Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9068. 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 24-Jan-2018 ****************************************** %chk=H:\Transition_state\Exercise 3\xylylene_opt_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -2.51551 -1.1709 -0.23142 C -1.42793 -1.40193 0.54135 C -0.48971 -0.33525 0.88083 C -0.76272 0.99857 0.35267 C -1.9357 1.17374 -0.49822 C -2.77834 0.14913 -0.76713 H -3.21955 -1.96613 -0.47695 H -1.21519 -2.39383 0.93897 H -2.10977 2.17198 -0.90088 H -3.66117 0.27931 -1.38923 C 0.12949 2.02179 0.52486 H 0.0581 2.94957 -0.02979 H 0.8869 2.04179 1.30085 C 0.67829 -0.62078 1.54634 H 1.24497 0.1292 2.08565 H 0.90982 -1.62734 1.87111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 estimate D2E/DX2 ! ! R2 R(1,6) 1.4486 estimate D2E/DX2 ! ! R3 R(1,7) 1.0901 estimate D2E/DX2 ! ! R4 R(2,3) 1.4606 estimate D2E/DX2 ! ! R5 R(2,8) 1.0896 estimate D2E/DX2 ! ! R6 R(3,4) 1.4603 estimate D2E/DX2 ! ! R7 R(3,14) 1.3743 estimate D2E/DX2 ! ! R8 R(4,5) 1.4597 estimate D2E/DX2 ! ! R9 R(4,11) 1.3685 estimate D2E/DX2 ! ! R10 R(5,6) 1.3536 estimate D2E/DX2 ! ! R11 R(5,9) 1.0904 estimate D2E/DX2 ! ! R12 R(6,10) 1.0878 estimate D2E/DX2 ! ! R13 R(11,12) 1.0833 estimate D2E/DX2 ! ! R14 R(11,13) 1.0845 estimate D2E/DX2 ! ! R15 R(14,15) 1.0837 estimate D2E/DX2 ! ! R16 R(14,16) 1.0827 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8148 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5222 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.6623 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6008 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.3606 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.0386 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5738 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.448 estimate D2E/DX2 ! ! A9 A(4,3,14) 121.5877 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.0786 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.0339 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.5009 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6838 estimate D2E/DX2 ! ! A14 A(4,5,9) 116.9639 estimate D2E/DX2 ! ! A15 A(6,5,9) 121.3495 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2218 estimate D2E/DX2 ! ! A17 A(1,6,10) 117.8903 estimate D2E/DX2 ! ! A18 A(5,6,10) 121.8865 estimate D2E/DX2 ! ! A19 A(4,11,12) 122.2075 estimate D2E/DX2 ! ! A20 A(4,11,13) 123.9966 estimate D2E/DX2 ! ! A21 A(12,11,13) 113.3644 estimate D2E/DX2 ! ! A22 A(3,14,15) 122.7934 estimate D2E/DX2 ! ! A23 A(3,14,16) 121.3433 estimate D2E/DX2 ! ! A24 A(15,14,16) 112.4751 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.8377 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.2534 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.4672 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.4418 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0962 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.482 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.8028 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.2246 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1617 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -173.102 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9256 estimate D2E/DX2 ! ! D12 D(8,2,3,14) 6.9853 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -1.1783 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -174.0758 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 171.6766 estimate D2E/DX2 ! ! D16 D(14,3,4,11) -1.2209 estimate D2E/DX2 ! ! D17 D(2,3,14,15) -160.3508 estimate D2E/DX2 ! ! D18 D(2,3,14,16) -2.7029 estimate D2E/DX2 ! ! D19 D(4,3,14,15) 26.997 estimate D2E/DX2 ! ! D20 D(4,3,14,16) -175.3551 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 1.9515 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -178.6603 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 174.8884 estimate D2E/DX2 ! ! D24 D(11,4,5,9) -5.7234 estimate D2E/DX2 ! ! D25 D(3,4,11,12) 166.4983 estimate D2E/DX2 ! ! D26 D(3,4,11,13) -21.5454 estimate D2E/DX2 ! ! D27 D(5,4,11,12) -6.2277 estimate D2E/DX2 ! ! D28 D(5,4,11,13) 165.7285 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -1.3259 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.1132 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.3126 estimate D2E/DX2 ! ! D32 D(9,5,6,10) -0.2483 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515508 -1.170902 -0.231421 2 6 0 -1.427927 -1.401932 0.541350 3 6 0 -0.489708 -0.335248 0.880831 4 6 0 -0.762720 0.998567 0.352671 5 6 0 -1.935704 1.173739 -0.498219 6 6 0 -2.778343 0.149127 -0.767127 7 1 0 -3.219551 -1.966129 -0.476945 8 1 0 -1.215186 -2.393832 0.938973 9 1 0 -2.109773 2.171977 -0.900878 10 1 0 -3.661170 0.279312 -1.389231 11 6 0 0.129491 2.021793 0.524863 12 1 0 0.058095 2.949565 -0.029788 13 1 0 0.886902 2.041790 1.300845 14 6 0 0.678291 -0.620782 1.546337 15 1 0 1.244966 0.129204 2.085646 16 1 0 0.909823 -1.627341 1.871109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457496 1.460588 0.000000 4 C 2.849566 2.498098 1.460326 0.000000 5 C 2.429958 2.823583 2.503942 1.459654 0.000000 6 C 1.448634 2.437523 2.861509 2.457281 1.353581 7 H 1.090112 2.136623 3.457654 3.938744 3.392269 8 H 2.134530 1.089600 2.183453 3.472297 3.913084 9 H 3.433312 3.913791 3.476388 2.182390 1.090373 10 H 2.180868 3.397219 3.948295 3.457248 2.138021 11 C 4.214414 3.761345 2.462877 1.368460 2.455794 12 H 4.862339 4.633572 3.452436 2.150908 2.710760 13 H 4.923984 4.218351 2.778808 2.169931 3.457925 14 C 3.696405 2.460965 1.374281 2.474599 3.772729 15 H 4.604372 3.445807 2.162496 2.791021 4.228957 16 H 4.044980 2.698915 2.146821 3.463877 4.642929 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438150 2.491030 0.000000 9 H 2.134666 4.305258 5.003194 0.000000 10 H 1.087817 2.463595 4.306863 2.495496 0.000000 11 C 3.692102 5.303133 4.634370 2.658871 4.590110 12 H 4.053579 5.925113 5.577780 2.462335 4.776114 13 H 4.614402 6.007238 4.921836 3.720832 5.570260 14 C 4.230035 4.593125 2.664180 4.643454 5.315887 15 H 4.932112 5.557806 3.705795 4.934219 6.013940 16 H 4.870184 4.762338 2.443778 5.588979 5.929513 11 12 13 14 15 11 C 0.000000 12 H 1.083280 0.000000 13 H 1.084536 1.811508 0.000000 14 C 2.885792 3.951733 2.681991 0.000000 15 H 2.694851 3.719968 2.098120 1.083722 0.000000 16 H 3.967049 5.028610 3.713253 1.082703 1.801054 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.845188 -0.737324 -0.004454 2 6 0 -0.674034 -1.416609 0.014344 3 6 0 0.611721 -0.724483 0.047739 4 6 0 0.593355 0.735700 0.056652 5 6 0 -0.701845 1.406823 0.005260 6 6 0 -1.862895 0.711190 -0.010170 7 1 0 -2.804267 -1.255250 -0.020736 8 1 0 -0.650129 -2.505920 0.006664 9 1 0 -0.693507 2.497059 -0.009878 10 1 0 -2.830252 1.208171 -0.034147 11 6 0 1.753140 1.456410 -0.033668 12 1 0 1.757636 2.519198 -0.243332 13 1 0 2.732487 1.063176 0.216263 14 6 0 1.785243 -1.428893 -0.075964 15 1 0 2.742874 -1.034742 0.243474 16 1 0 1.788178 -2.508574 -0.156739 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2786045 2.3357732 1.3665432 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.486899600968 -1.393341094585 -0.008417112434 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.273739299427 -2.677002561645 0.027105530287 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 C3 Shell 3 SP 6 bf 9 - 12 1.155984340800 -1.369075318473 0.090214300010 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.121278763202 1.390270578821 0.107056087840 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 C5 Shell 5 SP 6 bf 17 - 20 -1.326294288281 2.658510025299 0.009939283385 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 C6 Shell 6 SP 6 bf 21 - 24 -3.520361847222 1.343954112617 -0.019218036992 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 25 - 25 -5.299296137968 -2.372078875399 -0.039184833329 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.228566419226 -4.735501620063 0.012592433446 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.310538445579 4.718757650649 -0.018666784107 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.348402005923 2.283112252930 -0.064528377667 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 C11 Shell 11 SP 6 bf 29 - 32 3.312953924079 2.752216847029 -0.063622652708 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 H12 Shell 12 S 6 bf 33 - 33 3.321450433021 4.760593657570 -0.459830601190 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 H13 Shell 13 S 6 bf 34 - 34 5.163651684694 2.009111742249 0.408678362528 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 C14 Shell 14 SP 6 bf 35 - 38 3.373620207038 -2.700215691795 -0.143551739703 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 H15 Shell 15 S 6 bf 39 - 39 5.183281349331 -1.955378448779 0.460099282366 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 H16 Shell 16 S 6 bf 40 - 40 3.379166346317 -4.740517742765 -0.296193440154 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7677955009 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.976656090043E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08961 -1.00569 -0.98169 -0.89221 -0.83463 Alpha occ. eigenvalues -- -0.76612 -0.71639 -0.62525 -0.59975 -0.58439 Alpha occ. eigenvalues -- -0.52434 -0.52140 -0.50028 -0.49437 -0.48025 Alpha occ. eigenvalues -- -0.44739 -0.42727 -0.39198 -0.38841 -0.30925 Alpha virt. eigenvalues -- -0.03058 0.03837 0.03896 0.09694 0.14719 Alpha virt. eigenvalues -- 0.14897 0.16375 0.17283 0.18947 0.19711 Alpha virt. eigenvalues -- 0.19856 0.21261 0.21640 0.22043 0.22205 Alpha virt. eigenvalues -- 0.22470 0.22688 0.22954 0.23024 0.24106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08961 -1.00569 -0.98169 -0.89221 -0.83463 1 1 C 1S 0.33957 0.36706 0.18394 -0.28035 0.28379 2 1PX 0.11645 0.02118 0.09023 -0.06714 -0.18963 3 1PY 0.05210 0.06313 -0.12920 0.18384 0.12175 4 1PZ 0.00147 0.00033 0.00146 -0.00187 -0.00490 5 2 C 1S 0.35163 0.12561 0.39859 -0.25709 -0.20614 6 1PX 0.00154 -0.18177 0.03496 0.19831 -0.15177 7 1PY 0.12322 0.04696 0.00262 -0.01204 -0.01645 8 1PZ -0.00025 -0.00161 -0.00036 0.00137 -0.00516 9 3 C 1S 0.38865 -0.31195 0.29918 0.15876 -0.15478 10 1PX -0.06402 -0.17525 -0.01459 0.16393 0.24858 11 1PY 0.05383 -0.03449 -0.20058 -0.10564 -0.06470 12 1PZ -0.00755 0.00745 -0.01014 -0.00812 -0.00329 13 4 C 1S 0.39289 -0.31981 -0.28894 -0.15540 -0.15569 14 1PX -0.06180 -0.17962 0.01974 -0.15974 0.24923 15 1PY -0.05254 0.02548 -0.20209 -0.10595 0.06941 16 1PZ -0.00950 0.00777 0.01017 0.00590 -0.00124 17 5 C 1S 0.35496 0.12142 -0.39664 0.25685 -0.20865 18 1PX 0.00427 -0.18389 -0.03127 -0.19598 -0.15241 19 1PY -0.12326 -0.05046 0.00168 -0.01377 0.01321 20 1PZ 0.00116 -0.00185 -0.00072 -0.00222 -0.00617 21 6 C 1S 0.34018 0.36642 -0.18841 0.27787 0.28375 22 1PX 0.11853 0.02243 -0.08695 0.06371 -0.18734 23 1PY -0.04930 -0.06344 -0.12871 0.18475 -0.12618 24 1PZ 0.00201 0.00077 -0.00086 0.00029 -0.00434 25 7 H 1S 0.09945 0.14369 0.07537 -0.14088 0.19096 26 8 H 1S 0.10783 0.02995 0.18319 -0.10483 -0.08282 27 9 H 1S 0.10914 0.02750 -0.18214 0.10535 -0.08445 28 10 H 1S 0.09976 0.14361 -0.07732 0.13978 0.19123 29 11 C 1S 0.17368 -0.33692 -0.27798 -0.36313 0.31096 30 1PX -0.08561 0.07139 0.10466 0.04210 0.10103 31 1PY -0.05816 0.08546 0.00175 0.00189 0.00784 32 1PZ 0.00569 -0.01285 -0.00528 -0.00749 0.01010 33 12 H 1S 0.05778 -0.11515 -0.12954 -0.16549 0.14838 34 13 H 1S 0.06102 -0.14844 -0.08052 -0.14245 0.20391 35 14 C 1S 0.16894 -0.32479 0.28585 0.37062 0.30599 36 1PX -0.08430 0.06972 -0.10594 -0.04294 0.09753 37 1PY 0.05524 -0.08198 0.00121 0.00015 -0.00698 38 1PZ 0.01067 -0.02237 0.01472 0.01962 0.02140 39 15 H 1S 0.06044 -0.14556 0.08624 0.14833 0.20149 40 16 H 1S 0.05678 -0.11105 0.13384 0.16993 0.14577 6 7 8 9 10 O O O O O Eigenvalues -- -0.76612 -0.71639 -0.62525 -0.59975 -0.58439 1 1 C 1S -0.08852 0.24338 -0.02334 -0.02499 -0.18603 2 1PX 0.11101 -0.08630 0.34191 0.13632 0.15198 3 1PY -0.20413 -0.14590 0.15876 -0.29854 0.08373 4 1PZ 0.00087 -0.00124 0.00983 0.01046 0.00574 5 2 C 1S 0.28064 -0.14563 -0.02006 0.06473 0.17308 6 1PX -0.03573 -0.28570 -0.05854 -0.29505 0.00765 7 1PY -0.20775 0.01451 0.28955 -0.08059 -0.22994 8 1PZ -0.00399 -0.00546 0.00638 0.00917 0.00561 9 3 C 1S -0.22026 -0.19421 -0.10005 -0.02912 -0.22169 10 1PX -0.03078 0.16243 -0.14377 0.16110 -0.14008 11 1PY -0.30996 0.11520 0.06020 0.26602 0.08741 12 1PZ -0.01001 0.00389 0.01560 0.04013 0.02072 13 4 C 1S -0.21654 0.19547 -0.10528 -0.03003 0.21519 14 1PX -0.03878 -0.16205 -0.15047 0.16419 0.13553 15 1PY 0.31220 0.11421 -0.06606 -0.26343 0.08933 16 1PZ -0.01009 -0.00238 0.01123 0.04125 0.00529 17 5 C 1S 0.28191 0.13942 -0.01225 0.06996 -0.17282 18 1PX -0.03362 0.28678 -0.05267 -0.29448 -0.01032 19 1PY 0.20728 0.01612 -0.28620 0.08193 -0.23962 20 1PZ -0.00536 0.00855 0.00681 0.00589 0.00755 21 6 C 1S -0.09292 -0.24058 -0.03180 -0.02926 0.18539 22 1PX 0.10833 0.08548 0.35259 0.13393 -0.13877 23 1PY 0.20350 -0.15053 -0.15521 0.29962 0.07840 24 1PZ -0.00043 0.00392 0.01123 0.00776 0.00044 25 7 H 1S -0.04108 0.20010 -0.26001 -0.00003 -0.21498 26 8 H 1S 0.25208 -0.07906 -0.19677 0.07350 0.25128 27 9 H 1S 0.25262 0.07466 -0.19009 0.07983 -0.25772 28 10 H 1S -0.04473 -0.19878 -0.26955 -0.00501 0.20498 29 11 C 1S 0.17584 -0.26077 0.09405 -0.02792 -0.02855 30 1PX 0.05587 -0.20666 0.25182 0.19219 -0.26111 31 1PY 0.17038 -0.06893 0.11241 -0.27779 -0.22697 32 1PZ -0.01158 -0.00099 0.00263 0.06968 0.03070 33 12 H 1S 0.18365 -0.16801 0.11542 -0.19610 -0.17729 34 13 H 1S 0.08190 -0.20985 0.17660 0.18550 -0.10994 35 14 C 1S 0.17535 0.26134 0.09185 -0.02653 0.03153 36 1PX 0.05880 0.20178 0.24065 0.18500 0.27225 37 1PY -0.16873 -0.06669 -0.10203 0.27569 -0.22771 38 1PZ -0.00100 0.01461 0.01375 0.06032 -0.00580 39 15 H 1S 0.08369 0.20889 0.17108 0.18128 0.11850 40 16 H 1S 0.18333 0.16665 0.10776 -0.19178 0.17827 11 12 13 14 15 O O O O O Eigenvalues -- -0.52434 -0.52140 -0.50028 -0.49437 -0.48025 1 1 C 1S 0.02683 -0.04869 -0.05925 0.01048 -0.00053 2 1PX 0.29608 -0.28957 0.10564 0.06013 0.02594 3 1PY 0.02371 -0.06532 -0.05870 0.27294 -0.27037 4 1PZ 0.01374 0.06875 -0.05357 0.22587 0.27592 5 2 C 1S 0.06796 0.01955 0.05086 0.05305 -0.05604 6 1PX -0.03060 0.21099 -0.11692 0.07618 -0.15704 7 1PY 0.45182 -0.06547 -0.07110 -0.11011 0.12222 8 1PZ 0.01523 0.09075 -0.05074 0.23770 0.26497 9 3 C 1S 0.03877 0.04644 0.02824 -0.02524 0.05249 10 1PX -0.19591 -0.30386 0.12056 0.09724 0.05123 11 1PY 0.02566 0.18947 0.09489 -0.19280 0.06258 12 1PZ 0.02060 0.13478 -0.05025 0.28028 0.25555 13 4 C 1S -0.03635 0.05131 -0.00737 -0.04731 0.04233 14 1PX 0.16950 -0.31691 -0.15858 0.01063 0.04833 15 1PY 0.01424 -0.19908 -0.03096 0.20695 -0.06642 16 1PZ 0.00492 0.12259 -0.12683 0.26973 0.25225 17 5 C 1S -0.06756 0.02982 -0.06814 0.02183 -0.05364 18 1PX 0.03723 0.20818 0.07185 0.11735 -0.17126 19 1PY 0.44927 0.03550 -0.11085 0.06742 -0.13137 20 1PZ -0.00532 0.08740 -0.08493 0.23273 0.26308 21 6 C 1S -0.02937 -0.04886 0.04473 0.03499 -0.00182 22 1PX -0.31560 -0.26231 -0.13308 0.00914 0.04214 23 1PY 0.02816 0.05669 0.08437 -0.26476 0.27236 24 1PZ -0.00464 0.06672 -0.07495 0.22496 0.27317 25 7 H 1S -0.18405 0.18657 -0.08312 -0.13688 0.07866 26 8 H 1S -0.29261 0.06490 0.06945 0.10587 -0.12739 27 9 H 1S 0.29140 0.04566 -0.10774 0.06156 -0.13218 28 10 H 1S 0.19857 0.16637 0.14675 -0.08261 0.06162 29 11 C 1S -0.02235 -0.02287 -0.03768 -0.02772 0.02212 30 1PX -0.14492 0.34162 -0.15145 -0.04539 -0.16656 31 1PY -0.03059 0.10274 0.47468 -0.05930 0.24027 32 1PZ -0.00366 0.07319 -0.20412 0.19061 0.08261 33 12 H 1S -0.02517 0.05663 0.34859 -0.08631 0.17529 34 13 H 1S -0.09410 0.20498 -0.25880 0.01582 -0.16964 35 14 C 1S 0.02157 -0.02975 0.04649 -0.01785 0.01235 36 1PX 0.17010 0.32164 0.16791 0.04112 -0.15366 37 1PY -0.04577 -0.10677 0.38567 0.32481 -0.21069 38 1PZ 0.02044 0.08226 0.05501 0.24778 0.10088 39 15 H 1S 0.10810 0.18868 0.22583 0.15542 -0.15153 40 16 H 1S 0.03491 0.06202 -0.25774 -0.26608 0.15441 16 17 18 19 20 O O O O O Eigenvalues -- -0.44739 -0.42727 -0.39198 -0.38841 -0.30925 1 1 C 1S -0.02586 0.01648 -0.00526 -0.00200 0.00347 2 1PX 0.29775 0.06117 -0.02713 -0.02864 0.01622 3 1PY -0.01745 0.28885 -0.00956 0.00943 -0.00380 4 1PZ -0.00829 0.07617 0.43752 -0.26869 -0.30234 5 2 C 1S -0.01569 -0.02521 0.01774 0.01503 -0.01121 6 1PX -0.33561 -0.11232 0.03808 0.05722 -0.01451 7 1PY -0.03267 -0.29781 0.02487 0.00481 0.00034 8 1PZ -0.04798 0.05575 0.21025 -0.44707 -0.34157 9 3 C 1S -0.05489 0.01311 -0.02851 0.00144 0.00096 10 1PX 0.28831 0.11022 -0.04154 -0.04757 0.01928 11 1PY 0.00981 0.36744 -0.03058 0.03723 -0.03265 12 1PZ -0.06566 0.01307 -0.36939 -0.33230 0.23824 13 4 C 1S 0.05617 0.01810 -0.02301 -0.00060 -0.00009 14 1PX -0.29382 0.09696 -0.01799 0.03775 -0.00964 15 1PY 0.03118 -0.36578 0.03274 0.00282 -0.01824 16 1PZ 0.06615 -0.00785 -0.38200 0.31995 -0.23921 17 5 C 1S 0.01539 -0.02290 0.01425 -0.01781 0.01145 18 1PX 0.33740 -0.08958 0.02428 -0.06496 0.01388 19 1PY -0.05318 0.29477 -0.01732 0.02387 0.00045 20 1PZ 0.07343 0.03374 0.19730 0.45039 0.33996 21 6 C 1S 0.02505 0.01744 -0.00484 0.00111 -0.00213 22 1PX -0.29963 0.04372 -0.02030 0.02652 -0.01504 23 1PY 0.00516 -0.28793 0.01407 0.00068 0.00023 24 1PZ 0.03642 0.06826 0.43068 0.28086 0.30329 25 7 H 1S -0.22942 -0.15801 0.01763 0.02227 -0.00683 26 8 H 1S 0.01238 0.24662 -0.01421 0.00785 -0.00588 27 9 H 1S -0.03435 0.24669 -0.01232 0.00672 0.00244 28 10 H 1S 0.24110 -0.13960 0.01132 -0.02744 0.00649 29 11 C 1S -0.04054 -0.02696 0.01429 -0.00944 0.02121 30 1PX 0.28900 0.01103 0.04758 -0.07563 0.05191 31 1PY -0.02964 0.17844 -0.12441 0.10888 -0.11913 32 1PZ 0.10063 -0.09415 -0.32694 0.28724 -0.46106 33 12 H 1S -0.06265 0.15647 -0.04495 0.04007 -0.01551 34 13 H 1S 0.19878 -0.09397 0.03254 -0.04550 0.00776 35 14 C 1S 0.04734 -0.02222 0.03139 0.02847 -0.05106 36 1PX -0.29718 -0.01204 0.05753 0.08573 -0.05685 37 1PY -0.02679 -0.19509 0.09622 0.08590 -0.09843 38 1PZ -0.09574 -0.07029 -0.32022 -0.30781 0.47023 39 15 H 1S -0.19861 -0.11057 0.03009 0.04027 -0.00054 40 16 H 1S 0.05507 0.16551 -0.03878 -0.03116 0.01851 21 22 23 24 25 V V V V V Eigenvalues -- -0.03058 0.03837 0.03896 0.09694 0.14719 1 1 C 1S -0.00022 -0.00057 0.00163 -0.00300 0.09849 2 1PX -0.00535 -0.00287 -0.00760 0.00299 -0.01364 3 1PY 0.00118 0.00373 0.00128 -0.00040 0.34077 4 1PZ 0.32178 -0.01142 0.52965 -0.34566 -0.00558 5 2 C 1S -0.01086 -0.00805 0.00482 0.00370 0.09756 6 1PX -0.01032 -0.01850 0.01589 -0.00614 0.12478 7 1PY -0.00672 -0.00732 0.00669 -0.00103 0.21906 8 1PZ -0.35074 0.27951 -0.41156 0.35309 0.00732 9 3 C 1S 0.00831 -0.01328 -0.02543 -0.04364 0.03195 10 1PX -0.00239 -0.01720 0.00007 -0.01933 0.13941 11 1PY 0.03109 0.02488 -0.01993 -0.00901 0.46018 12 1PZ -0.24813 -0.49459 -0.15137 -0.43394 0.00333 13 4 C 1S 0.00312 0.01000 0.02652 0.03996 -0.05091 14 1PX -0.00028 -0.00917 0.00572 0.00712 -0.08773 15 1PY -0.02623 -0.02053 0.00434 -0.01131 0.44266 16 1PZ -0.24200 -0.13953 0.49665 0.43660 0.00370 17 5 C 1S -0.00983 -0.01114 0.00358 -0.00364 -0.07690 18 1PX -0.00715 -0.02837 0.00582 0.00400 -0.06706 19 1PY 0.00267 0.01503 -0.00220 -0.00408 0.19990 20 1PZ -0.35247 0.49677 -0.00716 -0.35443 -0.01194 21 6 C 1S 0.00060 -0.00174 -0.00152 0.00132 -0.09583 22 1PX -0.00591 0.00688 0.00595 -0.00670 0.03118 23 1PY 0.00150 -0.00378 0.00026 0.00124 0.34560 24 1PZ 0.31780 -0.44963 -0.28103 0.34597 0.00445 25 7 H 1S -0.00285 -0.00314 0.00158 0.00043 0.10305 26 8 H 1S 0.00640 0.00348 -0.00365 -0.00615 0.20617 27 9 H 1S 0.00490 0.00455 0.00090 0.00694 -0.20671 28 10 H 1S -0.00242 -0.00399 0.00244 -0.00128 -0.07721 29 11 C 1S -0.01838 -0.00217 0.01108 -0.00033 -0.04374 30 1PX -0.04088 -0.01516 0.04965 0.04054 0.05706 31 1PY 0.09991 0.02912 -0.08928 -0.05382 0.10581 32 1PZ 0.44853 0.13043 -0.41647 -0.24174 -0.05337 33 12 H 1S -0.00361 -0.00164 0.01774 0.02247 -0.12404 34 13 H 1S 0.01615 0.00549 -0.02818 -0.02581 0.07355 35 14 C 1S -0.04615 -0.03759 -0.01139 -0.01450 0.02834 36 1PX -0.04475 -0.05770 -0.01792 -0.05232 -0.03475 37 1PY -0.07968 -0.06851 -0.01817 -0.03597 0.10201 38 1PZ 0.44833 0.41974 0.11417 0.23971 0.04771 39 15 H 1S 0.02741 0.03867 0.01545 0.03608 -0.08842 40 16 H 1S 0.00951 0.00357 -0.00484 -0.00759 0.13373 26 27 28 29 30 V V V V V Eigenvalues -- 0.14897 0.16375 0.17283 0.18947 0.19711 1 1 C 1S -0.00733 -0.18623 -0.13198 0.19318 0.31135 2 1PX 0.14892 -0.03749 0.13618 0.30365 0.10927 3 1PY -0.04898 -0.34439 -0.34643 -0.12031 -0.01636 4 1PZ -0.00192 -0.00250 0.00321 0.00393 -0.00379 5 2 C 1S 0.14620 -0.09422 0.15701 -0.26133 -0.16444 6 1PX 0.38361 -0.13199 0.37937 0.12434 