Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3980. 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 17-Dec-2017 ****************************************** %chk=C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3 \Reactants\xylylene_opt2_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.70097 1.47043 0.3306 C 0.62062 0.74378 0.00001 C 0.62059 -0.74379 0.00001 C 1.70093 -1.47046 -0.33061 H -0.67428 2.50565 0.00002 H 1.71209 2.55004 0.33398 C -0.69077 1.41592 0.00001 C -0.6908 -1.41591 0.00001 H 1.71202 -2.55007 -0.33402 C -1.84886 -0.72912 -0.00001 C -1.84884 0.72915 -0.00001 H -0.67433 -2.50564 0.00002 H -2.81608 -1.22863 -0.00002 H -2.81604 1.22869 -0.00001 H 2.64738 1.03788 0.6202 H 2.64734 -1.03793 -0.62024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 estimate D2E/DX2 ! ! R2 R(1,6) 1.0797 estimate D2E/DX2 ! ! R3 R(1,15) 1.0801 estimate D2E/DX2 ! ! R4 R(2,3) 1.4876 estimate D2E/DX2 ! ! R5 R(2,7) 1.4736 estimate D2E/DX2 ! ! R6 R(3,4) 1.3433 estimate D2E/DX2 ! ! R7 R(3,8) 1.4736 estimate D2E/DX2 ! ! R8 R(4,9) 1.0797 estimate D2E/DX2 ! ! R9 R(4,16) 1.0801 estimate D2E/DX2 ! ! R10 R(5,7) 1.0898 estimate D2E/DX2 ! ! R11 R(7,11) 1.3464 estimate D2E/DX2 ! ! R12 R(8,10) 1.3464 estimate D2E/DX2 ! ! R13 R(8,12) 1.0898 estimate D2E/DX2 ! ! R14 R(10,11) 1.4583 estimate D2E/DX2 ! ! R15 R(10,13) 1.0886 estimate D2E/DX2 ! ! R16 R(11,14) 1.0886 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.3644 estimate D2E/DX2 ! ! A2 A(2,1,15) 123.645 estimate D2E/DX2 ! ! A3 A(6,1,15) 112.9906 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.7488 estimate D2E/DX2 ! ! A5 A(1,2,7) 117.9683 estimate D2E/DX2 ! ! A6 A(3,2,7) 117.1358 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.7476 estimate D2E/DX2 ! ! A8 A(2,3,8) 117.1378 estimate D2E/DX2 ! ! A9 A(4,3,8) 117.9673 estimate D2E/DX2 ! ! A10 A(3,4,9) 123.3645 estimate D2E/DX2 ! ! A11 A(3,4,16) 123.645 estimate D2E/DX2 ! ! A12 A(9,4,16) 112.9905 estimate D2E/DX2 ! ! A13 A(2,7,5) 116.2702 estimate D2E/DX2 ! ! A14 A(2,7,11) 122.1939 estimate D2E/DX2 ! ! A15 A(5,7,11) 121.5359 estimate D2E/DX2 ! ! A16 A(3,8,10) 122.193 estimate D2E/DX2 ! ! A17 A(3,8,12) 116.2706 estimate D2E/DX2 ! ! A18 A(10,8,12) 121.5364 estimate D2E/DX2 ! ! A19 A(8,10,11) 120.6695 estimate D2E/DX2 ! ! A20 A(8,10,13) 122.0162 estimate D2E/DX2 ! ! A21 A(11,10,13) 117.3142 estimate D2E/DX2 ! ! A22 A(7,11,10) 120.67 estimate D2E/DX2 ! ! A23 A(7,11,14) 122.0157 estimate D2E/DX2 ! ! A24 A(10,11,14) 117.3143 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.9989 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -17.1491 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 0.0007 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 162.8526 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -34.03 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 162.9855 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 162.9846 estimate D2E/DX2 ! ! D8 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,7,5) 16.1788 estimate D2E/DX2 ! ! D10 D(1,2,7,11) -163.8212 estimate D2E/DX2 ! ! D11 D(3,2,7,5) 179.9993 estimate D2E/DX2 ! ! D12 D(3,2,7,11) -0.0007 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.9998 estimate D2E/DX2 ! ! D14 D(2,3,4,16) 0.0 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -17.1482 estimate D2E/DX2 ! ! D16 D(8,3,4,16) 162.8515 estimate D2E/DX2 ! ! D17 D(2,3,8,10) 0.0008 estimate D2E/DX2 ! ! D18 D(2,3,8,12) -179.9991 estimate D2E/DX2 ! ! D19 D(4,3,8,10) -163.8187 estimate D2E/DX2 ! ! D20 D(4,3,8,12) 16.1813 estimate D2E/DX2 ! ! D21 D(2,7,11,10) 0.0006 estimate D2E/DX2 ! ! D22 D(2,7,11,14) -179.9996 estimate D2E/DX2 ! ! D23 D(5,7,11,10) -179.9994 estimate D2E/DX2 ! ! D24 D(5,7,11,14) 0.0004 estimate D2E/DX2 ! ! D25 D(3,8,10,11) -0.0011 estimate D2E/DX2 ! ! D26 D(3,8,10,13) 179.9994 estimate D2E/DX2 ! ! D27 D(12,8,10,11) 179.9989 estimate D2E/DX2 ! ! D28 D(12,8,10,13) -0.0006 estimate D2E/DX2 ! ! D29 D(8,10,11,7) 0.0003 estimate D2E/DX2 ! ! D30 D(8,10,11,14) -179.9995 estimate D2E/DX2 ! ! D31 D(13,10,11,7) 179.9999 estimate D2E/DX2 ! ! D32 D(13,10,11,14) 0.0 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 1.700967 1.470430 0.330599 2 6 0 0.620616 0.743783 0.000007 3 6 0 0.620585 -0.743786 0.000006 4 6 0 1.700926 -1.470463 -0.330612 5 1 0 -0.674280 2.505645 0.000022 6 1 0 1.712086 2.550042 0.333978 7 6 0 -0.690767 1.415920 0.000009 8 6 0 -0.690802 -1.415914 0.000006 9 1 0 1.712018 -2.550075 -0.334017 10 6 0 -1.848857 -0.729120 -0.000010 11 6 0 -1.848835 0.729154 -0.000005 12 1 0 -0.674331 -2.505636 0.000020 13 1 0 -2.816077 -1.228625 -0.000019 14 1 0 -2.816040 1.228691 -0.000010 15 1 0 2.647377 1.037879 0.620199 16 1 0 2.647337 -1.037930 -0.620236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343304 0.000000 3 C 2.485813 1.487569 0.000000 4 C 3.014307 2.485812 1.343318 0.000000 5 H 2.612039 2.186530 3.497925 4.643313 0.000000 6 H 1.079675 2.136683 3.486003 4.075078 2.410029 7 C 2.415088 1.473599 2.526653 3.763072 1.089850 8 C 3.763088 2.526679 1.473598 2.415088 3.921594 9 H 4.075082 3.486005 2.136697 1.079674 5.600562 10 C 4.189102 2.875368 2.469486 3.641407 3.441415 11 C 3.641412 2.469494 2.875341 4.189083 2.129671 12 H 4.643320 3.497944 2.186532 2.612039 5.011281 13 H 5.272371 3.962481 3.470694 4.535537 4.304889 14 H 4.535537 3.470697 3.962456 5.272354 2.493541 15 H 1.080121 2.139834 2.768908 2.844571 3.684069 16 H 2.844569 2.768899 2.139847 1.080121 4.896405 6 7 8 9 10 6 H 0.000000 7 C 2.677960 0.000000 8 C 4.649109 2.831834 0.000000 9 H 5.143676 4.649092 2.677953 0.000000 10 C 4.852295 2.437697 1.346394 4.013386 0.000000 11 C 4.013395 1.346391 2.437695 4.852275 1.458274 12 H 5.600571 3.921590 1.089846 2.410024 2.129676 13 H 5.907126 3.392722 2.133511 4.728787 1.088586 14 H 4.728789 2.133504 3.392723 5.907109 2.183682 15 H 1.800925 3.416249 4.189174 3.828686 4.870633 16 H 3.828676 4.189155 3.416248 1.800924 4.549265 11 12 13 14 15 11 C 0.000000 12 H 3.441413 0.000000 13 H 2.183679 2.493558 0.000000 14 H 1.088587 4.304894 2.457316 0.000000 15 H 4.549273 4.896413 5.947356 5.501817 0.000000 16 H 4.870610 3.684069 5.501812 5.947331 2.418193 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 1.716670 -1.495210 -0.189150 2 6 0 0.636315 -0.740404 0.070782 3 6 0 0.636276 0.740413 -0.070797 4 6 0 1.716613 1.495263 0.189158 5 1 0 -0.658572 -2.494276 0.238453 6 1 0 1.727795 -2.570243 -0.089761 7 6 0 -0.675065 -1.409497 0.134751 8 6 0 -0.675115 1.409482 -0.134768 9 1 0 1.727699 2.570298 0.089795 10 6 0 -1.833166 0.725801 -0.069386 11 6 0 -1.833136 -0.725853 0.069401 12 1 0 -0.658649 2.494256 -0.238497 13 1 0 -2.800389 1.223035 -0.116918 14 1 0 -2.800339 -1.223127 0.116950 15 1 0 2.663078 -1.092180 -0.518603 16 1 0 2.663026 1.092264 0.518634 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1459364 2.3926573 1.3755400 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.244035909264 -2.825538119685 -0.357441073127 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 1.202460676517 -1.399160196017 0.133758600258 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 1.202387148750 1.399176996030 -0.133787658658 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 3.243928506662 2.825637814970 0.357456470933 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.244520431802 -4.713498660029 0.450611374277 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 H6 Shell 6 S 6 bf 18 - 18 3.265058909164 -4.857055400453 -0.169622858745 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 C7 Shell 7 SP 6 bf 19 - 22 -1.275687295513 -2.663562804381 0.254642296074 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 C8 Shell 8 SP 6 bf 23 - 26 -1.275781888604 2.663535768920 -0.254674263123 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.264877098929 4.857159965533 0.169687441628 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.464181784892 1.371565967885 -0.131120513221 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 C11 Shell 11 SP 6 bf 32 - 35 -3.464125558996 -1.371663721617 0.131149340961 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 36 - 36 -1.244667158365 4.713461458587 -0.450693583133 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 37 - 37 -5.291967713872 2.311200482315 -0.220942812799 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 H14 Shell 14 S 6 bf 38 - 38 -5.291873104267 -2.311375493385 0.221003167730 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 H15 Shell 15 S 6 bf 39 - 39 5.032487635692 -2.063921986583 -0.980018398291 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 5.032390485388 2.064079397385 0.980076468745 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 186.7400959296 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=898175. 