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 12:34:52 2016. 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: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Cyclopentadiene PM6 for MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1661874436,-0.0314153328,0.0000112687 H,0,0.9385609006,-0.0145465243,0.0000313852 H,0,-0.5070840298,1.0195362758,-0.0000203041 C,0,-0.7176119215,-0.8023408867,-1.181925307 H,0,-0.508022386,-0.5093420541,-2.1915637516 C,0,-1.4609497,-1.8419379825,-0.7375107739 H,0,-1.9866589554,-2.5772440423,-1.3179350073 C,0,-0.7176609408,-0.8022893984,1.1819569384 H,0,-0.5081145526,-0.509254227,2.1915941187 C,0,-1.4609705269,-1.841912794,0.737556694 H,0,-1.9867002039,-2.5771913638,1.3179957389 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1049 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1049 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.515 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.515 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.072 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3531 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,10) 1.4751 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.072 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.3531 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.0967 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.8209 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.8211 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.8204 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 111.8205 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 102.5459 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 121.636 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.5528 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 128.8112 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 128.1197 calculate D2E/DX2 analytically ! ! A11 A(4,6,10) 109.1742 calculate D2E/DX2 analytically ! ! A12 A(7,6,10) 122.706 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 121.6363 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 109.5528 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 128.8108 calculate D2E/DX2 analytically ! ! A16 A(6,10,8) 109.1742 calculate D2E/DX2 analytically ! ! A17 A(6,10,11) 122.7064 calculate D2E/DX2 analytically ! ! A18 A(8,10,11) 128.1194 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -60.0487 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 119.941 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 60.0456 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -119.9646 calculate D2E/DX2 analytically ! ! D5 D(8,1,4,5) 179.998 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,6) -0.0122 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) 60.0486 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,10) -119.9403 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) -60.046 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,10) 119.9651 calculate D2E/DX2 analytically ! ! D11 D(4,1,8,9) -179.9983 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,10) 0.0128 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -179.9908 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,10) 0.0076 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.002 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,10) 179.9964 calculate D2E/DX2 analytically ! ! D17 D(4,6,10,8) 0.0009 calculate D2E/DX2 analytically ! ! D18 D(4,6,10,11) -179.999 calculate D2E/DX2 analytically ! ! D19 D(7,6,10,8) 179.9993 calculate D2E/DX2 analytically ! ! D20 D(7,6,10,11) -0.0005 calculate D2E/DX2 analytically ! ! D21 D(1,8,10,6) -0.009 calculate D2E/DX2 analytically ! ! D22 D(1,8,10,11) 179.9909 calculate D2E/DX2 analytically ! ! D23 D(9,8,10,6) -179.9969 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,11) 0.0029 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 -0.166187 -0.031415 0.000011 2 1 0 0.938561 -0.014547 0.000031 3 1 0 -0.507084 1.019536 -0.000020 4 6 0 -0.717612 -0.802341 -1.181925 5 1 0 -0.508022 -0.509342 -2.191564 6 6 0 -1.460950 -1.841938 -0.737511 7 1 0 -1.986659 -2.577244 -1.317935 8 6 0 -0.717661 -0.802289 1.181957 9 1 0 -0.508115 -0.509254 2.191594 10 6 0 -1.460971 -1.841913 0.737557 11 1 0 -1.986700 -2.577191 1.317996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104877 0.000000 3 H 1.104857 1.777418 0.000000 4 C 1.515048 2.181868 2.181847 0.000000 5 H 2.268979 2.672174 2.672140 1.071982 0.000000 6 C 2.344854 3.104993 3.105123 1.353077 2.190469 7 H 3.395930 4.106259 4.106442 2.186152 2.688087 8 C 1.515046 2.181870 2.181848 2.363882 3.392699 9 H 2.268982 2.672181 2.672148 3.392701 4.383158 10 C 2.344853 3.104990 3.105126 2.306015 3.356129 11 H 3.395928 4.106255 4.106444 3.318175 4.333532 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 C 2.306015 3.318174 0.000000 9 H 3.356128 4.333529 1.071983 0.000000 10 C 1.475067 2.245464 1.353077 2.190465 0.000000 11 H 2.245466 2.635931 