0.17878 7 1PY 0.12247 -0.08365 0.03641 -0.29258 -0.07151 8 1PZ 0.01732 0.00171 0.00502 0.00525 0.01422 9 3 C 1S -0.13751 0.37814 -0.23430 0.24385 0.26371 10 1PX 0.39131 -0.14661 0.25515 0.04354 0.28867 11 1PY 0.08521 0.35022 0.13605 -0.16180 -0.06031 12 1PZ -0.02042 -0.02129 0.01377 -0.02226 -0.04705 13 4 C 1S -0.14564 -0.36992 0.22713 0.23605 -0.22456 14 1PX 0.41465 0.13269 -0.25422 0.02359 -0.23634 15 1PY -0.13457 0.35899 0.12558 0.15965 -0.03723 16 1PZ -0.00372 0.03051 -0.01540 -0.01064 0.03495 17 5 C 1S 0.16448 0.09605 -0.15125 -0.25867 0.22918 18 1PX 0.40574 0.11806 -0.37866 0.10709 -0.21356 19 1PY -0.15187 -0.08042 0.02253 0.28804 -0.08382 20 1PZ 0.01998 -0.00259 -0.00916 -0.00192 -0.01267 21 6 C 1S 0.00967 0.18471 0.12685 0.18637 -0.30346 22 1PX 0.14486 0.03311 -0.13227 0.29218 -0.20320 23 1PY -0.00523 -0.34542 -0.35216 0.11602 -0.01656 24 1PZ -0.00088 0.00599 -0.00005 0.00584 0.00180 25 7 H 1S 0.16288 -0.06404 0.07998 0.06057 -0.16905 26 8 H 1S -0.01056 -0.00768 -0.12686 -0.09026 0.06509 27 9 H 1S 0.01944 0.00425 0.13043 -0.08633 -0.10573 28 10 H 1S 0.17755 0.05358 -0.07741 0.06282 0.08040 29 11 C 1S -0.06474 0.05551 -0.04868 -0.14912 0.17402 30 1PX 0.16020 -0.02007 -0.00632 0.11032 -0.24044 31 1PY 0.02540 0.04166 0.05085 0.18988 -0.13327 32 1PZ 0.03310 -0.04058 -0.02103 -0.04879 0.00384 33 12 H 1S 0.05981 -0.13554 -0.02814 -0.09281 -0.00582 34 13 H 1S -0.13555 0.00418 0.09962 0.11860 0.03337 35 14 C 1S -0.07468 -0.05792 0.04887 -0.15327 -0.19591 36 1PX 0.16760 0.02142 0.00013 0.13122 0.30906 37 1PY -0.03948 0.04090 0.05532 -0.19732 -0.15730 38 1PZ 0.02793 0.02382 0.02502 -0.04809 -0.00818 39 15 H 1S -0.11923 0.00026 -0.09955 0.10921 -0.06119 40 16 H 1S 0.04470 0.13265 0.03282 -0.09555 0.00081 31 32 33 34 35 V V V V V Eigenvalues -- 0.19856 0.21261 0.21640 0.22043 0.22205 1 1 C 1S -0.03109 0.34848 -0.10692 -0.09485 -0.11267 2 1PX 0.32621 -0.01781 -0.05088 -0.01281 0.27171 3 1PY 0.03429 -0.11067 0.06013 0.07920 -0.07152 4 1PZ 0.00576 0.00144 -0.00192 0.00009 0.00567 5 2 C 1S -0.24583 -0.15501 -0.11891 0.22865 -0.24365 6 1PX 0.11855 0.20041 -0.12054 0.01986 0.04407 7 1PY 0.00837 -0.11012 0.32184 -0.08220 0.14817 8 1PZ -0.00122 -0.00331 0.00198 -0.00236 -0.00108 9 3 C 1S -0.13628 -0.17378 0.11126 -0.10173 0.00535 10 1PX -0.18298 -0.24298 0.12456 0.06988 -0.05563 11 1PY 0.11387 0.10714 -0.10260 0.11763 0.02510 12 1PZ 0.02057 0.03364 -0.00687 0.01988 0.01846 13 4 C 1S -0.20949 0.16275 0.12746 -0.10570 0.02452 14 1PX -0.23948 0.23538 0.14433 0.06850 0.05714 15 1PY -0.12440 0.09999 0.11187 -0.12562 0.05247 16 1PZ 0.01811 -0.02552 -0.00132 0.01960 -0.02155 17 5 C 1S -0.18567 0.16668 -0.12068 0.24539 0.23641 18 1PX 0.06910 -0.18060 -0.12741 0.01873 -0.08133 19 1PY -0.03591 -0.08235 -0.34800 0.09586 0.13861 20 1PZ -0.00181 0.00269 0.00216 -0.00214 0.00068 21 6 C 1S -0.11445 -0.32896 -0.13928 -0.08441 0.08047 22 1PX 0.27970 0.01942 -0.04296 -0.02991 -0.25914 23 1PY -0.03692 -0.09791 -0.05544 -0.08282 -0.10095 24 1PZ 0.00700 0.00003 -0.00025 0.00032 -0.00571 25 7 H 1S 0.31698 -0.32262 0.05508 0.09042 0.25001 26 8 H 1S 0.19958 0.01272 0.38041 -0.23387 0.29965 27 9 H 1S 0.17849 -0.04928 0.40207 -0.25700 -0.28496 28 10 H 1S 0.34980 0.30526 0.08207 0.07058 -0.21214 29 11 C 1S 0.13796 -0.08753 -0.09380 -0.02667 -0.01187 30 1PX -0.28273 0.24691 0.04585 -0.29017 0.20972 31 1PY -0.15782 0.13667 0.26438 0.24099 -0.18873 32 1PZ 0.00967 -0.00254 -0.06516 -0.08430 0.07137 33 12 H 1S 0.03467 -0.04986 -0.20115 -0.21659 0.21194 34 13 H 1S 0.07666 -0.10462 0.14298 0.34481 -0.26578 35 14 C 1S 0.08587 0.09409 -0.08603 -0.03022 0.01406 36 1PX -0.21576 -0.25824 0.03295 -0.28540 -0.16560 37 1PY 0.12336 0.14242 -0.24164 -0.25661 -0.19437 38 1PZ 0.00548 0.00053 -0.05516 -0.08307 -0.05984 39 15 H 1S 0.06684 0.10344 0.14152 0.35069 0.23320 40 16 H 1S 0.04314 0.05276 -0.18380 -0.22605 -0.21462 36 37 38 39 40 V V V V V Eigenvalues -- 0.22470 0.22688 0.22954 0.23024 0.24106 1 1 C 1S -0.23678 -0.08660 -0.12996 -0.11053 -0.04600 2 1PX 0.10747 -0.32853 0.02022 0.11884 -0.11819 3 1PY 0.21412 -0.15841 0.17781 -0.02868 -0.01331 4 1PZ 0.00157 -0.00586 0.00023 0.00159 -0.00242 5 2 C 1S 0.10860 0.03555 0.14137 -0.17240 0.10254 6 1PX -0.19473 -0.07138 -0.13711 -0.06985 -0.01218 7 1PY -0.12736 0.32408 -0.10473 0.13129 0.09250 8 1PZ -0.00266 0.00152 -0.00257 0.00187 0.00009 9 3 C 1S 0.09931 -0.02501 0.14375 -0.04911 -0.01309 10 1PX -0.04038 0.11569 0.07953 -0.07226 0.19531 11 1PY -0.07241 -0.05664 -0.02142 -0.26045 -0.07459 12 1PZ -0.01664 -0.00486 -0.00002 -0.01666 0.01075 13 4 C 1S 0.10661 0.06329 0.07090 0.12573 0.02577 14 1PX -0.02627 -0.10467 0.05655 0.13241 -0.18295 15 1PY 0.05832 -0.02486 0.20256 -0.17567 -0.06307 16 1PZ -0.00591 -0.00379 -0.01803 0.01320 -0.00726 17 5 C 1S 0.09722 -0.01251 0.00864 0.21605 -0.09855 18 1PX -0.19781 0.00497 -0.16036 -0.02914 -0.00075 19 1PY 0.07211 0.33138 -0.08281 0.12957 0.09151 20 1PZ -0.00616 -0.00399 0.00127 -0.00302 -0.00245 21 6 C 1S -0.25283 0.00953 -0.20166 0.00777 0.03504 22 1PX 0.08284 0.35779 0.03329 -0.10476 0.11972 23 1PY -0.18069 -0.21098 -0.08235 -0.11121 -0.01950 24 1PZ 0.00406 0.00846 0.00056 -0.00110 0.00299 25 7 H 1S 0.32013 -0.24678 0.16718 0.14338 -0.05360 26 8 H 1S -0.17463 0.25432 -0.18954 0.20980 -0.00819 27 9 H 1S -0.11942 -0.27574 0.04597 -0.24702 0.00399 28 10 H 1S 0.29848 0.33952 0.18520 -0.03829 0.06431 29 11 C 1S 0.21097 -0.09888 -0.37848 -0.08887 0.35775 30 1PX 0.21553 -0.05265 0.03753 -0.11426 0.15904 31 1PY 0.10190 -0.11988 -0.23890 0.24627 0.02257 32 1PZ 0.00802 0.01673 0.03711 -0.06661 0.03615 33 12 H 1S -0.22676 0.18299 0.47495 -0.15651 -0.24018 34 13 H 1S -0.26312 0.07387 0.12058 0.25074 -0.38665 35 14 C 1S 0.17735 0.06060 -0.29939 -0.18090 -0.41577 36 1PX 0.21453 0.08573 -0.03045 0.10679 -0.16431 37 1PY -0.03527 -0.10810 0.04537 0.36591 0.04824 38 1PZ 0.04516 0.00141 -0.03909 0.04675 -0.07959 39 15 H 1S -0.26841 -0.07960 0.20572 -0.11591 0.42499 40 16 H 1S -0.14007 -0.14300 0.25123 0.44614 0.29966 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10711 2 1PX -0.06321 1.04431 3 1PY -0.02725 0.03618 0.99222 4 1PZ -0.00169 -0.00084 0.00099 0.99223 5 2 C 1S 0.31408 0.44436 -0.24336 0.01184 1.11298 6 1PX -0.42862 -0.43028 0.31945 -0.01761 0.01133 7 1PY 0.26465 0.32256 -0.06736 0.00446 -0.06566 8 1PZ -0.00576 -0.02036 0.00515 0.91243 -0.00087 9 3 C 1S -0.00160 -0.01832 -0.00007 -0.00370 0.27355 10 1PX 0.00322 0.01748 -0.00936 -0.00323 -0.41352 11 1PY 0.00141 0.01999 0.00604 0.00032 -0.21995 12 1PZ 0.00275 0.00388 -0.00070 0.00785 -0.02397 13 4 C 1S -0.02482 -0.01021 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0.00780 -0.00377 0.01868 0.01259 20 1PZ 0.00269 0.00074 -0.28059 -0.00088 0.00201 21 6 C 1S 0.00239 -0.01300 0.00048 -0.02454 0.01814 22 1PX 0.01036 0.00852 0.00026 -0.01055 0.00152 23 1PY -0.02152 0.02054 0.00014 0.01490 -0.02253 24 1PZ 0.00381 0.00230 -0.00152 -0.00867 -0.00194 25 7 H 1S 0.01272 -0.01268 -0.00064 0.05025 -0.06488 26 8 H 1S 0.01795 -0.79837 -0.00323 -0.01509 0.02467 27 9 H 1S 0.00044 0.00311 -0.00027 0.04039 0.00112 28 10 H 1S -0.04662 0.02900 0.00014 0.00605 -0.00641 29 11 C 1S 0.02864 0.01869 -0.00280 -0.01272 -0.00242 30 1PX -0.03481 -0.02112 -0.00679 0.00596 0.00008 31 1PY -0.02228 -0.01152 0.01600 0.02404 -0.01444 32 1PZ 0.01561 0.01102 0.07047 -0.00983 -0.00743 33 12 H 1S -0.01110 -0.00820 0.00004 0.05144 0.00204 34 13 H 1S 0.00556 0.00436 0.00181 -0.01619 -0.00077 35 14 C 1S -0.01478 0.00700 -0.00040 0.31453 0.42156 36 1PX 0.02627 0.02015 0.00380 -0.43666 -0.41860 37 1PY -0.00677 -0.00624 -0.00186 0.26478 0.32787 38 1PZ -0.00162 0.00070 0.00287 0.05909 0.06214 39 15 H 1S 0.06281 0.02844 -0.00547 -0.00900 -0.00482 40 16 H 1S -0.01793 -0.01261 0.00165 -0.00858 -0.01823 11 12 13 14 15 11 1PY 0.95237 12 1PZ -0.00406 0.95156 13 4 C 1S 0.47698 0.02643 1.08790 14 1PX 0.00945 0.00531 -0.00758 0.94833 15 1PY -0.65014 -0.03465 -0.00931 0.00310 0.95351 16 1PZ 0.03175 0.27685 0.01543 0.00587 -0.00056 17 5 C 1S -0.01512 -0.00372 0.27466 -0.41692 0.21228 18 1PX -0.02978 -0.00692 0.42403 -0.50090 0.30031 19 1PY 0.02461 0.00661 -0.23606 0.31572 -0.06968 20 1PZ -0.00222 0.00615 0.02289 -0.01844 0.01028 21 6 C 1S -0.00473 0.00089 -0.00180 0.00329 -0.00151 22 1PX -0.00979 0.00203 -0.01842 0.01759 -0.01988 23 1PY -0.01561 -0.00275 -0.00032 0.00947 0.00576 24 1PZ -0.00836 -0.07122 -0.00160 -0.00198 0.00046 25 7 H 1S -0.03320 -0.00506 0.00628 -0.00667 0.00011 26 8 H 1S 0.00308 0.00186 0.04024 0.00224 -0.05967 27 9 H 1S 0.05996 0.00546 -0.01522 0.02495 -0.00234 28 10 H 1S -0.00014 -0.00118 0.05021 -0.06521 0.03201 29 11 C 1S -0.01475 -0.00129 0.31828 0.42265 0.25816 30 1PX 0.01835 0.00157 -0.43110 -0.40562 -0.33475 31 1PY 0.02472 0.00953 -0.26935 -0.33465 -0.07117 32 1PZ -0.01647 0.01150 0.05046 0.03686 0.08833 33 12 H 1S 0.06995 0.00919 -0.00875 -0.01881 0.00439 34 13 H 1S -0.02021 -0.00707 -0.00963 -0.00620 -0.01690 35 14 C 1S -0.24280 -0.10939 -0.01265 -0.00278 0.01461 36 1PX 0.32939 -0.02797 0.00687 0.00006 -0.01954 37 1PY -0.06237 -0.16136 -0.02528 0.01258 0.02666 38 1PZ -0.10124 0.88780 -0.00849 -0.00465 0.01785 39 15 H 1S 0.01560 0.03241 -0.01568 -0.00142 0.02010 40 16 H 1S -0.00797 0.01313 0.05127 0.00318 -0.06973 16 17 18 19 20 16 1PZ 0.95946 17 5 C 1S -0.02878 1.11250 18 1PX -0.04241 0.00967 0.97854 19 1PY 0.02290 0.06607 0.00142 1.07029 20 1PZ 0.28591 -0.00268 -0.00328 0.00086 1.00485 21 6 C 1S 0.00264 0.31384 -0.42439 -0.27008 -0.00412 22 1PX 0.00433 0.44037 -0.42009 -0.32714 -0.02193 23 1PY 0.00063 0.25168 -0.32668 -0.07781 0.00189 24 1PZ 0.00467 0.00832 -0.02140 0.00475 0.91237 25 7 H 1S -0.00147 0.03960 -0.04609 -0.02969 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Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135868 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171623 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942617 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.949196 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166192 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139617 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854094 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848719 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848993 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853357 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.351625 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847509 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841895 0.000000 0.000000 0.000000 14 C 0.000000 4.357070 0.000000 0.000000 15 H 0.000000 0.000000 0.842576 0.000000 16 H 0.000000 0.000000 0.000000 0.849050 Mulliken charges: 1 1 C -0.135868 2 C -0.171623 3 C 0.057383 4 C 0.050804 5 C -0.166192 6 C -0.139617 7 H 0.145906 8 H 0.151281 9 H 0.151007 10 H 0.146643 11 C -0.351625 12 H 0.152491 13 H 0.158105 14 C -0.357070 15 H 0.157424 16 H 0.150950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010038 2 C -0.020342 3 C 0.057383 4 C 0.050804 5 C -0.015184 6 C 0.007026 11 C -0.041029 14 C -0.048696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3070 Y= 0.0264 Z= 0.3048 Tot= 0.4334 N-N= 1.867677955009D+02 E-N=-3.233936608640D+02 KE=-2.478527174446D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.089614 -1.083781 2 O -1.005693 -0.997768 3 O -0.981689 -0.978385 4 O -0.892209 -0.883512 5 O -0.834632 -0.834391 6 O -0.766120 -0.754138 7 O -0.716386 -0.712995 8 O -0.625254 -0.605683 9 O -0.599751 -0.552637 10 O -0.584392 -0.588069 11 O -0.524338 -0.504852 12 O -0.521397 -0.481101 13 O -0.500276 -0.503466 14 O -0.494365 -0.477570 15 O -0.480252 -0.465778 16 O -0.447393 -0.423817 17 O -0.427266 -0.420729 18 O -0.391978 -0.398384 19 O -0.388406 -0.390559 20 O -0.309253 -0.335019 21 V -0.030583 -0.294826 22 V 0.038365 -0.253898 23 V 0.038964 -0.251064 24 V 0.096938 -0.217230 25 V 0.147195 -0.190727 26 V 0.148972 -0.187034 27 V 0.163745 -0.201579 28 V 0.172835 -0.176418 29 V 0.189470 -0.185548 30 V 0.197114 -0.188852 31 V 0.198559 -0.200411 32 V 0.212610 -0.195438 33 V 0.216399 -0.206050 34 V 0.220434 -0.219300 35 V 0.222055 -0.214526 36 V 0.224697 -0.214646 37 V 0.226878 -0.184002 38 V 0.229537 -0.224060 39 V 0.230245 -0.201607 40 V 0.241061 -0.222210 Total kinetic energy from orbitals=-2.478527174446D+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 0.004021415 -0.007440293 0.004777008 2 6 -0.007044147 -0.004250148 -0.006161220 3 6 0.036627945 -0.014620008 0.015508610 4 6 0.025914956 0.029691699 -0.001297133 5 6 -0.008312890 -0.002080275 -0.006090505 6 6 0.002882036 0.008368765 -0.000878957 7 1 0.000138034 0.000497244 0.000273603 8 1 -0.000194106 0.000091163 0.000314849 9 1 -0.000084030 -0.000134319 0.000327663 10 1 -0.000326101 0.000030830 0.000010403 11 6 -0.023296443 -0.007466892 0.003541076 12 1 -0.000565445 -0.001428713 0.002686357 13 1 0.001896753 -0.004108704 -0.007726105 14 6 -0.040750472 0.002419744 0.011934375 15 1 0.006034494 -0.000921217 -0.012484703 16 1 0.003058002 0.001351123 -0.004735321 ------------------------------------------------------------------- Cartesian Forces: Max 0.040750472 RMS 0.011616689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030057734 RMS 0.006039667 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01300 0.01568 0.01682 0.01829 0.01899 Eigenvalues --- 0.02027 0.02086 0.02188 0.02392 0.02429 Eigenvalues --- 0.02506 0.02558 0.02846 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21998 0.22424 0.24368 0.24718 Eigenvalues --- 0.24846 0.34770 0.34800 0.34859 0.35066 Eigenvalues --- 0.35289 0.35452 0.35458 0.35548 0.35601 Eigenvalues --- 0.35670 0.36943 0.37992 0.50163 0.51274 Eigenvalues --- 0.51754 0.53408 RFO step: Lambda=-1.52044111D-02 EMin= 1.30031755D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04309198 RMS(Int)= 0.01262982 Iteration 2 RMS(Cart)= 0.01236899 RMS(Int)= 0.00383910 Iteration 3 RMS(Cart)= 0.00042899 RMS(Int)= 0.00381570 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00381570 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00381570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 -0.00476 0.00000 -0.00893 -0.00902 2.54972 R2 2.73752 0.00649 0.00000 0.01524 0.01512 2.75264 R3 2.06001 -0.00051 0.00000 -0.00141 -0.00141 2.05860 R4 2.76011 0.00657 0.00000 0.01755 0.01759 2.77770 R5 2.05905 -0.00001 0.00000 -0.00002 -0.00002 2.05903 R6 2.75962 0.01817 0.00000 0.04829 0.04842 2.80803 R7 2.59702 -0.03006 0.00000 -0.05816 -0.05816 2.53886 R8 2.75835 0.00694 0.00000 0.01853 0.01861 2.77696 R9 2.58601 -0.02423 0.00000 -0.04590 -0.04590 2.54011 R10 2.55790 -0.00383 0.00000 -0.00721 -0.00725 2.55065 R11 2.06051 -0.00023 0.00000 -0.00064 -0.00064 2.05987 R12 2.05568 0.00026 0.00000 0.00072 0.00072 2.05639 R13 2.04710 -0.00256 0.00000 -0.00690 -0.00690 2.04020 R14 2.04948 -0.00428 0.00000 -0.01157 -0.01157 2.03790 R15 2.04794 -0.00370 0.00000 -0.00997 -0.00997 2.03797 R16 2.04601 -0.00202 0.00000 -0.00544 -0.00544 2.04057 A1 2.10862 0.00116 0.00000 0.00149 0.00138 2.11000 A2 2.12096 -0.00048 0.00000 -0.00012 -0.00012 2.12084 A3 2.05360 -0.00068 0.00000 -0.00130 -0.00129 2.05230 A4 2.12233 0.00113 0.00000 0.00376 0.00383 2.12616 A5 2.11814 -0.00055 0.00000 -0.00181 -0.00188 2.11626 A6 2.04271 -0.00058 0.00000 -0.00196 -0.00203 2.04068 A7 2.05205 -0.00200 0.00000 -0.00478 -0.00473 2.04732 A8 2.10221 -0.00358 0.00000 -0.01297 -0.01339 2.08883 A9 2.12211 0.00573 0.00000 0.02230 0.02191 2.14402 A10 2.06086 -0.00372 0.00000 -0.01046 -0.01076 2.05010 A11 2.11244 0.00770 0.00000 0.03054 0.02976 2.14220 A12 2.10314 -0.00374 0.00000 -0.01284 -0.01370 2.08943 A13 2.12378 0.00083 0.00000 0.00270 0.00288 2.12666 A14 2.04140 -0.00045 0.00000 -0.00157 -0.00166 2.03974 A15 2.11795 -0.00038 0.00000 -0.00117 -0.00126 2.11669 A16 2.09827 0.00263 0.00000 0.00786 0.00780 2.10606 A17 2.05757 -0.00136 0.00000 -0.00414 -0.00416 2.05342 A18 2.12732 -0.00127 0.00000 -0.00362 -0.00364 2.12368 A19 2.13292 0.00096 0.00000 0.00892 0.00688 2.13980 A20 2.16415 -0.00072 0.00000 -0.00062 -0.00266 2.16149 A21 1.97858 0.00031 0.00000 0.00528 0.00324 1.98182 A22 2.14315 0.00292 0.00000 0.04449 0.02595 2.16910 A23 2.11784 0.00239 0.00000 0.04154 0.02300 2.14084 A24 1.96306 -0.00020 0.00000 0.02857 0.01003 1.97309 D1 0.01462 -0.00042 0.00000 -0.00819 -0.00802 0.00660 D2 -3.12856 -0.00084 0.00000 -0.02072 -0.02064 3.13399 D3 -3.13229 0.00016 0.00000 0.00697 0.00708 -3.12522 D4 0.00771 -0.00026 0.00000 -0.00556 -0.00554 0.00217 D5 -0.00168 -0.00003 0.00000 0.00014 0.00021 -0.00147 D6 3.13255 0.00056 0.00000 0.01515 0.01507 -3.13557 D7 -3.13815 -0.00059 0.00000 -0.01446 -0.01432 3.13072 D8 -0.00392 0.00000 0.00000 0.00055 0.00054 -0.00338 D9 -0.00282 0.00023 0.00000 0.00114 0.00091 -0.00191 D10 -3.02120 -0.00149 0.00000 -0.04152 -0.04134 -3.06254 D11 3.14029 0.00063 0.00000 0.01316 0.01301 -3.12988 D12 0.12192 -0.00108 0.00000 -0.02950 -0.02924 0.09268 D13 -0.02057 0.00046 0.00000 0.01328 0.01323 -0.00734 D14 -3.03820 -0.00139 0.00000 -0.05186 -0.05256 -3.09075 D15 2.99632 0.00149 0.00000 0.05379 0.05420 3.05053 D16 -0.02131 -0.00036 0.00000 -0.01135 -0.01158 -0.03289 D17 -2.79865 -0.01089 0.00000 -0.25022 -0.25022 -3.04887 D18 -0.04717 0.00524 0.00000 0.11933 0.11961 0.07243 D19 0.47119 -0.01209 0.00000 -0.29255 -0.29283 0.17836 D20 -3.06052 0.00405 0.00000 0.07700 0.07701 -2.98352 D21 0.03406 -0.00092 0.00000 -0.02171 -0.02142 0.01264 D22 -3.11821 -0.00108 0.00000 -0.02562 -0.02526 3.13972 D23 3.05238 0.00176 0.00000 0.04628 0.04551 3.09789 D24 -0.09989 0.00160 0.00000 0.04237 0.04168 -0.05822 D25 2.90594 0.00246 0.00000 0.07145 0.07170 2.97765 D26 -0.37604 0.00761 0.00000 0.19788 0.19816 -0.17788 D27 -0.10869 0.00054 0.00000 0.00446 0.00419 -0.10451 D28 2.89251 0.00569 0.00000 0.13090 0.13064 3.02315 D29 -0.02314 0.00063 0.00000 0.01488 0.01472 -0.00842 D30 3.12611 0.00002 0.00000 -0.00074 -0.00075 3.12537 D31 3.12960 0.00080 0.00000 0.01896 0.01872 -3.13487 D32 -0.00433 0.00018 0.00000 0.00334 0.00325 -0.00108 Item Value Threshold Converged? Maximum Force 0.030058 0.000450 NO RMS Force 0.006040 0.000300 NO Maximum Displacement 0.206472 0.001800 NO RMS Displacement 0.051206 0.001200 NO Predicted change in Energy=-9.751660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501210 -1.175307 -0.233821 2 6 0 -1.429988 -1.406904 0.553152 3 6 0 -0.478655 -0.341568 0.900458 4 6 0 -0.739604 1.012423 0.346694 5 6 0 -1.921272 1.177576 -0.511108 6 6 0 -2.754225 0.150506 -0.781529 7 1 0 -3.211421 -1.965089 -0.475808 8 1 0 -1.238968 -2.394614 0.971663 9 1 0 -2.104495 2.175079 -0.910603 10 1 0 -3.636722 0.279382 -1.405037 11 6 0 0.088927 2.051773 0.546899 12 1 0 -0.020673 2.991590 0.026967 13 1 0 0.912679 2.037821 1.242750 14 6 0 0.622089 -0.638357 1.611294 15 1 0 1.325036 0.093504 1.976386 16 1 0 0.880479 -1.648906 1.890661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349252 0.000000 3 C 2.464231 1.469897 0.000000 4 C 2.868172 2.524361 1.485948 0.000000 5 C 2.439113 2.837877 2.526155 1.469502 0.000000 6 C 1.456634 2.441415 2.872184 2.464647 1.349744 7 H 1.089364 2.131627 3.463804 3.956256 3.397362 8 H 2.129120 1.089591 2.190466 3.499693 3.927427 9 H 3.441003 3.927868 3.500973 2.189861 1.090037 10 H 2.185693 3.398197 3.959075 3.463986 2.132751 11 C 4.210982 3.777511 2.485002 1.344170 2.434029 12 H 4.856346 4.648633 3.476014 2.129833 2.681874 13 H 4.915190 4.222531 2.777493 2.141121 3.441993 14 C 3.667118 2.433382 1.343506 2.485658 3.777682 15 H 4.597288 3.444848 2.144810 2.786225 4.230999 16 H 4.021634 2.680625 2.129995 3.477237 4.648366 6 7 8 9 10 6 C 0.000000 7 H 2.185918 0.000000 8 H 3.441994 2.483996 0.000000 9 H 2.130188 4.307589 5.017385 0.000000 10 H 1.088196 2.466171 4.306759 2.487137 0.000000 11 C 3.669202 5.298434 4.659837 2.636402 4.564195 12 H 4.024640 5.916276 5.602489 2.426529 4.741573 13 H 4.594110 5.998744 4.934527 3.709327 5.549769 14 C 4.212767 4.562018 2.637631 4.659361 5.298864 15 H 4.924401 5.552523 3.711377 4.942605 6.007297 16 H 4.856909 4.737488 2.427487 5.601787 5.914814 11 12 13 14 15 11 C 0.000000 12 H 1.079628 0.000000 13 H 1.078412 1.805256 0.000000 14 C 2.941768 4.012449 2.717020 0.000000 15 H 2.721437 3.743003 2.118639 1.078447 0.000000 16 H 4.015878 5.081302 3.743366 1.079825 1.800271 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.843290 -0.730216 -0.004677 2 6 0 -0.683726 -1.419739 0.016519 3 6 0 0.620541 -0.742229 0.038077 4 6 0 0.616899 0.743707 0.033160 5 6 0 -0.688247 1.418071 -0.002395 6 6 0 -1.847211 0.726374 -0.015285 7 1 0 -2.807421 -1.237331 -0.005393 8 1 0 -0.674053 -2.509182 0.031634 9 1 0 -0.679684 2.508074 -0.003892 10 1 0 -2.812440 1.228743 -0.026602 11 6 0 1.745153 1.473291 -0.006126 12 1 0 1.741696 2.542156 -0.158160 13 1 0 2.732765 1.059437 0.121621 14 6 0 1.748658 -1.468348 -0.033409 15 1 0 2.741846 -1.058240 0.058454 16 1 0 1.744621 -2.539125 -0.172843 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2115535 2.3660536 1.3632863 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7394166740 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\xylylene_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000024 -0.000228 0.003476 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.889065411697E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000952848 -0.001678044 0.001641323 2 6 -0.004615423 0.000264190 -0.002458687 3 6 0.003002789 0.000040922 -0.002065942 4 6 0.002618477 0.000777015 0.000345661 5 6 -0.003899064 -0.003577696 -0.002079478 6 6 0.001521141 0.002676888 0.000526163 7 1 0.000002770 0.000490446 -0.000567915 8 1 0.000508625 0.000116442 0.000125066 9 1 0.000453902 -0.000049782 0.000161728 10 1 -0.000154624 -0.000536374 -0.000213258 11 6 -0.001732233 0.000687741 0.001300699 12 1 -0.000658930 0.001506249 0.002323539 13 1 0.002111247 -0.000761990 -0.001955588 14 6 -0.001055892 -0.000407506 0.002984368 15 1 0.001386409 0.000283038 -0.002419046 16 1 -0.000442042 0.000168462 0.002351368 ------------------------------------------------------------------- Cartesian Forces: Max 0.004615423 RMS 0.001732957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003039922 RMS 0.001165864 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.76D-03 DEPred=-9.75D-03 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 5.0454D-01 1.5234D+00 Trust test= 8.98D-01 RLast= 5.