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) = 0.941410918469E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0038 ********************************************************************** 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 -- -1.08728 -1.00636 -0.99033 -0.90050 -0.82831 Alpha occ. eigenvalues -- -0.76469 -0.71815 -0.62365 -0.59919 -0.59012 Alpha occ. eigenvalues -- -0.52489 -0.51782 -0.51395 -0.48279 -0.48057 Alpha occ. eigenvalues -- -0.44611 -0.42440 -0.39421 -0.39389 -0.31483 Alpha virt. eigenvalues -- -0.02387 0.04022 0.04161 0.09525 0.14408 Alpha virt. eigenvalues -- 0.14665 0.15853 0.17179 0.19420 0.20068 Alpha virt. eigenvalues -- 0.20233 0.21434 0.21838 0.22174 0.22192 Alpha virt. eigenvalues -- 0.22699 0.22737 0.22979 0.23245 0.23997 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08728 -1.00636 -0.99033 -0.90050 -0.82831 1 1 C 1S 0.19052 -0.32916 0.31676 -0.34164 0.30270 2 1PX -0.08800 0.06450 -0.10842 0.02865 0.10451 3 1PY 0.06301 -0.08450 0.01333 -0.01296 -0.01408 4 1PZ 0.01512 -0.01809 0.02168 -0.00621 -0.01405 5 2 C 1S 0.39253 -0.30304 0.30528 -0.13407 -0.15538 6 1PX -0.05428 -0.17429 -0.00258 -0.16070 0.24636 7 1PY 0.04161 -0.01365 -0.20735 0.09270 -0.07177 8 1PZ -0.01955 0.02958 -0.01810 0.03659 -0.01938 9 3 C 1S 0.39252 -0.30296 -0.30536 0.13408 -0.15538 10 1PX -0.05428 -0.17429 0.00255 0.16070 0.24636 11 1PY -0.04161 0.01370 -0.20735 0.09270 0.07179 12 1PZ 0.01955 -0.02958 -0.01811 0.03659 0.01938 13 4 C 1S 0.19051 -0.32908 -0.31683 0.34165 0.30271 14 1PX -0.08799 0.06447 0.10844 -0.02865 0.10451 15 1PY -0.06301 0.08449 0.01336 -0.01297 0.01408 16 1PZ -0.01512 0.01809 0.02169 -0.00621 0.01406 17 5 H 1S 0.11037 0.03066 0.17180 0.12104 -0.08908 18 6 H 1S 0.06391 -0.11311 0.14281 -0.15020 0.14835 19 7 C 1S 0.35093 0.13498 0.37054 0.29267 -0.21546 20 1PX 0.00531 -0.18466 0.04346 -0.19110 -0.15107 21 1PY 0.11665 0.05574 -0.00013 0.01450 -0.01201 22 1PZ -0.01383 -0.00079 -0.00700 0.00730 -0.00380 23 8 C 1S 0.35092 0.13506 -0.37052 -0.29267 -0.21546 24 1PX 0.00532 -0.18464 -0.04351 0.19111 -0.15106 25 1PY -0.11665 -0.05574 -0.00014 0.01450 0.01200 26 1PZ 0.01383 0.00079 -0.00700 0.00730 0.00380 27 9 H 1S 0.06390 -0.11307 -0.14284 0.15020 0.14836 28 10 C 1S 0.33153 0.37611 -0.16625 -0.29270 0.27960 29 1PX 0.11600 0.02672 -0.08243 -0.07444 -0.19448 30 1PY -0.04568 -0.06202 -0.11460 -0.19120 -0.12499 31 1PZ 0.00497 0.00490 0.00866 0.02125 0.01258 32 11 C 1S 0.33153 0.37608 0.16633 0.29268 0.27961 33 1PX 0.11600 0.02670 0.08243 0.07445 -0.19449 34 1PY 0.04568 0.06204 -0.11458 -0.19120 0.12497 35 1PZ -0.00497 -0.00490 0.00865 0.02125 -0.01258 36 12 H 1S 0.11037 0.03069 -0.17180 -0.12104 -0.08908 37 13 H 1S 0.09754 0.14653 -0.06640 -0.14342 0.19296 38 14 H 1S 0.09754 0.14652 0.06644 0.14342 0.19296 39 15 H 1S 0.06631 -0.14195 0.09733 -0.14171 0.19577 40 16 H 1S 0.06631 -0.14192 -0.09736 0.14171 0.19577 6 7 8 9 10 O O O O O Eigenvalues -- -0.76469 -0.71815 -0.62365 -0.59919 -0.59012 1 1 C 1S -0.17286 -0.25148 0.09554 -0.01788 -0.03053 2 1PX -0.05098 -0.21516 0.23141 0.19357 -0.24974 3 1PY 0.18327 0.06666 -0.11870 0.27114 0.25833 4 1PZ 0.00552 0.05911 -0.06774 -0.05979 0.05104 5 2 C 1S 0.22813 0.20044 -0.09979 -0.02878 0.20887 6 1PX 0.03539 -0.15712 -0.13945 0.17389 0.14624 7 1PY 0.31046 -0.11099 0.06824 0.26179 -0.08305 8 1PZ -0.01873 0.04523 -0.00070 -0.02574 -0.04690 9 3 C 1S 0.22813 -0.20045 -0.09978 -0.02880 -0.20887 10 1PX 0.03541 0.15712 -0.13945 0.17389 -0.14624 11 1PY -0.31046 -0.11098 -0.06824 -0.26178 -0.08304 12 1PZ 0.01873 0.04523 0.00070 0.02573 -0.04691 13 4 C 1S -0.17286 0.25148 0.09553 -0.01788 0.03053 14 1PX -0.05097 0.21516 0.23140 0.19359 0.24971 15 1PY -0.18327 0.06668 0.11870 -0.27112 0.25835 16 1PZ -0.00553 0.05911 0.06775 0.05979 0.05104 17 5 H 1S -0.24951 0.07677 -0.19251 0.07796 -0.24503 18 6 H 1S -0.18921 -0.16035 0.11777 -0.18254 -0.19381 19 7 C 1S -0.27172 0.13890 -0.01355 0.06902 -0.17385 20 1PX 0.03663 0.28483 -0.05606 -0.29674 -0.02779 21 1PY 0.20854 -0.01703 0.28787 -0.08239 0.21745 22 1PZ -0.01628 0.01055 -0.02676 0.01124 -0.03909 23 8 C 1S -0.27173 -0.13889 -0.01356 0.06902 0.17385 24 1PX 0.03663 -0.28483 -0.05605 -0.29675 0.02779 25 1PY -0.20854 -0.01703 -0.28788 0.08240 0.21744 26 1PZ 0.01628 0.01055 0.02677 -0.01125 -0.03909 27 9 H 1S -0.18920 0.16036 0.11776 -0.18253 0.19382 28 10 C 1S 0.08982 0.23804 -0.02644 -0.02942 -0.18605 29 1PX -0.10394 -0.08312 0.35087 0.13592 0.14149 30 1PY -0.20119 0.14362 -0.15455 0.30256 -0.08213 31 1PZ 0.01856 -0.01087 0.01415 -0.03092 -0.00477 32 11 C 1S 0.08981 -0.23804 -0.02644 -0.02941 0.18606 33 1PX -0.10394 0.08311 0.35086 0.13593 -0.14148 34 1PY 0.20119 0.14362 0.15457 -0.30256 -0.08210 35 1PZ -0.01856 -0.01087 -0.01416 0.03091 -0.00477 36 12 H 1S -0.24951 -0.07676 -0.19252 0.07798 0.24502 37 13 H 1S 0.04147 0.19412 -0.26599 -0.00470 -0.20629 38 14 H 1S 0.04146 -0.19412 -0.26599 -0.00469 0.20627 39 15 H 1S -0.07396 -0.22107 0.16763 0.18403 -0.10906 40 16 H 1S -0.07395 0.22107 0.16763 0.18404 0.10905 11 12 13 14 15 O O O O O Eigenvalues -- -0.52489 -0.51782 -0.51395 -0.48279 -0.48057 1 1 C 1S 0.02305 -0.01922 0.01398 0.02166 -0.02420 2 1PX 0.16113 0.31571 0.10077 0.15494 0.15240 3 1PY 0.03748 -0.14370 0.40115 0.20287 0.28553 4 1PZ -0.07943 -0.10885 -0.18283 0.17451 -0.07946 5 2 C 1S 0.04338 0.05605 -0.01751 0.04836 -0.06501 6 1PX -0.15893 -0.31003 0.12368 0.08083 -0.02612 7 1PY 0.02564 0.25616 0.02525 0.02536 -0.15385 8 1PZ -0.01514 0.01545 -0.21405 0.33924 0.00099 9 3 C 1S -0.04337 0.05606 0.01751 -0.04832 -0.06504 10 1PX 0.15887 -0.31004 -0.12370 -0.08084 -0.02617 11 1PY 0.02559 -0.25618 0.02524 0.02528 0.15386 12 1PZ -0.01514 -0.01545 -0.21404 0.33924 -0.00081 13 4 C 1S -0.02305 -0.01922 -0.01399 -0.02165 -0.02421 14 1PX -0.16106 0.31575 -0.10076 -0.15501 0.15233 15 1PY 0.03752 0.14367 0.40116 0.20300 -0.28543 16 1PZ -0.07941 0.10887 -0.18281 0.17447 0.07955 17 5 H 1S -0.27302 0.05490 0.15099 0.03509 0.17069 18 6 H 1S -0.02660 0.09473 -0.28690 -0.12632 -0.22934 19 7 C 1S 0.07981 0.02390 0.06304 0.01592 0.07138 20 1PX -0.04128 0.19228 -0.07365 -0.01039 0.19761 21 1PY 0.42814 -0.04642 -0.18541 -0.00826 -0.17098 22 1PZ -0.04674 0.01874 -0.10798 0.35029 0.01628 23 8 C 1S -0.07980 0.02393 -0.06304 -0.01595 0.07137 24 1PX 0.04131 0.19225 0.07367 0.01031 0.19761 25 1PY 0.42815 0.04636 -0.18540 -0.00834 0.17098 26 1PZ -0.04676 -0.01874 -0.10797 0.35030 -0.01611 27 9 H 1S 0.02663 0.09470 0.28690 0.12644 -0.22929 28 10 C 1S -0.01681 -0.05180 0.07129 0.01110 0.01350 29 1PX -0.32365 -0.27099 -0.07034 -0.00845 -0.01925 30 1PY 0.02929 0.08898 0.00566 0.03334 -0.38757 31 1PZ -0.00775 -0.01283 -0.10845 0.34944 0.03779 32 11 C 1S 0.01680 -0.05179 -0.07130 -0.01111 0.01349 33 1PX 0.32359 -0.27107 0.07032 0.00846 -0.01925 34 1PY 0.02929 -0.08900 0.00566 0.03313 0.38759 35 1PZ -0.00775 0.01283 -0.10845 0.34946 -0.03761 36 12 H 1S 0.27303 0.05487 -0.15098 -0.03518 0.17067 37 13 H 1S 0.21028 