2.186148 2.688076 1.074214 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227940 -0.000024 -0.000061 2 1 0 1.884274 -0.000037 -0.888869 3 1 0 1.884508 -0.000034 0.888549 4 6 0 0.280133 1.181936 0.000075 5 1 0 0.640403 2.191565 0.000051 6 6 0 -0.997890 0.737553 -0.000010 7 1 0 -1.901781 1.318000 -0.000088 8 6 0 0.280087 -1.181946 0.000080 9 1 0 0.640310 -2.191593 0.000057 10 6 0 -0.997918 -0.737514 -0.000018 11 1 0 -1.901828 -1.317930 -0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3231415 8.2366964 4.2507113 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.320470936510 -0.000046259013 -0.000115766903 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 3.560762240106 -0.000069580784 -1.679719073072 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 H3 Shell 3 S 6 bf 6 - 6 3.561203593356 -0.000063617482 1.679115076144 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.529374535006 2.233535174033 0.000141389282 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 11 - 11 1.210185886182 4.141458223575 0.000096589586 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 12 - 15 -1.885738129477 1.393774104262 -0.000018159266 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 16 - 16 -3.593844477940 2.490659869846 -0.000166103496 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.529287553822 -2.233554881236 0.000151373345 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 1.210011454435 -4.141509750115 0.000108658693 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 C10 Shell 10 SP 6 bf 22 - 25 -1.885792344335 -1.393699437805 -0.000034562430 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 H11 Shell 11 S 6 bf 26 - 26 -3.593934005299 -2.490527346487 -0.000180792028 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 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 96.5517009954 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= 26 RedAO= F EigKep= 0.00D+00 NBF= 26 NBsUse= 26 1.00D-04 EigRej= 0.00D+00 NBFU= 26 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Cyclopentadiene PM6 for MO.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=889676. 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) = 0.513537007324E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 26 NOA= 13 NOB= 13 NVA= 13 NVB= 13 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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=873449. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 36. LinEq1: Iter= 0 NonCon= 36 RMS=3.72D-01 Max=3.11D+00 NDo= 36 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=4.98D-02 Max=2.59D-01 NDo= 36 LinEq1: Iter= 2 NonCon= 36 RMS=7.39D-03 Max=5.91D-02 NDo= 36 LinEq1: Iter= 3 NonCon= 36 RMS=8.75D-04 Max=6.33D-03 NDo= 36 LinEq1: Iter= 4 NonCon= 36 RMS=8.22D-05 Max=4.69D-04 NDo= 36 LinEq1: Iter= 5 NonCon= 36 RMS=9.09D-06 Max=4.04D-05 NDo= 36 LinEq1: Iter= 6 NonCon= 32 RMS=1.00D-06 Max=4.82D-06 NDo= 36 LinEq1: Iter= 7 NonCon= 12 RMS=1.19D-07 Max=6.84D-07 NDo= 36 LinEq1: Iter= 8 NonCon= 2 RMS=1.32D-08 Max=7.75D-08 NDo= 36 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=9.66D-09 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 36.09 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10157 -0.89913 -0.89897 -0.70819 -0.68288 Alpha occ. eigenvalues -- -0.63162 -0.54655 -0.49601 -0.47890 -0.45845 Alpha occ. eigenvalues -- -0.45419 -0.40065 -0.33802 Alpha virt. eigenvalues -- 0.01980 0.07239 0.13838 0.15772 0.17177 Alpha virt. eigenvalues -- 0.20501 0.21312 0.21666 0.22251 0.22612 Alpha virt. eigenvalues -- 0.23358 0.23683 0.23928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10157 -0.89913 -0.89897 -0.70819 -0.68288 1 1 C 1S 0.39671 0.00061 0.53292 -0.29414 0.00000 2 1PX -0.14590 0.00010 0.08552 -0.21845 0.00001 3 1PY 0.00000 0.21497 -0.00025 0.00001 0.33240 4 1PZ 0.00001 0.00000 0.00000 0.00003 0.00000 5 2 H 1S 0.13868 0.00031 0.26769 -0.21342 0.00000 6 3 H 1S 0.13868 0.00031 0.26770 -0.21342 0.00000 7 4 C 1S 0.39638 0.47085 0.07901 0.32027 0.23295 8 1PX -0.05832 -0.10454 0.26397 -0.06728 0.31227 9 1PY -0.15671 0.05678 -0.04690 0.20381 0.07993 10 1PZ -0.00002 -0.00002 -0.00001 0.00001 0.00000 11 5 H 1S 0.11157 0.23120 0.05979 0.25798 0.22817 12 6 C 1S 0.39089 0.32721 -0.38792 -0.16029 -0.31922 13 1PX 0.15003 0.12361 0.08116 0.27665 0.13185 14 1PY -0.08651 0.20218 0.08166 0.21916 -0.18479 15 1PZ 0.00000 0.00001 0.00000 0.00003 0.00001 16 7 H 1S 0.10546 0.15527 -0.19363 -0.14794 -0.28476 17 8 C 1S 0.39638 -0.47067 0.08009 0.32027 -0.23295 18 1PX -0.05831 0.10515 0.26373 -0.06729 -0.31227 19 1PY 0.15671 0.05688 0.04676 -0.20380 0.07994 20 1PZ -0.00002 0.00002 -0.00001 0.00001 0.00000 21 9 H 1S 0.11157 -0.23107 0.06032 0.25797 -0.22817 22 10 C 1S 0.39089 -0.32810 -0.38717 -0.16029 0.31922 23 1PX 0.15004 -0.12341 0.08144 0.27664 -0.13187 24 1PY 0.08651 0.20200 -0.08212 -0.21917 -0.18479 25 1PZ 0.00001 -0.00001 0.00000 0.00003 -0.00001 26 11 H 1S 0.10546 -0.15572 -0.19328 -0.14793 0.28476 6 7 8 9 10 O