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01300 0.01523 0.01670 0.01824 0.01862 Eigenvalues --- 0.02027 0.02086 0.02185 0.02187 0.02393 Eigenvalues --- 0.02468 0.02501 0.03596 0.15948 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16064 0.21988 0.22368 0.24407 0.24901 Eigenvalues --- 0.25226 0.34098 0.34771 0.34802 0.34859 Eigenvalues --- 0.35067 0.35467 0.35474 0.35559 0.35610 Eigenvalues --- 0.35680 0.37034 0.37839 0.49948 0.51121 Eigenvalues --- 0.51805 0.53563 RFO step: Lambda=-2.20294884D-03 EMin= 1.30043794D-02 Quartic linear search produced a step of 0.17188. Iteration 1 RMS(Cart)= 0.04844093 RMS(Int)= 0.00273116 Iteration 2 RMS(Cart)= 0.00299848 RMS(Int)= 0.00070045 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00070042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54972 -0.00186 -0.00155 -0.00349 -0.00513 2.54458 R2 2.75264 -0.00004 0.00260 -0.00116 0.00120 2.75384 R3 2.05860 -0.00023 -0.00024 -0.00068 -0.00092 2.05768 R4 2.77770 0.00269 0.00302 0.00741 0.01056 2.78827 R5 2.05903 0.00003 0.00000 0.00011 0.00010 2.05913 R6 2.80803 0.00050 0.00832 -0.00121 0.00734 2.81538 R7 2.53886 0.00144 -0.01000 0.00671 -0.00328 2.53557 R8 2.77696 0.00271 0.00320 0.00741 0.01068 2.78764 R9 2.54011 0.00118 -0.00789 0.00534 -0.00255 2.53756 R10 2.55065 -0.00231 -0.00125 -0.00455 -0.00594 2.54471 R11 2.05987 -0.00018 -0.00011 -0.00056 -0.00067 2.05920 R12 2.05639 0.00018 0.00012 0.00056 0.00069 2.05708 R13 2.04020 0.00026 -0.00119 0.00126 0.00007 2.04027 R14 2.03790 0.00036 -0.00199 0.00187 -0.00012 2.03779 R15 2.03797 0.00028 -0.00171 0.00150 -0.00021 2.03776 R16 2.04057 0.00034 -0.00093 0.00144 0.00051 2.04108 A1 2.11000 -0.00032 0.00024 -0.00270 -0.00257 2.10743 A2 2.12084 0.00080 -0.00002 0.00594 0.00596 2.12681 A3 2.05230 -0.00049 -0.00022 -0.00322 -0.00339 2.04891 A4 2.12616 0.00107 0.00066 0.00475 0.00564 2.13180 A5 2.11626 -0.00001 -0.00032 0.00146 0.00099 2.11725 A6 2.04068 -0.00106 -0.00035 -0.00605 -0.00655 2.03413 A7 2.04732 -0.00087 -0.00081 -0.00223 -0.00353 2.04379 A8 2.08883 0.00145 -0.00230 0.00954 0.00582 2.09465 A9 2.14402 -0.00048 0.00377 -0.00163 0.00072 2.14474 A10 2.05010 -0.00127 -0.00185 -0.00466 -0.00653 2.04357 A11 2.14220 -0.00014 0.00511 -0.00159 0.00267 2.14487 A12 2.08943 0.00146 -0.00236 0.00852 0.00531 2.09474 A13 2.12666 0.00111 0.00049 0.00499 0.00563 2.13229 A14 2.03974 -0.00099 -0.00029 -0.00558 -0.00595 2.03380 A15 2.11669 -0.00012 -0.00022 0.00067 0.00037 2.11706 A16 2.10606 0.00027 0.00134 -0.00003 0.00114 2.10720 A17 2.05342 -0.00068 -0.00071 -0.00387 -0.00451 2.04891 A18 2.12368 0.00041 -0.00063 0.00388 0.00332 2.12700 A19 2.13980 0.00138 0.00118 0.00953 0.01033 2.15013 A20 2.16149 -0.00042 -0.00046 -0.00267 -0.00350 2.15798 A21 1.98182 -0.00096 0.00056 -0.00694 -0.00676 1.97507 A22 2.16910 -0.00113 0.00446 -0.00886 -0.00749 2.16161 A23 2.14084 0.00136 0.00395 0.00917 0.01004 2.15088 A24 1.97309 -0.00023 0.00172 -0.00104 -0.00240 1.97069 D1 0.00660 -0.00043 -0.00138 -0.01844 -0.01980 -0.01320 D2 3.13399 -0.00020 -0.00355 -0.00434 -0.00785 3.12614 D3 -3.12522 -0.00042 0.00122 -0.02023 -0.01902 3.13895 D4 0.00217 -0.00020 -0.00095 -0.00613 -0.00707 -0.00490 D5 -0.00147 -0.00006 0.00004 -0.00389 -0.00385 -0.00532 D6 -3.13557 0.00004 0.00259 -0.00055 0.00200 -3.13356 D7 3.13072 -0.00006 -0.00246 -0.00212 -0.00455 3.12617 D8 -0.00338 0.00004 0.00009 0.00122 0.00130 -0.00207 D9 -0.00191 0.00057 0.00016 0.02825 0.02838 0.02647 D10 -3.06254 -0.00080 -0.00711 -0.04771 -0.05478 -3.11732 D11 -3.12988 0.00034 0.00224 0.01468 0.01691 -3.11297 D12 0.09268 -0.00103 -0.00503 -0.06128 -0.06625 0.02643 D13 -0.00734 -0.00023 0.00227 -0.01666 -0.01434 -0.02167 D14 -3.09075 -0.00126 -0.00903 -0.06230 -0.07125 3.12119 D15 3.05053 0.00129 0.00932 0.06246 0.07166 3.12219 D16 -0.03289 0.00026 -0.00199 0.01682 0.01475 -0.01814 D17 -3.04887 -0.00160 -0.04301 -0.01562 -0.05850 -3.10737 D18 0.07243 -0.00120 0.02056 -0.06360 -0.04289 0.02954 D19 0.17836 -0.00304 -0.05033 -0.09599 -0.14647 0.03189 D20 -2.98352 -0.00264 0.01324 -0.14396 -0.13086 -3.11438 D21 0.01264 -0.00023 -0.00368 -0.00418 -0.00776 0.00488 D22 3.13972 -0.00012 -0.00434 0.00216 -0.00208 3.13763 D23 3.09789 0.00071 0.00782 0.03970 0.04736 -3.13794 D24 -0.05822 0.00083 0.00716 0.04604 0.05303 -0.00518 D25 2.97765 0.00270 0.01232 0.11227 0.12475 3.10240 D26 -0.17788 0.00298 0.03406 0.10464 0.13887 -0.03901 D27 -0.10451 0.00174 0.00072 0.06606 0.06662 -0.03789 D28 3.02315 0.00201 0.02246 0.05844 0.08073 3.10388 D29 -0.00842 0.00039 0.00253 0.01508 0.01758 0.00916 D30 3.12537 0.00028 -0.00013 0.01157 0.01143 3.13679 D31 -3.13487 0.00028 0.00322 0.00851 0.01169 -3.12318 D32 -0.00108 0.00017 0.00056 0.00501 0.00554 0.00446 Item Value Threshold Converged? Maximum Force 0.003040 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.202857 0.001800 NO RMS Displacement 0.048306 0.001200 NO Predicted change in Energy=-1.415991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.503815 -1.178254 -0.237198 2 6 0 -1.429430 -1.410058 0.540697 3 6 0 -0.450284 -0.354045 0.861901 4 6 0 -0.715093 1.006180 0.314844 5 6 0 -1.917970 1.170736 -0.523067 6 6 0 -2.753425 0.148105 -0.786839 7 1 0 -3.222232 -1.961714 -0.473244 8 1 0 -1.241637 -2.394630 0.968108 9 1 0 -2.104934 2.170062 -0.915237 10 1 0 -3.642151 0.276107 -1.402258 11 6 0 0.086267 2.056901 0.553533 12 1 0 -0.081573 3.036256 0.131192 13 1 0 0.960153 2.010785 1.183640 14 6 0 0.620323 -0.639144 1.618777 15 1 0 1.357051 0.089965 1.916160 16 1 0 0.830729 -1.628344 1.998008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346536 0.000000 3 C 2.470694 1.475487 0.000000 4 C 2.876809 2.529722 1.489835 0.000000 5 C 2.437763 2.833860 2.529268 1.475156 0.000000 6 C 1.457271 2.437865 2.876622 2.470788 1.346601 7 H 1.088875 2.132262 3.471441 3.964243 3.393497 8 H 2.127305 1.089646 2.191234 3.502786 3.923374 9 H 3.439486 3.923431 3.502457 2.190749 1.089682 10 H 2.183653 3.393282 3.963776 3.471184 2.132168 11 C 4.219006 3.783822 2.489105 1.342820 2.441582 12 H 4.874942 4.664131 3.487696 2.134545 2.698253 13 H 4.918112 4.222043 2.772232 2.137870 3.449946 14 C 3.673625 2.440912 1.341768 2.488105 3.782339 15 H 4.599089 3.450572 2.138941 2.774427 4.224175 16 H 4.039543 2.698095 2.134378 3.487596 4.663262 6 7 8 9 10 6 C 0.000000 7 H 2.183909 0.000000 8 H 3.439599 2.487503 0.000000 9 H 2.127284 4.302939 5.012852 0.000000 10 H 1.088559 2.459114 4.302783 2.487427 0.000000 11 C 3.674772 5.305629 4.663833 2.640351 4.571373 12 H 4.040172 5.933699 5.616111 2.437067 4.758950 13 H 4.598155 6.001530 4.929707 3.718254 5.556724 14 C 4.217692 4.570664 2.640453 4.662606 5.304057 15 H 4.919918 5.557740 3.718225 4.932439 6.003214 16 H 4.874146 4.758646 2.437742 5.615425 5.932571 11 12 13 14 15 11 C 0.000000 12 H 1.079665 0.000000 13 H 1.078350 1.801231 0.000000 14 C 2.947647 4.026678 2.706834 0.000000 15 H 2.709333 3.733147 2.093720 1.078335 0.000000 16 H 4.027625 5.106446 3.731381 1.080094 1.798972 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.848508 -0.727734 0.002893 2 6 0 -0.691616 -1.416654 0.015087 3 6 0 0.622121 -0.745179 -0.001647 4 6 0 0.622952 0.744651 0.002121 5 6 0 -0.689981 1.417126 -0.006211 6 6 0 -1.847753 0.729468 -0.011228 7 1 0 -2.815528 -1.228154 0.012899 8 1 0 -0.681488 -2.505966 0.040084 9 1 0 -0.678760 2.506729 0.000485 10 1 0 -2.813983 1.230824 -0.012934 11 6 0 1.750894 1.473232 0.011150 12 1 0 1.757780 2.552382 -0.021483 13 1 0 2.739220 1.043773 0.051378 14 6 0 1.748408 -1.474282 -0.016751 15 1 0 2.739323 -1.049345 0.001223 16 1 0 1.754325 -2.554013 -0.044142 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2099767 2.3569554 1.3591787 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6335335800 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\xylylene_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000016 0.000913 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.874173278710E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240432 -0.000460403 0.000303865 2 6 0.001107218 0.000955975 -0.000553697 3 6 -0.003373901 0.001018532 -0.001013292 4 6 -0.001524797 -0.001835488 -0.000289202 5 6 0.001072025 -0.000456773 0.000365172 6 6 -0.000359517 0.000473360 0.000234395 7 1 -0.000068911 0.000102061 -0.000175707 8 1 0.000560508 0.000013727 0.000055965 9 1 0.000559970 0.000183538 -0.000132929 10 1 -0.000047402 -0.000213413 -0.000257447 11 6 -0.000271352 0.000132643 -0.000170373 12 1 -0.000175010 0.000324422 0.000750163 13 1 0.001098803 -0.000007409 -0.000202160 14 6 0.000842662 -0.000858428 0.001176437 15 1 0.000943681 0.000421662 -0.000520967 16 1 -0.000123546 0.000205992 0.000429776 ------------------------------------------------------------------- Cartesian Forces: Max 0.003373901 RMS 0.000806947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001987968 RMS 0.000530877 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.49D-03 DEPred=-1.42D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 8.4853D-01 1.0237D+00 Trust test= 1.05D+00 RLast= 3.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01301 0.01502 0.01672 0.01773 0.01836 Eigenvalues --- 0.02029 0.02074 0.02098 0.02188 0.02410 Eigenvalues --- 0.02465 0.02501 0.03589 0.15828 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16054 0.21989 0.22404 0.24438 0.24997 Eigenvalues --- 0.25159 0.34771 0.34797 0.34857 0.35051 Eigenvalues --- 0.35252 0.35466 0.35471 0.35575 0.35618 Eigenvalues --- 0.35701 0.37252 0.37839 0.49873 0.51112 Eigenvalues --- 0.51802 0.53507 RFO step: Lambda=-1.96546064D-04 EMin= 1.30081623D-02 Quartic linear search produced a step of 0.17707. Iteration 1 RMS(Cart)= 0.01533145 RMS(Int)= 0.00025338 Iteration 2 RMS(Cart)= 0.00025635 RMS(Int)= 0.00005104 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54458 0.00030 -0.00091 0.00113 0.00020 2.54479 R2 2.75384 0.00036 0.00021 0.00138 0.00156 2.75540 R3 2.05768 0.00001 -0.00016 0.00011 -0.00006 2.05762 R4 2.78827 -0.00142 0.00187 -0.00545 -0.00357 2.78470 R5 2.05913 0.00011 0.00002 0.00035 0.00037 2.05950 R6 2.81538 -0.00181 0.00130 -0.00631 -0.00498 2.81040 R7 2.53557 0.00199 -0.00058 0.00448 0.00390 2.53948 R8 2.78764 -0.00129 0.00189 -0.00503 -0.00313 2.78452 R9 2.53756 0.00081 -0.00045 0.00171 0.00126 2.53882 R10 2.54471 0.00024 -0.00105 0.00108 0.00001 2.54472 R11 2.05920 0.00012 -0.00012 0.00046 0.00034 2.05954 R12 2.05708 0.00016 0.00012 0.00048 0.00060 2.05768 R13 2.04027 0.00003 0.00001 0.00003 0.00004 2.04032 R14 2.03779 0.00077 -0.00002 0.00248 0.00246 2.04025 R15 2.03776 0.00079 -0.00004 0.00254 0.00250 2.04026 R16 2.04108 -0.00006 0.00009 -0.00029 -0.00020 2.04088 A1 2.10743 -0.00039 -0.00046 -0.00104 -0.00152 2.10590 A2 2.12681 0.00040 0.00106 0.00164 0.00269 2.12949 A3 2.04891 -0.00001 -0.00060 -0.00050 -0.00112 2.04779 A4 2.13180 0.00003 0.00100 -0.00020 0.00083 2.13263 A5 2.11725 0.00049 0.00017 0.00349 0.00364 2.12089 A6 2.03413 -0.00052 -0.00116 -0.00329 -0.00447 2.02966 A7 2.04379 0.00036 -0.00063 0.00146 0.00072 2.04451 A8 2.09465 0.00034 0.00103 0.00138 0.00216 2.09682 A9 2.14474 -0.00070 0.00013 -0.00279 -0.00290 2.14184 A10 2.04357 0.00045 -0.00116 0.00205 0.00090 2.04446 A11 2.14487 -0.00075 0.00047 -0.00321 -0.00286 2.14201 A12 2.09474 0.00030 0.00094 0.00115 0.00197 2.09671 A13 2.13229 -0.00005 0.00100 -0.00063 0.00039 2.13268 A14 2.03380 -0.00045 -0.00105 -0.00288 -0.00397 2.02983 A15 2.11706 0.00050 0.00007 0.00358 0.00361 2.12068 A16 2.10720 -0.00039 0.00020 -0.00128 -0.00113 2.10607 A17 2.04891 0.00001 -0.00080 -0.00029 -0.00112 2.04778 A18 2.12700 0.00038 0.00059 0.00178 0.00233 2.12934 A19 2.15013 0.00028 0.00183 0.00117 0.00300 2.15313 A20 2.15798 0.00009 -0.00062 0.00092 0.00029 2.15828 A21 1.97507 -0.00037 -0.00120 -0.00209 -0.00329 1.97178 A22 2.16161 -0.00022 -0.00133 -0.00088 -0.00225 2.15936 A23 2.15088 0.00027 0.00178 0.00114 0.00287 2.15375 A24 1.97069 -0.00005 -0.00042 -0.00021 -0.00067 1.97002 D1 -0.01320 0.00016 -0.00351 0.01199 0.00849 -0.00471 D2 3.12614 0.00019 -0.00139 0.01229 0.01092 3.13705 D3 3.13895 -0.00002 -0.00337 0.00040 -0.00298 3.13597 D4 -0.00490 0.00001 -0.00125 0.00070 -0.00055 -0.00545 D5 -0.00532 0.00003 -0.00068 0.00192 0.00123 -0.00409 D6 -3.13356 -0.00023 0.00035 -0.01488 -0.01452 3.13510 D7 3.12617 0.00020 -0.00081 0.01303 0.01221 3.13837 D8 -0.00207 -0.00006 0.00023 -0.00378 -0.00355 -0.00562 D9 0.02647 -0.00021 0.00502 -0.01676 -0.01175 0.01472 D10 -3.11732 0.00002 -0.00970 0.00681 -0.00289 -3.12021 D11 -3.11297 -0.00024 0.00299 -0.01706 -0.01407 -3.12703 D12 0.02643 -0.00001 -0.01173 0.00651 -0.00521 0.02122 D13 -0.02167 0.00010 -0.00254 0.00828 0.00574 -0.01593 D14 3.12119 0.00015 -0.01262 0.01678 0.00420 3.12538 D15 3.12219 -0.00014 0.01269 -0.01604 -0.00337 3.11882 D16 -0.01814 -0.00009 0.00261 -0.00753 -0.00492 -0.02306 D17 -3.10737 -0.00084 -0.01036 -0.03660 -0.04694 3.12888 D18 0.02954 -0.00052 -0.00759 -0.02254 -0.03011 -0.00057 D19 0.03189 -0.00059 -0.02594 -0.01161 -0.03756 -0.00567 D20 -3.11438 -0.00027 -0.02317 0.00245 -0.02074 -3.13512 D21 0.00488 0.00006 -0.00137 0.00469 0.00334 0.00822 D22 3.13763 0.00021 -0.00037 0.01245 0.01207 -3.13348 D23 -3.13794 0.00001 0.00839 -0.00356 0.00484 -3.13310 D24 -0.00518 0.00016 0.00939 0.00420 0.01357 0.00839 D25 3.10240 0.00063 0.02209 0.01659 0.03870 3.14110 D26 -0.03901 0.00063 0.02459 0.01538 0.03999 0.00098 D27 -0.03789 0.00069 0.01180 0.02533 0.03711 -0.00078 D28 3.10388 0.00068 0.01430 0.02412 0.03840 -3.14091 D29 0.00916 -0.00014 0.00311 -0.01026 -0.00714 0.00202 D30 3.13679 0.00013 0.00202 0.00730 0.00933 -3.13706 D31 -3.12318 -0.00028 0.00207 -0.01835 -0.01629 -3.13947 D32 0.00446 -0.00001 0.00098 -0.00079 0.00018 0.00464 Item Value Threshold Converged? Maximum Force 0.001988 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.062144 0.001800 NO RMS Displacement 0.015323 0.001200 NO Predicted change in Energy=-1.335007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508009 -1.178306 -0.234627 2 6 0 -1.430998 -1.409301 0.540059 3 6 0 -0.457125 -0.352472 0.865909 4 6 0 -0.719159 1.004424 0.316425 5 6 0 -1.918767 1.169453 -0.523167 6 6 0 -2.757807 0.149011 -0.784056 7 1 0 -3.223024 -1.962667 -0.477763 8 1 0 -1.233029 -2.394719 0.961379 9 1 0 -2.093368 2.167353 -0.925052 10 1 0 -3.641215 0.273497 -1.408350 11 6 0 0.084577 2.053541 0.557918 12 1 0 -0.095505 3.042574 0.164077 13 1 0 0.976768 1.997004 1.163266 14 6 0 0.616685 -0.634612 1.623020 15 1 0 1.371202 0.091044 1.887201 16 1 0 0.820753 -1.616916 2.022778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346644 0.000000 3 C 2.469678 1.473599 0.000000 4 C 2.875405 2.526420 1.487199 0.000000 5 C 2.437711 2.831667 2.526299 1.473503 0.000000 6 C 1.458096 2.437630 2.875241 2.469590 1.346607 7 H 1.088845 2.133901 3.471078 3.962790 3.393128 8 H 2.129710 1.089840 2.186759 3.497742 3.921407 9 H 3.441228 3.921445 3.497763 2.186805 1.089863 10 H 2.183922 3.393106 3.962641 3.470954 2.133803 11 C 4.218348 3.780021 2.485396 1.343486 2.442078 12 H 4.878009 4.663056 3.485638 2.136869 2.702808 13 H 4.917354 4.217657 2.768484 2.139748 3.451525 14 C 3.675619 2.442530 1.343833 2.485581 3.780118 15 H 4.600183 3.452267 2.140682 2.769694 4.218618 16 H 4.045851 2.704060 2.137788 3.486315 4.663760 6 7 8 9 10 6 C 0.000000 7 H 2.183902 0.000000 8 H 3.441229 2.493568 0.000000 9 H 2.129568 4.305026 5.011118 0.000000 10 H 1.088876 2.457907 4.305155 2.493211 0.000000 11 C 3.675224 5.304977 4.656810 2.637346 4.573433 12 H 4.044689 5.936815 5.611934 2.437964 4.765750 13 H 4.599369 6.000852 4.920486 3.716965 5.559628 14 C 4.218445 4.573881 2.637648 4.657045 5.305053 15 H 4.918098 5.560368 3.717281 4.921693 6.001522 16 H 4.878822 4.767009 2.439173 5.612708 5.937631 11 12 13 14 15 11 C 0.000000 12 H 1.079689 0.000000 13 H 1.079652 1.800380 0.000000 14 C 2.940025 4.019630 2.695632 0.000000 15 H 2.696996 3.719128 2.076617 1.079659 0.000000 16 H 4.019953 5.099524 3.717999 1.079987 1.799584 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.849050 -0.729390 0.004723 2 6 0 -0.690577 -1.415924 0.012492 3 6 0 0.620587 -0.743434 0.002453 4 6 0 0.620315 0.743765 0.002618 5 6 0 -0.691036 1.415668 -0.008081 6 6 0 -1.849204 0.728648 -0.008309 7 1 0 -2.816302 -1.229391 0.006988 8 1 0 -0.674126 -2.505550 0.026472 9 1 0 -0.675239 2.505389 -0.015759 10 1 0 -2.816566 1.228363 -0.020416 11 6 0 1.750345 1.470329 0.012301 12 1 0 1.762159 2.549953 0.012076 13 1 0 2.739658 1.038066 0.019781 14 6 0 1.751219 -1.469578 -0.014091 15 1 0 2.740619 -1.037867 -0.033542 16 1 0 1.764203 -2.549469 -0.020235 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2194765 2.3549815 1.3601827 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6692251075 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\xylylene_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000002 -0.000378 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872974967077E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060177 -0.000077736 -0.000090394 2 6 0.000112886 0.000108900 0.000418876 3 6 0.000324296 -0.000268791 0.000011014 4 6 -0.000266902 -0.000020203 0.000067088 5 6 0.000169551 0.000189443 0.000067766 6 6 -0.000027968 -0.000108164 -0.000299683 7 1 0.000000482 0.000085409 0.000093927 8 1 0.000037273 -0.000145709 -0.000071334 9 1 -0.000035832 0.000081415 -0.000074752 10 1 -0.000013922 0.000011591 0.000178921 11 6 -0.000057422 0.000179186 -0.000221740 12 1 0.000032029 -0.000061582 0.000066474 13 1 0.000097211 0.000070751 0.000143612 14 6 0.000085242 -0.000518404 -0.000678213 15 1 -0.000135265 0.000216982 0.000285325 16 1 -0.000261483 0.000256911 0.000103111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678213 RMS 0.000198402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402828 RMS 0.000120197 Search for a local minimum. Step number 4 out of a maximum of 82 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 2 3 4 DE= -1.20D-04 DEPred=-1.34D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.4270D+00 3.4099D-01 Trust test= 8.98D-01 RLast= 1.