0.18370 0.09255 0.01264 -0.11770 38 14 H 1S -0.21024 0.18376 -0.09254 -0.01257 -0.11771 39 15 H 1S 0.13723 0.17976 0.20571 0.12394 0.19598 40 16 H 1S -0.13720 0.17980 -0.20570 -0.12403 0.19592 16 17 18 19 20 O O O O O Eigenvalues -- -0.44611 -0.42440 -0.39421 -0.39389 -0.31483 1 1 C 1S 0.04593 -0.02910 0.00189 -0.00323 0.01839 2 1PX -0.25354 -0.00537 -0.11545 -0.13954 -0.15258 3 1PY -0.02652 -0.19947 -0.05431 -0.06177 -0.02755 4 1PZ 0.14334 0.10386 -0.32142 -0.32059 -0.42369 5 2 C 1S -0.05949 0.02967 -0.01729 -0.03545 -0.01436 6 1PX 0.30477 0.13283 -0.01351 -0.04978 -0.01523 7 1PY 0.01425 0.36081 0.06850 -0.02043 0.00612 8 1PZ -0.00063 0.05325 -0.34504 -0.36048 -0.23236 9 3 C 1S 0.05949 0.02968 -0.01712 0.03553 -0.01436 10 1PX -0.30479 0.13281 -0.01327 0.04986 -0.01524 11 1PY 0.01426 -0.36080 -0.06860 -0.02012 -0.00612 12 1PZ -0.00064 -0.05323 0.34332 -0.36212 0.23238 13 4 C 1S -0.04593 -0.02910 0.00190 0.00322 0.01839 14 1PX 0.25355 -0.00535 -0.11479 0.14010 -0.15259 15 1PY -0.02653 0.19947 0.05400 -0.06201 0.02754 16 1PZ 0.14335 -0.10383 0.31989 -0.32211 0.42370 17 5 H 1S 0.02792 0.23404 0.04339 -0.00313 0.00792 18 6 H 1S 0.05758 0.16905 0.02590 0.02584 0.00212 19 7 C 1S -0.01926 -0.02829 -0.01461 -0.00702 -0.01647 20 1PX -0.34830 -0.11168 -0.03431 -0.00070 -0.02748 21 1PY -0.04996 -0.27406 -0.09651 0.02088 0.01569 22 1PZ 0.02132 0.08947 -0.41702 0.21497 0.36657 23 8 C 1S 0.01926 -0.02828 -0.01458 0.00709 -0.01647 24 1PX 0.34831 -0.11165 -0.03429 0.00086 -0.02748 25 1PY -0.04998 0.27404 0.09662 0.02043 -0.01570 26 1PZ 0.02131 -0.08947 0.41804 0.21297 -0.36657 27 9 H 1S -0.05760 0.16905 0.02578 -0.02596 0.00212 28 10 C 1S 0.02823 0.02095 0.00018 0.00040 0.00165 29 1PX -0.30213 0.06329 0.00581 0.00616 0.00430 30 1PY -0.00471 -0.27783 -0.01801 0.04245 -0.03714 31 1PZ 0.02776 -0.00947 0.26167 0.43322 -0.32286 32 11 C 1S -0.02823 0.02094 0.00018 -0.00040 0.00165 33 1PX 0.30212 0.06331 0.00578 -0.00617 0.00431 34 1PY -0.00474 0.27783 0.01822 0.04237 0.03714 35 1PZ 0.02776 0.00946 -0.25960 0.43447 0.32285 36 12 H 1S -0.02794 0.23403 0.04341 0.00293 0.00792 37 13 H 1S 0.24083 -0.14763 -0.02330 -0.00323 -0.00791 38 14 H 1S -0.24081 -0.14765 -0.02328 0.00334 -0.00791 39 15 H 1S -0.19005 -0.11732 -0.03047 -0.04049 -0.01488 40 16 H 1S 0.19007 -0.11731 -0.03028 0.04063 -0.01488 21 22 23 24 25 V V V V V Eigenvalues -- -0.02387 0.04022 0.04161 0.09525 0.14408 1 1 C 1S -0.01147 0.00454 -0.00700 -0.02919 0.01149 2 1PX 0.14146 0.08984 -0.08214 -0.04484 -0.01136 3 1PY 0.02879 0.03088 -0.03338 -0.04546 0.10330 4 1PZ 0.42032 0.31436 -0.31172 -0.25041 -0.02126 5 2 C 1S -0.02732 -0.04867 0.03181 0.04540 0.13583 6 1PX -0.03006 -0.03841 0.05176 0.07313 0.11559 7 1PY -0.01240 -0.01615 -0.00406 -0.00808 0.50333 8 1PZ -0.24618 -0.36364 0.36525 0.41711 -0.03106 9 3 C 1S 0.02732 0.04868 0.03179 0.04540 -0.13593 10 1PX 0.03006 0.03844 0.05175 0.07313 -0.11533 11 1PY -0.01239 -0.01614 0.00407 0.00809 0.50325 12 1PZ -0.24619 -0.36380 -0.36509 -0.41709 -0.03102 13 4 C 1S 0.01147 -0.00454 -0.00700 -0.02919 -0.01153 14 1PX -0.14148 -0.08989 -0.08211 -0.04484 0.01145 15 1PY 0.02878 0.03088 0.03336 0.04546 0.10332 16 1PZ 0.42033 0.31450 0.31158 0.25040 -0.02122 17 5 H 1S -0.00043 0.00105 -0.00619 -0.01015 0.19844 18 6 H 1S 0.00357 0.00930 -0.00421 -0.00737 0.15698 19 7 C 1S 0.02428 0.02429 -0.01147 -0.00682 0.06025 20 1PX 0.03755 0.03259 -0.01130 0.00396 0.07401 21 1PY -0.01631 0.05939 0.01423 -0.04099 0.17692 22 1PZ -0.36150 0.42687 0.23491 -0.35114 -0.02026 23 8 C 1S -0.02428 -0.02430 -0.01146 -0.00683 -0.06012 24 1PX -0.03755 -0.03259 -0.01129 0.00396 -0.07375 25 1PY -0.01632 0.05939 -0.01426 0.04100 0.17681 26 1PZ -0.36150 0.42678 -0.23508 0.35113 -0.02027 27 9 H 1S -0.00356 -0.00930 -0.00420 -0.00737 -0.15694 28 10 C 1S 0.00263 0.00295 0.01018 0.01398 -0.07562 29 1PX 0.00980 0.00699 0.01187 0.01428 0.02069 30 1PY 0.03931 -0.01366 0.04759 -0.02532 0.27803 31 1PZ 0.32433 -0.25976 0.44668 -0.35248 -0.02439 32 11 C 1S -0.00263 -0.00295 0.01018 0.01398 0.07561 33 1PX -0.00979 -0.00699 0.01186 0.01428 -0.02062 34 1PY 0.03930 -0.01368 -0.04758 0.02533 0.27802 35 1PZ 0.32433 -0.25993 -0.44658 0.35248 -0.02440 36 12 H 1S 0.00043 -0.00105 -0.00619 -0.01016 -0.19843 37 13 H 1S -0.01003 -0.00950 -0.00467 -0.00287 -0.07253 38 14 H 1S 0.01004 0.00949 -0.00467 -0.00287 0.07263 39 15 H 1S -0.00629 -0.01960 0.01265 0.02085 -0.09205 40 16 H 1S 0.00629 0.01961 0.01264 0.02086 0.09196 26 27 28 29 30 V V V V V Eigenvalues -- 0.14665 0.15853 0.17179 0.19420 0.20068 1 1 C 1S -0.06216 0.06035 -0.03534 -0.09938 0.17435 2 1PX 0.13505 -0.03734 -0.02328 0.06513 -0.27106 3 1PY -0.02530 -0.02225 -0.04344 -0.15213 0.15792 4 1PZ -0.05565 -0.01449 0.03931 0.01557 0.06989 5 2 C 1S -0.15430 -0.36410 0.19259 0.17049 -0.24555 6 1PX 0.40439 0.17845 -0.27943 -0.01860 -0.22986 7 1PY 0.11034 -0.25945 -0.13182 -0.11218 0.09166 8 1PZ -0.05515 0.04776 -0.00184 -0.04883 0.05713 9 3 C 1S -0.15424 0.36409 -0.19259 0.17054 0.24567 10 1PX 0.40449 -0.17840 0.27943 -0.01856 0.23000 11 1PY -0.11064 -0.25947 -0.13181 0.11221 0.09175 12 1PZ 0.05517 0.04777 -0.00183 0.04884 0.05718 13 4 C 1S -0.06215 -0.06035 0.03533 -0.09942 -0.17443 14 1PX 0.13504 0.03736 0.02328 0.06517 0.27122 15 1PY 0.02524 -0.02224 -0.04343 0.15217 0.15803 16 1PZ 0.05567 -0.01449 0.03930 -0.01556 0.06993 17 5 H 1S 0.00531 0.04804 0.13035 -0.05818 -0.06703 18 6 H 1S 0.05503 -0.10786 -0.03475 -0.08894 0.01309 19 7 C 1S 0.17209 0.11358 -0.15367 -0.28994 0.20302 20 1PX 0.39323 0.15723 -0.36646 0.16144 -0.18387 21 1PY 0.15223 0.12746 -0.02841 -0.28413 0.09945 22 1PZ -0.00043 -0.01773 0.00573 0.03824 -0.01964 23 8 C 1S 0.17214 -0.11357 0.15366 -0.28997 -0.20286 24 1PX 0.39330 -0.15720 0.36647 0.16145 0.18381 25 1PY -0.15235 0.12744 -0.02839 0.28414 0.09948 26 1PZ 0.00044 -0.01773 0.00573 -0.03826 -0.01965 27 9 H 1S 0.05513 0.10786 0.03475 -0.08894 -0.01311 28 10 C 1S -0.00935 -0.19020 -0.14176 0.17021 0.32263 29 1PX 0.12739 -0.03405 0.12495 0.37506 0.13954 30 1PY 0.01705 0.38417 0.36100 0.10782 0.02342 31 1PZ 0.00409 -0.03399 -0.03670 -0.00381 0.00051 32 11 C 1S -0.00943 0.19020 0.14177 0.17015 -0.32257 33 1PX 0.12740 0.03405 -0.12495 0.37505 -0.13977 34 1PY -0.01727 0.38417 0.36098 -0.10781 0.02338 35 1PZ -0.00407 -0.03399 -0.03669 0.00381 0.00051 36 12 H 1S 0.00546 -0.04803 -0.13035 -0.05816 0.06689 37 13 H 1S 0.16670 -0.07721 0.07803 0.15220 -0.15273 38 14 H 1S 0.16665 0.07723 -0.07804 0.15223 0.15248 39 15 H 1S -0.12881 -0.01017 0.10873 0.10014 0.06351 40 16 H 1S -0.12887 0.01015 -0.10872 0.10013 -0.06356 31 32 33 34 35 V V V V V Eigenvalues -- 0.20233 0.21434 0.21838 0.22174 0.22192 1 1 C 1S 0.11789 -0.07301 -0.05747 -0.06835 -0.01640 2 1PX -0.24165 0.26802 0.08055 0.23735 -0.16459 3 1PY 0.17435 -0.14388 -0.29555 0.27044 -0.22619 4 1PZ 0.04754 -0.07902 0.00547 -0.09148 0.07637 5 2 C 1S -0.19720 0.18488 0.14200 0.09756 0.01986 6 1PX -0.18763 0.21157 0.13604 -0.04215 -0.00621 7 1PY 0.13389 -0.13163 -0.11977 -0.12352 0.05074 8 1PZ 0.07195 -0.03289 -0.04485 0.00232 -0.01431 9 3 C 1S -0.19705 -0.18490 0.14195 0.09755 -0.01982 10 1PX -0.18749 -0.21157 0.13600 -0.04216 0.00618 11 1PY -0.13385 -0.13166 0.11976 0.12349 0.05080 12 1PZ -0.07192 -0.03290 0.04484 -0.00232 -0.01431 13 4 C 1S 0.11779 0.07303 -0.05746 -0.06835 0.01637 14 1PX -0.24148 -0.26801 0.08049 0.23726 0.16472 15 1PY -0.17427 -0.14390 0.29550 -0.27034 -0.22633 16 1PZ -0.04750 -0.07902 -0.00547 0.09144 0.07642 17 5 H 1S 0.25394 -0.04071 0.37709 0.24353 0.28177 18 6 H 1S 0.06354 -0.06149 -0.24833 0.30519 -0.22135 19 7 C 1S -0.16763 0.15918 -0.13060 -0.23340 -0.21771 20 1PX 0.02888 -0.21042 -0.10218 0.01355 0.06063 21 1PY 0.12920 0.08128 0.31059 0.09490 0.14842 22 1PZ -0.02767 -0.00164 -0.01994 -0.01108 -0.01059 23 8 C 1S -0.16779 -0.15914 -0.13059 -0.23351 0.21763 24 1PX 0.02905 0.21045 -0.10215 0.01358 -0.06064 25 1PY -0.12911 0.08136 -0.31056 -0.09498 0.14841 26 1PZ 0.02766 -0.00165 0.01994 0.01109 -0.01059 27 9 H 1S 0.06353 0.06149 -0.24829 0.30510 0.22152 28 10 C 1S -0.13859 0.31972 -0.07800 0.12647 0.10878 29 1PX 0.22108 0.00488 -0.05804 0.00275 -0.25680 30 1PY -0.07483 0.11501 -0.02520 0.10772 -0.08265 31 1PZ -0.00028 -0.01204 0.00632 -0.01101 0.00688 32 11 C 1S -0.13886 -0.31967 -0.07806 0.12652 -0.10873 33 1PX 0.22098 -0.00490 -0.05802 0.00264 0.25682 34 1PY 0.07486 0.11498 0.02520 -0.10768 -0.08268 35 1PZ 0.00028 -0.01204 -0.00632 0.01100 0.00687 36 12 H 1S 0.25398 0.04062 0.37705 0.24366 -0.28171 37 13 H 1S 0.32499 -0.28375 0.01510 -0.12916 -0.23793 38 14 H 1S 0.32513 0.28369 0.01516 -0.12927 0.23789 39 15 H 1S 0.06062 -0.14413 0.09639 -0.26519 0.26357 40 16 H 1S 0.06058 0.14410 0.09641 -0.26506 -0.26371 36 37 38 39 40 V V V V V Eigenvalues -- 0.22699 0.22737 0.22979 0.23245 0.23997 1 1 C 1S -0.13273 0.09208 -0.06625 0.41005 0.40176 2 1PX -0.26384 0.06978 0.10166 0.04581 0.13036 3 1PY -0.00141 -0.08241 0.31865 -0.06390 -0.02020 4 1PZ 0.07657 -0.02071 -0.05762 -0.00875 -0.03062 5 2 C 1S -0.13850 -0.04821 -0.08475 -0.12138 -0.00581 6 1PX 0.02755 0.07953 -0.10916 -0.10970 -0.21002 7 1PY 0.10612 -0.04968 -0.22345 0.12443 0.08673 8 1PZ -0.00209 0.00295 0.03521 0.04332 0.02174 9 3 C 1S -0.13848 0.04824 0.08475 -0.12136 0.00578 10 1PX 0.02753 -0.07954 0.10917 -0.10969 0.20999 11 1PY -0.10612 -0.04966 -0.22345 -0.12444 0.08671 12 1PZ 0.00209 0.00295 0.03521 -0.04332 0.02174 13 4 C 1S -0.13276 -0.09202 0.06623 0.41010 -0.40169 14 1PX -0.26382 -0.06971 -0.10168 0.04585 -0.13036 15 1PY 0.00135 -0.08242 0.31863 0.06394 -0.02021 16 1PZ -0.07657 -0.02069 -0.05762 0.00876 -0.03062 17 5 H 1S 0.11091 0.29031 0.24897 0.05311 0.00843 18 6 H 1S 0.07175 -0.14252 0.32308 -0.33516 -0.27486 19 7 C 1S -0.08077 -0.00037 -0.22115 -0.07990 -0.11136 20 1PX 0.21946 -0.04367 -0.01198 0.14005 0.01948 21 1PY 0.07540 0.33673 0.13305 -0.01716 -0.09890 22 1PZ -0.00540 -0.03214 -0.01749 -0.00809 0.00308 23 8 C 1S -0.08077 0.00039 0.22115 -0.07990 0.11134 24 1PX 0.21946 0.04361 0.01199 0.14004 -0.01946 25 1PY -0.07531 0.33677 0.13305 0.01716 -0.09889 26 1PZ 0.00539 -0.03215 -0.01749 0.00809 0.00308 27 9 H 1S 0.07182 0.14249 -0.32305 -0.33521 0.27483 28 10 C 1S 0.25007 0.04851 0.06625 0.15591 -0.04763 29 1PX -0.09058 0.33693 -0.15359 -0.00719 -0.14054 30 1PY 0.19678 -0.18979 -0.07320 0.11879 0.01478 31 1PZ -0.01795 0.01829 0.00842 -0.01471 -0.00038 32 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38 14 H 1S 0.85374 39 15 H 1S 0.84106 40 16 H 1S 0.84107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.363828 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.940137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.940142 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.363823 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849557 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843780 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.166959 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.166954 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843782 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140933 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140931 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849557 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.853744 0.000000 0.000000 0.000000 14 H 0.000000 0.853744 0.000000 0.000000 15 H 0.000000 0.000000 0.841064 0.000000 16 H 0.000000 0.000000 0.000000 0.841066 Mulliken charges: 1 1 C -0.363828 2 C 0.059863 3 C 0.059858 4 C -0.363823 5 H 0.150443 6 H 0.156220 7 C -0.166959 8 C -0.166954 9 H 0.156218 10 C -0.140933 11 C -0.140931 12 H 0.150443 13 H 0.146256 14 H 0.146256 15 H 0.158936 16 H 0.158934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048672 2 C 0.059863 3 C 0.059858 4 C -0.048671 7 C -0.016516 8 C -0.016511 10 C 0.005323 11 C 0.005325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2080 Y= 0.0000 Z= 0.0000 Tot= 0.2080 N-N= 1.867400959296D+02 E-N=-3.232821372804D+02 KE=-2.480566913043D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.087281 -1.082383 2 O -1.006357 -0.997243 3 O -0.990335 -0.986047 4 O -0.900505 -0.890053 5 O -0.828315 -0.828037 6 O -0.764686 -0.753060 7 O -0.718147 -0.714000 8 O -0.623655 -0.603662 9 O -0.599194 -0.550801 10 O -0.590125 -0.590252 11 O -0.524894 -0.508747 12 O -0.517821 -0.474290 13 O -0.513945 -0.513493 14 O -0.482786 -0.471218 15 O -0.480567 -0.466359 16 O -0.446110 -0.422286 17 O -0.424396 -0.420737 18 O -0.394206 -0.394982 19 O -0.393892 -0.398116 20 O -0.314835 -0.337070 21 V -0.023869 -0.290184 22 V 0.040225 -0.254226 23 V 0.041608 -0.249141 24 V 0.095255 -0.218540 25 V 0.144080 -0.197743 26 V 0.146655 -0.191232 27 V 0.158534 -0.204853 28 V 0.171793 -0.175899 29 V 0.194197 -0.178510 30 V 0.200683 -0.188054 31 V 0.202328 -0.206226 32 V 0.214344 -0.188511 33 V 0.218385 -0.201841 34 V 0.221741 -0.219812 35 V 0.221925 -0.216312 36 V 0.226986 -0.202923 37 V 0.227371 -0.187315 38 V 0.229793 -0.197925 39 V 0.232448 -0.229497 40 V 0.239974 -0.219266 Total kinetic energy from orbitals=-2.480566913043D+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 0.005183200 -0.001375618 -0.004115400 2 6 -0.004064333 -0.001535158 0.028074525 3 6 -0.004044578 0.001522098 -0.028078443 4 6 0.005169736 0.001384115 0.004117104 5 1 -0.000244593 0.000200337 0.000013064 6 1 -0.000294262 0.000001295 0.001680368 7 6 -0.001259120 0.000566510 -0.011760044 8 6 -0.001261999 -0.000559897 0.011760232 9 1 -0.000294618 -0.000000586 -0.001679304 10 6 -0.000387548 0.000457200 -0.000056944 11 6 -0.000390638 -0.000458396 0.000057203 12 1 -0.000244556 -0.000201218 -0.000013477 13 1 -0.000008226 -0.000016751 -0.000848915 14 1 -0.000008333 0.000016002 0.000848994 15 1 0.001075232 -0.000170810 -0.003990412 16 1 0.001074638 0.000170877 0.003991448 ------------------------------------------------------------------- Cartesian Forces: Max 0.028078443 RMS 0.006500389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008539747 RMS 0.002613682 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 --- 0.01033 0.01511 0.01666 0.01897 0.01936 Eigenvalues --- 0.01999 0.02078 0.02184 0.02445 0.02839 Eigenvalues --- 0.02839 0.02839 0.02839 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22353 0.23518 0.23895 Eigenvalues --- 0.24205 0.32801 0.33999 0.34830 0.34830 Eigenvalues --- 0.34976 0.34977 0.35034 0.35980 0.35980 Eigenvalues --- 0.36034 0.36034 0.36600 0.53178 0.54896 Eigenvalues --- 0.56468 0.56471 RFO step: Lambda=-1.06331584D-02 EMin= 1.03251983D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05758623 RMS(Int)= 0.00515899 Iteration 2 RMS(Cart)= 0.00678918 RMS(Int)= 0.00229260 Iteration 3 RMS(Cart)= 0.00006194 RMS(Int)= 0.00229247 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00229247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53848 0.00238 0.00000 0.00414 0.00414 2.54261 R2 2.04029 0.00000 0.00000 0.00001 0.00001 2.04030 R3 2.04113 -0.00006 0.00000 -0.00016 -0.00016 2.04097 R4 2.81110 -0.00270 0.00000 -0.01098 -0.01030 2.80080 R5 2.78470 0.00186 0.00000 0.00373 0.00420 2.78890 R6 2.53850 0.00236 0.00000 0.00411 0.00411 2.54261 R7 2.78470 0.00186 0.00000 0.00372 0.00420 2.78889 R8 2.04029 0.00000 0.00000 0.00001 0.00001 2.04030 R9 2.04113 -0.00006 0.00000 -0.00016 -0.00016 2.04097 R10 2.05952 0.00020 0.00000 0.00055 0.00055 2.06007 R11 2.54431 0.00054 0.00000 0.00195 0.00153 2.54584 R12 2.54432 0.00054 0.00000 0.00195 0.00153 2.54584 R13 2.05951 0.00020 0.00000 0.00055 0.00055 2.06006 R14 2.75574 -0.00005 0.00000 0.00278 0.00191 2.75765 R15 2.05713 0.00002 0.00000 0.00004 0.00004 2.05717 R16 2.05713 0.00001 0.00000 0.00004 0.00004 2.05717 A1 2.15311 0.00043 0.00000 0.00252 0.00217 2.15528 A2 2.15801 -0.00043 0.00000 -0.00253 -0.00289 2.15513 A3 1.97206 