O O O O Eigenvalues -- -0.63162 -0.54655 -0.49601 -0.47890 -0.45845 1 1 C 1S -0.04387 -0.00001 0.00000 0.02500 -0.00001 2 1PX -0.30645 0.00005 0.00001 0.41441 0.00003 3 1PY 0.00001 0.00000 0.03716 -0.00001 0.58407 4 1PZ 0.00002 0.67753 0.00000 0.00000 0.00000 5 2 H 1S -0.14652 -0.38069 0.00000 0.20263 0.00001 6 3 H 1S -0.14654 0.38064 0.00000 0.20270 0.00001 7 4 C 1S -0.06798 0.00002 0.08482 -0.07128 0.01077 8 1PX -0.07950 0.00004 -0.27658 -0.39564 0.25348 9 1PY -0.35118 -0.00002 -0.31158 -0.03379 -0.38971 10 1PZ 0.00000 0.28680 -0.00001 0.00004 -0.00005 11 5 H 1S -0.26810 0.00001 -0.24552 -0.17785 -0.22331 12 6 C 1S -0.07809 0.00001 0.01060 0.02488 0.07830 13 1PX 0.29553 -0.00004 0.42005 0.25059 -0.16816 14 1PY -0.22780 -0.00004 -0.04973 0.33886 0.00588 15 1PZ 0.00003 0.20812 0.00003 0.00007 -0.00004 16 7 H 1S -0.28131 0.00001 -0.28150 -0.01056 0.16986 17 8 C 1S -0.06799 0.00002 -0.08482 -0.07128 -0.01078 18 1PX -0.07949 0.00004 0.27655 -0.39565 -0.25350 19 1PY 0.35118 0.00002 -0.31159 0.03381 -0.38973 20 1PZ 0.00000 0.28680 0.00001 0.00003 0.00005 21 9 H 1S -0.26811 0.00001 0.24551 -0.17786 0.22333 22 10 C 1S -0.07808 0.00001 -0.01060 0.02488 -0.07829 23 1PX 0.29553 -0.00004 -0.42004 0.25059 0.16818 24 1PY 0.22778 0.00004 -0.04972 -0.33887 0.00593 25 1PZ 0.00003 0.20812 -0.00004 0.00007 0.00004 26 11 H 1S -0.28131 0.00001 0.28150 -0.01057 -0.16989 11 12 13 14 15 O O O V V Eigenvalues -- -0.45419 -0.40065 -0.33802 0.01980 0.07239 1 1 C 1S 0.11600 0.00002 0.00000 -0.00002 0.00000 2 1PX -0.43318 -0.00008 0.00000 0.00001 0.00000 3 1PY 0.00004 0.00000 0.00003 0.00000 0.00007 4 1PZ 0.00007 -0.33335 0.00000 -0.04934 0.00000 5 2 H 1S -0.13978 0.23527 0.00000 0.15205 0.00000 6 3 H 1S -0.13976 -0.23527 0.00000 -0.15201 0.00000 7 4 C 1S 0.02767 0.00002 0.00003 0.00002 -0.00004 8 1PX 0.06367 0.00002 0.00002 0.00000 -0.00003 9 1PY -0.25192 -0.00002 -0.00004 -0.00002 0.00004 10 1PZ -0.00002 0.31559 0.56778 0.55610 -0.42146 11 5 H 1S -0.16402 0.00000 -0.00002 -0.00001 0.00001 12 6 C 1S -0.07539 -0.00001 0.00001 -0.00001 0.00000 13 1PX -0.15188 -0.00007 -0.00005 0.00003 -0.00004 14 1PY 0.43883 0.00001 -0.00001 0.00000 0.00001 15 1PZ -0.00004 0.53804 0.42145 -0.40794 0.56778 16 7 H 1S 0.25186 0.00002 0.00002 0.00001 -0.00001 17 8 C 1S 0.02767 0.00002 -0.00003 0.00003 0.00004 18 1PX 0.06365 0.00002 -0.00001 -0.00001 0.00003 19 1PY 0.25188 0.00002 -0.00005 0.00002 0.00004 20 1PZ -0.00003 0.31559 -0.56778 0.55610 0.42145 21 9 H 1S -0.16399 0.00000 0.00002 -0.00001 -0.00001 22 10 C 1S -0.07540 -0.00001 0.00000 0.00000 0.00000 23 1PX -0.15187 -0.00008 0.00005 0.00003 0.00004 24 1PY -0.43882 -0.00001 0.00000 0.00000 0.00001 25 1PZ -0.00005 0.53804 -0.42146 -0.40795 -0.56778 26 11 H 1S 0.25184 0.00002 -0.00002 0.00001 0.00001 16 17 18 19 20 V V V V V Eigenvalues -- 0.13838 0.15772 0.17177 0.20501 0.21312 1 1 C 1S 0.00000 -0.28297 0.00000 -0.00011 -0.28238 2 1PX 0.00001 0.54531 0.00000 0.00001 0.13507 3 1PY 0.63873 0.00000 -0.27488 0.00000 0.00000 4 1PZ 0.00000 -0.00007 0.00000 0.65375 -0.00004 5 2 H 1S 0.00000 -0.14225 0.00000 0.52606 0.12439 6 3 H 1S 0.00000 -0.14228 0.00000 -0.52585 0.12445 7 4 C 1S -0.20020 0.13119 0.05422 0.00000 0.43794 8 1PX -0.23133 0.40034 0.28351 0.00002 -0.13923 9 1PY 0.32223 -0.20289 -0.03237 0.00001 -0.07923 10 1PZ 0.00006 -0.00002 -0.00002 -0.09434 -0.00003 11 5 H 1S -0.10468 -0.08165 -0.14050 -0.00002 -0.23745 12 6 C 1S -0.10008 0.05975 -0.20163 0.00001 -0.16626 13 1PX 0.00972 0.19998 0.17062 0.00000 -0.34138 14 1PY 0.26280 0.04614 0.53613 0.00001 -0.08797 15 1PZ -0.00004 0.00002 0.00003 0.02787 -0.00002 16 7 H 1S -0.09194 0.14155 0.03029 0.00000 -0.09889 17 8 C 1S 0.20020 0.13119 -0.05422 0.00000 0.43793 18 1PX 0.23134 0.40035 -0.28351 0.00002 -0.13921 19 1PY 0.32222 0.20288 -0.03236 -0.00001 0.07924 20 1PZ -0.00007 -0.00002 0.00001 -0.09434 -0.00004 21 9 H 1S 0.10468 -0.08165 0.14050 -0.00001 -0.23744 22 10 C 1S 0.10008 0.05975 0.20163 0.00001 -0.16623 23 1PX -0.00972 0.19998 -0.17060 0.00001 -0.34138 24 1PY 0.26281 -0.04615 0.53613 0.00000 0.08798 25 1PZ 0.00005 0.00003 -0.00003 0.02787 -0.00002 26 11 H 1S 0.09193 0.14155 -0.03029 -0.00001 -0.09891 21 22 23 24 25 V V V V V Eigenvalues -- 0.21666 0.22251 0.22612 0.23358 0.23683 1 1 C 1S 0.00001 0.43269 0.04765 0.00000 0.32681 2 1PX 0.00000 0.28218 0.25525 0.00000 0.10000 3 1PY -0.03827 -0.00001 0.00000 0.10170 0.00000 4 1PZ 0.00000 0.00006 0.00003 0.00000 0.00006 5 2 H 1S -0.00001 -0.41063 -0.15208 0.00000 -0.23218 6 3 H 1S 0.00000 -0.41079 -0.15218 0.00000 -0.23229 7 4 C 1S 0.32128 0.04896 -0.04958 -0.23558 0.09828 8 1PX -0.24692 -0.01376 -0.23426 -0.15612 -0.14431 9 1PY 0.03275 0.08540 -0.38891 -0.29127 0.19441 10 1PZ -0.00003 0.00000 -0.00001 0.00001 -0.00001 11 5 H 1S -0.20422 -0.09614 0.42846 0.43910 -0.17640 12 6 C 1S -0.42284 0.16992 -0.16987 -0.22540 -0.26453 13 1PX -0.12273 -0.17647 -0.12006 0.15462 0.13805 14 1PY -0.10003 0.11735 -0.06148 0.08262 -0.22599 15 1PZ 0.00000 -0.00002 -0.00001 0.00001 0.00001 