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01301 0.01388 0.01670 0.01806 0.01851 Eigenvalues --- 0.02034 0.02082 0.02127 0.02196 0.02424 Eigenvalues --- 0.02463 0.02509 0.03901 0.15817 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16075 0.21991 0.22428 0.24441 0.24996 Eigenvalues --- 0.25321 0.34757 0.34796 0.34848 0.35023 Eigenvalues --- 0.35254 0.35449 0.35485 0.35523 0.35613 Eigenvalues --- 0.35726 0.37192 0.37878 0.50130 0.51130 Eigenvalues --- 0.51798 0.53589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.26056936D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91199 0.08801 Iteration 1 RMS(Cart)= 0.00281839 RMS(Int)= 0.00001166 Iteration 2 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54479 0.00011 -0.00002 0.00022 0.00020 2.54499 R2 2.75540 0.00010 -0.00014 0.00054 0.00040 2.75580 R3 2.05762 -0.00008 0.00001 -0.00022 -0.00022 2.05740 R4 2.78470 -0.00015 0.00031 -0.00088 -0.00056 2.78414 R5 2.05950 0.00011 -0.00003 0.00034 0.00031 2.05980 R6 2.81040 0.00026 0.00044 0.00029 0.00073 2.81113 R7 2.53948 -0.00040 -0.00034 -0.00066 -0.00100 2.53847 R8 2.78452 -0.00004 0.00028 -0.00052 -0.00024 2.78427 R9 2.53882 0.00019 -0.00011 0.00017 0.00006 2.53888 R10 2.54472 0.00016 0.00000 0.00033 0.00032 2.54504 R11 2.05954 0.00011 -0.00003 0.00034 0.00031 2.05985 R12 2.05768 -0.00009 -0.00005 -0.00017 -0.00022 2.05746 R13 2.04032 -0.00009 0.00000 -0.00028 -0.00028 2.04004 R14 2.04025 0.00016 -0.00022 0.00063 0.00041 2.04066 R15 2.04026 0.00012 -0.00022 0.00055 0.00033 2.04059 R16 2.04088 -0.00024 0.00002 -0.00071 -0.00069 2.04018 A1 2.10590 0.00006 0.00013 0.00011 0.00025 2.10615 A2 2.12949 -0.00003 -0.00024 0.00014 -0.00010 2.12939 A3 2.04779 -0.00004 0.00010 -0.00025 -0.00015 2.04764 A4 2.13263 -0.00009 -0.00007 -0.00037 -0.00044 2.13219 A5 2.12089 -0.00001 -0.00032 0.00033 0.00000 2.12090 A6 2.02966 0.00010 0.00039 0.00004 0.00044 2.03009 A7 2.04451 0.00007 -0.00006 0.00037 0.00030 2.04481 A8 2.09682 -0.00019 -0.00019 -0.00062 -0.00081 2.09601 A9 2.14184 0.00012 0.00026 0.00028 0.00053 2.14237 A10 2.04446 0.00003 -0.00008 0.00023 0.00016 2.04462 A11 2.14201 0.00011 0.00025 0.00022 0.00048 2.14248 A12 2.09671 -0.00013 -0.00017 -0.00046 -0.00063 2.09608 A13 2.13268 -0.00010 -0.00003 -0.00043 -0.00046 2.13222 A14 2.02983 0.00009 0.00035 0.00001 0.00036 2.03019 A15 2.12068 0.00001 -0.00032 0.00042 0.00010 2.12078 A16 2.10607 0.00003 0.00010 0.00005 0.00015 2.10622 A17 2.04778 -0.00003 0.00010 -0.00027 -0.00017 2.04762 A18 2.12934 0.00000 -0.00021 0.00022 0.00001 2.12935 A19 2.15313 0.00001 -0.00026 0.00028 0.00001 2.15314 A20 2.15828 0.00006 -0.00003 0.00040 0.00038 2.15865 A21 1.97178 -0.00007 0.00029 -0.00068 -0.00039 1.97139 A22 2.15936 -0.00004 0.00020 -0.00029 -0.00011 2.15925 A23 2.15375 -0.00006 -0.00025 -0.00011 -0.00038 2.15337 A24 1.97002 0.00011 0.00006 0.00051 0.00055 1.97057 D1 -0.00471 0.00001 -0.00075 0.00175 0.00100 -0.00371 D2 3.13705 0.00004 -0.00096 0.00284 0.00188 3.13893 D3 3.13597 0.00005 0.00026 0.00195 0.00222 3.13819 D4 -0.00545 0.00008 0.00005 0.00304 0.00309 -0.00236 D5 -0.00409 -0.00003 -0.00011 -0.00136 -0.00146 -0.00555 D6 3.13510 0.00007 0.00128 0.00111 0.00238 3.13749 D7 3.13837 -0.00007 -0.00107 -0.00155 -0.00262 3.13575 D8 -0.00562 0.00003 0.00031 0.00091 0.00122 -0.00440 D9 0.01472 0.00004 0.00103 0.00019 0.00122 0.01595 D10 -3.12021 -0.00008 0.00025 -0.00461 -0.00436 -3.12456 D11 -3.12703 0.00002 0.00124 -0.00085 0.00039 -3.12664 D12 0.02122 -0.00011 0.00046 -0.00565 -0.00519 0.01603 D13 -0.01593 -0.00007 -0.00051 -0.00242 -0.00293 -0.01886 D14 3.12538 -0.00007 -0.00037 -0.00317 -0.00354 3.12184 D15 3.11882 0.00005 0.00030 0.00251 0.00281 3.12162 D16 -0.02306 0.00005 0.00043 0.00176 0.00219 -0.02087 D17 3.12888 0.00037 0.00413 0.00613 0.01026 3.13913 D18 -0.00057 -0.00017 0.00265 -0.00630 -0.00365 -0.00422 D19 -0.00567 0.00024 0.00331 0.00105 0.00435 -0.00131 D20 -3.13512 -0.00030 0.00183 -0.01138 -0.00955 3.13852 D21 0.00822 0.00005 -0.00029 0.00290 0.00261 0.01083 D22 -3.13348 0.00001 -0.00106 0.00188 0.00082 -3.13266 D23 -3.13310 0.00005 -0.00043 0.00364 0.00321 -3.12989 D24 0.00839 0.00001 -0.00119 0.00261 0.00142 0.00981 D25 3.14110 0.00002 -0.00341 0.00471 0.00130 -3.14078 D26 0.00098 -0.00007 -0.00352 0.00326 -0.00026 0.00071 D27 -0.00078 0.00002 -0.00327 0.00394 0.00067 -0.00011 D28 -3.14091 -0.00007 -0.00338 0.00248 -0.00089 3.14138 D29 0.00202 0.00000 0.00063 -0.00106 -0.00043 0.00158 D30 -3.13706 -0.00011 -0.00082 -0.00364 -0.00446 -3.14152 D31 -3.13947 0.00004 0.00143 0.00001 0.00145 -3.13802 D32 0.00464 -0.00006 -0.00002 -0.00257 -0.00258 0.00206 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008349 0.001800 NO RMS Displacement 0.002819 0.001200 NO Predicted change in Energy=-6.976748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507659 -1.178266 -0.234151 2 6 0 -1.429191 -1.410105 0.538439 3 6 0 -0.454458 -0.353784 0.862017 4 6 0 -0.717698 1.003994 0.314249 5 6 0 -1.917466 1.169449 -0.524806 6 6 0 -2.757271 0.149042 -0.784247 7 1 0 -3.224671 -1.961601 -0.474175 8 1 0 -1.230623 -2.396036 0.958696 9 1 0 -2.092678 2.167642 -0.926135 10 1 0 -3.643110 0.274306 -1.404728 11 6 0 0.084574 2.053941 0.557166 12 1 0 -0.097360 3.043325 0.165466 13 1 0 0.976826 1.998341 1.162900 14 6 0 0.617447 -0.635956 1.620871 15 1 0 1.368363 0.091275 1.891619 16 1 0 0.816953 -1.616659 2.025836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469208 1.473302 0.000000 4 C 2.875232 2.526729 1.487584 0.000000 5 C 2.438149 2.832490 2.526639 1.473374 0.000000 6 C 1.458306 2.438080 2.875059 2.469311 1.346779 7 H 1.088730 2.133843 3.470528 3.962485 3.393350 8 H 2.129946 1.090002 2.186909 3.498372 3.922398 9 H 3.441823 3.922431 3.498406 2.187053 1.090025 10 H 2.183910 3.393314 3.962339 3.470643 2.133868 11 C 4.218177 3.780404 2.486087 1.343517 2.441547 12 H 4.877608 4.663252 3.486122 2.136779 2.701975 13 H 4.917745 4.218575 2.769765 2.140174 3.451425 14 C 3.674438 2.441247 1.343302 2.485822 3.780105 15 H 4.599367 3.451310 2.140288 2.769982 4.218795 16 H 4.043856 2.701883 2.136776 3.486044 4.663176 6 7 8 9 10 6 C 0.000000 7 H 2.183901 0.000000 8 H 3.441791 2.493608 0.000000 9 H 2.129920 4.305383 5.012273 0.000000 10 H 1.088760 2.457703 4.305414 2.493513 0.000000 11 C 3.674794 5.304654 4.657603 2.636956 4.572937 12 H 4.044002 5.936203 5.612498 2.437152 4.765009 13 H 4.599431 6.001145 4.921898 3.716798 5.559570 14 C 4.217764 4.572573 2.636611 4.657487 5.304259 15 H 4.917769 5.559428 3.716421 4.922382 6.001188 16 H 4.877432 4.764847 2.436961 5.612577 5.936049 11 12 13 14 15 11 C 0.000000 12 H 1.079541 0.000000 13 H 1.079870 1.800205 0.000000 14 C 2.941253 4.020729 2.697854 0.000000 15 H 2.698321 3.720557 2.078758 1.079835 0.000000 16 H 4.020781 5.100235 3.720006 1.079619 1.799751 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.848879 -0.728897 0.006013 2 6 0 -0.690665 -1.416101 0.011568 3 6 0 0.620274 -0.743862 -0.000736 4 6 0 0.620602 0.743721 0.001299 5 6 0 -0.690253 1.416312 -0.009278 6 6 0 -1.848649 0.729342 -0.008030 7 1 0 -2.816238 -1.228411 0.011993 8 1 0 -0.674762 -2.505910 0.024523 9 1 0 -0.674222 2.506196 -0.016380 10 1 0 -2.815884 1.229134 -0.015926 11 6 0 1.750592 1.470369 0.013213 12 1 0 1.762330 2.549843 0.015530 13 1 0 2.740288 1.038452 0.021548 14 6 0 1.749832 -1.470755 -0.014385 15 1 0 2.739858 -1.039760 -0.026064 16 1 0 1.761503 -2.550310 -0.013220 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175329 2.3561533 1.3602240 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6691497274 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\xylylene_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000181 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872915709391E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005538 0.000036613 -0.000055187 2 6 -0.000071422 -0.000027952 -0.000034734 3 6 -0.000220889 0.000237779 -0.000138725 4 6 0.000010030 -0.000164486 -0.000046521 5 6 -0.000085788 -0.000016977 0.000047954 6 6 -0.000010475 -0.000014631 0.000042941 7 1 -0.000007445 0.000038396 0.000030478 8 1 -0.000009876 -0.000050784 -0.000062400 9 1 0.000004638 -0.000025771 -0.000077969 10 1 0.000035522 -0.000017439 0.000023123 11 6 0.000020313 0.000045613 -0.000016172 12 1 0.000033799 -0.000004348 0.000003384 13 1 0.000013722 0.000022259 0.000051000 14 6 0.000200000 -0.000118988 0.000350834 15 1 0.000042048 0.000059462 -0.000028295 16 1 0.000040284 0.000001254 -0.000089710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350834 RMS 0.000090789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369060 RMS 0.000059265 Search for a local minimum. Step number 5 out of a maximum of 82 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 2 3 4 5 DE= -5.93D-06 DEPred=-6.98D-06 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 1.4270D+00 6.0275D-02 Trust test= 8.49D-01 RLast= 2.01D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01301 0.01341 0.01676 0.01842 0.01863 Eigenvalues --- 0.02030 0.02084 0.02168 0.02209 0.02289 Eigenvalues --- 0.02462 0.02540 0.04542 0.15792 0.15875 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16086 0.21987 0.22354 0.24454 0.24995 Eigenvalues --- 0.25494 0.34441 0.34785 0.34827 0.34949 Eigenvalues --- 0.35162 0.35227 0.35498 0.35530 0.35611 Eigenvalues --- 0.35672 0.37288 0.38358 0.50501 0.51762 Eigenvalues --- 0.52113 0.54723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.97265951D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84263 0.14095 0.01642 Iteration 1 RMS(Cart)= 0.00088883 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00002 -0.00004 0.00003 0.00000 2.54499 R2 2.75580 -0.00010 -0.00009 -0.00016 -0.00024 2.75556 R3 2.05740 -0.00003 0.00004 -0.00012 -0.00009 2.05731 R4 2.78414 0.00013 0.00015 0.00012 0.00026 2.78440 R5 2.05980 0.00002 -0.00005 0.00013 0.00007 2.05988 R6 2.81113 -0.00007 -0.00003 -0.00013 -0.00016 2.81096 R7 2.53847 0.00037 0.00009 0.00054 0.00064 2.53911 R8 2.78427 0.00006 0.00009 0.00002 0.00011 2.78438 R9 2.53888 0.00010 -0.00003 0.00029 0.00026 2.53914 R10 2.54504 -0.00006 -0.00005 0.00000 -0.00006 2.54499 R11 2.05985 0.00000 -0.00005 0.00009 0.00003 2.05988 R12 2.05746 -0.00004 0.00002 -0.00016 -0.00013 2.05733 R13 2.04004 -0.00001 0.00004 -0.00008 -0.00003 2.04000 R14 2.04066 0.00004 -0.00011 0.00024 0.00013 2.04079 R15 2.04059 0.00006 -0.00009 0.00027 0.00018 2.04077 R16 2.04018 -0.00003 0.00011 -0.00022 -0.00011 2.04008 A1 2.10615 0.00002 -0.00001 0.00009 0.00008 2.10623 A2 2.12939 0.00000 -0.00003 0.00005 0.00002 2.12941 A3 2.04764 -0.00002 0.00004 -0.00014 -0.00010 2.04754 A4 2.13219 0.00000 0.00006 -0.00010 -0.00005 2.13215 A5 2.12090 -0.00005 -0.00006 -0.00026 -0.00032 2.12058 A6 2.03009 0.00006 0.00000 0.00036 0.00036 2.03045 A7 2.04481 -0.00004 -0.00006 -0.00003 -0.00009 2.04473 A8 2.09601 0.00007 0.00009 0.00008 0.00017 2.09617 A9 2.14237 -0.00003 -0.00004 -0.00005 -0.00008 2.14228 A10 2.04462 0.00001 -0.00004 0.00011 0.00007 2.04469 A11 2.14248 -0.00005 -0.00003 -0.00014 -0.00017 2.14232 A12 2.09608 0.00004 0.00007 0.00003 0.00009 2.09618 A13 2.13222 0.00001 0.00007 -0.00011 -0.00004 2.13218 A14 2.03019 0.00004 0.00001 0.00027 0.00028 2.03046 A15 2.12078 -0.00004 -0.00008 -0.00016 -0.00024 2.12054 A16 2.10622 0.00001 -0.00001 0.00003 0.00003 2.10625 A17 2.04762 -0.00002 0.00004 -0.00012 -0.00007 2.04754 A18 2.12935 0.00000 -0.00004 0.00008 0.00004 2.12939 A19 2.15314 0.00003 -0.00005 0.00017 0.00012 2.15326 A20 2.15865 0.00000 -0.00006 0.00012 0.00005 2.15870 A21 1.97139 -0.00003 0.00012 -0.00029 -0.00017 1.97122 A22 2.15925 -0.00005 0.00005 -0.00031 -0.00025 2.15900 A23 2.15337 0.00002 0.00001 0.00002 0.00004 2.15340 A24 1.97057 0.00003 -0.00008 0.00028 0.00021 1.97078 D1 -0.00371 0.00002 -0.00030 0.00129 0.00099 -0.00272 D2 3.13893 0.00003 -0.00047 0.00170 0.00122 3.14015 D3 3.13819 0.00003 -0.00030 0.00137 0.00107 3.13925 D4 -0.00236 0.00003 -0.00048 0.00178 0.00130 -0.00106 D5 -0.00555 0.00001 0.00021 -0.00001 0.00020 -0.00535 D6 3.13749 -0.00001 -0.00014 -0.00035 -0.00049 3.13700 D7 3.13575 0.00001 0.00021 -0.00008 0.00013 3.13588 D8 -0.00440 -0.00002 -0.00013 -0.00043 -0.00056 -0.00496 D9 0.01595 -0.00004 0.00000 -0.00139 -0.00139 0.01456 D10 -3.12456 0.00000 0.00073 -0.00139 -0.00066 -3.12522 D11 -3.12664 -0.00004 0.00017 -0.00178 -0.00161 -3.12825 D12 0.01603 -0.00001 0.00090 -0.00179 -0.00088 0.01515 D13 -0.01886 0.00002 0.00037 0.00028 0.00064 -0.01821 D14 3.12184 0.00002 0.00049 -0.00020 0.00028 3.12212 D15 3.12162 -0.00001 -0.00039 0.00028 -0.00010 3.12152 D16 -0.02087 -0.00002 -0.00026 -0.00020 -0.00046 -0.02133 D17 3.13913 -0.00004 -0.00084 0.00086 0.00001 3.13915 D18 -0.00422 0.00006 0.00107 0.00070 0.00177 -0.00246 D19 -0.00131 -0.00001 -0.00007 0.00085 0.00078 -0.00053 D20 3.13852 0.00010 0.00184 0.00069 0.00253 3.14105 D21 0.01083 0.00001 -0.00047 0.00095 0.00048 0.01131 D22 -3.13266 0.00003 -0.00033 0.00152 0.00120 -3.13146 D23 -3.12989 0.00001 -0.00058 0.00142 0.00083 -3.12906 D24 0.00981 0.00003 -0.00045 0.00199 0.00155 0.01135 D25 -3.14078 -0.00001 -0.00084 0.00038 -0.00046 -3.14124 D26 0.00071 -0.00003 -0.00062 -0.00085 -0.00146 -0.00075 D27 -0.00011 -0.00002 -0.00071 -0.00011 -0.00083 -0.00094 D28 3.14138 -0.00003 -0.00049 -0.00134 -0.00183 3.13955 D29 0.00158 -0.00002 0.00019 -0.00113 -0.00094 0.00064 D30 -3.14152 0.00000 0.00055 -0.00076 -0.00022 3.14144 D31 -3.13802 -0.00005 0.00004 -0.00173 -0.00169 -3.13971 D32 0.00206 -0.00002 0.00040 -0.00137 -0.00097 0.00109 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003147 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-7.425423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508015 -1.178095 -0.233851 2 6 0 -1.429229 -1.410205 0.538214 3 6 0 -0.454667 -0.353691 0.862308 4 6 0 -0.717693 1.003870 0.314132 5 6 0 -1.917415 1.169321 -0.525092 6 6 0 -2.757632 0.149115 -0.783837 7 1 0 -3.225362 -1.961188 -0.473462 8 1 0 -1.230382 -2.396612 0.957319 9 1 0 -2.092042 2.167081 -0.927801 10 1 0 -3.643470 0.274320 -1.404209 11 6 0 0.084690 2.053862 0.557247 12 1 0 -0.096621 3.043140 0.165042 13 1 0 0.976037 1.998590 1.164468 14 6 0 0.617521 -0.635748 1.621400 15 1 0 1.368085 0.091930 1.892296 16 1 0 0.818173 -1.616782 2.024841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469301 1.473442 0.000000 4 C 2.875154 2.526708 1.487498 0.000000 5 C 2.438031 2.832473 2.526673 1.473433 0.000000 6 C 1.458177 2.438022 2.875110 2.469310 1.346749 7 H 1.088684 2.133814 3.470602 3.962357 3.393151 8 H 2.129792 1.090039 2.187301 3.498544 3.922427 9 H 3.441628 3.922435 3.498539 2.187302 1.090043 10 H 2.183691 3.393155 3.962318 3.470607 2.133809 11 C 4.218235 3.780486 2.486016 1.343654 2.441781 12 H 4.877783 4.663409 3.486092 2.136956 2.702364 13 H 4.917849 4.218694 2.769736 2.140388 3.451719 14 C 3.674925 2.441775 1.343638 2.485979 3.780424 15 H 4.599741 3.451799 2.140532 2.769965 4.218891 16 H 4.044461 2.702508 2.137055 3.486148 4.663472 6 7 8 9 10 6 C 0.000000 7 H 2.183685 0.000000 8 H 3.441633 2.493325 0.000000 9 H 2.129770 4.305048 5.012327 0.000000 10 H 1.088691 2.457356 4.305076 2.493278 0.000000 11 C 3.674964 5.304661 4.657916 2.637489 4.573102 12 H 4.044345 5.936329 5.612844 2.437927 4.765401 13 H 4.599644 6.001200 4.922295 3.717403 5.559771 14 C 4.218155 4.573072 2.637497 4.657897 5.304581 15 H 4.917976 5.559843 3.717399 4.922567 6.001324 16 H 4.877853 4.765533 2.438097 5.612937 5.936406 11 12 13 14 15 11 C 0.000000 12 H 1.079523 0.000000 13 H 1.079940 1.800148 0.000000 14 C 2.941144 4.020596 2.697602 0.000000 15 H 2.697893 3.720001 2.078169 1.079929 0.000000 16 H 4.020628 5.100056 3.719688 1.079562 1.799908 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.848863 -0.729055 0.006286 2 6 0 -0.690609 -1.416195 0.011170 3 6 0 0.620385 -0.743743 -0.000503 4 6 0 0.620411 0.743755 0.001127 5 6 0 -0.690582 1.416201 -0.009608 6 6 0 -1.848840 0.729056 -0.007600 7 1 0 -2.816159 -1.228586 0.012779 8 1 0 -0.674984 -2.506060 0.022862 9 1 0 -0.674989 2.506099 -0.018179 10 1 0 -2.816121 1.228609 -0.015415 11 6 0 1.750488 1.470519 0.013228 12 1 0 1.762320 2.549976 0.014844 13 1 0 2.740269 1.038660 0.023331 14 6 0 1.750431 -1.470498 -0.014096 15 1 0 2.740318 -1.038939 -0.025314 16 1 0 1.762424 -2.549993 -0.014923 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177591 2.3557179 1.3601184 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6650220570 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\xylylene_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872907165421E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004510 -0.000008234 0.000011200 2 6 0.000026888 0.000012475 0.000003838 3 6 0.000054893 0.000019859 0.000029378 4 6 0.000050365 0.000022709 0.000018900 5 6 0.000019848 0.000009710 0.000009124 6 6 -0.000008814 0.000013397 0.000004335 7 1 -0.000009341 0.000001768 0.000010852 8 1 0.000009208 -0.000002235 -0.000028034 9 1 0.000012792 -0.000014165 -0.000021376 10 1 -0.000002762 0.000000023 0.000004381 11 6 -0.000093906 -0.000050616 0.000013214 12 1 0.000021175 -0.000012712 -0.000008630 13 1 0.000003941 -0.000002866 -0.000009343 14 6 -0.000071178 -0.000025426 0.000016796 15 1 -0.000010267 0.000021791 -0.000022666 16 1 -0.000007352 0.000014521 -0.000031969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093906 RMS 0.000025938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094520 RMS 0.000020039 Search for a local minimum. Step number 6 out of a maximum of 82 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 2 3 4 5 6 DE= -8.54D-07 DEPred=-7.43D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.31D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01042 0.01301 0.01633 0.01693 0.01857 Eigenvalues --- 0.02048 0.02079 0.02102 0.02200 0.02236 Eigenvalues --- 0.02463 0.02702 0.04308 0.15370 0.15835 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16216 0.21988 0.22362 0.24444 0.24994 Eigenvalues --- 0.25454 0.34289 0.34777 0.34825 0.34926 Eigenvalues --- 0.35153 0.35481 0.35498 0.35565 0.35652 Eigenvalues --- 0.35874 0.37295 0.38243 0.51258 0.51790 Eigenvalues --- 0.53098 0.65372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.15915304D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23682 -0.21126 -0.02164 -0.00391 Iteration 1 RMS(Cart)= 0.00076746 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00001 0.00001 -0.00001 -0.00001 2.54499 R2 2.75556 0.00001 -0.00004 0.00002 -0.00002 2.75553 R3 2.05731 0.00000 -0.00003 0.00000 -0.00002 2.05729 R4 2.78440 -0.00003 0.00003 -0.00007 -0.00004 2.78436 R5 2.05988 -0.00001 0.00003 -0.00002 0.00001 2.05988 R6 2.81096 -0.00004 -0.00004 -0.00014 -0.00018 2.81079 R7 2.53911 -0.00009 0.00014 -0.00023 -0.00009 2.53902 R8 2.78438 -0.00002 0.00001 -0.00005 -0.00004 2.78434 R9 2.53914 -0.00009 0.00007 -0.00020 -0.00013 2.53901 R10 2.54499 0.00000 0.00000 0.00000 -0.00001 2.54498 R11 2.05988 -0.00001 0.00002 -0.00002 0.00000 2.05988 R12 2.05733 0.00000 -0.00003 -0.00001 -0.00004 2.05728 R13 2.04000 -0.00001 -0.00001 -0.00004 -0.00006 2.03994 R14 2.04079 0.00000 0.00005 0.00000 0.00006 2.04085 R15 2.04077 0.00000 0.00006 0.00001 0.00007 2.04084 R16 2.04008 -0.00003 -0.00004 -0.00010 -0.00015 2.03993 A1 2.10623 0.00000 0.00002 -0.00001 0.00001 2.10625 A2 2.12941 0.00000 0.00001 0.00001 0.00002 2.12943 A3 2.04754 0.00000 -0.00003 0.00000 -0.00004 2.04751 A4 2.13215 0.00000 -0.00002 -0.00001 -0.00003 2.13212 A5 2.12058 -0.00001 -0.00006 -0.00006 -0.00012 2.12047 A6 2.03045 0.00001 0.00008 0.00006 0.00014 2.03059 A7 2.04473 0.00001 -0.00001 0.00002 0.00001 2.04474 A8 2.09617 0.00000 0.00003 -0.00001 0.00001 2.09619 A9 2.14228 0.00000 -0.00002 -0.00001 -0.00003 2.14226 A10 2.04469 0.00001 0.00003 0.00004 0.00006 2.04476 A11 2.14232 -0.00001 -0.00004 -0.00004 -0.00008 2.14224 A12 2.09618 0.00000 0.00001 0.00000 0.00001 2.09619 A13 2.13218 0.00000 -0.00002 -0.00003 -0.00005 2.13213 A14 2.03046 0.00001 0.00006 0.00006 0.00011 2.03058 A15 2.12054 0.00000 -0.00004 -0.00003 -0.00007 2.12048 A16 2.10625 -0.00001 0.00001 -0.00002 -0.00001 2.10623 A17 2.04754 0.00000 -0.00003 0.00000 -0.00003 2.04751 A18 2.12939 0.00000 0.00002 0.00002 0.00004 2.12944 A19 2.15326 0.00001 0.00004 0.00011 0.00015 2.15342 A20 2.15870 -0.00001 0.00002 -0.00005 -0.00003 2.15867 A21 1.97122 -0.00001 -0.00006 -0.00006 -0.00012 1.97110 A22 2.15900 -0.00003 -0.00007 -0.00028 -0.00035 2.15865 A23 2.15340 0.00000 0.00001 0.00001 0.00002 2.15343 A24 1.97078 0.00003 0.00006 0.00027 0.00033 1.97111 D1 -0.00272 0.00002 0.00029 0.00109 0.00139 -0.00133 D2 3.14015 0.00001 0.00038 0.00100 0.00138 3.14154 D3 3.13925 0.00001 0.00030 0.00071 0.00100 3.14026 D4 -0.00106 0.00001 0.00038 0.00062 0.00100 -0.00006 D5 -0.00535 0.00000 0.00002 -0.00009 -0.00008 -0.00542 D6 3.13700 -0.00001 -0.00011 -0.00054 -0.00065 3.13635 D7 3.13588 0.00000 0.00001 0.00028 0.00029 3.13617 D8 -0.00496 0.00000 -0.00012 -0.00017 -0.00029 -0.00524 D9 0.01456 -0.00002 -0.00034 -0.00098 -0.00132 0.01324 D10 -3.12522 -0.00001 -0.00028 -0.00108 -0.00136 -3.12659 D11 -3.12825 -0.00001 -0.00043 -0.00089 -0.00132 -3.12957 D12 0.01515 -0.00001 -0.00036 -0.00100 -0.00136 0.01379 D13 -0.01821 0.00000 0.00010 -0.00007 0.00003 -0.01819 D14 3.12212 0.00001 -0.00001 0.00006 0.00005 3.12217 D15 3.12152 0.00000 0.00003 0.00004 0.00007 3.12159 D16 -0.02133 0.00000 -0.00007 0.00017 0.00009 -0.02123 D17 3.13915 -0.00001 0.00008 0.00019 0.00027 3.13942 D18 -0.00246 0.00001 0.00021 0.00048 0.00069 -0.00177 D19 -0.00053 0.00000 0.00015 0.00008 0.00023 -0.00031 D20 3.14105 0.00002 0.00027 0.00037 0.00064 -3.14149 