0.00000 0.00000 0.00001 -0.00035 1.97171 A4 2.14237 -0.00552 0.00000 -0.00022 -0.00756 2.13481 A5 2.05894 0.00673 0.00000 0.05034 0.04369 2.10263 A6 2.04441 0.00033 0.00000 0.00441 -0.00151 2.04289 A7 2.14235 -0.00552 0.00000 -0.00021 -0.00755 2.13480 A8 2.04444 0.00033 0.00000 0.00439 -0.00153 2.04291 A9 2.05892 0.00673 0.00000 0.05035 0.04370 2.10262 A10 2.15312 0.00043 0.00000 0.00252 0.00217 2.15528 A11 2.15801 -0.00043 0.00000 -0.00253 -0.00289 2.15513 A12 1.97206 0.00000 0.00000 0.00001 -0.00034 1.97172 A13 2.02930 0.00043 0.00000 0.00478 0.00451 2.03381 A14 2.13269 -0.00036 0.00000 -0.00657 -0.00672 2.12597 A15 2.12120 -0.00008 0.00000 0.00179 0.00161 2.12282 A16 2.13267 -0.00036 0.00000 -0.00656 -0.00671 2.12596 A17 2.02931 0.00043 0.00000 0.00477 0.00451 2.03382 A18 2.12121 -0.00008 0.00000 0.00179 0.00161 2.12282 A19 2.10608 0.00003 0.00000 0.00216 0.00075 2.10683 A20 2.12959 -0.00003 0.00000 -0.00115 -0.00050 2.12909 A21 2.04752 0.00000 0.00000 -0.00102 -0.00036 2.04716 A22 2.10609 0.00003 0.00000 0.00216 0.00075 2.10684 A23 2.12958 -0.00002 0.00000 -0.00114 -0.00049 2.12908 A24 2.04752 0.00000 0.00000 -0.00102 -0.00036 2.04716 D1 3.14157 -0.00164 0.00000 -0.06979 -0.07089 3.07068 D2 -0.29931 0.00453 0.00000 0.14372 0.14483 -0.15447 D3 0.00001 0.00042 0.00000 -0.01683 -0.01794 -0.01792 D4 2.84231 0.00659 0.00000 0.19669 0.19779 3.04010 D5 -0.59394 0.00854 0.00000 0.24550 0.23992 -0.35401 D6 2.84463 0.00138 0.00000 0.02625 0.02382 2.86845 D7 2.84462 0.00138 0.00000 0.02626 0.02383 2.86844 D8 0.00000 -0.00578 0.00000 -0.19299 -0.19228 -0.19228 D9 0.28237 -0.00195 0.00000 -0.09462 -0.09721 0.18516 D10 -2.85922 -0.00045 0.00000 -0.05703 -0.06080 -2.92002 D11 3.14158 0.00278 0.00000 0.10546 0.10589 -3.03572 D12 -0.00001 0.00427 0.00000 0.14305 0.14230 0.14229 D13 -3.14159 -0.00164 0.00000 -0.06981 -0.07091 3.07069 D14 0.00000 0.00043 0.00000 -0.01681 -0.01792 -0.01792 D15 -0.29929 0.00453 0.00000 0.14371 0.14482 -0.15448 D16 2.84229 0.00659 0.00000 0.19671 0.19781 3.04010 D17 0.00001 0.00427 0.00000 0.14304 0.14229 0.14231 D18 -3.14158 0.00278 0.00000 0.10545 0.10588 -3.03570 D19 -2.85918 -0.00045 0.00000 -0.05705 -0.06081 -2.91999 D20 0.28242 -0.00195 0.00000 -0.09464 -0.09723 0.18519 D21 0.00001 -0.00079 0.00000 -0.02792 -0.02802 -0.02801 D22 -3.14159 -0.00154 0.00000 -0.04478 -0.04417 3.09743 D23 -3.14158 0.00078 0.00000 0.01163 0.01025 -3.13134 D24 0.00001 0.00003 0.00000 -0.00522 -0.00591 -0.00590 D25 -0.00002 -0.00079 0.00000 -0.02792 -0.02801 -0.02803 D26 3.14158 -0.00154 0.00000 -0.04477 -0.04417 3.09742 D27 3.14157 0.00078 0.00000 0.01163 0.01025 -3.13136 D28 -0.00001 0.00003 0.00000 -0.00522 -0.00590 -0.00591 D29 0.00001 -0.00108 0.00000 -0.03402 -0.03306 -0.03305 D30 -3.14158 -0.00037 0.00000 -0.01794 -0.01764 3.12396 D31 3.14159 -0.00037 0.00000 -0.01793 -0.01764 3.12395 D32 0.00000 0.00034 0.00000 -0.00185 -0.00222 -0.00222 Item Value Threshold Converged? Maximum Force 0.008540 0.000450 NO RMS Force 0.002614 0.000300 NO Maximum Displacement 0.267933 0.001800 NO RMS Displacement 0.060567 0.001200 NO Predicted change in Energy=-7.155613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.718301 1.436743 0.329180 2 6 0 0.598955 0.738125 0.065845 3 6 0 0.598930 -0.738133 -0.065848 4 6 0 1.718255 -1.436776 -0.329201 5 1 0 -0.692059 2.507832 -0.005236 6 1 0 1.752505 2.515237 0.366465 7 6 0 -0.709355 1.417841 -0.000184 8 6 0 -0.709387 -1.417829 0.000191 9 1 0 1.752432 -2.515269 -0.366489 10 6 0 -1.867463 -0.729556 0.009941 11 6 0 -1.867445 0.729592 -0.009951 12 1 0 -0.692110 -2.507818 0.005264 13 1 0 -2.834882 -1.228662 0.017817 14 1 0 -2.834853 1.228722 -0.017832 15 1 0 2.685069 0.978963 0.478426 16 1 0 2.685031 -0.979016 -0.478452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345492 0.000000 3 C 2.477726 1.482120 0.000000 4 C 2.947979 2.477718 1.345491 0.000000 5 H 2.658740 2.191719 3.493796 4.634059 0.000000 6 H 1.079680 2.139901 3.478800 4.012921 2.472673 7 C 2.449969 1.475821 2.522726 3.761699 1.090140 8 C 3.761713 2.522737 1.475818 2.449959 3.925703 9 H 4.012920 3.478792 2.139898 1.079678 5.597998 10 C 4.201484 2.870614 2.467572 3.670497 3.444195 11 C 3.670511 2.467579 2.870601 4.201466 2.131593 12 H 4.634066 3.493803 2.191717 2.658732 5.015661 13 H 5.285149 3.957498 3.469680 4.571081 4.307389 14 H 4.571094 3.469686 3.957485 5.285132 2.495565 15 H 1.080036 2.140116 2.756198 2.724479 3.738497 16 H 2.724469 2.756183 2.140113 1.080035 4.877169 6 7 8 9 10 6 H 0.000000 7 C 2.720195 0.000000 8 C 4.654468 2.835670 0.000000 9 H 5.083622 4.654452 2.720180 0.000000 10 C 4.874419 2.439801 1.347203 4.053901 0.000000 11 C 4.053919 1.347203 2.439799 4.874398 1.459284 12 H 5.598007 3.925701 1.090138 2.472658 2.131594 13 H 5.931480 3.394432 2.133969 4.779801 1.088608 14 H 4.779817 2.133968 3.394431 5.931460 2.184369 15 H 1.800652 3.455979 4.182780 3.713940 4.885085 16 H 3.713932 4.182764 3.455969 1.800652 4.585407 11 12 13 14 15 11 C 0.000000 12 H 3.444194 0.000000 13 H 2.184368 2.495570 0.000000 14 H 1.088609 4.307391 2.457643 0.000000 15 H 4.585420 4.877177 5.962853 5.547809 0.000000 16 H 4.885066 3.738488 5.547796 5.962834 2.179288 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 1.741411 -1.461963 -0.187760 2 6 0 0.622065 -0.741028 0.006317 3 6 0 0.622039 0.741038 -0.006323 4 6 0 1.741363 1.462000 0.187767 5 1 0 -0.668948 -2.495411 0.249337 6 1 0 1.775616 -2.538963 -0.119880 7 6 0 -0.686244 -1.411089 0.138202 8 6 0 -0.686278 1.411076 -0.138214 9 1 0 1.775540 2.539001 0.119891 10 6 0 -1.844354 0.725122 -0.080916 11 6 0 -1.844335 -0.725159 0.080924 12 1 0 -0.669002 2.495395 -0.249369 13 1 0 -2.811773 1.221090 -0.137339 14 1 0 -2.811742 -1.221152 0.137358 15 1 0 2.708178 -1.020884 -0.380861 16 1 0 2.708140 1.020944 0.380870 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2090978 2.3517911 1.3715234 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 186.6783333146 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001560 0.000000 0.000002 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.881280784144E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 -0.001284886 -0.000466581 -0.005436551 2 6 -0.000138652 0.004639709 0.005691486 3 6 -0.000135822 -0.004638836 -0.005691089 4 6 -0.001282688 0.000465480 0.005436689 5 1 0.000245298 -0.000402625 -0.000542490 6 1 -0.000766787 -0.000368663 0.002672568 7 6 0.001444929 -0.000425397 -0.000877820 8 6 0.001442715 0.000427250 0.000877957 9 1 -0.000766416 0.000367951 -0.002672762 10 6 0.000539055 0.000147253 -0.000826238 11 6 0.000538993 -0.000146978 0.000826386 12 1 0.000245224 0.000401792 0.000542122 13 1 0.000008929 0.000035149 0.000653677 14 1 0.000009226 -0.000035451 -0.000653554 15 1 -0.000049918 0.000141697 -0.000222956 16 1 -0.000049199 -0.000141751 0.000222576 ------------------------------------------------------------------- Cartesian Forces: Max 0.005691486 RMS 0.002023506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003327803 RMS 0.000995229 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.01D-03 DEPred=-7.16D-03 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 5.0454D-01 1.7169D+00 Trust test= 8.40D-01 RLast= 5.