16 7 H 1S 0.29737 -0.32402 0.06265 0.23617 0.38493 17 8 C 1S -0.32130 0.04895 -0.04958 0.23558 0.09830 18 1PX 0.24693 -0.01376 -0.23424 0.15611 -0.14433 19 1PY 0.03273 -0.08540 0.38893 -0.29127 -0.19440 20 1PZ 0.00003 0.00000 -0.00002 -0.00001 -0.00001 21 9 H 1S 0.20423 -0.09614 0.42846 -0.43909 -0.17640 22 10 C 1S 0.42284 0.16992 -0.16988 0.22540 -0.26454 23 1PX 0.12275 -0.17647 -0.12006 -0.15462 0.13803 24 1PY -0.10003 -0.11735 0.06148 0.08262 0.22598 25 1PZ 0.00001 -0.00002 -0.00001 0.00000 0.00001 26 11 H 1S -0.29735 -0.32402 0.06265 -0.23618 0.38491 26 V Eigenvalues -- 0.23928 1 1 C 1S 0.00001 2 1PX 0.00000 3 1PY -0.07369 4 1PZ 0.00000 5 2 H 1S -0.00001 6 3 H 1S -0.00001 7 4 C 1S 0.12273 8 1PX -0.17753 9 1PY -0.22500 10 1PZ -0.00001 11 5 H 1S 0.13840 12 6 C 1S -0.06501 13 1PX -0.44098 14 1PY 0.22175 15 1PZ -0.00003 16 7 H 1S -0.36477 17 8 C 1S -0.12273 18 1PX 0.17750 19 1PY -0.22501 20 1PZ 0.00001 21 9 H 1S -0.13840 22 10 C 1S 0.06499 23 1PX 0.44099 24 1PY 0.22175 25 1PZ 0.00004 26 11 H 1S 0.36479 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08780 2 1PX 0.05102 1.05923 3 1PY 0.00000 0.00000 0.99845 4 1PZ -0.00001 0.00002 0.00000 1.14034 5 2 H 1S 0.51147 0.47733 -0.00001 -0.67275 0.83756 6 3 H 1S 0.51146 0.47754 -0.00001 0.67262 0.03652 7 4 C 1S 0.21969 -0.28336 0.37616 0.00004 -0.00087 8 1PX 0.27650 -0.24279 0.43807 0.00005 -0.00106 9 1PY -0.32348 0.35414 -0.40085 -0.00005 0.00411 10 1PZ -0.00002 0.00002 -0.00004 0.17823 -0.06986 11 5 H 1S -0.02265 0.02401 -0.02806 -0.00001 0.00532 12 6 C 1S -0.01802 0.02347 0.02090 0.00000 0.02338 13 1PX -0.00569 0.00740 -0.02447 0.00000 0.02447 14 1PY 0.02845 -0.01621 -0.03276 0.00001 0.00774 15 1PZ 0.00000 0.00000 -0.00001 -0.07670 0.09473 16 7 H 1S 0.04709 -0.05376 0.05505 0.00001 -0.00342 17 8 C 1S 0.21969 -0.28337 -0.37615 0.00005 -0.00087 18 1PX 0.27651 -0.24282 -0.43808 0.00005 -0.00106 19 1PY 0.32346 -0.35414 -0.40082 0.00006 -0.00411 20 1PZ -0.00002 0.00002 0.00004 0.17823 -0.06986 21 9 H 1S -0.02265 0.02401 0.02806 -0.00001 0.00532 22 10 C 1S -0.01802 0.02347 -0.02090 0.00000 0.02338 23 1PX -0.00569 0.00740 0.02446 0.00000 0.02446 24 1PY -0.02845 0.01620 -0.03276 -0.00001 -0.00774 25 1PZ 0.00000 0.00000 0.00001 -0.07670 0.09474 26 11 H 1S 0.04709 -0.05376 -0.05505 0.00001 -0.00342 6 7 8 9 10 6 3 H 1S 0.83757 7 4 C 1S -0.00087 1.11936 8 1PX -0.00105 0.02870 0.98740 9 1PY 0.00410 0.06698 0.02942 1.02960 10 1PZ 0.06985 0.00002 0.00001 -0.00001 1.00845 11 5 H 1S 0.00531 0.59344 0.26307 0.73732 0.00000 12 6 C 1S 0.02339 0.31171 -0.47965 -0.14182 -0.00002 13 1PX 0.02449 0.47013 -0.53759 -0.18542 -0.00009 14 1PY 0.00775 0.18764 -0.27952 0.04460 -0.00002 15 1PZ -0.09471 0.00007 -0.00005 -0.00004 0.93757 16 7 H 1S -0.00342 -0.01861 0.02204 0.01134 0.00000 17 8 C 1S -0.00087 -0.01342 0.01807 0.00800 -0.00001 18 1PX -0.00105 0.01807 -0.00960 0.00387 0.00000 19 1PY -0.00410 -0.00800 -0.00387 0.00474 -0.00001 20 1PZ 0.06985 -0.00001 0.00000 0.00000 -0.28105 21 9 H 1S 0.00531 0.03851 0.02982 -0.04229 0.00000 22 10 C 1S 0.02340 -0.01481 -0.01116 0.02102 0.00000 23 1PX 0.02449 -0.02058 -0.01529 0.00569 0.00001 24 1PY -0.00775 0.00409 0.02496 -0.00497 0.00000 25 1PZ -0.09471 -0.00001 -0.00001 0.00001 -0.01961 26 11 H 1S -0.00342 0.04212 -0.04071 -0.01898 -0.00001 11 12 13 14 15 11 5 H 1S 0.85730 12 6 C 1S -0.01866 1.11317 13 1PX -0.02568 -0.06587 1.03243 14 1PY -0.00785 0.03519 -0.03205 0.99801 15 1PZ -0.00001 -0.00001 -0.00001 0.00000 1.02086 16 7 H 1S 0.00024 0.58958 -0.66002 0.42536 -0.00004 17 8 C 1S 0.03851 -0.01481 -0.02058 -0.00409 -0.00001 18 1PX 0.02982 -0.01116 -0.01529 -0.02496 -0.00001 19 1PY 0.04229 -0.02102 -0.00569 -0.00497 -0.00001 20 1PZ 0.00000 0.00000 0.00001 0.00000 -0.01961 21 9 H 1S -0.00524 0.05010 0.00207 -0.06959 0.00000 22 10 C 1S 0.05010 0.25116 -0.02452 -0.46537 -0.00001 23 1PX 0.00207 -0.02450 0.08299 0.05308 -0.00002 24 1PY 0.06959 0.46537 -0.05311 -0.68803 -0.00001 25 1PZ 0.00000 0.00000 -0.00002 0.00000 0.31036 26 11 H 1S -0.00833 -0.01908 0.00058 0.02917 0.00000 16 17 18 19 20 16 7 H 1S 0.85294 17 8 C 1S 0.04212 1.11936 18 1PX -0.04070 0.02870 0.98740 19 1PY 0.01898 -0.06698 -0.02941 1.02960 20 1PZ -0.00001 0.00003 0.00001 0.00001 1.00845 21 9 H 1S -0.00833 0.59344 0.26304 -0.73734 0.00000 22 10 C 1S -0.01908 0.31171 -0.47964 0.14184 -0.00003 23 1PX 0.00058 0.47012 -0.53757 0.18545 -0.00010 24 1PY -0.02917 -0.18766 0.27954 0.04458 0.00002 25 1PZ 0.00000 0.00008 -0.00006 0.00005 0.93757 26 11 H 1S -0.00052 -0.01861 0.02204 -0.01135 0.00000 21 22 23 24 25 21 9 H 1S 0.85730 22 10 C 1S -0.01866 1.11317 23 1PX -0.02568 -0.06587 1.03243 24 1PY 0.00785 -0.03518 0.03205 0.99801 25 1PZ -0.00001 -0.00001 -0.00001 0.00000 1.02086 26 11 H 1S 0.00024 0.58959 -0.66004 -0.42534 -0.00004 26 26 11 H 1S 0.85294 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08780 2 1PX 0.00000 1.05923 3 1PY 0.00000 0.00000 0.99845 4 1PZ 0.00000 0.00000 0.00000 1.14034 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83756 