D21 0.01131 0.00002 0.00019 0.00104 0.00124 0.01255 D22 -3.13146 0.00001 0.00035 0.00099 0.00135 -3.13011 D23 -3.12906 0.00001 0.00030 0.00092 0.00122 -3.12785 D24 0.01135 0.00001 0.00046 0.00087 0.00133 0.01268 D25 -3.14124 -0.00002 0.00008 -0.00092 -0.00084 3.14110 D26 -0.00075 0.00001 -0.00020 0.00023 0.00003 -0.00072 D27 -0.00094 -0.00002 -0.00003 -0.00079 -0.00082 -0.00176 D28 3.13955 0.00001 -0.00031 0.00036 0.00006 3.13961 D29 0.00064 -0.00002 -0.00026 -0.00100 -0.00126 -0.00061 D30 3.14144 -0.00001 -0.00013 -0.00052 -0.00065 3.14079 D31 -3.13971 -0.00002 -0.00043 -0.00095 -0.00137 -3.14109 D32 0.00109 -0.00001 -0.00029 -0.00047 -0.00077 0.00032 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003007 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-1.859149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508269 -1.177952 -0.233401 2 6 0 -1.428895 -1.410330 0.537756 3 6 0 -0.454630 -0.353688 0.862231 4 6 0 -0.717692 1.003791 0.314126 5 6 0 -1.917162 1.169215 -0.525426 6 6 0 -2.757913 0.149250 -0.783364 7 1 0 -3.225916 -1.960886 -0.472573 8 1 0 -1.229452 -2.397101 0.955728 9 1 0 -2.091170 2.166653 -0.929193 10 1 0 -3.643902 0.274481 -1.403476 11 6 0 0.084493 2.053765 0.557583 12 1 0 -0.096240 3.042933 0.164917 13 1 0 0.975706 1.998455 1.165047 14 6 0 0.617315 -0.635581 1.621644 15 1 0 1.367371 0.092567 1.892839 16 1 0 0.818333 -1.616663 2.024578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.469262 1.473421 0.000000 4 C 2.875057 2.526618 1.487404 0.000000 5 C 2.438006 2.832457 2.526623 1.473411 0.000000 6 C 1.458166 2.438019 2.875072 2.469256 1.346744 7 H 1.088672 2.133813 3.470563 3.962245 3.393105 8 H 2.129724 1.090043 2.187378 3.498516 3.922418 9 H 3.441581 3.922417 3.498511 2.187357 1.090041 10 H 2.183643 3.393114 3.962257 3.470555 2.133811 11 C 4.218064 3.780303 2.485819 1.343584 2.441712 12 H 4.877746 4.663317 3.485932 2.136952 2.702434 13 H 4.917652 4.218462 2.769501 2.140332 3.451670 14 C 3.674865 2.441726 1.343591 2.485837 3.780314 15 H 4.599532 3.451674 2.140323 2.769504 4.218451 16 H 4.044406 2.702452 2.136958 3.485943 4.663322 6 7 8 9 10 6 C 0.000000 7 H 2.183642 0.000000 8 H 3.441589 2.493230 0.000000 9 H 2.129724 4.304965 5.012318 0.000000 10 H 1.088668 2.457266 4.304969 2.493238 0.000000 11 C 3.674858 5.304474 4.657808 2.637566 4.573022 12 H 4.044396 5.936284 5.612799 2.438173 4.765510 13 H 4.599541 6.000984 4.922138 3.717507 5.559692 14 C 4.218078 4.573029 2.637601 4.657808 5.304482 15 H 4.917646 5.559687 3.717541 4.922113 6.000970 16 H 4.877758 4.765522 2.438226 5.612793 5.936289 11 12 13 14 15 11 C 0.000000 12 H 1.079492 0.000000 13 H 1.079969 1.800072 0.000000 14 C 2.940869 4.020283 2.697235 0.000000 15 H 2.697218 3.719211 2.077377 1.079968 0.000000 16 H 4.020278 5.099668 3.719226 1.079484 1.800073 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.848818 -0.729058 0.006757 2 6 0 -0.690562 -1.416195 0.010545 3 6 0 0.620389 -0.743698 -0.000631 4 6 0 0.620369 0.743705 0.001035 5 6 0 -0.690579 1.416186 -0.010126 6 6 0 -1.848829 0.729042 -0.007118 7 1 0 -2.816107 -1.228566 0.013805 8 1 0 -0.675054 -2.506079 0.020929 9 1 0 -0.675066 2.506072 -0.019979 10 1 0 -2.816118 1.228535 -0.014650 11 6 0 1.750418 1.470378 0.013513 12 1 0 1.762473 2.549802 0.014405 13 1 0 2.740189 1.038431 0.023889 14 6 0 1.750442 -1.470365 -0.013778 15 1 0 2.740195 -1.038385 -0.024374 16 1 0 1.762512 -2.549780 -0.015208 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180893 2.3557929 1.3602017 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6684782156 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\xylylene_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872905219439E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001876 -0.000011177 0.000009943 2 6 0.000005637 -0.000007574 0.000000258 3 6 0.000008859 -0.000038064 0.000010355 4 6 0.000000100 0.000026368 -0.000014751 5 6 -0.000001029 0.000012007 -0.000004177 6 6 -0.000001719 0.000006923 -0.000006606 7 1 -0.000006280 -0.000008754 0.000001064 8 1 0.000007291 0.000009635 -0.000002745 9 1 0.000007497 -0.000004053 0.000003749 10 1 -0.000010814 0.000004940 -0.000004001 11 6 0.000012701 0.000010349 -0.000010654 12 1 -0.000005327 0.000006348 0.000006471 13 1 -0.000008510 0.000001458 0.000001420 14 6 -0.000006544 0.000003438 0.000010188 15 1 -0.000001005 -0.000005366 -0.000004002 16 1 0.000001018 -0.000006477 0.000003487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038064 RMS 0.000009644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046270 RMS 0.000008737 Search for a local minimum. Step number 7 out of a maximum of 82 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 2 3 4 5 6 7 DE= -1.95D-07 DEPred=-1.86D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.25D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00775 0.01301 0.01683 0.01706 0.01855 Eigenvalues --- 0.02075 0.02079 0.02131 0.02211 0.02242 Eigenvalues --- 0.02464 0.02799 0.04336 0.15570 0.15875 Eigenvalues --- 0.15997 0.16000 0.16000 0.16004 0.16032 Eigenvalues --- 0.16346 0.21993 0.22476 0.24444 0.24998 Eigenvalues --- 0.25822 0.34764 0.34822 0.34879 0.35038 Eigenvalues --- 0.35140 0.35478 0.35550 0.35586 0.35643 Eigenvalues --- 0.36145 0.37298 0.39775 0.51559 0.51824 Eigenvalues --- 0.53400 0.66056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.17499841D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98982 0.08788 -0.05039 -0.02338 -0.00393 Iteration 1 RMS(Cart)= 0.00026809 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00001 0.00001 0.00001 0.00001 2.54500 R2 2.75553 0.00002 0.00000 0.00006 0.00006 2.75559 R3 2.05729 0.00001 -0.00001 0.00003 0.00002 2.05731 R4 2.78436 0.00000 -0.00001 0.00000 -0.00001 2.78435 R5 2.05988 -0.00001 0.00002 -0.00003 -0.00002 2.05987 R6 2.81079 0.00005 -0.00001 0.00011 0.00010 2.81088 R7 2.53902 0.00000 0.00004 -0.00003 0.00001 2.53903 R8 2.78434 0.00000 -0.00001 0.00001 0.00000 2.78435 R9 2.53901 0.00001 0.00003 -0.00002 0.00001 2.53902 R10 2.54498 0.00001 0.00000 0.00002 0.00002 2.54500 R11 2.05988 -0.00001 0.00001 -0.00003 -0.00001 2.05986 R12 2.05728 0.00001 -0.00001 0.00004 0.00002 2.05731 R13 2.03994 0.00000 -0.00001 0.00001 0.00000 2.03995 R14 2.04085 -0.00001 0.00003 -0.00003 0.00000 2.04084 R15 2.04084 -0.00001 0.00003 -0.00003 0.00001 2.04085 R16 2.03993 0.00001 -0.00003 0.00002 -0.00001 2.03992 A1 2.10625 0.00000 0.00001 -0.00002 -0.00001 2.10624 A2 2.12943 0.00000 0.00001 -0.00001 0.00000 2.12943 A3 2.04751 0.00000 -0.00002 0.00003 0.00001 2.04752 A4 2.13212 0.00001 -0.00001 0.00004 0.00003 2.13215 A5 2.12047 0.00000 -0.00001 0.00003 0.00002 2.12049 A6 2.03059 -0.00001 0.00002 -0.00007 -0.00005 2.03055 A7 2.04474 0.00000 0.00000 -0.00001 -0.00001 2.04473 A8 2.09619 -0.00001 0.00000 -0.00005 -0.00005 2.09614 A9 2.14226 0.00002 0.00000 0.00006 0.00006 2.14231 A10 2.04476 -0.00001 0.00001 -0.00003 -0.00001 2.04474 A11 2.14224 0.00002 -0.00001 0.00007 0.00006 2.14230 A12 2.09619 -0.00001 0.00000 -0.00004 -0.00004 2.09615 A13 2.13213 0.00000 -0.00001 0.00003 0.00002 2.13215 A14 2.03058 -0.00001 0.00001 -0.00005 -0.00004 2.03054 A15 2.12048 0.00000 0.00000 0.00002 0.00002 2.12050 A16 2.10623 0.00000 0.00000 -0.00001 -0.00001 2.10623 A17 2.04751 0.00000 -0.00001 0.00002 0.00001 2.04752 A18 2.12944 0.00000 0.00001 -0.00002 0.00000 2.12944 A19 2.15342 0.00000 0.00002 0.00002 0.00004 2.15345 A20 2.15867 0.00000 0.00002 -0.00002 -0.00001 2.15867 A21 1.97110 0.00000 -0.00004 0.00000 -0.00003 1.97106 A22 2.15865 0.00000 -0.00003 -0.00002 -0.00005 2.15860 A23 2.15343 0.00000 0.00000 0.00000 0.00001 2.15343 A24 1.97111 0.00000 0.00003 0.00002 0.00004 1.97115 D1 -0.00133 0.00000 0.00012 0.00028 0.00040 -0.00093 D2 3.14154 0.00000 0.00018 0.00012 0.00030 -3.14135 D3 3.14026 0.00000 0.00012 0.00018 0.00030 3.14056 D4 -0.00006 0.00000 0.00017 0.00002 0.00019 0.00014 D5 -0.00542 0.00000 -0.00002 -0.00003 -0.00005 -0.00547 D6 3.13635 0.00000 -0.00002 -0.00007 -0.00009 3.13625 D7 3.13617 0.00000 -0.00002 0.00007 0.00005 3.13622 D8 -0.00524 0.00000 -0.00002 0.00003 0.00001 -0.00524 D9 0.01324 0.00000 -0.00011 -0.00030 -0.00041 0.01283 D10 -3.12659 -0.00001 -0.00017 -0.00044 -0.00061 -3.12719 D11 -3.12957 0.00000 -0.00016 -0.00015 -0.00031 -3.12988 D12 0.01379 0.00000 -0.00022 -0.00029 -0.00051 0.01328 D13 -0.01819 0.00000 -0.00001 0.00008 0.00007 -0.01811 D14 3.12217 0.00000 -0.00006 -0.00018 -0.00024 3.12194 D15 3.12159 0.00000 0.00005 0.00022 0.00028 3.12187 D16 -0.02123 0.00000 0.00000 -0.00004 -0.00003 -0.02127 D17 3.13942 0.00000 0.00009 -0.00012 -0.00003 3.13939 D18 -0.00177 0.00000 -0.00009 0.00019 0.00010 -0.00167 D19 -0.00031 0.00000 0.00003 -0.00027 -0.00024 -0.00055 D20 -3.14149 0.00000 -0.00015 0.00004 -0.00011 3.14158 D21 0.01255 0.00000 0.00011 0.00016 0.00027 0.01281 D22 -3.13011 0.00000 0.00015 0.00005 0.00020 -3.12991 D23 -3.12785 0.00001 0.00016 0.00041 0.00057 -3.12728 D24 0.01268 0.00000 0.00020 0.00030 0.00050 0.01318 D25 3.14110 0.00001 0.00016 0.00030 0.00046 3.14156 D26 -0.00072 0.00000 0.00004 -0.00003 0.00001 -0.00071 D27 -0.00176 0.00001 0.00011 0.00003 0.00014 -0.00162 D28 3.13961 -0.00001 -0.00002 -0.00030 -0.00031 3.13929 D29 -0.00061 0.00000 -0.00010 -0.00019 -0.00029 -0.00091 D30 3.14079 0.00000 -0.00010 -0.00015 -0.00025 3.14055 D31 -3.14109 0.00000 -0.00014 -0.00008 -0.00022 -3.14131 D32 0.00032 0.00000 -0.00014 -0.00003 -0.00017 0.00015 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-2.199919D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6791 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0074 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3134 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1617 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4938 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3445 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.155 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.1027 -DE/DX = 0.0 ! ! A9 A(4,3,14) 122.7422 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1559 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7412 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1028 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1621 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3435 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4943 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6784 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3138 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0079 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.3816 -DE/DX = 0.0 ! ! A20 A(4,11,13) 123.6829 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9355 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.6814 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.3823 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9363 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0763 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0031 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9235 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0032 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.3107 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6993 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.6894 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3005 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.7587 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.1402 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.3111 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 0.79 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.042 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.8873 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 178.854 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) -1.2167 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 179.8754 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -0.1012 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) -0.0177 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 180.0057 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.7189 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.3422 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.2125 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 0.7265 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 179.9719 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -0.041 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) -0.1007 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) 179.8863 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0352 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9543 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.9709 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.0185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508269 -1.177952 -0.233401 2 6 0 -1.428895 -1.410330 0.537756 3 6 0 -0.454630 -0.353688 0.862231 4 6 0 -0.717692 1.003791 0.314126 5 6 0 -1.917162 1.169215 -0.525426 6 6 0 -2.757913 0.149250 -0.783364 7 1 0 -3.225916 -1.960886 -0.472573 8 1 0 -1.229452 -2.397101 0.955728 9 1 0 -2.091170 2.166653 -0.929193 10 1 0 -3.643902 0.274481 -1.403476 11 6 0 0.084493 2.053765 0.557583 12 1 0 -0.096240 3.042933 0.164917 13 1 0 0.975706 1.998455 1.165047 14 6 0 0.617315 -0.635581 1.621644 15 1 0 1.367371 0.092567 1.892839 16 1 0 0.818333 -1.616663 2.024578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.469262 1.473421 0.000000 4 C 2.875057 2.526618 1.487404 0.000000 5 C 2.438006 2.832457 2.526623 1.473411 0.000000 6 C 1.458166 2.438019 2.875072 2.469256 1.346744 7 H 1.088672 2.133813 3.470563 3.962245 3.393105 8 H 2.129724 1.090043 2.187378 3.498516 3.922418 9 H 3.441581 3.922417 3.498511 2.187357 1.090041 10 H 2.183643 3.393114 3.962257 3.470555 2.133811 11 C 4.218064 3.780303 2.485819 1.343584 2.441712 12 H 4.877746 4.663317 3.485932 2.136952 2.702434 13 H 4.917652 4.218462 2.769501 2.140332 3.451670 14 C 3.674865 2.441726 1.343591 2.485837 3.780314 15 H 4.599532 3.451674 2.140323 2.769504 4.218451 16 H 4.044406 2.702452 2.136958 3.485943 4.663322 6 7 8 9 10 6 C 0.000000 7 H 2.183642 0.000000 8 H 3.441589 2.493230 0.000000 9 H 2.129724 4.304965 5.012318 0.000000 10 H 1.088668 2.457266 4.304969 2.493238 0.000000 11 C 3.674858 5.304474 4.657808 2.637566 4.573022 12 H 4.044396 5.936284 5.612799 2.438173 4.765510 13 H 4.599541 6.000984 4.922138 3.717507 5.559692 14 C 4.218078 4.573029 2.637601 4.657808 5.304482 15 H 4.917646 5.559687 3.717541 4.922113 6.000970 16 H 4.877758 4.765522 2.438226 5.612793 5.936289 11 12 13 14 15 11 C 0.000000 12 H 1.079492 0.000000 13 H 1.079969 1.800072 0.000000 14 C 2.940869 4.020283 2.697235 0.000000 15 H 2.697218 3.719211 2.077377 1.079968 0.000000 16 H 4.020278 5.099668 3.719226 1.079484 1.800073 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.848818 -0.729058 0.006757 2 6 0 -0.690562 -1.416195 0.010545 3 6 0 0.620389 -0.743698 -0.000631 4 6 0 0.620369 0.743705 0.001035 5 6 0 -0.690579 1.416186 -0.010126 6 6 0 -1.848829 0.729042 -0.007118 7 1 0 -2.816107 -1.228566 0.013805 8 1 0 -0.675054 -2.506079 0.020929 9 1 0 -0.675066 2.506072 -0.019979 10 1 0 -2.816118 1.228535 -0.014650 11 6 0 1.750418 1.470378 0.013513 12 1 0 1.762473 2.549802 0.014405 13 1 0 2.740189 1.038431 0.023889 14 6 0 1.750442 -1.470365 -0.013778 15 1 0 2.740195 -1.038385 -0.024374 16 1 0 1.762512 -2.549780 -0.015208 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180893 2.3557929 1.3602017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08634 -1.00943 -0.98689 -0.89956 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39490 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09829 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15762 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08634 -1.00943 -0.98689 -0.89956 -0.83294 1 1 C 1S 0.33427 0.36962 0.17348 -0.28916 0.28444 2 1PX 0.11560 0.02839 0.08440 -0.07218 -0.19077 3 1PY 0.04674 0.06062 -0.11963 0.18979 0.12393 4 1PZ -0.00063 -0.00060 0.00068 -0.00173 -0.00099 5 2 C 1S 0.35011 0.13725 0.37813 -0.28291 -0.21154 6 1PX 0.00344 -0.17977 0.03909 0.19294 -0.15747 7 1PY 0.11791 0.05533 0.00095 -0.01404 -0.01200 8 1PZ -0.00118 0.00007 -0.00070 -0.00086 0.00016 9 3 C 1S 0.39201 -0.30080 0.30431 0.14479 -0.16612 10 1PX -0.05117 -0.18270 -0.00277 0.16519 0.24531 11 1PY 0.04425 -0.01649 -0.20405 -0.09607 -0.06975 12 1PZ 0.00009 0.00108 -0.00041 -0.00242 -0.00195 13 4 C 1S 0.39202 -0.30081 -0.30428 -0.14479 -0.16612 14 1PX -0.05117 -0.18271 0.00278 -0.16518 0.24532 15 1PY -0.04425 0.01647 -0.20405 -0.09607 0.06975 16 1PZ -0.00014 -0.00101 -0.00035 -0.00236 0.00186 17 5 C 1S 0.35013 0.13724 -0.37813 0.28291 -0.21154 18 1PX 0.00345 -0.17978 -0.03909 -0.19294 -0.15747 19 1PY -0.11791 -0.05533 0.00094 -0.01404 0.01200 20 1PZ 0.00112 -0.00012 -0.00066 -0.00092 -0.00023 21 6 C 1S 0.33428 0.36962 -0.17348 0.28916 0.28444 22 1PX 0.11561 0.02839 -0.08439 0.07218 -0.19077 23 1PY -0.04673 -0.06062 -0.11963 0.18979 -0.12394 24 1PZ 0.00070 0.00064 0.00063 -0.00166 0.00088 25 7 H 1S 0.09871 0.14315 0.06985 -0.14222 0.19346 26 8 H 1S 0.10970 0.03188 0.17483 -0.11644 -0.08729 27 9 H 1S 0.10971 0.03188 -0.17483 0.11643 -0.08729 28 10 H 1S 0.09872 0.14315 -0.06985 0.14222 0.19346 29 11 C 1S 0.18954 -0.33457 -0.30692 -0.34886 0.29556 30 1PX -0.08809 0.06596 0.11073 0.03694 0.10974 31 1PY -0.06204 0.08585 0.00851 0.00931 0.00962 32 1PZ -0.00093 0.00106 0.00109 0.00017 0.00080 33 12 H 1S 0.06310 -0.11399 -0.13959 -0.15523 0.14323 34 13 H 1S 0.06830 -0.14965 -0.09080 -0.13843 0.19990 35 14 C 1S 0.18953 -0.33454 0.30695 0.34888 0.29555 36 1PX -0.08808 0.06595 -0.11073 -0.03694 0.10974 37 1PY 0.06204 -0.08584 0.00852 0.00931 -0.00962 38 1PZ 0.00096 -0.00110 0.00113 0.00019 -0.00085 39 15 H 1S 0.06830 -0.14964 0.09082 0.13844 0.19989 40 16 H 1S 0.06309 -0.11398 0.13960 0.15524 0.14323 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.09114 0.23902 -0.02952 -0.02953 -0.18600 2 1PX 0.10724 -0.08586 0.35384 0.11237 0.14404 3 1PY -0.20440 -0.14435 0.13962 -0.30643 0.08102 4 1PZ 0.00160 0.00170 -0.00164 0.00320 -0.00036 5 2 C 1S 0.27469 -0.14276 -0.00854 0.07177 0.17402 6 1PX -0.03764 -0.28509 -0.06663 -0.28399 0.02426 7 1PY -0.20848 0.01813 0.28322 -0.09936 -0.21994 8 1PZ 0.00145 0.00045 -0.00217 0.00292 0.00359 9 3 C 1S -0.22569 -0.19670 -0.09983 -0.02538 -0.21253 10 1PX -0.03480 0.16369 -0.13660 0.17006 -0.14836 11 1PY -0.30887 0.11172 0.08507 0.25910 0.08051 12 1PZ 0.00009 -0.00303 0.00000 -0.00014 0.00438 13 4 C 1S -0.22569 0.19671 -0.09983 -0.02537 0.21253 14 1PX -0.03481 -0.16370 -0.13660 0.17006 0.14835 15 1PY 0.30888 0.11171 -0.08507 -0.25910 0.08052 16 1PZ -0.00011 -0.00297 -0.00004 0.00017 0.00429 17 5 C 1S 0.27469 0.14275 -0.00853 0.07178 -0.17402 18 1PX -0.03763 0.28509 -0.06663 -0.28399 -0.02426 19 1PY 0.20849 0.01812 -0.28322 0.09935 -0.21995 20 1PZ -0.00142 0.00058 0.00206 -0.00292 0.00339 21 6 C 1S -0.09115 -0.23902 -0.02953 -0.02953 0.18600 22 1PX 0.10724 0.08586 0.35385 0.11237 -0.14404 23 1PY 0.20439 -0.14437 -0.13962 0.30643 0.08101 24 1PZ -0.00151 0.00173 0.00182 -0.00302 -0.00048 25 7 H 1S -0.04313 0.19637 -0.26434 0.01019 -0.20804 26 8 H 1S 0.25024 -0.07867 -0.18666 0.09018 0.24462 27 9 H 1S 0.25024 0.07865 -0.18665 0.09018 -0.24463 28 10 H 1S -0.04314 -0.19637 -0.26435 0.01019 0.20804 29 11 C 1S 0.17157 -0.25637 0.08906 -0.03318 -0.03290 30 1PX 0.05835 -0.21605 0.26017 0.18571 -0.26362 31 1PY 0.17949 -0.06770 0.09444 -0.29040 -0.24919 32 1PZ 0.00071 -0.00300 0.00333 0.00093 -0.00179 33 12 H 1S 0.18709 -0.16678 0.10410 -0.19945 -0.19280 34 13 H 1S 0.07729 -0.21246 0.18365 0.17966 -0.11032 35 14 C 1S 0.17158 0.25636 0.08906 -0.03318 0.03290 36 1PX 0.05835 0.21605 0.26016 0.18572 0.26363 37 1PY -0.17949 -0.06770 -0.09444 0.29039 -0.24920 38 1PZ -0.00078 -0.00312 -0.00352 -0.00088 -0.00199 39 15 H 1S 0.07729 0.21245 0.18364 0.17967 0.11032 40 16 H 1S 0.18709 0.16677 0.10409 -0.19944 0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48381 1 1 C 1S 0.02979 -0.05118 -0.06320 0.00002 -0.01586 2 1PX 0.30934 -0.28028 0.13711 0.00198 0.01293 3 1PY 0.02595 -0.07373 0.01601 0.00468 -0.39485 4 1PZ -0.00332 0.00172 -0.00856 0.35634 0.00471 5 2 C 1S 0.06599 0.02590 0.07047 0.00153 -0.07025 6 1PX -0.03297 0.20804 -0.10473 0.00221 -0.19899 7 1PY 0.45474 -0.05471 -0.10568 0.00432 0.16509 8 1PZ -0.00613 0.00150 -0.00722 0.36451 -0.00025 9 3 C 1S 0.04421 0.05556 0.00967 0.00238 0.06539 10 1PX -0.17416 -0.31505 0.15104 0.00415 0.01676 11 1PY 0.01938 0.23684 0.04274 0.00001 0.17648 12 1PZ -0.00085 0.00332 -0.01379 0.41162 -0.00010 13 4 C 1S -0.04421 0.05556 -0.00968 -0.00270 0.06537 14 1PX 0.17416 -0.31506 -0.15106 -0.00386 0.01672 15 1PY 0.01937 -0.23684 0.04275 0.00101 -0.17648 16 1PZ -0.00080 -0.00285 -0.01383 0.41163 0.00224 17 5 C 1S -0.06599 0.02591 -0.07047 -0.00120 -0.07025 18 1PX 0.03295 0.20804 0.10476 -0.00147 -0.19900 19 1PY 0.45473 0.05472 -0.10567 0.00512 -0.16509 20 1PZ -0.00587 -0.00111 -0.00734 0.36452 0.00203 21 6 C 1S -0.02979 -0.05118 0.06320 0.00012 -0.01585 22 1PX -0.30934 -0.28028 -0.13712 -0.00199 0.01292 23 1PY 0.02596 0.07373 0.01599 0.00230 0.39487 24 1PZ -0.00344 -0.00166 -0.00871 0.35636 -0.00271 25 7 H 1S -0.19270 0.18434 -0.13437 -0.00121 0.12226 26 8 H 1S -0.29603 0.06035 0.10468 -0.00017 -0.16438 27 9 H 1S 0.29602 0.06036 -0.10468 0.00108 -0.16440 28 10 H 1S 0.19270 0.18434 0.13437 0.00034 0.12226 29 11 C 1S -0.02311 -0.02341 -0.03962 -0.00192 0.02880 30 1PX -0.14701 0.33692 -0.17519 -0.01079 -0.13743 31 1PY -0.02955 0.12027 0.45619 0.01295 0.29353 32 1PZ -0.00321 0.00393 -0.00954 0.26485 0.00050 33 12 H 1S -0.02600 0.08295 0.30733 0.00874 0.23309 34 13 H 1S -0.09665 0.18694 -0.24665 -0.00930 -0.18453 35 14 C 1S 0.02311 -0.02341 0.03961 0.00183 0.02881 36 1PX 0.14701 0.33691 0.17521 0.01135 -0.13736 37 1PY -0.02956 -0.12027 0.45622 0.01432 -0.29343 38 1PZ -0.00335 -0.00395 -0.00935 0.26485 0.00080 39 15 H 1S 0.09665 0.18692 0.24667 0.01008 -0.18446 40 16 H 1S 0.02601 0.08295 -0.30735 -0.00989 0.23302 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39490 -0.31571 1 1 C 1S 0.02577 0.01980 -0.00039 -0.00017 -0.00008 2 1PX -0.29238 0.06097 -0.00010 -0.00030 0.00032 3 1PY 0.00804 0.28093 0.00451 0.00169 0.00348 4 1PZ -0.00509 0.00090 0.44473 -0.26134 0.32262 5 2 C 1S 0.02341 -0.02986 0.00086 -0.00059 -0.00024 6 1PX 0.34205 -0.11532 0.00244 -0.00337 0.00081 7 1PY 0.04990 -0.29114 0.00262 -0.00940 0.00270 8 1PZ -0.00644 0.00987 0.22556 -0.43004 0.36636 9 3 C 1S 0.06392 0.02315 0.00004 0.00053 -0.00040 10 1PX -0.29204 0.12199 -0.00504 -0.00144 -0.00164 11 1PY -0.01289 0.37170 0.00027 0.00675 -0.00054 12 1PZ -0.00056 0.00499 -0.36017 -0.34968 -0.23239 13 4 C 1S -0.06392 0.02315 -0.00009 0.00060 -0.00043 14 1PX 0.29204 0.12198 0.00484 -0.00133 -0.00156 15 1PY -0.01291 -0.37170 0.00049 -0.00669 0.00061 16 1PZ -0.00076 -0.00539 -0.36026 0.34958 0.23239 17 5 C 1S -0.02341 -0.02986 -0.00084 -0.00061 -0.00025 18 1PX -0.34205 -0.11529 -0.00240 -0.00361 0.00092 19 1PY 0.04992 0.29114 0.00239 0.00910 -0.00253 20 1PZ -0.00663 -0.00979 0.22546 0.43009 -0.36636 21 6 C 1S -0.02577 0.01980 0.00032 -0.00011 -0.00008 22 1PX 0.29239 0.06095 -0.00026 -0.00037 0.00056 23 1PY 0.00802 -0.28093 0.00459 -0.00171 -0.00343 24 1PZ -0.00493 -0.00085 0.44467 0.26143 -0.32262 25 7 H 1S 0.23253 -0.14930 0.00057 -0.00221 0.00018 26 8 H 1S -0.02506 0.24147 0.00021 0.00450 0.00062 27 9 H 1S 0.02508 0.24147 -0.00033 0.00440 0.00062 28 10 H 1S -0.23253 -0.14929 -0.00046 -0.00222 0.00012 29 11 C 1S 0.03692 -0.02482 0.00073 -0.00041 0.00079 30 1PX -0.30493 -0.02252 0.00351 -0.00331 -0.00564 31 1PY 0.06928 0.20299 -0.00145 0.00153 -0.00124 32 1PZ -0.00650 -0.00530 -0.34869 0.35250 0.45566 33 12 H 1S 0.07533 0.16741 -0.00102 0.00164 -0.00041 34 13 H 1S -0.21113 -0.11553 0.00050 -0.00091 -0.00008 35 14 C 1S -0.03692 -0.02481 -0.00072 -0.00044 0.00081 36 1PX 0.30494 -0.02254 -0.00366 -0.00334 -0.00585 37 1PY 0.06927 -0.20299 -0.00116 -0.00128 0.00146 38 1PZ -0.00650 0.00482 -0.34861 -0.35260 -0.45566 39 15 H 1S 0.21113 -0.11554 -0.00044 -0.00082 -0.00009 40 16 H 1S -0.07532 0.16741 0.00090 0.00156 -0.00041 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09829 0.14375 1 1 C 1S -0.00021 -0.00025 -0.00047 -0.00083 0.08025 2 1PX 0.00049 -0.00106 0.00056 -0.00214 -0.02044 3 1PY 0.00347 -0.00187 0.00475 -0.00245 0.29197 4 1PZ 0.33203 -0.25432 0.46492 -0.33402 -0.00203 5 2 C 1S 0.00062 0.00090 -0.00075 -0.00075 0.06734 6 1PX -0.00045 0.00255 -0.00150 -0.00180 0.08151 7 1PY -0.00309 0.00483 -0.00292 0.00304 0.18342 8 1PZ -0.36676 0.42595 -0.24860 0.34501 -0.00370 9 3 C 1S -0.00047 0.00010 0.00013 -0.00040 0.11665 10 1PX -0.00243 -0.00302 -0.00405 -0.00675 0.11682 11 1PY -0.00022 0.00194 0.00073 0.00036 0.49721 12 1PZ -0.24648 -0.37418 -0.35464 -0.44459 0.00080 13 4 C 1S 0.00049 -0.00017 0.00023 -0.00023 -0.11669 14 1PX 0.00233 0.00291 -0.00391 -0.00670 -0.11670 15 1PY -0.00033 0.00185 -0.00080 -0.00019 0.49718 16 1PZ -0.24648 -0.37366 0.35518 0.44461 0.00065 17 5 C 1S -0.00063 -0.00088 -0.00077 -0.00085 -0.06729 18 1PX 0.00058 -0.00271 -0.00159 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0.33740 0.31017 0.26767 -0.00049 39 15 H 1S 0.00014 -0.00060 0.00018 0.00021 -0.09182 40 16 H 1S -0.00014 0.00051 -0.00017 -0.00038 0.15357 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15762 0.17105 0.19249 0.20049 1 1 C 1S -0.00992 -0.18144 0.15365 0.17693 0.34073 2 1PX 0.12789 -0.03527 -0.12016 0.35717 0.15420 3 1PY -0.01628 -0.36590 0.37416 -0.11154 -0.03256 4 1PZ -0.00136 0.00365 -0.00358 -0.00060 0.00002 5 2 C 1S 0.17193 -0.11847 -0.15498 -0.27686 -0.20989 6 1PX 0.39284 -0.16419 -0.36034 0.15762 0.21162 7 1PY 0.15105 -0.12350 -0.02850 -0.28531 -0.10619 8 1PZ -0.00102 0.00130 0.00182 0.00336 0.00072 9 3 C 1S -0.15670 0.38191 0.19685 0.19122 0.22539 10 1PX 0.40162 -0.17096 -0.25983 0.01504 0.23261 11 1PY 0.11699 0.27469 -0.14157 -0.12322 -0.07170 12 1PZ -0.00743 0.00109 0.00142 -0.00207 -0.00236 13 4 C 1S -0.15666 -0.38190 -0.19685 0.19122 -0.22530 14 1PX 0.40164 0.17097 0.25984 0.01502 -0.23253 15 1PY -0.11712 0.27470 -0.14156 0.12321 -0.07165 16 1PZ 0.00736 0.00123 0.00141 0.00196 -0.00214 17 5 C 1S 0.17194 0.11848 0.15497 -0.27685 0.20998 18 1PX 0.39285 0.16419 0.36036 0.15759 -0.21166 19 1PY -0.15110 -0.12350 -0.02850 0.28530 -0.10617 20 1PZ 0.00107 0.00121 0.00193 -0.00312 0.00054 21 6 C 1S -0.00990 0.18144 -0.15364 0.17691 -0.34069 22 1PX 0.12788 0.03527 0.12018 0.35715 -0.15434 23 1PY 0.01619 -0.36590 0.37417 0.11153 -0.03254 24 1PZ 0.00147 0.00373 -0.00345 0.00079 -0.00008 25 7 H 1S 0.16744 -0.07647 -0.07819 0.13002 -0.15810 26 8 H 1S 0.00556 -0.03577 0.13247 -0.06886 0.06647 27 9 H 1S 0.00563 0.03577 -0.13246 -0.06886 -0.06656 28 10 H 1S 0.16746 0.07647 0.07821 0.13002 0.15794 29 11 C 1S -0.05394 0.06417 0.03830 -0.12450 0.16853 30 1PX 0.15189 -0.03529 0.01822 0.07719 -0.26123 31 1PY 0.01328 0.01914 -0.05301 0.17325 -0.14085 32 1PZ -0.00005 -0.00001 0.00065 0.00031 -0.00307 33 12 H 1S 0.05631 -0.11031 0.04015 -0.09036 0.00849 34 13 H 1S -0.13987 -0.01121 -0.10520 0.11195 0.05388 35 14 C 1S -0.05395 -0.06418 -0.03830 -0.12451 -0.16857 36 1PX 0.15190 0.03531 -0.01820 0.07721 0.26135 37 1PY -0.01331 0.01913 -0.05302 -0.17325 -0.14090 38 1PZ -0.00001 0.00011 0.00065 -0.00039 -0.00318 39 15 H 1S -0.13984 0.01121 0.10519 0.11194 -0.05394 40 16 H 1S 0.05626 0.11030 -0.04015 -0.09035 -0.00850 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 1 1 C 1S -0.12841 -0.30608 -0.08763 -0.07231 0.08832 2 1PX 0.24493 0.04459 -0.07045 -0.02770 -0.25958 3 1PY 0.06878 0.11270 0.03332 0.06911 0.10074 4 1PZ -0.00116 -0.00125 -0.00029 -0.00052 -0.00055 5 2 C 1S -0.18052 0.12864 -0.09922 0.24154 0.24886 6 1PX 0.04124 -0.18374 -0.09765 0.03285 -0.07286 7 1PY 0.10585 0.07677 0.31530 -0.10392 -0.15778 8 1PZ -0.00191 -0.00007 -0.00241 0.00079 0.00175 9 3 C 1S -0.19097 0.19741 0.12523 -0.12187 0.00955 10 1PX -0.19709 0.23361 0.15772 0.05928 0.04696 11 1PY 0.12609 -0.12597 -0.10048 0.13747 -0.04835 12 1PZ 0.00387 -0.00172 -0.00142 -0.00072 -0.00037 13 4 C 1S -0.19108 -0.19738 0.12527 -0.12191 -0.00952 14 1PX -0.19718 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-0.21124 34 13 H 1S 0.08089 0.11759 0.14929 0.34693 0.24087 35 14 C 1S 0.10840 -0.09439 -0.08031 -0.02394 -0.01525 36 1PX -0.25998 0.27733 0.04103 -0.30870 0.18289 37 1PY 0.15048 -0.15899 -0.31097 -0.23137 0.19509 38 1PZ 0.00233 -0.00364 -0.00099 0.00317 -0.00192 39 15 H 1S 0.08087 -0.11760 0.14925 0.34680 -0.24108 40 16 H 1S 0.05272 -0.06947 -0.24789 -0.19834 0.21135 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 1 1 C 1S -0.24834 -0.05359 0.06195 0.18690 -0.04204 2 1PX 0.08772 -0.35072 -0.11621 -0.01902 -0.11732 3 1PY 0.19805 -0.18094 0.07328 -0.14404 -0.00906 4 1PZ -0.00210 0.00233 -0.00046 0.00164 0.00022 5 2 C 1S 0.11377 0.02149 0.19944 -0.08210 0.10518 6 1PX -0.19611 -0.05011 0.01985 0.17388 -0.01006 7 1PY -0.09220 0.33534 -0.13848 -0.00883 0.08485 8 1PZ 0.00131 -0.00301 0.00101 -0.00095 -0.00053 9 3 C 1S 0.09612 -0.03265 0.08529 -0.14625 0.00817 10 1PX -0.03171 0.10855 0.09621 -0.10360 0.20770 11 1PY -0.05699 -0.05371 0.23303 0.14387 -0.06729 12 1PZ 0.00064 -0.00050 -0.00066 0.00169 -0.00156 13 4 C 1S 0.09614 0.03268 -0.08508 -0.14638 -0.00816 14 1PX -0.03168 -0.10854 -0.09607 -0.10376 -0.20770 15 1PY 0.05695 -0.05369 0.23323 -0.14359 -0.06729 16 1PZ -0.00063 -0.00051 -0.00067 -0.00162 -0.00148 17 5 C 1S 0.11382 -0.02146 -0.19931 -0.08235 -0.10519 18 1PX -0.19612 0.05006 -0.02012 0.17387 0.01006 19 1PY 0.09218 0.33535 -0.13850 0.00871 0.08484 20 1PZ -0.00136 -0.00284 0.00096 0.00099 -0.00052 21 6 C 1S -0.24834 0.05352 -0.06224 0.18685 0.04204 22 1PX 0.08763 0.35074 0.11625 -0.01884 0.11732 23 1PY -0.19804 -0.18099 0.07306 0.14411 -0.00906 24 1PZ 0.00211 0.00250 -0.00038 -0.00162 0.00029 25 7 H 1S 0.30501 -0.29384 -0.09548 -0.18664 -0.05404 26 8 H 1S -0.14643 0.27273 -0.23700 0.05961 -0.01437 27 9 H 1S -0.14644 -0.27276 0.23691 0.05986 0.01438 28 10 H 1S 0.30494 0.29392 0.09578 -0.18651 0.05404 29 11 C 1S 0.20601 -0.06921 -0.08307 0.38036 0.39848 30 1PX 0.20720 -0.08779 0.11241 -0.02668 0.15491 31 1PY 0.08698 -0.09504 -0.33610 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0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07581 37 1PY 0.00000 1.11881 38 1PZ 0.00000 0.00000 1.04767 39 15 H 1S 0.00000 0.00000 0.00000 0.84179 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84360 Gross orbital populations: 1 1 1 C 1S 1.10713 2 1PX 1.04555 3 1PY 0.99087 4 1PZ 0.99461 5 2 C 1S 1.11381 6 1PX 0.97901 7 1PY 1.07027 8 1PZ 1.00633 9 3 C 1S 1.08953 10 1PX 0.94794 11 1PY 0.94901 12 1PZ 0.95142 13 4 C 1S 1.08952 14 1PX 0.94794 15 1PY 0.94901 16 1PZ 0.95142 17 5 C 1S 1.11380 18 1PX 0.97901 19 1PY 1.07028 20 1PZ 1.00633 21 6 C 1S 1.10713 22 1PX 1.04555 23 1PY 0.99087 24 1PZ 0.99461 25 7 H 1S 0.85387 26 8 H 1S 0.84926 27 9 H 1S 0.84926 28 10 H 1S 0.85387 29 11 C 1S 1.12372 30 1PX 1.07581 31 1PY 1.11881 32 1PZ 1.04766 33 12 H 1S 0.84360 34 13 H 1S 0.84179 35 14 C 1S 1.12372 36 1PX 1.07581 37 1PY 1.11881 38 1PZ 1.04767 39 15 H 1S 0.84179 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169416 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937894 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138153 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853874 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849260 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849260 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853874 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843600 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841790 0.000000 0.000000 0.000000 14 C 0.000000 4.366008 0.000000 0.000000 15 H 0.000000 0.000000 0.841791 0.000000 16 H 0.000000 0.000000 0.000000 0.843600 Mulliken charges: 1 1 C -0.138158 2 C -0.169416 3 C 0.062106 4 C 0.062105 5 C -0.169418 6 C -0.138153 7 H 0.146126 8 H 0.150740 9 H 0.150740 10 H 0.146126 11 C -0.366009 12 H 0.156400 13 H 0.158210 14 C -0.366008 15 H 0.158209 16 H 0.156400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007968 2 C -0.018676 3 C 0.062106 4 C 0.062105 5 C -0.018678 6 C 0.007973 11 C -0.051398 14 C -0.051398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= -0.0005 Tot= 0.2468 N-N= 1.866684782156D+02 E-N=-3.231337923847D+02 KE=-2.480831701099D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086344 -1.081343 2 O -1.009429 -1.000139 3 O -0.986890 -0.982682 4 O -0.899557 -0.888588 5 O -0.832941 -0.832216 6 O -0.764128 -0.752325 7 O -0.716569 -0.712474 8 O -0.625625 -0.604293 9 O -0.602201 -0.556585 10 O -0.589333 -0.589828 11 O -0.524624 -0.505931 12 O -0.520457 -0.476453 13 O -0.503351 -0.506240 14 O -0.489479 -0.472704 15 O -0.483808 -0.468014 16 O -0.445083 -0.422617 17 O -0.423350 -0.419229 18 O -0.396353 -0.399898 19 O -0.394904 -0.395001 20 O -0.315705 -0.337598 21 V -0.025018 -0.291014 22 V 0.041998 -0.252206 23 V 0.042294 -0.247879 24 V 0.098294 -0.215650 25 V 0.143752 -0.196664 26 V 0.146440 -0.192305 27 V 0.157615 -0.207695 28 V 0.171051 -0.177251 29 V 0.192488 -0.180378 30 V 0.200487 -0.188860 31 V 0.201362 -0.206628 32 V 0.214880 -0.188854 33 V 0.217906 -0.200724 34 V 0.220574 -0.217465 35 V 0.222265 -0.214199 36 V 0.225204 -0.215826 37 V 0.227154 -0.182123 38 V 0.230285 -0.198164 39 V 0.231220 -0.221348 40 V 0.242841 -0.220054 Total kinetic energy from orbitals=-2.480831701099D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8|ZWL115|24-Jan-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-2.5082692042,-1.1779516425, -0.2334009007|C,-1.4288950937,-1.4103302532,0.5377558362|C,-0.45463007 32,-0.3536882831,0.8622310997|C,-0.7176922654,1.0037908763,0.314126402 5|C,-1.9171619627,1.1692145683,-0.5254260242|C,-2.7579127439,0.1492504 632,-0.7833639747|H,-3.2259156753,-1.9608859047,-0.4725729917|H,-1.229 4515091,-2.3971006865,0.9557277359|H,-2.0911699195,2.1666527478,-0.929 1925569|H,-3.6439018315,0.2744807153,-1.4034762004|C,0.0844925771,2.05 37651919,0.5575832738|H,-0.0962399355,3.0429326106,0.1649171811|H,0.97 57063526,1.9984551516,1.1650465729|C,0.617314952,-0.635581471,1.621643 805|H,1.3673709993,0.092566734,1.8928386817|H,0.818333333,-1.616662817 9,2.0245780598||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=5 .196e-009|RMSF=9.644e-006|Dipole=-0.0804157,-0.0330391,-0.0432656|PG=C 01 [X(C8H8)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 3 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:18:01 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\Exercise 3\xylylene_opt_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5082692042,-1.1779516425,-0.2334009007 C,0,-1.4288950937,-1.4103302532,0.5377558362 C,0,-0.4546300732,-0.3536882831,0.8622310997 C,0,-0.7176922654,1.0037908763,0.3141264025 C,0,-1.9171619627,1.1692145683,-0.5254260242 C,0,-2.7579127439,0.1492504632,-0.7833639747 H,0,-3.2259156753,-1.9608859047,-0.4725729917 H,0,-1.2294515091,-2.3971006865,0.9557277359 H,0,-2.0911699195,2.1666527478,-0.9291925569 H,0,-3.6439018315,0.2744807153,-1.4034762004 C,0,0.0844925771,2.0537651919,0.5575832738 H,0,-0.0962399355,3.0429326106,0.1649171811 H,0,0.9757063526,1.9984551516,1.1650465729 C,0,0.617314952,-0.635581471,1.621643805 H,0,1.3673709993,0.092566734,1.8928386817 H,0,0.818333333,-1.6166628179,2.0245780598 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4874 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6791 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0074 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3134 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1617 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4938 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3445 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.155 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.1027 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 122.7422 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1559 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7412 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1028 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1621 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.3435 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4943 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6784 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.3138 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0079 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.3816 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 123.6829 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9355 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 123.6814 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.3823 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9363 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0763 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9969 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9235 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0032 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3107 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6993 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.6894 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3005 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.7587 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -179.1402 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.3111 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 0.79 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.042 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.8873 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 178.854 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) -1.2167 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) 179.8754 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -0.1012 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) -0.0177 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -179.9943 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.7189 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.3422 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.2125 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) 0.7265 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) 179.9719 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -0.041 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,12) -0.1007 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,13) 179.8863 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0352 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9543 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -179.9709 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.0185 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 -2.508269 -1.177952 -0.233401 2 6 0 -1.428895 -1.410330 0.537756 3 6 0 -0.454630 -0.353688 0.862231 4 6 0 -0.717692 1.003791 0.314126 5 6 0 -1.917162 1.169215 -0.525426 6 6 0 -2.757913 0.149250 -0.783364 7 1 0 -3.225916 -1.960886 -0.472573 8 1 0 -1.229452 -2.397101 0.955728 9 1 0 -2.091170 2.166653 -0.929193 10 1 0 -3.643902 0.274481 -1.403476 11 6 0 0.084493 2.053765 0.557583 12 1 0 -0.096240 3.042933 0.164917 13 1 0 0.975706 1.998455 1.165047 14 6 0 0.617315 -0.635581 1.621644 15 1 0 1.367371 0.092567 1.892839 16 1 0 0.818333 -1.616663 2.024578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.469262 1.473421 0.000000 4 C 2.875057 2.526618 1.487404 0.000000 5 C 2.438006 2.832457 2.526623 1.473411 0.000000 6 C 1.458166 2.438019 2.875072 2.469256 1.346744 7 H 1.088672 2.133813 3.470563 3.962245 3.393105 8 H 2.129724 1.090043 2.187378 3.498516 3.922418 9 H 3.441581 3.922417 3.498511 2.187357 1.090041 10 H 2.183643 3.393114 3.962257 3.470555 2.133811 11 C 4.218064 3.780303 2.485819 1.343584 2.441712 12 H 4.877746 4.663317 3.485932 2.136952 2.702434 13 H 4.917652 4.218462 2.769501 2.140332 3.451670 14 C 3.674865 2.441726 1.343591 2.485837 3.780314 15 H 4.599532 3.451674 2.140323 2.769504 4.218451 16 H 4.044406 2.702452 2.136958 3.485943 4.663322 6 7 8 9 10 6 C 0.000000 7 H 2.183642 0.000000 8 H 3.441589 2.493230 0.000000 9 H 2.129724 4.304965 5.012318 0.000000 10 H 1.088668 2.457266 4.304969 2.493238 0.000000 11 C 3.674858 5.304474 4.657808 2.637566 4.573022 12 H 4.044396 5.936284 5.612799 2.438173 4.765510 13 H 4.599541 6.000984 4.922138 3.717507 5.559692 14 C 4.218078 4.573029 2.637601 4.657808 5.304482 15 H 4.917646 5.559687 3.717541 4.922113 6.000970 16 H 4.877758 4.765522 2.438226 5.612793 5.936289 11 12 13 14 15 11 C 0.000000 12 H 1.079492 0.000000 13 H 1.079969 1.800072 0.000000 14 C 2.940869 4.020283 2.697235 0.000000 15 H 2.697218 3.719211 2.077377 1.079968 0.000000 16 H 4.020278 5.099668 3.719226 1.079484 1.800073 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -1.848818 -0.729058 0.006757 2 6 0 -0.690562 -1.416195 0.010545 3 6 0 0.620389 -0.743698 -0.000631 4 6 0 0.620369 0.743705 0.001035 5 6 0 -0.690579 1.416186 -0.010126 6 6 0 -1.848829 0.729042 -0.007118 7 1 0 -2.816107 -1.228566 0.013805 8 1 0 -0.675054 -2.506079 0.020929 9 1 0 -0.675066 2.506072 -0.019979 10 1 0 -2.816118 1.228535 -0.014650 11 6 0 1.750418 1.470378 0.013513 12 1 0 1.762473 2.549802 0.014405 13 1 0 2.740189 1.038431 0.023889 14 6 0 1.750442 -1.470365 -0.013778 15 1 0 2.740195 -1.038385 -0.024374 16 1 0 1.762512 -2.549780 -0.015208 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180893 2.3557929 1.3602017 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.493760580415 -1.377719764378 0.012768703683 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.304972423384 -2.676221287985 0.019926807146 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 C3 Shell 3 SP 6 bf 9 - 12 1.172364849352 -1.405385198837 -0.001191595510 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.172328294442 1.405398920321 0.001956113036 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 C5 Shell 5 SP 6 bf 17 - 20 -1.305005036421 2.676203862478 -0.019135847861 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 C6 Shell 6 SP 6 bf 21 - 24 -3.493781141660 1.377688984980 -0.013451987812 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 25 - 25 -5.321671269307 -2.321654038755 0.026087867659 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.275667872545 -4.735802431260 0.039550659795 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.275689024289 4.735789804637 -0.037754941252 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.321692486424 2.321594739605 -0.027685130526 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 C11 Shell 11 SP 6 bf 29 - 32 3.307809986470 2.778611173804 0.025536052236 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 H12 Shell 12 S 6 bf 33 - 33 3.330591048071 4.818427605402 0.027220884025 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 H13 Shell 13 S 6 bf 34 - 34 5.178206841801 1.962350550492 0.045143835927 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 C14 Shell 14 SP 6 bf 35 - 38 3.307855828330 -2.778586372988 -0.026035837517 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 H15 Shell 15 S 6 bf 39 - 39 5.178218495576 -1.962262563465 -0.046059497915 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 H16 Shell 16 S 6 bf 40 - 40 3.330665606836 -4.818385571029 -0.028738122110 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6684782156 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\xylylene_opt_pm6.