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01053 0.01458 0.01607 0.01863 0.02002 Eigenvalues --- 0.02048 0.02121 0.02184 0.02438 0.02653 Eigenvalues --- 0.02839 0.02846 0.03472 0.15989 0.15992 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.22000 0.22292 0.24233 0.24777 Eigenvalues --- 0.24935 0.32991 0.34002 0.34830 0.34832 Eigenvalues --- 0.34976 0.34977 0.35446 0.35980 0.35980 Eigenvalues --- 0.36034 0.36039 0.36618 0.53172 0.54915 Eigenvalues --- 0.56469 0.56913 RFO step: Lambda=-1.26312495D-03 EMin= 1.05317787D-02 Quartic linear search produced a step of 0.17364. Iteration 1 RMS(Cart)= 0.02867815 RMS(Int)= 0.00127882 Iteration 2 RMS(Cart)= 0.00132529 RMS(Int)= 0.00061511 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00061510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54261 -0.00269 0.00072 -0.00587 -0.00515 2.53746 R2 2.04030 -0.00030 0.00000 -0.00097 -0.00097 2.03933 R3 2.04097 -0.00014 -0.00003 -0.00043 -0.00045 2.04052 R4 2.80080 0.00333 -0.00179 0.01211 0.01052 2.81132 R5 2.78890 -0.00222 0.00073 -0.00774 -0.00688 2.78202 R6 2.54261 -0.00269 0.00071 -0.00586 -0.00515 2.53746 R7 2.78889 -0.00222 0.00073 -0.00773 -0.00688 2.78202 R8 2.04030 -0.00030 0.00000 -0.00097 -0.00097 2.03933 R9 2.04097 -0.00013 -0.00003 -0.00042 -0.00045 2.04052 R10 2.06007 -0.00040 0.00010 -0.00137 -0.00127 2.05879 R11 2.54584 -0.00054 0.00027 -0.00121 -0.00107 2.54478 R12 2.54584 -0.00054 0.00027 -0.00121 -0.00107 2.54478 R13 2.06006 -0.00040 0.00010 -0.00136 -0.00127 2.05879 R14 2.75765 -0.00033 0.00033 -0.00101 -0.00093 2.75672 R15 2.05717 -0.00002 0.00001 -0.00007 -0.00006 2.05711 R16 2.05717 -0.00002 0.00001 -0.00007 -0.00006 2.05711 A1 2.15528 -0.00025 0.00038 -0.00101 -0.00156 2.15372 A2 2.15513 0.00025 -0.00050 0.00302 0.00159 2.15671 A3 1.97171 0.00009 -0.00006 0.00169 0.00070 1.97241 A4 2.13481 0.00115 -0.00131 0.00802 0.00478 2.13959 A5 2.10263 -0.00077 0.00759 -0.00444 0.00125 2.10388 A6 2.04289 -0.00031 -0.00026 -0.00162 -0.00329 2.03960 A7 2.13480 0.00115 -0.00131 0.00802 0.00479 2.13959 A8 2.04291 -0.00031 -0.00027 -0.00163 -0.00331 2.03960 A9 2.10262 -0.00077 0.00759 -0.00443 0.00126 2.10388 A10 2.15528 -0.00025 0.00038 -0.00101 -0.00156 2.15372 A11 2.15513 0.00025 -0.00050 0.00302 0.00159 2.15671 A12 1.97172 0.00009 -0.00006 0.00168 0.00070 1.97241 A13 2.03381 -0.00027 0.00078 -0.00152 -0.00085 2.03296 A14 2.12597 0.00007 -0.00117 0.00002 -0.00115 2.12481 A15 2.12282 0.00021 0.00028 0.00225 0.00243 2.12524 A16 2.12596 0.00007 -0.00117 0.00003 -0.00115 2.12481 A17 2.03382 -0.00027 0.00078 -0.00152 -0.00085 2.03296 A18 2.12282 0.00021 0.00028 0.00225 0.00243 2.12525 A19 2.10683 0.00018 0.00013 0.00046 0.00024 2.10708 A20 2.12909 -0.00007 -0.00009 0.00005 0.00009 2.12918 A21 2.04716 -0.00011 -0.00006 -0.00029 -0.00023 2.04693 A22 2.10684 0.00018 0.00013 0.00046 0.00024 2.10708 A23 2.12908 -0.00007 -0.00009 0.00005 0.00010 2.12918 A24 2.04716 -0.00011 -0.00006 -0.00029 -0.00023 2.04693 D1 3.07068 0.00187 -0.01231 0.07421 0.06164 3.13232 D2 -0.15447 0.00286 0.02515 0.10268 0.12807 -0.02640 D3 -0.01792 -0.00030 -0.00311 -0.01793 -0.02129 -0.03921 D4 3.04010 0.00068 0.03434 0.01054 0.04514 3.08524 D5 -0.35401 0.00114 0.04166 0.04034 0.08100 -0.27301 D6 2.86845 0.00021 0.00414 0.01294 0.01668 2.88513 D7 2.86844 0.00021 0.00414 0.01294 0.01668 2.88512 D8 -0.19228 -0.00072 -0.03339 -0.01446 -0.04764 -0.23992 D9 0.18516 -0.00025 -0.01688 0.00429 -0.01298 0.17218 D10 -2.92002 -0.00052 -0.01056 -0.01915 -0.03024 -2.95026 D11 -3.03572 0.00075 0.01839 0.03176 0.05013 -2.98559 D12 0.14229 0.00049 0.02471 0.00833 0.03287 0.17515 D13 3.07069 0.00187 -0.01231 0.07422 0.06165 3.13234 D14 -0.01792 -0.00030 -0.00311 -0.01794 -0.02130 -0.03921 D15 -0.15448 0.00286 0.02515 0.10269 0.12808 -0.02640 D16 3.04010 0.00068 0.03435 0.01052 0.04514 3.08524 D17 0.14231 0.00049 0.02471 0.00831 0.03285 0.17516 D18 -3.03570 0.00075 0.01838 0.03175 0.05012 -2.98558 D19 -2.91999 -0.00052 -0.01056 -0.01916 -0.03025 -2.95024 D20 0.18519 -0.00025 -0.01688 0.00428 -0.01299 0.17220 D21 -0.02801 -0.00009 -0.00487 0.00421 -0.00070 -0.02871 D22 3.09743 0.00015 -0.00767 0.02081 0.01319 3.11062 D23 -3.13134 -0.00037 0.00178 -0.02033 -0.01880 3.13305 D24 -0.00590 -0.00012 -0.00103 -0.00374 -0.00491 -0.01081 D25 -0.02803 -0.00009 -0.00486 0.00422 -0.00069 -0.02872 D26 3.09742 0.00015 -0.00767 0.02081 0.01320 3.11062 D27 -3.13136 -0.00037 0.00178 -0.02032 -0.01879 3.13303 D28 -0.00591 -0.00012 -0.00103 -0.00374 -0.00490 -0.01082 D29 -0.03305 -0.00024 -0.00574 -0.01135 -0.01699 -0.05004 D30 3.12396 -0.00047 -0.00306 -0.02719 -0.03025 3.09371 D31 3.12395 -0.00047 -0.00306 -0.02719 -0.03025 3.09371 D32 -0.00222 -0.00070 -0.00039 -0.04303 -0.04351 -0.04573 Item Value Threshold Converged? Maximum Force 0.003328 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.117915 0.001800 NO RMS Displacement 0.028630 0.001200 NO Predicted change in Energy=-7.773668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.717873 1.440978 0.315500 2 6 0 0.597037 0.739261 0.082389 3 6 0 0.597019 -0.739274 -0.082393 4 6 0 1.717839 -1.441014 -0.315516 5 1 0 -0.686846 2.506631 -0.029908 6 1 0 1.734151 2.514051 0.428860 7 6 0 -0.706860 1.417755 -0.000137 8 6 0 -0.706893 -1.417740 0.000139 9 1 0 1.734092 -2.514087 -0.428887 10 6 0 -1.864114 -0.729222 0.014968 11 6 0 -1.864097 0.729264 -0.014971 12 1 0 -0.686903 -2.506616 0.029921 13 1 0 -2.831367 -1.227593 0.047321 14 1 0 -2.831338 1.227659 -0.047327 15 1 0 2.691177 0.989043 0.435473 16 1 0 2.691151 -0.989100 -0.435496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342766 0.000000 3 C 2.483571 1.487689 0.000000 4 C 2.950264 2.483571 1.342766 0.000000 5 H 2.652847 2.187365 3.490983 4.631197 0.000000 6 H 1.079167 2.136106 3.484045 4.024537 2.464092 7 C 2.445300 1.472179 2.521833 3.761807 1.089467 8 C 3.761808 2.521834 1.472180 2.445302 3.924537 9 H 4.024538 3.484045 2.136107 1.079167 5.588178 10 C 4.198894 2.866750 2.463079 3.666913 3.443650 11 C 3.666913 2.463079 2.866748 4.198892 2.131942 12 H 4.631198 3.490984 2.187366 2.652850 5.013604 13 H 5.280982 3.952682 3.465417 4.568639 4.306898 14 H 4.568639 3.465417 3.952681 5.280979 2.496982 15 H 1.079796 2.138336 2.764192 2.723335 3.732384 16 H 2.723333 2.764191 2.138336 1.079796 4.878064 6 7 8 9 10 6 H 0.000000 7 C 2.710062 0.000000 8 C 4.647738 2.835495 0.000000 9 H 5.100774 4.647736 2.710064 0.000000 10 C 4.861855 2.439052 1.346639 4.041019 0.000000 11 C 4.041019 1.346639 2.439052 4.861853 1.458794 12 H 5.588179 3.924537 1.089467 2.464098 2.131942 13 H 5.915186 3.393177 2.133488 4.767101 1.088576 14 H 4.767101 2.133488 3.393177 5.915183 2.183755 15 H 1.800441 3.452565 4.186764 3.732968 4.886710 16 H 3.732965 4.186761 3.452566 1.800441 4.584855 11 12 13 14 15 11 C 0.000000 12 H 3.443649 0.000000 13 H 2.183754 2.496983 0.000000 14 H 1.088577 4.306898 2.457076 0.000000 15 H 4.584856 4.878066 5.963441 5.548711 0.000000 16 H 4.886706 3.732387 5.548711 5.963437 2.161397 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 1.740342 -1.464685 -0.175222 2 6 0 0.619513 -0.743765 -0.010793 3 6 0 0.619510 0.743767 0.010789 4 6 0 1.740336 1.464691 0.175224 5 1 0 -0.664386 -2.492085 0.271242 6 1 0 1.756610 -2.543688 -0.184681 7 6 0 -0.684390 -1.411141 0.136712 8 6 0 -0.684396 1.411139 -0.136718 9 1 0 1.756600 2.543694 0.184694 10 6 0 -1.841624 0.724407 -0.085149 11 6 0 -1.841620 -0.724412 0.085154 12 1 0 -0.664396 2.492082 -0.271258 13 1 0 -2.808872 1.217352 -0.165361 14 1 0 -2.808866 -1.217362 0.165373 15 1 0 2.713650 -1.026420 -0.338174 16 1 0 2.713644 1.026428 0.338181 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2049738 2.3591200 1.3726425 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 186.7527079650 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 0.000000 0.000005 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873994906783E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 -0.000053035 -0.000046600 0.001650020 2 6 0.000829119 -0.000396063 -0.001412880 3 6 0.000830018 0.000395095 0.001412751 4 6 -0.000054153 0.000047140 -0.001650368 5 1 -0.000093049 0.000093877 0.000184139 6 1 0.000041783 0.000189267 -0.000149958 7 6 -0.000394173 0.000203339 0.000204143 8 6 -0.000394066 -0.000202649 -0.000204005 9 1 0.000041770 -0.000189241 0.000150306 10 6 -0.000513140 -0.000204096 0.000450907 11 6 -0.000513631 0.000203982 -0.000450984 12 1 -0.000092976 -0.000093945 -0.000184368 13 1 -0.000079041 0.000003855 0.000324427 14 1 -0.000078999 -0.000003929 -0.000324312 