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.83757 7 4 C 1S 0.00000 1.11936 8 1PX 0.00000 0.00000 0.98740 9 1PY 0.00000 0.00000 0.00000 1.02960 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00845 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85730 12 6 C 1S 0.00000 1.11317 13 1PX 0.00000 0.00000 1.03243 14 1PY 0.00000 0.00000 0.00000 0.99801 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.02086 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85294 17 8 C 1S 0.00000 1.11936 18 1PX 0.00000 0.00000 0.98740 19 1PY 0.00000 0.00000 0.00000 1.02960 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00845 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85730 22 10 C 1S 0.00000 1.11317 23 1PX 0.00000 0.00000 1.03243 24 1PY 0.00000 0.00000 0.00000 0.99801 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.02086 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 26 11 H 1S 0.85294 Gross orbital populations: 1 1 1 C 1S 1.08780 2 1PX 1.05923 3 1PY 0.99845 4 1PZ 1.14034 5 2 H 1S 0.83756 6 3 H 1S 0.83757 7 4 C 1S 1.11936 8 1PX 0.98740 9 1PY 1.02960 10 1PZ 1.00845 11 5 H 1S 0.85730 12 6 C 1S 1.11317 13 1PX 1.03243 14 1PY 0.99801 15 1PZ 1.02086 16 7 H 1S 0.85294 17 8 C 1S 1.11936 18 1PX 0.98740 19 1PY 1.02960 20 1PZ 1.00845 21 9 H 1S 0.85730 22 10 C 1S 1.11317 23 1PX 1.03243 24 1PY 0.99801 25 1PZ 1.02086 26 11 H 1S 0.85294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.285824 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.837558 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.837570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144811 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857300 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164473 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852939 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.144811 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857300 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164474 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852940 Mulliken charges: 1 1 C -0.285824 2 H 0.162442 3 H 0.162430 4 C -0.144811 5 H 0.142700 6 C -0.164473 7 H 0.147061 8 C -0.144811 9 H 0.142700 10 C -0.164474 11 H 0.147060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039048 4 C -0.002111 6 C -0.017413 8 C -0.002111 10 C -0.017414 APT charges: 1 1 C -0.440197 2 H 0.189671 3 H 0.189661 4 C -0.128490 5 H 0.172570 6 C -0.189353 7 H 0.175709 8 C -0.128490 9 H 0.172570 10 C -0.189354 11 H 0.175709 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060864 4 C 0.044080 6 C -0.013644 8 C 0.044081 10 C -0.013646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7221 Y= 0.0000 Z= -0.0004 Tot= 0.7221 N-N= 9.655170099544D+01 E-N=-1.611111628022D+02 KE=-1.569928436609D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.101573 -1.084109 2 O -0.899125 -0.884338 3 O -0.898970 -0.896227 4 O -0.708191 -0.695596 5 O -0.682880 -0.670863 6 O -0.631622 -0.607735 7 O -0.546554 -0.531794 8 O -0.496009 -0.463653 9 O -0.478903 -0.428710 10 O -0.458446 -0.421638 11 O -0.454190 -0.428977 12 O -0.400646 -0.399464 13 O -0.338015 -0.336538 14 V 0.019798 -0.257374 15 V 0.072394 -0.217317 16 V 0.138376 -0.170875 17 V 0.157717 -0.171322 18 V 0.171768 -0.149396 19 V 0.205015 -0.211716 20 V 0.213116 -0.190474 21 V 0.216655 -0.211632 22 V 0.222510 -0.226103 23 V 0.226117 -0.178307 24 V 0.233576 -0.201491 25 V 0.236828 -0.201595 26 V 0.239283 -0.149011 Total kinetic energy from orbitals=-1.569928436609D+01 Exact polarizability: 53.705 0.000 40.972 0.002 0.000 13.607 Approx polarizability: 44.942 0.000 28.851 0.002 0.000 8.850 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 --- -11.9418 -11.9232 -10.7453 -0.0012 0.0077 0.0182 Low frequencies --- 320.2872 456.5868 725.2883 Diagonal vibrational polarizability: 2.5804770 1.5455206 8.9359817 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 -- 320.2868 456.5868 725.2883 Red. masses -- 1.6640 2.0505 5.4779 Frc consts -- 0.1006 0.2519 1.6978 IR Inten -- 7.5389 0.0000 0.4912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.00 -0.35 0.00 0.00 2 1 0.39 0.00 0.41 0.00 0.18 0.00 -0.40 0.00 -0.04 3 1 -0.39 0.00 0.41 0.00 -0.18 0.00 -0.39 0.00 0.04 4 6 0.00 0.00 -0.14 0.00 0.00 0.12 0.02 0.34 0.00 5 1 0.00 0.00 -0.36 0.00 0.00 0.27 0.14 0.28 0.00 6 6 0.00 0.00 0.07 0.00 0.00 -0.18 0.17 0.04 0.00 7 1 0.00 0.00 0.14 0.00 0.00 -0.59 0.00 -0.21 0.00 8 6 0.00 0.00 -0.14 0.00 0.00 -0.12 0.02 -0.34 0.00 9 1 0.00 0.00 -0.36 0.00 0.00 -0.27 0.14 -0.28 0.00 10 6 0.00 0.00 0.07 0.00 0.00 0.18 0.17 -0.04 0.00 11 1 0.00 0.00 0.14 0.00 0.00 0.59 0.00 0.21 0.00 4 5 6 A A A Frequencies -- 735.0807 745.1177 834.9360 Red. masses -- 1.1404 6.5957 1.1621 Frc consts -- 0.3630 2.1575 0.4773 IR Inten -- 126.5726 2.3922 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.19 0.00 0.00 0.00 0.00 2 1 0.34 0.00 0.20 0.00 0.00 0.00 0.00 0.25 0.00 3 1 -0.34 0.00 0.20 0.00 0.00 0.00 0.00 -0.25 0.00 4 6 0.00 0.00 0.00 0.19 0.17 0.00 0.00 0.00 0.08 5 1 0.00 0.00 0.49 -0.13 0.27 0.00 0.00 0.00 -0.63 6 6 0.00 0.00 -0.03 0.32 -0.27 0.00 0.00 0.00 0.04 7 1 0.00 0.00 0.31 0.36 -0.16 0.00 0.00 0.00 -0.17 8 6 0.00 0.00 0.00 -0.19 0.17 0.00 0.00 0.00 -0.08 9 1 0.00 0.00 0.49 0.13 0.27 0.00 0.00 0.00 0.63 10 6 0.00 0.00 -0.03 -0.32 -0.27 0.00 0.00 0.00 -0.04 11 1 0.00 0.00 0.31 -0.36 -0.16 0.00 0.00 0.00 0.17 7 8 9 A A A Frequencies -- 885.9931 954.7807 977.0469 Red. masses -- 1.2774 1.5499 1.8794 Frc consts -- 0.5908 0.8325 1.0570 IR Inten -- 10.4845 0.0000 0.