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=898255. 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) = 0.872905219431E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08634 -1.00943 -0.98689 -0.89956 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39490 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09829 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15762 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08634 -1.00943 -0.98689 -0.89956 -0.83294 1 1 C 1S 0.33427 0.36962 0.17348 -0.28916 0.28444 2 1PX 0.11560 0.02839 0.08440 -0.07218 -0.19077 3 1PY 0.04674 0.06062 -0.11963 0.18979 0.12393 4 1PZ -0.00063 -0.00060 0.00068 -0.00173 -0.00099 5 2 C 1S 0.35011 0.13725 0.37813 -0.28291 -0.21154 6 1PX 0.00344 -0.17977 0.03909 0.19294 -0.15747 7 1PY 0.11791 0.05533 0.00095 -0.01404 -0.01200 8 1PZ -0.00118 0.00007 -0.00070 -0.00086 0.00016 9 3 C 1S 0.39201 -0.30080 0.30431 0.14479 -0.16612 10 1PX -0.05117 -0.18270 -0.00277 0.16519 0.24531 11 1PY 0.04425 -0.01649 -0.20405 -0.09607 -0.06975 12 1PZ 0.00009 0.00108 -0.00041 -0.00242 -0.00195 13 4 C 1S 0.39202 -0.30081 -0.30428 -0.14479 -0.16612 14 1PX -0.05117 -0.18271 0.00278 -0.16518 0.24532 15 1PY -0.04425 0.01647 -0.20405 -0.09607 0.06975 16 1PZ -0.00014 -0.00101 -0.00035 -0.00236 0.00186 17 5 C 1S 0.35013 0.13724 -0.37813 0.28291 -0.21154 18 1PX 0.00345 -0.17978 -0.03909 -0.19294 -0.15747 19 1PY -0.11791 -0.05533 0.00094 -0.01404 0.01200 20 1PZ 0.00112 -0.00012 -0.00066 -0.00092 -0.00023 21 6 C 1S 0.33428 0.36962 -0.17348 0.28916 0.28444 22 1PX 0.11561 0.02839 -0.08439 0.07218 -0.19077 23 1PY -0.04673 -0.06062 -0.11963 0.18979 -0.12394 24 1PZ 0.00070 0.00064 0.00063 -0.00166 0.00088 25 7 H 1S 0.09871 0.14315 0.06985 -0.14222 0.19346 26 8 H 1S 0.10970 0.03188 0.17483 -0.11644 -0.08729 27 9 H 1S 0.10971 0.03188 -0.17483 0.11643 -0.08729 28 10 H 1S 0.09872 0.14315 -0.06985 0.14222 0.19346 29 11 C 1S 0.18954 -0.33457 -0.30692 -0.34886 0.29556 30 1PX -0.08809 0.06596 0.11073 0.03694 0.10974 31 1PY -0.06204 0.08585 0.00851 0.00931 0.00962 32 1PZ -0.00093 0.00106 0.00109 0.00017 0.00080 33 12 H 1S 0.06310 -0.11399 -0.13959 -0.15523 0.14323 34 13 H 1S 0.06830 -0.14965 -0.09080 -0.13843 0.19990 35 14 C 1S 0.18953 -0.33454 0.30695 0.34888 0.29555 36 1PX -0.08808 0.06595 -0.11073 -0.03694 0.10974 37 1PY 0.06204 -0.08584 0.00852 0.00931 -0.00962 38 1PZ 0.00096 -0.00110 0.00113 0.00019 -0.00085 39 15 H 1S 0.06830 -0.14964 0.09082 0.13844 0.19989 40 16 H 1S 0.06309 -0.11398 0.13960 0.15524 0.14323 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.09114 0.23902 -0.02952 -0.02953 -0.18600 2 1PX 0.10724 -0.08586 0.35384 0.11237 0.14404 3 1PY -0.20440 -0.14435 0.13962 -0.30643 0.08102 4 1PZ 0.00160 0.00170 -0.00164 0.00320 -0.00036 5 2 C 1S 0.27469 -0.14276 -0.00854 0.07177 0.17402 6 1PX -0.03764 -0.28509 -0.06663 -0.28399 0.02426 7 1PY -0.20848 0.01813 0.28322 -0.09936 -0.21994 8 1PZ 0.00145 0.00045 -0.00217 0.00292 0.00359 9 3 C 1S -0.22569 -0.19670 -0.09983 -0.02538 -0.21253 10 1PX -0.03480 0.16369 -0.13660 0.17006 -0.14836 11 1PY -0.30887 0.11172 0.08507 0.25910 0.08051 12 1PZ 0.00009 -0.00303 0.00000 -0.00014 0.00438 13 4 C 1S -0.22569 0.19671 -0.09983 -0.02537 0.21253 14 1PX -0.03481 -0.16370 -0.13660 0.17006 0.14835 15 1PY 0.30888 0.11171 -0.08507 -0.25910 0.08052 16 1PZ -0.00011 -0.00297 -0.00004 0.00017 0.00429 17 5 C 1S 0.27469 0.14275 -0.00853 0.07178 -0.17402 18 1PX -0.03763 0.28509 -0.06663 -0.28399 -0.02426 19 1PY 0.20849 0.01812 -0.28322 0.09935 -0.21995 20 1PZ -0.00142 0.00058 0.00206 -0.00292 0.00339 21 6 C 1S -0.09115 -0.23902 -0.02953 -0.02953 0.18600 22 1PX 0.10724 0.08586 0.35385 0.11237 -0.14404 23 1PY 0.20439 -0.14437 -0.13962 0.30643 0.08101 24 1PZ -0.00151 0.00173 0.00182 -0.00302 -0.00048 25 7 H 1S -0.04313 0.19637 -0.26434 0.01019 -0.20804 26 8 H 1S 0.25024 -0.07867 -0.18666 0.09018 0.24462 27 9 H 1S 0.25024 0.07865 -0.18665 0.09018 -0.24463 28 10 H 1S -0.04314 -0.19637 -0.26435 0.01019 0.20804 29 11 C 1S 0.17157 -0.25637 0.08906 -0.03318 -0.03290 30 1PX 0.05835 -0.21605 0.26017 0.18571 -0.26362 31 1PY 0.17949 -0.06770 0.09444 -0.29040 -0.24919 32 1PZ 0.00071 -0.00300 0.00333 0.00093 -0.00179 33 12 H 1S 0.18709 -0.16678 0.10410 -0.19945 -0.19280 34 13 H 1S 0.07729 -0.21246 0.18365 0.17966 -0.11032 35 14 C 1S 0.17158 0.25636 0.08906 -0.03318 0.03290 36 1PX 0.05835 0.21605 0.26016 0.18572 0.26363 37 1PY -0.17949 -0.06770 -0.09444 0.29039 -0.24920 38 1PZ -0.00078 -0.00312 -0.00352 -0.00088 -0.00199 39 15 H 1S 0.07729 0.21245 0.18364 0.17967 0.11032 40 16 H 1S 0.18709 0.16677 0.10409 -0.19944 0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48381 1 1 C 1S 0.02979 -0.05118 -0.06320 0.00002 -0.01586 2 1PX 0.30934 -0.28028 0.13711 0.00198 0.01293 3 1PY 0.02595 -0.07373 0.01601 0.00468 -0.39485 4 1PZ -0.00332 0.00172 -0.00856 0.35634 0.00471 5 2 C 1S 0.06599 0.02590 0.07047 0.00153 -0.07025 6 1PX -0.03297 0.20804 -0.10473 0.00221 -0.19899 7 1PY 0.45474 -0.05471 -0.10568 0.00432 0.16509 8 1PZ -0.00613 0.00150 -0.00722 0.36451 -0.00025 9 3 C 1S 0.04421 0.05556 0.00967 0.00238 0.06539 10 1PX -0.17416 -0.31505 0.15104 0.00415 0.01676 11 1PY 0.01938 0.23684 0.04274 0.00001 0.17648 12 1PZ -0.00085 0.00332 -0.01379 0.41162 -0.00010 13 4 C 1S -0.04421 0.05556 -0.00968 -0.00270 0.06537 14 1PX 0.17416 -0.31506 -0.15106 -0.00386 0.01672 15 1PY 0.01937 -0.23684 0.04275 0.00101 -0.17648 16 1PZ -0.00080 -0.00285 -0.01383 0.41163 0.00224 17 5 C 1S -0.06599 0.02591 -0.07047 -0.00120 -0.07025 18 1PX 0.03295 0.20804 0.10476 -0.00147 -0.19900 19 1PY 0.45473 0.05472 -0.10567 0.00512 -0.16509 20 1PZ -0.00587 -0.00111 -0.00734 0.36452 0.00203 21 6 C 1S -0.02979 -0.05118 0.06320 0.00012 -0.01585 22 1PX -0.30934 -0.28028 -0.13712 -0.00199 0.01292 23 1PY 0.02596 0.07373 0.01599 0.00230 0.39487 24 1PZ -0.00344 -0.00166 -0.00871 0.35636 -0.00271 25 7 H 1S -0.19270 0.18434 -0.13437 -0.00121 0.12226 26 8 H 1S -0.29603 0.06035 0.10468 -0.00017 -0.16438 27 9 H 1S 0.29602 0.06036 -0.10468 0.00108 -0.16440 28 10 H 1S 0.19270 0.18434 0.13437 0.00034 0.12226 29 11 C 1S -0.02311 -0.02341 -0.03962 -0.00192 0.02880 30 1PX -0.14701 0.33692 -0.17519 -0.01079 -0.13743 31 1PY -0.02955 0.12027 0.45619 0.01295 0.29353 32 1PZ -0.00321 0.00393 -0.00954 0.26485 0.00050 33 12 H 1S -0.02600 0.08295 0.30733 0.00874 0.23309 34 13 H 1S -0.09665 0.18694 -0.24665 -0.00930 -0.18453 35 14 C 1S 0.02311 -0.02341 0.03961 0.00183 0.02881 36 1PX 0.14701 0.33691 0.17521 0.01135 -0.13736 37 1PY -0.02956 -0.12027 0.45622 0.01432 -0.29343 38 1PZ -0.00335 -0.00395 -0.00935 0.26485 0.00080 39 15 H 1S 0.09665 0.18692 0.24667 0.01008 -0.18446 40 16 H 1S 0.02601 0.08295 -0.30735 -0.00989 0.23302 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39490 -0.31571 1 1 C 1S 0.02577 0.01980 -0.00039 -0.00017 -0.00008 2 1PX -0.29238 0.06097 -0.00010 -0.00030 0.00032 3 1PY 0.00804 0.28093 0.00451 0.00169 0.00348 4 1PZ -0.00509 0.00090 0.44473 -0.26135 0.32262 5 2 C 1S 0.02341 -0.02986 0.00086 -0.00059 -0.00024 6 1PX 0.34205 -0.11532 0.00244 -0.00337 0.00081 7 1PY 0.04990 -0.29114 0.00262 -0.00940 0.00270 8 1PZ -0.00644 0.00987 0.22556 -0.43004 0.36636 9 3 C 1S 0.06392 0.02315 0.00004 0.00053 -0.00040 10 1PX -0.29204 0.12199 -0.00504 -0.00144 -0.00164 11 1PY -0.01289 0.37170 0.00027 0.00675 -0.00054 12 1PZ -0.00056 0.00499 -0.36017 -0.34968 -0.23239 13 4 C 1S -0.06392 0.02315 -0.00009 0.00060 -0.00043 14 1PX 0.29204 0.12198 0.00484 -0.00133 -0.00156 15 1PY -0.01291 -0.37170 0.00049 -0.00669 0.00061 16 1PZ -0.00076 -0.00539 -0.36026 0.34958 0.23239 17 5 C 1S -0.02341 -0.02986 -0.00084 -0.00061 -0.00025 18 1PX -0.34205 -0.11529 -0.00240 -0.00361 0.00092 19 1PY 0.04992 0.29114 0.00239 0.00910 -0.00253 20 1PZ -0.00663 -0.00979 0.22546 0.43009 -0.36636 21 6 C 1S -0.02577 0.01980 0.00032 -0.00011 -0.00008 22 1PX 0.29239 0.06095 -0.00026 -0.00037 0.00056 23 1PY 0.00802 -0.28093 0.00459 -0.00171 -0.00343 24 1PZ -0.00493 -0.00085 0.44467 0.26143 -0.32262 25 7 H 1S 0.23253 -0.14930 0.00057 -0.00221 0.00018 26 8 H 1S -0.02506 0.24147 0.00021 0.00450 0.00062 27 9 H 1S 0.02508 0.24147 -0.00033 0.00440 0.00062 28 10 H 1S -0.23253 -0.14929 -0.00046 -0.00222 0.00012 29 11 C 1S 0.03692 -0.02482 0.00073 -0.00041 0.00079 30 1PX -0.30493 -0.02252 0.00351 -0.00331 -0.00564 31 1PY 0.06928 0.20299 -0.00145 0.00153 -0.00124 32 1PZ -0.00650 -0.00530 -0.34869 0.35250 0.45566 33 12 H 1S 0.07533 0.16741 -0.00102 0.00164 -0.00041 34 13 H 1S -0.21113 -0.11553 0.00050 -0.00091 -0.00008 35 14 C 1S -0.03692 -0.02481 -0.00072 -0.00044 0.00081 36 1PX 0.30494 -0.02254 -0.00366 -0.00334 -0.00585 37 1PY 0.06927 -0.20299 -0.00116 -0.00128 0.00146 38 1PZ -0.00650 0.00482 -0.34861 -0.35259 -0.45566 39 15 H 1S 0.21113 -0.11554 -0.00044 -0.00082 -0.00009 40 16 H 1S -0.07532 0.16741 0.00090 0.00156 -0.00041 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09829 0.14375 1 1 C 1S -0.00021 -0.00025 -0.00047 -0.00083 0.08025 2 1PX 0.00049 -0.00106 0.00056 -0.00214 -0.02044 3 1PY 0.00347 -0.00187 0.00475 -0.00245 0.29197 4 1PZ 0.33203 -0.25432 0.46492 -0.33402 -0.00203 5 2 C 1S 0.00062 0.00090 -0.00075 -0.00075 0.06734 6 1PX -0.00045 0.00255 -0.00150 -0.00180 0.08151 7 1PY -0.00309 0.00483 -0.00292 0.00304 0.18342 8 1PZ -0.36676 0.42595 -0.24860 0.34501 -0.00370 9 3 C 1S -0.00047 0.00010 0.00013 -0.00040 0.11665 10 1PX -0.00243 -0.00302 -0.00405 -0.00675 0.11682 11 1PY -0.00022 0.00194 0.00073 0.00036 0.49721 12 1PZ -0.24648 -0.37419 -0.35464 -0.44459 0.00080 13 4 C 1S 0.00049 -0.00017 0.00023 -0.00023 -0.11669 14 1PX 0.00233 0.00291 -0.00391 -0.00670 -0.11670 15 1PY -0.00033 0.00185 -0.00080 -0.00019 0.49718 16 1PZ -0.24648 -0.37366 0.35518 0.44461 0.00065 17 5 C 1S -0.00063 -0.00088 -0.00077 -0.00085 -0.06729 18 1PX 0.00058 -0.00271 -0.00159 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0.33740 0.31017 0.26767 -0.00049 39 15 H 1S 0.00014 -0.00060 0.00018 0.00021 -0.09182 40 16 H 1S -0.00014 0.00051 -0.00017 -0.00038 0.15357 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15762 0.17105 0.19249 0.20049 1 1 C 1S -0.00992 -0.18144 0.15365 0.17693 0.34073 2 1PX 0.12789 -0.03527 -0.12016 0.35717 0.15420 3 1PY -0.01628 -0.36590 0.37416 -0.11154 -0.03256 4 1PZ -0.00136 0.00365 -0.00358 -0.00060 0.00002 5 2 C 1S 0.17193 -0.11847 -0.15498 -0.27686 -0.20989 6 1PX 0.39284 -0.16419 -0.36034 0.15762 0.21162 7 1PY 0.15105 -0.12350 -0.02850 -0.28531 -0.10619 8 1PZ -0.00102 0.00130 0.00182 0.00336 0.00072 9 3 C 1S -0.15670 0.38191 0.19685 0.19122 0.22539 10 1PX 0.40162 -0.17096 -0.25983 0.01504 0.23261 11 1PY 0.11699 0.27469 -0.14157 -0.12322 -0.07170 12 1PZ -0.00743 0.00109 0.00142 -0.00207 -0.00236 13 4 C 1S -0.15666 -0.38190 -0.19685 0.19122 -0.22530 14 1PX 0.40164 0.17097 0.25985 0.01502 -0.23253 15 1PY -0.11712 0.27470 -0.14156 0.12321 -0.07165 16 1PZ 0.00736 0.00123 0.00141 0.00196 -0.00214 17 5 C 1S 0.17194 0.11848 0.15497 -0.27685 0.20998 18 1PX 0.39285 0.16419 0.36036 0.15759 -0.21166 19 1PY -0.15110 -0.12350 -0.02850 0.28530 -0.10617 20 1PZ 0.00107 0.00121 0.00193 -0.00312 0.00054 21 6 C 1S -0.00990 0.18144 -0.15364 0.17691 -0.34069 22 1PX 0.12788 0.03527 0.12018 0.35715 -0.15434 23 1PY 0.01619 -0.36590 0.37417 0.11153 -0.03254 24 1PZ 0.00147 0.00373 -0.00345 0.00079 -0.00008 25 7 H 1S 0.16744 -0.07647 -0.07819 0.13002 -0.15810 26 8 H 1S 0.00556 -0.03577 0.13247 -0.06886 0.06647 27 9 H 1S 0.00563 0.03577 -0.13246 -0.06886 -0.06656 28 10 H 1S 0.16746 0.07647 0.07821 0.13002 0.15794 29 11 C 1S -0.05394 0.06417 0.03830 -0.12450 0.16853 30 1PX 0.15189 -0.03529 0.01822 0.07719 -0.26123 31 1PY 0.01328 0.01914 -0.05301 0.17325 -0.14085 32 1PZ -0.00005 -0.00001 0.00065 0.00031 -0.00307 33 12 H 1S 0.05631 -0.11031 0.04015 -0.09036 0.00849 34 13 H 1S -0.13987 -0.01121 -0.10520 0.11195 0.05388 35 14 C 1S -0.05395 -0.06418 -0.03830 -0.12451 -0.16857 36 1PX 0.15190 0.03531 -0.01820 0.07721 0.26135 37 1PY -0.01331 0.01913 -0.05302 -0.17325 -0.14090 38 1PZ -0.00001 0.00011 0.00065 -0.00039 -0.00318 39 15 H 1S -0.13984 0.01121 0.10519 0.11194 -0.05394 40 16 H 1S 0.05626 0.11030 -0.04015 -0.09035 -0.00850 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 1 1 C 1S -0.12841 -0.30608 -0.08763 -0.07231 0.08832 2 1PX 0.24493 0.04459 -0.07044 -0.02770 -0.25958 3 1PY 0.06878 0.11270 0.03332 0.06911 0.10074 4 1PZ -0.00116 -0.00125 -0.00029 -0.00052 -0.00055 5 2 C 1S -0.18052 0.12864 -0.09922 0.24154 0.24886 6 1PX 0.04124 -0.18374 -0.09765 0.03285 -0.07286 7 1PY 0.10585 0.07677 0.31530 -0.10392 -0.15778 8 1PZ -0.00191 -0.00007 -0.00241 0.00079 0.00175 9 3 C 1S -0.19097 0.19741 0.12523 -0.12187 0.00955 10 1PX -0.19709 0.23361 0.15772 0.05928 0.04696 11 1PY 0.12609 -0.12597 -0.10048 0.13747 -0.04835 12 1PZ 0.00387 -0.00172 -0.00142 -0.00072 -0.00037 13 4 C 1S -0.19108 -0.19738 0.12527 -0.12191 -0.00952 14 1PX -0.19718 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-0.21124 34 13 H 1S 0.08089 0.11759 0.14929 0.34693 0.24087 35 14 C 1S 0.10840 -0.09439 -0.08031 -0.02394 -0.01525 36 1PX -0.25998 0.27733 0.04103 -0.30870 0.18289 37 1PY 0.15048 -0.15899 -0.31097 -0.23137 0.19509 38 1PZ 0.00233 -0.00364 -0.00099 0.00317 -0.00192 39 15 H 1S 0.08087 -0.11760 0.14925 0.34680 -0.24108 40 16 H 1S 0.05272 -0.06947 -0.24789 -0.19834 0.21135 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 1 1 C 1S -0.24834 -0.05359 0.06195 0.18690 -0.04204 2 1PX 0.08772 -0.35072 -0.11621 -0.01902 -0.11732 3 1PY 0.19805 -0.18094 0.07328 -0.14404 -0.00906 4 1PZ -0.00210 0.00233 -0.00046 0.00164 0.00022 5 2 C 1S 0.11377 0.02149 0.19944 -0.08210 0.10518 6 1PX -0.19611 -0.05011 0.01985 0.17388 -0.01006 7 1PY -0.09220 0.33534 -0.13848 -0.00883 0.08485 8 1PZ 0.00131 -0.00301 0.00101 -0.00095 -0.00053 9 3 C 1S 0.09612 -0.03265 0.08529 -0.14625 0.00817 10 1PX -0.03171 0.10855 0.09621 -0.10360 0.20770 11 1PY -0.05699 -0.05371 0.23303 0.14387 -0.06729 12 1PZ 0.00064 -0.00050 -0.00066 0.00169 -0.00156 13 4 C 1S 0.09614 0.03268 -0.08508 -0.14638 -0.00816 14 1PX -0.03168 -0.10854 -0.09607 -0.10376 -0.20770 15 1PY 0.05695 -0.05369 0.23323 -0.14359 -0.06729 16 1PZ -0.00063 -0.00051 -0.00067 -0.00162 -0.00148 17 5 C 1S 0.11382 -0.02146 -0.19931 -0.08235 -0.10519 18 1PX -0.19612 0.05006 -0.02012 0.17387 0.01006 19 1PY 0.09218 0.33535 -0.13850 0.00871 0.08485 20 1PZ -0.00136 -0.00284 0.00096 0.00099 -0.00052 21 6 C 1S -0.24834 0.05352 -0.06224 0.18685 0.04204 22 1PX 0.08763 0.35074 0.11625 -0.01884 0.11732 23 1PY -0.19804 -0.18099 0.07306 0.14411 -0.00906 24 1PZ 0.00211 0.00250 -0.00038 -0.00162 0.00029 25 7 H 1S 0.30501 -0.29384 -0.09548 -0.18664 -0.05404 26 8 H 1S -0.14643 0.27273 -0.23700 0.05961 -0.01437 27 9 H 1S -0.14644 -0.27276 0.23691 0.05986 0.01438 28 10 H 1S 0.30494 0.29392 0.09578 -0.18651 0.05404 29 11 C 1S 0.20601 -0.06921 -0.08307 0.38036 0.39848 30 1PX 0.20720 -0.08779 0.11241 -0.02668 0.15491 31 1PY 0.08698 -0.09504 -0.33610 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0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07581 37 1PY 0.00000 1.11881 38 1PZ 0.00000 0.00000 1.04767 39 15 H 1S 0.00000 0.00000 0.00000 0.84179 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84360 Gross orbital populations: 1 1 1 C 1S 1.10713 2 1PX 1.04555 3 1PY 0.99087 4 1PZ 0.99461 5 2 C 1S 1.11381 6 1PX 0.97901 7 1PY 1.07027 8 1PZ 1.00633 9 3 C 1S 1.08953 10 1PX 0.94794 11 1PY 0.94901 12 1PZ 0.95142 13 4 C 1S 1.08952 14 1PX 0.94794 15 1PY 0.94901 16 1PZ 0.95142 17 5 C 1S 1.11380 18 1PX 0.97901 19 1PY 1.07028 20 1PZ 1.00633 21 6 C 1S 1.10713 22 1PX 1.04555 23 1PY 0.99087 24 1PZ 0.99461 25 7 H 1S 0.85387 26 8 H 1S 0.84926 27 9 H 1S 0.84926 28 10 H 1S 0.85387 29 11 C 1S 1.12372 30 1PX 1.07581 31 1PY 1.11881 32 1PZ 1.04766 33 12 H 1S 0.84360 34 13 H 1S 0.84179 35 14 C 1S 1.12372 36 1PX 1.07581 37 1PY 1.11881 38 1PZ 1.04767 39 15 H 1S 0.84179 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169416 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937895 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138153 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853874 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849260 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849260 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853874 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843600 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841790 0.000000 0.000000 0.000000 14 C 0.000000 4.366008 0.000000 0.000000 15 H 0.000000 0.000000 0.841791 0.000000 16 H 0.000000 0.000000 0.000000 0.843600 Mulliken charges: 1 1 C -0.138158 2 C -0.169416 3 C 0.062105 4 C 0.062105 5 C -0.169418 6 C -0.138153 7 H 0.146126 8 H 0.150740 9 H 0.150740 10 H 0.146126 11 C -0.366009 12 H 0.156400 13 H 0.158210 14 C -0.366008 15 H 0.158209 16 H 0.156400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007968 2 C -0.018676 3 C 0.062105 4 C 0.062105 5 C -0.018678 6 C 0.007973 11 C -0.051398 14 C -0.051398 APT charges: 1 1 C -0.153159 2 C -0.193702 3 C 0.072226 4 C 0.072225 5 C -0.193707 6 C -0.153150 7 H 0.178360 8 H 0.172892 9 H 0.172892 10 H 0.178362 11 C -0.463316 12 H 0.221127 13 H 0.165547 14 C -0.463316 15 H 0.165543 16 H 0.221129 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025201 2 C -0.020810 3 C 0.072226 4 C 0.072225 5 C -0.020816 6 C 0.025212 11 C -0.076643 14 C -0.076644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= -0.0005 Tot= 0.2468 N-N= 1.866684782156D+02 E-N=-3.231337923841D+02 KE=-2.480831701079D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086344 -1.081343 2 O -1.009429 -1.000139 3 O -0.986890 -0.982682 4 O -0.899557 -0.888588 5 O -0.832941 -0.832216 6 O -0.764128 -0.752325 7 O -0.716569 -0.712474 8 O -0.625625 -0.604293 9 O -0.602201 -0.556585 10 O -0.589333 -0.589828 11 O -0.524624 -0.505931 12 O -0.520457 -0.476453 13 O -0.503351 -0.506240 14 O -0.489479 -0.472704 15 O -0.483808 -0.468014 16 O -0.445083 -0.422617 17 O -0.423350 -0.419229 18 O -0.396353 -0.399898 19 O -0.394904 -0.395001 20 O -0.315705 -0.337598 21 V -0.025018 -0.291014 22 V 0.041998 -0.252206 23 V 0.042294 -0.247879 24 V 0.098294 -0.215650 25 V 0.143752 -0.196664 26 V 0.146440 -0.192305 27 V 0.157615 -0.207695 28 V 0.171051 -0.177251 29 V 0.192488 -0.180378 30 V 0.200487 -0.188860 31 V 0.201362 -0.206628 32 V 0.214880 -0.188854 33 V 0.217906 -0.200724 34 V 0.220574 -0.217465 35 V 0.222265 -0.214199 36 V 0.225204 -0.215826 37 V 0.227154 -0.182123 38 V 0.230285 -0.198164 39 V 0.231220 -0.221348 40 V 0.242841 -0.220054 Total kinetic energy from orbitals=-2.480831701079D+01 Exact polarizability: 107.313 0.000 101.891 0.001 0.264 13.034 Approx polarizability: 84.763 0.000 65.475 0.002 0.083 8.429 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 --- -2.7431 -2.6074 -0.2038 0.0082 0.1517 1.8406 Low frequencies --- 6.2785 194.3930 337.1400 Diagonal vibrational polarizability: 2.7242648 2.6607724 10.8005490 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 -- 6.2603 194.3930 337.1400 Red. masses -- 3.1295 3.1735 2.5157 Frc consts -- 0.0001 0.0707 0.1685 IR Inten -- 0.0000 0.8185 0.0685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 -0.01 -0.01 8 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 0.01 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 1 0.00 0.00 0.25 0.01 0.00 -0.22 -0.36 0.24 0.00 13 1 0.00 0.00 0.41 0.01 0.00 -0.28 0.01 0.49 0.00 14 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 15 1 0.00 0.00 -0.41 -0.01 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 -0.25 -0.01 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2464 410.8063 419.8642 Red. masses -- 2.0942 2.2766 2.9214 Frc consts -- 0.1841 0.2264 0.3034 IR Inten -- 0.0001 9.2764 2.