15 1 0.000261803 0.000175833 -0.000885093 16 1 0.000261769 -0.000175865 0.000885275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650368 RMS 0.000556090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001120318 RMS 0.000330520 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -7.29D-04 DEPred=-7.77D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 8.4853D-01 7.9149D-01 Trust test= 9.37D-01 RLast= 2.64D-01 DXMaxT set to 7.91D-01 ITU= 1 1 0 Eigenvalues --- 0.01065 0.01455 0.01478 0.01858 0.02003 Eigenvalues --- 0.02080 0.02099 0.02246 0.02437 0.02639 Eigenvalues --- 0.02839 0.02841 0.03859 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.22000 0.22278 0.24224 0.24700 Eigenvalues --- 0.24997 0.32783 0.33993 0.34830 0.34831 Eigenvalues --- 0.34976 0.34976 0.35900 0.35980 0.35988 Eigenvalues --- 0.36034 0.36156 0.36852 0.53164 0.54967 Eigenvalues --- 0.56469 0.57310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.56964286D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96503 0.03497 Iteration 1 RMS(Cart)= 0.00988114 RMS(Int)= 0.00011456 Iteration 2 RMS(Cart)= 0.00011909 RMS(Int)= 0.00001503 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53746 0.00048 0.00018 0.00017 0.00035 2.53781 R2 2.03933 0.00017 0.00003 0.00034 0.00038 2.03971 R3 2.04052 0.00006 0.00002 0.00012 0.00013 2.04065 R4 2.81132 0.00019 -0.00037 0.00205 0.00168 2.81300 R5 2.78202 0.00112 0.00024 0.00225 0.00249 2.78451 R6 2.53746 0.00048 0.00018 0.00017 0.00035 2.53781 R7 2.78202 0.00112 0.00024 0.00225 0.00249 2.78451 R8 2.03933 0.00017 0.00003 0.00034 0.00038 2.03971 R9 2.04052 0.00006 0.00002 0.00012 0.00013 2.04065 R10 2.05879 0.00009 0.00004 0.00008 0.00013 2.05892 R11 2.54478 0.00048 0.00004 0.00065 0.00069 2.54547 R12 2.54478 0.00048 0.00004 0.00065 0.00069 2.54547 R13 2.05879 0.00009 0.00004 0.00008 0.00013 2.05892 R14 2.75672 0.00015 0.00003 0.00014 0.00017 2.75689 R15 2.05711 0.00008 0.00000 0.00021 0.00021 2.05732 R16 2.05711 0.00008 0.00000 0.00021 0.00021 2.05732 A1 2.15372 -0.00007 0.00005 -0.00055 -0.00054 2.15318 A2 2.15671 0.00020 -0.00006 0.00147 0.00137 2.15809 A3 1.97241 -0.00010 -0.00002 -0.00044 -0.00051 1.97190 A4 2.13959 0.00042 -0.00017 0.00191 0.00177 2.14136 A5 2.10388 -0.00018 -0.00004 -0.00099 -0.00100 2.10287 A6 2.03960 -0.00024 0.00012 -0.00091 -0.00078 2.03882 A7 2.13959 0.00042 -0.00017 0.00191 0.00177 2.14136 A8 2.03960 -0.00024 0.00012 -0.00091 -0.00078 2.03882 A9 2.10388 -0.00018 -0.00004 -0.00099 -0.00100 2.10287 A10 2.15372 -0.00007 0.00005 -0.00055 -0.00054 2.15318 A11 2.15671 0.00020 -0.00006 0.00147 0.00137 2.15809 A12 1.97241 -0.00010 -0.00002 -0.00044 -0.00051 1.97190 A13 2.03296 -0.00011 0.00003 -0.00055 -0.00052 2.03245 A14 2.12481 0.00040 0.00004 0.00190 0.00193 2.12674 A15 2.12524 -0.00029 -0.00008 -0.00123 -0.00132 2.12393 A16 2.12481 0.00040 0.00004 0.00190 0.00193 2.12674 A17 2.03296 -0.00011 0.00003 -0.00055 -0.00052 2.03245 A18 2.12525 -0.00029 -0.00008 -0.00123 -0.00132 2.12393 A19 2.10708 -0.00015 -0.00001 -0.00066 -0.00068 2.10639 A20 2.12918 0.00011 0.00000 0.00058 0.00059 2.12977 A21 2.04693 0.00004 0.00001 0.00008 0.00009 2.04702 A22 2.10708 -0.00015 -0.00001 -0.00066 -0.00068 2.10639 A23 2.12918 0.00011 0.00000 0.00058 0.00059 2.12977 A24 2.04693 0.00004 0.00001 0.00008 0.00009 2.04702 D1 3.13232 -0.00010 -0.00216 0.00595 0.00380 3.13612 D2 -0.02640 -0.00020 -0.00448 0.00716 0.00268 -0.02372 D3 -0.03921 0.00084 0.00074 0.02698 0.02773 -0.01148 D4 3.08524 0.00074 -0.00158 0.02820 0.02662 3.11186 D5 -0.27301 -0.00004 -0.00283 0.00659 0.00375 -0.26926 D6 2.88513 0.00006 -0.00058 0.00541 0.00482 2.88995 D7 2.88512 0.00006 -0.00058 0.00542 0.00483 2.88995 D8 -0.23992 0.00017 0.00167 0.00424 0.00590 -0.23402 D9 0.17218 0.00001 0.00045 -0.00066 -0.00021 0.17197 D10 -2.95026 -0.00003 0.00106 -0.00769 -0.00664 -2.95690 D11 -2.98559 -0.00008 -0.00175 0.00051 -0.00123 -2.98683 D12 0.17515 -0.00013 -0.00115 -0.00652 -0.00767 0.16748 D13 3.13234 -0.00010 -0.00216 0.00594 0.00378 3.13612 D14 -0.03921 0.00084 0.00074 0.02699 0.02773 -0.01148 D15 -0.02640 -0.00020 -0.00448 0.00716 0.00268 -0.02372 D16 3.08524 0.00074 -0.00158 0.02821 0.02663 3.11187 D17 0.17516 -0.00013 -0.00115 -0.00652 -0.00767 0.16749 D18 -2.98558 -0.00008 -0.00175 0.00051 -0.00124 -2.98682 D19 -2.95024 -0.00003 0.00106 -0.00770 -0.00665 -2.95689 D20 0.17220 0.00001 0.00045 -0.00067 -0.00022 0.17198 D21 -0.02871 0.00022 0.00002 0.01091 0.01094 -0.01777 D22 3.11062 0.00015 -0.00046 0.01047 0.01002 3.12064 D23 3.13305 0.00017 0.00066 0.00350 0.00416 3.13721 D24 -0.01081 0.00010 0.00017 0.00307 0.00324 -0.00756 D25 -0.02872 0.00022 0.00002 0.01092 0.01095 -0.01777 D26 3.11062 0.00015 -0.00046 0.01048 0.01003 3.12064 D27 3.13303 0.00017 0.00066 0.00351 0.00417 3.13720 D28 -0.01082 0.00010 0.00017 0.00307 0.00325 -0.00757 D29 -0.05004 -0.00026 0.00059 -0.01330 -0.01269 -0.06273 D30 3.09371 -0.00020 0.00106 -0.01288 -0.01181 3.08190 D31 3.09371 -0.00020 0.00106 -0.01288 -0.01181 3.08189 D32 -0.04573 -0.00013 0.00152 -0.01246 -0.01094 -0.05666 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.050022 0.001800 NO RMS Displacement 0.009889 0.001200 NO Predicted change in Energy=-6.014887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.718347 1.443331 0.315507 2 6 0 0.598340 0.739590 0.083443 3 6 0 0.598324 -0.739602 -0.083452 4 6 0 1.718313 -1.443368 -0.315525 5 1 0 -0.688459 2.506379 -0.021798 6 1 0 1.731676 2.516162 0.433358 7 6 0 -0.707699 1.417354 0.005420 8 6 0 -0.707731 -1.417337 -0.005421 9 1 0 1.731618 -2.516200 -0.433377 10 6 0 -1.865529 -0.729247 0.015907 11 6 0 -1.865513 0.729290 -0.015907 12 1 0 -0.688514 -2.506362 0.021802 13 1 0 -2.832698 -1.227603 0.054194 14 1 0 -2.832671 1.227668 -0.054192 15 1 0 2.697071 0.996713 0.409006 16 1 0 2.697047 -0.996772 -0.409026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342952 0.000000 3 C 2.485723 1.488578 0.000000 4 C 2.954866 2.485723 1.342952 0.000000 5 H 2.652652 2.188257 3.492277 4.634579 0.000000 6 H 1.079367 2.136141 3.485912 4.029750 2.462583 7 C 2.445922 1.473497 2.523105 3.764609 1.089534 8 C 3.764608 2.523104 1.473497 2.445922 3.923798 9 H 4.029750 3.485912 2.136142 1.079367 5.590390 10 C 4.201669 2.869268 2.465877 3.669297 3.443282 11 C 3.669298 2.465877 2.869268 4.201669 2.131557 12 H 4.634579 3.492277 2.188257 2.652652 5.012930 13 H 5.283388 3.955089 3.468285 4.571099 4.306525 14 H 4.571100 3.468285 3.955089 5.283387 2.496757 15 H 1.079866 2.139340 2.768041 2.727070 3.731822 16 H 2.727069 2.768041 2.139340 1.079866 4.887091 6 7 8 9 10 6 H 0.000000 7 C 2.709440 0.000000 8 C 4.649264 2.834713 0.000000 9 H 5.106456 4.649264 2.709440 0.000000 10 C 4.862801 2.438970 1.347004 4.041599 0.000000 11 C 4.041599 1.347004 2.438970 4.862801 1.458883 12 H 5.590389 3.923797 1.089534 2.462585 2.131557 13 H 5.915493 3.393199 2.134253 4.767723 1.088687 14 H 4.767723 2.134253 3.393199 5.915493 2.183985 15 H 1.800363 3.454314 4.194290 3.739287 4.893954 16 H 3.739286 4.194291 3.454314 1.800363 4.590124 11 12 13 14 15 11 C 0.000000 12 H 3.443282 0.000000 13 H 2.183985 2.496757 0.000000 14 H 1.088687 4.306525 2.457662 0.000000 15 H 4.590124 4.887090 5.970915 5.553912 0.000000 16 H 4.893954 3.731823 5.553912 5.970915 2.154799 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 1.740899 -1.467203 -0.173565 2 6 0 0.620900 -0.744206 -0.011082 3 6 0 0.620900 0.744206 0.011081 4 6 0 1.740898 1.467203 0.173567 5 1 0 -0.665918 -2.492354 0.265588 6 1 0 1.754215 -2.546410 -0.186459 7 6 0 -0.685147 -1.411147 0.132526 8 6 0 -0.685147 1.411147 -0.132529 9 1 0 1.754215 2.546411 0.186461 10 6 0 -1.842953 0.724259 -0.086796 11 6 0 -1.842953 -0.724259 0.086798 12 1 0 -0.665918 2.492353 -0.265596 13 1 0 -2.810116 1.216536 -0.173395 14 1 0 -2.810116 -1.216536 0.173400 15 1 0 2.719627 -1.031814 -0.310082 16 1 0 2.719628 1.031814 