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.15 2 1 -0.25 0.00 -0.11 0.00 -0.18 0.00 -0.31 0.00 -0.13 3 1 0.25 0.00 -0.11 0.00 0.18 0.00 0.31 0.00 -0.13 4 6 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.16 5 1 0.00 0.00 -0.11 0.00 0.00 0.14 0.00 0.00 0.57 6 6 0.00 0.00 -0.08 0.00 0.00 0.15 0.00 0.00 0.06 7 1 0.00 0.00 0.64 0.00 0.00 -0.65 0.00 0.00 -0.14 8 6 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.16 9 1 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 0.57 10 6 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 0.06 11 1 0.00 0.00 0.64 0.00 0.00 0.65 0.00 0.00 -0.14 10 11 12 A A A Frequencies -- 1032.6233 1053.9848 1064.2244 Red. masses -- 1.4968 1.1795 1.4804 Frc consts -- 0.9403 0.7720 0.9879 IR Inten -- 15.6467 0.0000 19.0712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 2 1 -0.13 0.00 -0.02 0.00 0.68 0.00 0.00 0.47 0.00 3 1 -0.13 0.00 0.02 0.00 -0.68 0.00 0.00 0.47 0.00 4 6 0.04 -0.08 0.00 0.00 0.00 -0.08 0.01 -0.12 0.00 5 1 0.52 -0.24 0.00 0.00 0.00 0.17 -0.11 -0.06 0.00 6 6 -0.02 0.07 0.00 0.00 0.00 0.03 0.02 0.00 0.00 7 1 0.16 0.32 0.00 0.00 0.00 -0.01 0.27 0.40 0.00 8 6 0.04 0.08 0.00 0.00 0.00 0.08 -0.01 -0.12 0.00 9 1 0.52 0.24 0.00 0.00 0.00 -0.17 0.11 -0.06 0.00 10 6 -0.02 -0.07 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 11 1 0.16 -0.32 0.00 0.00 0.00 0.01 -0.27 0.40 0.00 13 14 15 A A A Frequencies -- 1124.3820 1124.3933 1159.3915 Red. masses -- 1.0203 1.0173 3.6279 Frc consts -- 0.7600 0.7578 2.8732 IR Inten -- 0.3439 0.2038 0.5994 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 2 1 0.06 0.00 0.03 0.00 0.38 0.00 0.39 0.00 0.17 3 1 0.06 0.00 -0.03 0.00 0.38 0.00 0.39 0.00 -0.17 4 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.07 0.18 0.00 5 1 0.36 -0.14 0.00 0.52 -0.18 0.00 0.27 0.07 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.10 0.22 0.00 7 1 -0.32 -0.49 0.00 -0.12 -0.22 0.00 -0.01 0.36 0.00 8 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.07 -0.18 0.00 9 1 0.36 0.14 0.00 -0.52 -0.18 0.00 0.27 -0.07 0.00 10 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.10 -0.22 0.00 11 1 -0.32 0.49 0.00 0.12 -0.21 0.00 -0.01 -0.36 0.00 16 17 18 A A A Frequencies -- 1239.8001 1251.1564 1258.1182 Red. masses -- 1.2021 1.3436 2.6793 Frc consts -- 1.0887 1.2392 2.4987 IR Inten -- 64.8534 6.0322 13.9747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.00 0.00 0.14 0.00 0.00 0.27 0.00 2 1 0.53 0.00 0.46 0.00 -0.41 0.00 0.00 -0.28 0.00 3 1 0.53 0.00 -0.46 0.00 -0.41 0.00 0.00 -0.28 0.00 4 6 0.01 -0.01 0.00 -0.05 0.00 0.00 0.11 -0.14 0.00 5 1 -0.03 0.01 0.00 0.41 -0.16 0.00 -0.06 -0.05 0.00 6 6 0.01 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.07 0.00 7 1 0.02 0.00 0.00 0.18 0.30 0.00 -0.34 -0.48 0.00 8 6 0.01 0.01 0.00 0.05 0.00 0.00 -0.11 -0.14 0.00 9 1 -0.03 -0.01 0.00 -0.41 -0.16 0.00 0.06 -0.05 0.00 10 6 0.01 0.03 0.00 0.04 -0.05 0.00 0.00 0.07 0.00 11 1 0.02 0.00 0.00 -0.18 0.30 0.00 0.34 -0.48 0.00 19 20 21 A A A Frequencies -- 1333.2348 1639.0201 1703.3995 Red. masses -- 2.9353 8.1081 7.9374 Frc consts -- 3.0741 12.8333 13.5694 IR Inten -- 4.4518 5.4751 2.0085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 2 1 -0.05 0.00 0.00 -0.05 0.00 -0.09 0.00 -0.19 0.00 3 1 -0.05 0.00 0.00 -0.05 0.00 0.09 0.00 -0.19 0.00 4 6 0.10 -0.10 0.00 0.40 0.13 0.00 -0.37 -0.10 0.00 5 1 -0.51 0.14 0.00 0.03 0.28 0.00 -0.03 -0.23 0.00 6 6 0.01 0.25 0.00 -0.36 -0.13 0.00 0.38 0.14 0.00 7 1 -0.27 -0.25 0.00 -0.29 0.04 0.00 0.08 -0.29 0.00 8 6 0.10 0.10 0.00 0.40 -0.13 0.00 0.37 -0.10 0.00 9 1 -0.51 -0.14 0.00 0.03 -0.28 0.00 0.03 -0.23 0.00 10 6 0.01 -0.25 0.00 -0.36 0.13 0.00 -0.38 0.14 0.00 11 1 -0.27 0.25 0.00 -0.29 -0.04 0.00 -0.08 -0.29 0.00 22 23 24 A A A Frequencies -- 2679.2737 2749.1875 2778.0966 Red. masses -- 1.0833 1.0481 1.0736 Frc consts -- 4.5820 4.6672 4.8818 IR Inten -- 72.3659 90.6464 36.4379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.06 0.00 0.00 0.00 0.00 0.00 2 1 0.45 0.00 -0.54 -0.41 0.00 0.57 0.00 0.00 0.00 3 1 -0.45 0.00 -0.54 -0.41 0.00 -0.57 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.04 0.00 5 1 0.00 0.00 0.00 0.01 0.02 0.00 0.18 0.49 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.00 0.00 0.00 -0.05 0.03 0.00 0.40 -0.25 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 -0.04 0.00 9 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.18 0.49 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 11 1 