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 -0.01 -0.01 -0.11 0.07 0.02 -0.01 3 6 0.00 0.00 -0.10 0.00 -0.01 0.20 -0.02 0.19 0.01 4 6 0.00 0.00 0.10 0.00 -0.01 0.20 0.02 0.19 0.01 5 6 0.00 0.00 0.09 0.01 -0.01 -0.11 -0.07 0.02 -0.01 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.01 0.58 -0.01 0.01 -0.02 0.04 -0.18 0.00 8 1 0.00 0.00 -0.10 -0.02 -0.01 -0.45 0.22 0.02 -0.03 9 1 0.00 0.00 0.10 0.02 -0.01 -0.45 -0.22 0.02 -0.03 10 1 0.00 -0.01 -0.58 0.01 0.01 -0.02 -0.04 -0.18 0.00 11 6 0.00 0.00 -0.03 0.00 0.01 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 0.13 -0.02 0.01 -0.47 0.47 -0.05 -0.02 13 1 0.00 0.00 -0.30 0.00 0.03 0.13 0.06 -0.32 0.01 14 6 0.00 0.00 0.03 0.00 0.01 -0.06 -0.17 -0.04 0.00 15 1 0.00 0.00 0.30 0.00 0.03 0.13 -0.06 -0.32 0.01 16 1 0.00 0.00 -0.13 0.02 0.01 -0.47 -0.47 -0.05 -0.02 7 8 9 A A A Frequencies -- 473.6404 553.9260 576.4696 Red. masses -- 4.7206 6.8408 1.0733 Frc consts -- 0.6239 1.2367 0.2101 IR Inten -- 0.4206 0.8622 12.3085 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 0.00 -0.28 0.02 0.00 0.00 0.00 -0.01 2 6 0.18 0.11 -0.01 -0.05 0.36 0.00 0.00 0.00 0.02 3 6 0.19 -0.01 0.01 0.17 0.02 0.00 0.00 0.00 -0.05 4 6 -0.19 -0.01 0.01 0.17 -0.02 0.00 0.00 0.00 -0.05 5 6 -0.18 0.11 -0.01 -0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 0.12 0.00 -0.28 -0.02 0.00 0.00 0.00 -0.01 7 1 0.24 -0.04 0.00 -0.16 -0.20 -0.01 0.00 0.00 0.11 8 1 0.08 0.11 -0.02 -0.04 0.33 0.02 0.00 0.00 0.25 9 1 -0.08 0.11 -0.02 -0.04 -0.33 -0.01 0.00 0.00 0.25 10 1 -0.24 -0.04 0.00 -0.16 0.20 0.01 0.00 0.00 0.11 11 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 12 1 0.13 -0.18 -0.03 0.16 0.02 0.02 0.00 0.00 -0.43 13 1 -0.20 -0.40 0.01 0.17 0.03 -0.02 -0.01 0.00 0.48 14 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 15 1 0.20 -0.40 0.01 0.17 -0.03 0.02 0.01 0.00 0.48 16 1 -0.13 -0.18 -0.03 0.16 -0.02 -0.02 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9986 707.7183 805.4298 Red. masses -- 1.1191 2.6667 1.2645 Frc consts -- 0.2334 0.7870 0.4833 IR Inten -- 0.0022 0.0024 72.9339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 -0.01 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.01 0.00 0.05 7 1 0.00 0.00 0.12 0.00 0.00 0.06 -0.01 -0.01 -0.60 8 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.01 -0.01 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.01 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 1 0.00 0.00 0.48 0.00 0.00 -0.08 -0.01 0.00 0.16 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.01 0.00 0.16 16 1 0.01 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6218 836.7306 895.7791 Red. masses -- 5.9633 3.4504 1.5247 Frc consts -- 2.3488 1.4233 0.7209 IR Inten -- 2.0236 0.7502 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 -0.22 0.01 0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 -0.01 -0.01 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 -0.01 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.22 0.01 0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 7 1 0.34 0.05 -0.05 0.14 -0.11 0.00 0.00 0.00 0.39 8 1 -0.09 -0.21 -0.03 0.26 0.15 -0.01 0.00 0.01 0.56 9 1 0.09 -0.21 -0.03 0.26 -0.15 0.01 0.00 -0.01 -0.56 10 1 -0.34 0.05 -0.05 0.14 0.11 0.00 0.00 0.00 -0.39 11 6 0.15 0.05 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.02 0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 13 1 0.22 0.23 0.02 -0.03 0.11 0.00 0.00 0.00 0.10 14 6 -0.15 0.05 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 15 1 -0.22 0.23 0.02 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 1 -0.02 0.06 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 951.5091 954.1842 958.9161 Red. masses -- 1.5680 1.5647 1.4496 Frc consts -- 0.8364 0.8393 0.7854 IR Inten -- 5.9379 2.6773 0.0375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 2 6 -0.05 -0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 3 6 0.03 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 4 6 0.03 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 5 6 -0.05 0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 1 -0.08 0.05 0.00 0.08 -0.16 0.01 0.00 -0.01 -0.42 8 1 -0.05 -0.07 0.00 0.11 0.08 -0.01 0.00 0.01 0.54 9 1 -0.05 0.07 0.00 -0.11 0.08 -0.01 0.00 0.01 0.54 10 1 -0.08 -0.05 0.00 -0.08 -0.16 0.01 0.00 -0.01 -0.42 11 6 0.09 -0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 1 -0.43 -0.04 0.00 -0.43 -0.04 0.00 -0.01 0.00 -0.02 13 1 0.27 0.45 0.00 0.25 0.42 0.00 0.01 0.01 -0.10 14 6 0.09 0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 15 1 0.27 -0.45 0.00 -0.25 0.42 0.00 -0.01 0.01 -0.10 16 1 -0.43 0.04 0.00 0.43 -0.04 0.00 0.01 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7439 1029.2068 1036.7962 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0116 187.9195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.01 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 10 1 0.00 -0.01 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 -0.07 0.01 0.00 -0.49 -0.01 0.00 0.49 14 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 0.07 0.01 0.00 0.49 0.01 0.00 0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.01 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1643 1163.6095 1194.5472 Red. masses -- 1.8777 1.4189 1.0638 Frc consts -- 1.3366 1.1320 0.8944 IR Inten -- 3.3489 16.1368 3.3833 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 5 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 6 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 8 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 10 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 11 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 13 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 14 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 15 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 16 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0393 1314.9724 1330.1337 Red. masses -- 1.3564 1.2502 1.1720 Frc consts -- 1.2850 1.2737 1.2217 IR Inten -- 0.0114 7.3983 33.1796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 2 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 3 6 0.07 0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 4 6 -0.07 0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 5 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 6 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 7 1 0.00 -0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 8 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 9 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 12 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 13 1 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 14 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 15 1 -0.04 0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 16 1 0.14 -0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 28 29 30 A A A Frequencies -- 1354.6476 1378.1561 1414.9867 Red. masses -- 1.5153 1.7725 6.0162 Frc consts -- 1.6384 1.9835 7.0970 IR Inten -- 2.0707 4.0570 23.3441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 2 6 -0.08 -0.05 0.00 -0.07 0.01 0.00 -0.19 -0.13 0.00 3 6 0.07 0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 4 6 -0.07 0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 5 6 0.08 -0.05 0.00 -0.07 -0.01 0.00 -0.19 0.13 0.00 6 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 7 1 0.15 -0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 8 1 0.20 -0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 9 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 10 1 -0.15 -0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 11 6 -0.04 -0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 12 1 0.34 -0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 0.00 13 1 0.15 0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 14 6 0.04 -0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 15 1 -0.15 0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 16 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 31 32 33 A A A Frequencies -- 1715.7897 1748.6182 1748.6741 Red. masses -- 10.1087 9.7157 9.4834 Frc consts -- 17.5337 17.5031 17.0857 IR Inten -- 0.3046 1.3173 0.9131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.00 -0.17 0.14 0.00 0.21 -0.11 0.00 2 6 0.40 -0.18 0.00 0.13 -0.09 0.00 -0.20 0.09 0.00 3 6 -0.14 0.08 0.00 0.43 -0.34 0.00 -0.22 0.10 0.00 4 6 -0.14 -0.08 0.00 0.27 0.25 0.00 0.40 0.25 0.00 5 6 0.40 0.18 0.00 0.02 0.04 0.00 0.23 0.12 0.00 6 6 -0.31 -0.30 0.00 -0.04 -0.07 0.00 -0.27 -0.16 0.00 7 1 -0.22 0.05 0.00 -0.09 -0.05 0.00 0.02 0.18 0.00 8 1 -0.04 -0.16 0.00 0.12 -0.10 0.00 -0.01 0.08 0.00 9 1 -0.04 0.16 0.00 0.10 0.04 0.00 0.06 0.12 0.00 10 1 -0.22 -0.05 0.00 -0.07 -0.05 0.00 -0.06 0.18 0.00 11 6 0.07 0.06 0.00 -0.23 -0.16 0.00 -0.35 -0.21 0.00 12 1 0.01 0.06 0.00 -0.03 -0.14 0.00 0.03 -0.21 0.00 13 1 0.03 -0.01 0.00 -0.13 0.07 0.00 -0.20 0.11 0.00 14 6 0.07 -0.06 0.00 -0.37 0.24 0.00 0.19 -0.11 0.00 15 1 0.03 0.01 0.00 -0.21 -0.12 0.00 0.11 0.07 0.00 16 1 0.01 -0.06 0.00 -0.01 0.23 0.00 -0.04 -0.12 0.00 34 35 36 A A A Frequencies -- 1766.0273 2726.9593 2727.0285 Red. masses -- 9.7947 1.0956 1.0942 Frc consts -- 17.9986 4.8003 4.7941 IR Inten -- 0.0368 42.9249 37.5167 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 8 1 0.10 0.15 0.00 0.00 0.06 0.00 0.00 0.09 0.00 9 1 -0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 10 1 -0.04 0.20 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 11 6 0.19 0.12 0.00 0.04 -0.06 0.00 -0.03 0.05 0.00 12 1 -0.02 0.12 0.00 0.04 0.51 0.00 -0.03 -0.42 0.00 13 1 0.10 -0.04 0.00 -0.54 0.19 -0.01 0.44 -0.16 0.00 14 6 -0.19 0.12 0.00 0.03 0.05 0.00 0.04 0.06 0.00 15 1 -0.10 -0.04 0.00 -0.45 -0.16 0.00 -0.53 -0.19 0.01 16 1 0.02 0.12 0.00 0.03 -0.42 0.00 0.04 -0.51 0.00 37 38 39 A A A Frequencies -- 2744.9850 2748.5873 2755.6360 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7504 4.7594 4.8020 IR Inten -- 97.3712 38.6969 97.4684 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 2 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 7 1 -0.39 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.25 0.00 8 1 -0.01 0.54 -0.01 -0.01 0.60 -0.01 -0.01 0.44 0.00 9 1 0.01 0.54 0.00 -0.01 -0.61 0.01 0.01 0.44 0.00 10 1 0.39 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 13 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 16 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.4687 2781.9136 2788.6823 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8638 4.8076 4.8319 IR Inten -- 190.8998 239.0019 115.1723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 8 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 9 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 12 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.52 0.00 13 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 14 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.53 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.81141 766.086521326.81883 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00007 Z 0.00000 0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06528 Rotational constants (GHZ): 3.21809 2.35579 1.36020 Zero-point vibrational energy 325785.1 (Joules/Mol) 77.86450 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.01 279.69 485.07 555.72 591.06 (Kelvin) 604.09 681.46 796.98 829.41 856.07 1018.25 1158.83 1176.37 1203.87 1288.82 1369.01 1372.86 1379.66 1415.39 1480.80 1491.72 1581.45 1674.17 1718.68 1824.42 1891.95 1913.76 1949.03 1982.86 2035.85 2468.64 2515.87 2515.95 2540.92 3923.48 3923.58 3949.42 3954.60 3964.74 3977.45 4002.55 4012.29 Zero-point correction= 0.124085 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090829 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 86.993 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.321 Vibration 1 0.593 1.987 8.942 Vibration 2 0.635 1.848 2.186 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.447 0.924 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.727 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.166672D-41 -41.778138 -96.197717 Total V=0 0.198092D+16 15.296866 35.222336 Vib (Bot) 0.147797D-54 -54.830334 -126.251511 Vib (Bot) 1 0.331001D+02 1.519829 3.499536 Vib (Bot) 2 0.102790D+01 0.011952 0.027522 Vib (Bot) 3 0.551758D+00 -0.258251 -0.594646 Vib (Bot) 4 0.466055D+00 -0.331563 -0.763452 Vib (Bot) 5 0.430411D+00 -0.366117 -0.843015 Vib (Bot) 6 0.418249D+00 -0.378565 -0.871679 Vib (Bot) 7 0.355029D+00 -0.449736 -1.035556 Vib (Bot) 8 0.282241D+00 -0.549380 -1.264995 Vib (Bot) 9 0.265271D+00 -0.576310 -1.327004 Vib (Bot) 10 0.252248D+00 -0.598172 -1.377342 Vib (V=0) 0.175659D+03 2.244669 5.168542 Vib (V=0) 1 0.336039D+02 1.526389 3.514641 Vib (V=0) 2 0.164306D+01 0.215653 0.496560 Vib (V=0) 3 0.124461D+01 0.095032 0.218818 Vib (V=0) 4 0.118353D+01 0.073178 0.168498 Vib (V=0) 5 0.115974D+01 0.064360 0.148194 Vib (V=0) 6 0.115187D+01 0.061403 0.141385 Vib (V=0) 7 0.111323D+01 0.046583 0.107262 Vib (V=0) 8 0.107416D+01 0.031069 0.071539 Vib (V=0) 9 0.106601D+01 0.027762 0.063924 Vib (V=0) 10 0.106003D+01 0.025317 0.058293 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270271D+06 5.431800 12.507181 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001876 -0.000011177 0.000009942 2 6 0.000005637 -0.000007574 0.000000259 3 6 0.000008860 -0.000038063 0.000010355 4 6 0.000000099 0.000026369 -0.000014751 5 6 -0.000001029 0.000012007 -0.000004177 6 6 -0.000001719 0.000006923 -0.000006606 7 1 -0.000006280 -0.000008754 0.000001065 8 1 0.000007291 0.000009635 -0.000002745 9 1 0.000007497 -0.000004053 0.000003749 10 1 -0.000010815 0.000004940 -0.000004001 11 6 0.000012701 0.000010349 -0.000010654 12 1 -0.000005327 0.000006348 0.000006471 13 1 -0.000008510 0.000001458 0.000001420 14 6 -0.000006544 0.000003437 0.000010188 15 1 -0.000001005 -0.000005366 -0.000004002 16 1 0.000001018 -0.000006477 0.000003487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038063 RMS 0.000009644 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046271 RMS 0.000008737 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 --- 0.00002 0.00750 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02339 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10775 0.10935 0.11209 Eigenvalues --- 0.11224 0.14609 0.14737 0.15351 0.16554 Eigenvalues --- 0.18517 0.26235 0.26378 0.26901 0.26946 Eigenvalues --- 0.27528 0.27963 0.28032 0.28087 0.37889 Eigenvalues --- 0.38724 0.39904 0.42615 0.66344 0.71792 Eigenvalues --- 0.75017 0.76605 Angle between quadratic step and forces= 88.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00964546 RMS(Int)= 0.00002126 Iteration 2 RMS(Cart)= 0.00003681 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00001 0.00000 0.00000 0.00001 2.54499 R2 2.75553 0.00002 0.00000 0.00003 0.00004 2.75557 R3 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R4 2.78436 0.00000 0.00000 -0.00001 -0.00001 2.78435 R5 2.05988 -0.00001 0.00000 -0.00002 -0.00002 2.05986 R6 2.81079 0.00005 0.00000 0.00010 0.00010 2.81088 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78434 0.00000 0.00000 0.00001 0.00001 2.78435 R9 2.53901 0.00001 0.00000 0.00002 0.00002 2.53902 R10 2.54498 0.00001 0.00000 0.00001 0.00001 2.54499 R11 2.05988 -0.00001 0.00000 -0.00002 -0.00002 2.05986 R12 2.05728 0.00001 0.00000 0.00004 0.00004 2.05732 R13 2.03994 0.00000 0.00000 0.00001 0.00001 2.03996 R14 2.04085 -0.00001 0.00000 -0.00002 -0.00002 2.04082 R15 2.04084 -0.00001 0.00000 -0.00002 -0.00002 2.04082 R16 2.03993 0.00001 0.00000 0.00003 0.00003 2.03996 A1 2.10625 0.00000 0.00000 -0.00002 -0.00002 2.10623 A2 2.12943 0.00000 0.00000 -0.00002 -0.00001 2.12942 A3 2.04751 0.00000 0.00000 0.00003 0.00003 2.04754 A4 2.13212 0.00001 0.00000 0.00008 0.00007 2.13219 A5 2.12047 0.00000 0.00000 0.00002 0.00002 2.12049 A6 2.03059 -0.00001 0.00000 -0.00010 -0.00010 2.03050 A7 2.04474 0.00000 0.00000 0.00004 0.00002 2.04476 A8 2.09619 -0.00001 0.00000 -0.00009 -0.00008 2.09611 A9 2.14226 0.00002 0.00000 0.00005 0.00006 2.14231 A10 2.04476 -0.00001 0.00000 0.00002 0.00000 2.04476 A11 2.14224 0.00002 0.00000 0.00007 0.00008 2.14231 A12 2.09619 -0.00001 0.00000 -0.00009 -0.00008 2.09611 A13 2.13213 0.00000 0.00000 0.00007 0.00006 2.13219 A14 2.03058 -0.00001 0.00000 -0.00008 -0.00008 2.03050 A15 2.12048 0.00000 0.00000 0.00001 0.00002 2.12049 A16 2.10623 0.00000 0.00000 0.00000 -0.00001 2.10623 A17 2.04751 0.00000 0.00000 0.00003 0.00003 2.04754 A18 2.12944 0.00000 0.00000 -0.00002 -0.00002 2.12942 A19 2.15342 0.00000 0.00000 0.00001 0.00001 2.15342 A20 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15865 0.00000 0.00000 0.00002 0.00002 2.15867 A23 2.15343 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 D1 -0.00133 0.00000 0.00000 0.00108 0.00108 -0.00025 D2 3.14154 0.00000 0.00000 0.00013 0.00013 -3.14152 D3 3.14026 0.00000 0.00000 0.00104 0.00104 3.14130 D4 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00004 D5 -0.00542 0.00000 0.00000 0.00395 0.00395 -0.00148 D6 3.13635 0.00000 0.00000 0.00380 0.00380 3.14015 D7 3.13617 0.00000 0.00000 0.00398 0.00398 3.14015 D8 -0.00524 0.00000 0.00000 0.00384 0.00384 -0.00141 D9 0.01324 0.00000 0.00000 -0.00976 -0.00976 0.00348 D10 -3.12659 -0.00001 0.00000 -0.01112 -0.01112 -3.13771 D11 -3.12957 0.00000 0.00000 -0.00885 -0.00885 -3.13842 D12 0.01379 0.00000 0.00000 -0.01021 -0.01021 0.00358 D13 -0.01819 0.00000 0.00000 0.01327 0.01327 -0.00491 D14 3.12217 0.00000 0.00000 0.01409 0.01409 3.13626 D15 3.12159 0.00000 0.00000 0.01467 0.01467 3.13626 D16 -0.02123 0.00000 0.00000 0.01549 0.01549 -0.00575 D17 3.13942 0.00000 0.00000 0.00158 0.00158 3.14100 D18 -0.00177 0.00000 0.00000 0.00131 0.00131 -0.00046 D19 -0.00031 0.00000 0.00000 0.00014 0.00014 -0.00017 D20 -3.14149 0.00000 0.00000 -0.00013 -0.00013 3.14156 D21 0.01255 0.00000 0.00000 -0.00907 -0.00907 0.00348 D22 -3.13011 0.00000 0.00000 -0.00831 -0.00831 -3.13842 D23 -3.12785 0.00001 0.00000 -0.00986 -0.00986 -3.13771 D24 0.01268 0.00000 0.00000 -0.00910 -0.00910 0.00358 D25 3.14110 0.00001 0.00000 0.00046 0.00046 3.14156 D26 -0.00072 0.00000 0.00000 0.00055 0.00055 -0.00017 D27 -0.00176 0.00001 0.00000 0.00130 0.00130 -0.00046 D28 3.13961 -0.00001 0.00000 0.00139 0.00139 3.14100 D29 -0.00061 0.00000 0.00000 0.00036 0.00036 -0.00025 D30 3.14079 0.00000 0.00000 0.00051 0.00051 3.14130 D31 -3.14109 0.00000 0.00000 -0.00044 -0.00044 -3.14152 D32 0.00032 0.00000 0.00000 -0.00029 -0.00029 0.00004 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.027864 0.001800 NO RMS Displacement 0.009646 0.001200 NO Predicted change in Energy=-3.755723D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C8H8|ZWL115|24-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.5082692042,-1.1779516425,-0.2334009007|C,-1.4 288950937,-1.4103302532,0.5377558362|C,-0.4546300732,-0.3536882831,0.8 622310997|C,-0.7176922654,1.0037908763,0.3141264025|C,-1.9171619627,1. 1692145683,-0.5254260242|C,-2.7579127439,0.1492504632,-0.7833639747|H, -3.2259156753,-1.9608859047,-0.4725729917|H,-1.2294515091,-2.397100686 5,0.9557277359|H,-2.0911699195,2.1666527478,-0.9291925569|H,-3.6439018 315,0.2744807153,-1.4034762004|C,0.0844925771,2.0537651919,0.557583273 8|H,-0.0962399355,3.0429326106,0.1649171811|H,0.9757063526,1.998455151 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:18:38 2018.