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.40 -0.25 0.00 25 26 27 A A A Frequencies -- 2780.4144 2785.7645 2796.0121 Red. masses -- 1.0733 1.0811 1.0923 Frc consts -- 4.8885 4.9431 5.0314 IR Inten -- 138.5604 139.8892 22.7690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.03 0.00 -0.04 3 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.03 0.00 0.04 4 6 -0.02 -0.04 0.00 0.01 0.04 0.00 -0.02 -0.04 0.00 5 1 0.18 0.50 0.00 -0.16 -0.44 0.00 0.16 0.43 0.00 6 6 -0.03 0.01 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 7 1 0.39 -0.25 0.00 0.44 -0.28 0.00 -0.45 0.28 0.00 8 6 -0.02 0.04 0.00 -0.01 0.04 0.00 -0.02 0.04 0.00 9 1 0.18 -0.50 0.00 0.16 -0.44 0.00 0.16 -0.43 0.00 10 6 -0.03 -0.01 0.00 0.04 0.02 0.00 0.04 0.02 0.00 11 1 0.39 0.25 0.00 -0.44 -0.28 0.00 -0.45 -0.28 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 66.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 216.83414 219.10984 424.57393 X 0.00003 1.00000 0.00000 Y 1.00000 -0.00003 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39945 0.39530 0.20400 Rotational constants (GHZ): 8.32314 8.23670 4.25071 Zero-point vibrational energy 228412.5 (Joules/Mol) 54.59191 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 460.82 656.93 1043.53 1057.62 1072.06 (Kelvin) 1201.29 1274.74 1373.71 1405.75 1485.71 1516.45 1531.18 1617.73 1617.75 1668.10 1783.79 1800.13 1810.15 1918.23 2358.18 2450.81 3854.87 3955.46 3997.06 4000.39 4008.09 4022.83 Zero-point correction= 0.086998 (Hartree/Particle) Thermal correction to Energy= 0.091204 Thermal correction to Enthalpy= 0.092148 Thermal correction to Gibbs Free Energy= 0.060336 Sum of electronic and zero-point Energies= 0.138351 Sum of electronic and thermal Energies= 0.142558 Sum of electronic and thermal Enthalpies= 0.143502 Sum of electronic and thermal Free Energies= 0.111690 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.231 15.651 66.954 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.482 Rotational 0.889 2.981 24.515 Vibrational 55.454 9.689 3.957 Vibration 1 0.706 1.635 1.309 Vibration 2 0.815 1.346 0.776 Q Log10(Q) Ln(Q) Total Bot 0.176744D-27 -27.752655 -63.902850 Total V=0 0.183418D+13 12.263442 28.237620 Vib (Bot) 0.164776D-39 -39.783107 -91.603990 Vib (Bot) 1 0.586819D+00 -0.231496 -0.533039 Vib (Bot) 2 0.373571D+00 -0.427627 -0.984649 Vib (V=0) 0.170998D+01 0.232990 0.536480 Vib (V=0) 1 0.127094D+01 0.104127 0.239761 Vib (V=0) 2 0.112414D+01 0.050822 0.117021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210977D+08 7.324234 16.864673 Rotational 0.508414D+05 4.706218 10.836467 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126993 -0.000152001 -0.000000434 2 1 0.000142725 0.000065120 0.000000246 3 1 0.000015211 0.000167510 0.000000077 4 6 -0.000090979 -0.000161365 0.000057756 5 1 0.000062176 0.000094083 -0.000099571 6 6 0.000082149 0.000116668 -0.000132433 7 1 -0.000068436 -0.000090114 0.000008719 8 6 -0.000089585 -0.000162548 -0.000057160 9 1 0.000062418 0.000094567 0.000099304 10 6 0.000079768 0.000119001 0.000132430 11 1 -0.000068456 -0.000090922 -0.000008934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167510 RMS 0.000097655 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154644 RMS 0.000056293 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 --- 0.00580 0.01025 0.01417 0.01618 0.02659 Eigenvalues --- 0.03540 0.03819 0.04867 0.06542 0.07029 Eigenvalues --- 0.08857 0.09070 0.09350 0.09544 0.16982 Eigenvalues --- 0.18492 0.24673 0.25586 0.26225 0.27020 Eigenvalues --- 0.28490 0.28585 0.32758 0.34901 0.38028 Eigenvalues --- 0.58775 0.70847 Angle between quadratic step and forces= 39.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048663 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08792 0.00014 0.00000 0.00053 0.00053 2.08844 R2 2.08788 0.00015 0.00000 0.00057 0.00057 2.08844 R3 2.86303 0.00006 0.00000 0.00009 0.00009 2.86312 R4 2.86302 0.00006 0.00000 0.00009 0.00009 2.86312 R5 2.02575 0.00013 0.00000 0.00046 0.00046 2.02622 R6 2.55695 -0.00003 0.00000 -0.00023 -0.00023 2.55672 R7 2.02997 0.00009 0.00000 0.00029 0.00029 2.03027 R8 2.78747 0.00012 0.00000 0.00054 0.00054 2.78802 R9 2.02575 0.00013 0.00000 0.00046 0.00046 2.02622 R10 2.55695 -0.00003 0.00000 -0.00023 -0.00023 2.55672 R11 2.02997 0.00009 0.00000 0.00030 0.00030 2.03027 A1 1.86919 -0.00004 0.00000 -0.00116 -0.00116 1.86803 A2 1.95164 0.00001 0.00000 0.00027 0.00027 1.95191 A3 1.95165 0.00001 0.00000 0.00027 0.00027 1.95191 A4 1.95163 0.00001 0.00000 0.00028 0.00028 1.95191 A5 1.95164 0.00001 0.00000 0.00028 0.00028 1.95191 A6 1.78976 0.00002 0.00000 0.00015 0.00015 1.78992 A7 2.12295 -0.00007 0.00000 -0.00078 -0.00078 2.12217 A8 1.91206 -0.00001 0.00000 -0.00008 -0.00008 1.91198 A9 2.24818 0.00008 0.00000 0.00086 0.00086 2.24904 A10 2.23611 0.00007 0.00000 0.00086 0.00086 2.23697 A11 1.90545 0.00000 0.00000 0.00001 0.00001 1.90546 A12 2.14162 -0.00007 0.00000 -0.00087 -0.00087 2.14076 A13 2.12295 -0.00007 0.00000 -0.00079 -0.00079 2.12217 A14 1.91206 -0.00001 0.00000 -0.00008 -0.00008 1.91198 A15 2.24817 0.00008 0.00000 0.00087 0.00087 2.24904 A16 1.90545 0.00000 0.00000 0.00001 0.00001 1.90546 A17 2.14163 -0.00007 0.00000 -0.00087 -0.00087 2.14076 A18 2.23611 0.00007 0.00000 0.00087 0.00087 2.23697 D1 -1.04805 0.00002 0.00000 0.00057 0.00057 -1.04747 D2 2.09337 0.00002 0.00000 0.00075 0.00075 2.09412 D3 1.04799 -0.00003 0.00000 -0.00052 -0.00052 1.04747 D4 -2.09378 -0.00002 0.00000 -0.00034 -0.00034 -2.09412 D5 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D6 -0.00021 0.00001 0.00000 0.00021 0.00021 0.00000 D7 1.04805 -0.00002 0.00000 -0.00057 -0.00057 1.04747 D8 -2.09335 -0.00003 0.00000 -0.00077 -0.00077 -2.09412 D9 -1.04800 0.00003 0.00000 0.00053 0.00053 -1.04747 D10 2.09379 0.00002 0.00000 0.00033 0.00033 2.09412 D11 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D12 0.00022 -0.00001 0.00000 -0.00022 -0.00022 0.00000 D13 -3.14143 -0.00001 0.00000 -0.00016 -0.00016 3.14159 D14 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D15 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D16 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D17 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D18 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D19 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D22 3.14143 0.00001 0.00000 0.00016 0.00016 -3.14159 D23 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D24 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-5.439516D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1049 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1049 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.515 -DE/DX = 0.0001 ! ! R4 R(1,8) 1.515 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.072 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.3531 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0001 ! ! R8 R(6,10) 1.4751 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.072 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.3531 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0742 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 107.0967 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.8209 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.8211 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.8204 -DE/DX = 0.0 ! ! A5 A(3,1,8) 111.8205 -DE/DX = 0.0 ! ! A6 A(4,1,8) 102.5459 -DE/DX = 0.0 ! ! A7 A(1,4,5) 121.636 -DE/DX = -0.0001 ! ! A8 A(1,4,6) 109.5528 -DE/DX = 0.0 ! ! A9 A(5,4,6) 128.8112 -DE/DX = 0.0001 ! ! A10 A(4,6,7) 128.1197 -DE/DX = 0.0001 ! ! A11 A(4,6,10) 109.1742 -DE/DX = 0.0 ! ! A12 A(7,6,10) 122.706 -DE/DX = -0.0001 ! ! A13 A(1,8,9) 121.6363 -DE/DX = -0.0001 ! ! A14 A(1,8,10) 109.5528 -DE/DX = 0.0 ! ! A15 A(9,8,10) 128.8108 -DE/DX = 0.0001 ! ! A16 A(6,10,8) 109.1742 -DE/DX = 0.0 ! ! A17 A(6,10,11) 122.7064 -DE/DX = -0.0001 ! ! A18 A(8,10,11) 128.1194 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) -60.0487 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 119.941 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 60.0456 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -119.9646 -DE/DX = 0.0 ! ! D5 D(8,1,4,5) 179.998 -DE/DX = 0.0 ! ! D6 D(8,1,4,6) -0.0122 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) 60.0486 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -119.9403 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -60.046 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) 119.9651 -DE/DX = 0.0 ! ! D11 D(4,1,8,9) -179.9983 -DE/DX = 0.0 ! ! D12 D(4,1,8,10) 0.0128 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 180.0092 -DE/DX = 0.0 ! ! D14 D(1,4,6,10) 0.0076 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.002 -DE/DX = 0.0 ! ! D16 D(5,4,6,10) -180.0036 -DE/DX = 0.0 ! ! D17 D(4,6,10,8) 0.0009 -DE/DX = 0.0 ! ! D18 D(4,6,10,11) 180.001 -DE/DX = 0.0 ! ! D19 D(7,6,10,8) -180.0007 -DE/DX = 0.0 ! ! D20 D(7,6,10,11) -0.0005 -DE/DX = 0.0 ! ! D21 D(1,8,10,6) -0.009 -DE/DX = 0.0 ! ! D22 D(1,8,10,11) -180.0091 -DE/DX = 0.0 ! ! D23 D(9,8,10,6) 180.0031 -DE/DX = 0.0 ! ! D24 D(9,8,10,11) 0.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C5H6|ESC14|16-Nov-2016|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.1661874436,-0.0314153328,0.0000112687|H,0.9385 609006,-0.0145465243,0.0000313852|H,-0.5070840298,1.0195362758,-0.0000 203041|C,-0.7176119215,-0.8023408867,-1.181925307|H,-0.508022386,-0.50 93420541,-2.1915637516|C,-1.4609497,-1.8419379825,-0.7375107739|H,-1.9 866589554,-2.5772440423,-1.3179350073|C,-0.7176609408,-0.8022893984,1. 1819569384|H,-0.5081145526,-0.509254227,2.1915941187|C,-1.4609705269,- 1.841912794,0.737556694|H,-1.9867002039,-2.5771913638,1.3179957389||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0513537|RMSD=1.170e-009|RMSF=9.7 66e-005|ZeroPoint=0.0869977|Thermal=0.0912039|Dipole=0.1653868,0.23099 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(ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 12:34:57 2016.