0.310081 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2015868 2.3566201 1.3706538 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 186.6934709519 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000000 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873310390306E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 -0.000104095 -0.000131141 -0.000105128 2 6 0.000183119 -0.000624685 -0.000545627 3 6 0.000183176 0.000624680 0.000545602 4 6 -0.000104114 0.000131137 0.000105569 5 1 -0.000010773 0.000039085 0.000219088 6 1 -0.000002623 0.000073429 0.000107019 7 6 -0.000197611 -0.000290129 0.000003576 8 6 -0.000197596 0.000290164 -0.000003633 9 1 -0.000002653 -0.000073394 -0.000107106 10 6 0.000105362 -0.000260787 0.000057438 11 6 0.000105328 0.000260772 -0.000057460 12 1 -0.000010789 -0.000039137 -0.000219202 13 1 0.000041025 0.000008692 0.000191362 14 1 0.000041054 -0.000008703 -0.000191300 15 1 -0.000014376 0.000027672 -0.000048118 16 1 -0.000014436 -0.000027655 0.000047919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624685 RMS 0.000211584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723356 RMS 0.000117319 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= -6.85D-05 DEPred=-6.01D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 1.3311D+00 1.9909D-01 Trust test= 1.14D+00 RLast= 6.64D-02 DXMaxT set to 7.91D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00969 0.01393 0.01455 0.01857 0.01943 Eigenvalues --- 0.02002 0.02086 0.02312 0.02437 0.02451 Eigenvalues --- 0.02839 0.02839 0.04192 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16026 0.21998 0.22053 0.24243 0.24600 Eigenvalues --- 0.24997 0.33991 0.34158 0.34830 0.34835 Eigenvalues --- 0.34976 0.35000 0.35726 0.35980 0.36000 Eigenvalues --- 0.36034 0.36034 0.36963 0.53163 0.55455 Eigenvalues --- 0.56469 0.57751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.02315221D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16607 -0.15641 -0.00966 Iteration 1 RMS(Cart)= 0.00522666 RMS(Int)= 0.00001246 Iteration 2 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53781 -0.00012 0.00001 -0.00026 -0.00026 2.53756 R2 2.03971 0.00008 0.00005 0.00025 0.00031 2.04002 R3 2.04065 -0.00003 0.00002 -0.00010 -0.00008 2.04057 R4 2.81300 -0.00072 0.00038 -0.00251 -0.00212 2.81088 R5 2.78451 0.00004 0.00035 0.00005 0.00040 2.78490 R6 2.53781 -0.00012 0.00001 -0.00027 -0.00026 2.53756 R7 2.78451 0.00004 0.00035 0.00005 0.00040 2.78490 R8 2.03971 0.00008 0.00005 0.00025 0.00031 2.04002 R9 2.04065 -0.00003 0.00002 -0.00010 -0.00008 2.04057 R10 2.05892 0.00003 0.00001 0.00011 0.00011 2.05904 R11 2.54547 -0.00024 0.00010 -0.00056 -0.00045 2.54502 R12 2.54547 -0.00024 0.00010 -0.00056 -0.00045 2.54502 R13 2.05892 0.00003 0.00001 0.00011 0.00012 2.05904 R14 2.75689 0.00003 0.00002 0.00001 0.00002 2.75691 R15 2.05732 -0.00003 0.00003 -0.00012 -0.00009 2.05723 R16 2.05732 -0.00003 0.00003 -0.00012 -0.00009 2.05723 A1 2.15318 0.00001 -0.00010 0.00007 -0.00005 2.15313 A2 2.15809 0.00001 0.00024 0.00000 0.00023 2.15831 A3 1.97190 -0.00001 -0.00008 -0.00008 -0.00018 1.97173 A4 2.14136 0.00005 0.00034 -0.00013 0.00021 2.14156 A5 2.10287 -0.00005 -0.00015 -0.00032 -0.00047 2.10240 A6 2.03882 0.00000 -0.00016 0.00041 0.00024 2.03906 A7 2.14136 0.00005 0.00034 -0.00013 0.00021 2.14157 A8 2.03882 0.00000 -0.00016 0.00041 0.00024 2.03906 A9 2.10287 -0.00005 -0.00015 -0.00032 -0.00047 2.10240 A10 2.15318 0.00001 -0.00010 0.00007 -0.00005 2.15313 A11 2.15809 0.00001 0.00024 0.00000 0.00023 2.15831 A12 1.97190 -0.00001 -0.00008 -0.00008 -0.00018 1.97173 A13 2.03245 -0.00005 -0.00009 -0.00037 -0.00047 2.03198 A14 2.12674 0.00011 0.00031 0.00075 0.00105 2.12779 A15 2.12393 -0.00006 -0.00019 -0.00039 -0.00058 2.12335 A16 2.12674 0.00011 0.00031 0.00075 0.00105 2.12779 A17 2.03245 -0.00005 -0.00009 -0.00037 -0.00047 2.03198 A18 2.12393 -0.00006 -0.00019 -0.00039 -0.00058 2.12335 A19 2.10639 -0.00011 -0.00011 -0.00046 -0.00058 2.10581 A20 2.12977 0.00004 0.00010 0.00013 0.00023 2.13000 A21 2.04702 0.00007 0.00001 0.00033 0.00035 2.04737 A22 2.10639 -0.00011 -0.00011 -0.00046 -0.00058 2.10581 A23 2.12977 0.00004 0.00010 0.00013 0.00023 2.13000 A24 2.04702 0.00007 0.00001 0.00033 0.00035 2.04737 D1 3.13612 0.00012 0.00123 0.00473 0.00595 -3.14111 D2 -0.02372 0.00005 0.00168 0.00245 0.00413 -0.01959 D3 -0.01148 0.00008 0.00440 0.00216 0.00656 -0.00492 D4 3.11186 0.00000 0.00486 -0.00011 0.00475 3.11661 D5 -0.26926 -0.00003 0.00141 0.00327 0.00467 -0.26459 D6 2.88995 0.00005 0.00096 0.00548 0.00644 2.89639 D7 2.88995 0.00005 0.00096 0.00547 0.00643 2.89639 D8 -0.23402 0.00012 0.00052 0.00768 0.00820 -0.22582 D9 0.17197 -0.00005 -0.00016 -0.00561 -0.00577 0.16621 D10 -2.95690 -0.00002 -0.00140 -0.00431 -0.00571 -2.96261 D11 -2.98683 -0.00012 0.00028 -0.00776 -0.00748 -2.99431 D12 0.16748 -0.00009 -0.00096 -0.00646 -0.00742 0.16007 D13 3.13612 0.00012 0.00122 0.00473 0.00595 -3.14111 D14 -0.01148 0.00008 0.00440 0.00216 0.00656 -0.00492 D15 -0.02372 0.00005 0.00168 0.00245 0.00414 -0.01958 D16 3.11187 0.00000 0.00486 -0.00012 0.00474 3.11661 D17 0.16749 -0.00009 -0.00096 -0.00646 -0.00742 0.16007 D18 -2.98682 -0.00012 0.00028 -0.00776 -0.00748 -2.99430 D19 -2.95689 -0.00002 -0.00140 -0.00431 -0.00571 -2.96260 D20 0.17198 -0.00005 -0.00016 -0.00561 -0.00577 0.16621 D21 -0.01777 0.00008 0.00181 0.00352 0.00534 -0.01243 D22 3.12064 0.00009 0.00179 0.00430 0.00609 3.12674 D23 3.13721 0.00011 0.00051 0.00489 0.00540 -3.14058 D24 -0.00756 0.00012 0.00049 0.00567 0.00616 -0.00141 D25 -0.01777 0.00008 0.00181 0.00353 0.00534 -0.01243 D26 3.12064 0.00009 0.00179 0.00430 0.00610 3.12674 D27 3.13720 0.00011 0.00051 0.00489 0.00540 -3.14058 D28 -0.00757 0.00012 0.00049 0.00567 0.00616 -0.00141 D29 -0.06273 -0.00005 -0.00227 -0.00186 -0.00413 -0.06686 D30 3.08190 -0.00006 -0.00225 -0.00260 -0.00485 3.07705 D31 3.08189 -0.00006 -0.00225 -0.00259 -0.00485 3.07705 D32 -0.05666 -0.00007 -0.00224 -0.00333 -0.00557 -0.06223 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.023076 0.001800 NO RMS Displacement 0.005226 0.001200 NO Predicted change in Energy=-8.338885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.718703 1.443703 0.310634 2 6 0 0.598606 0.739157 0.082257 3 6 0 0.598590 -0.739170 -0.082265 4 6 0 1.718669 -1.443740 -0.310649 5 1 0 -0.689007 2.505830 -0.013047 6 1 0 1.731039 2.516308 0.432091 7 6 0 -0.708079 1.416617 0.008566 8 6 0 -0.708111 -1.416600 -0.008569 9 1 0 1.730980 -2.516345 -0.432109 10 6 0 -1.866023 -0.729261 0.015529 11 6 0 -1.866007 0.729304 -0.015528 12 1 0 -0.689063 -2.505814 0.013046 13 1 0 -2.832897 -1.227895 0.056250 14 1 0 -2.832870 1.227960 -0.056247 15 1 0 2.698709 0.998529 0.396795 16 1 0 2.698685 -0.998588 -0.396816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342817 0.000000 3 C 2.484745 1.487454 0.000000 4 C 2.953527 2.484745 1.342817 0.000000 5 H 2.651405 2.188188 3.491808 4.635146 0.000000 6 H 1.079530 2.136130 3.484988 4.029119 2.460666 7 C 2.445660 1.473706 2.522509 3.764658 1.089595 8 C 3.764658 2.522508 1.473706 2.445660 3.922479 9 H 4.029119 3.484987 2.136130 1.079530 5.590545 10 C 4.202276 2.869687 2.466572 3.669726 3.442674 11 C 3.669726 2.466572 2.869687 4.202275 2.131051 12 H 4.635146 3.491808 2.188187 2.651405 5.011712 13 H 5.283863 3.955400 3.468881 4.571428 4.306016 14 H 4.571429 3.468881 3.955400 5.283863 2.496191 15 H 1.079822 2.139308 2.767598 2.725002 3.730489 16 H 2.725002 2.767598 2.139308 1.079822 4.889241 6 7 8 9 10 6 H 0.000000 7 C 2.708873 0.000000 8 C 4.648806 2.833268 0.000000 9 H 5.106314 4.648806 2.708873 0.000000 10 C 4.862725 2.438375 1.346764 4.041346 0.000000 11 C 4.041346 1.346764 2.438375 4.862725 1.458896 12 H 5.590545 3.922479 1.089595 2.460667 2.131051 13 H 5.915219 3.392723 2.134133 4.767344 1.088641 14 H 4.767345 2.134133 3.392723 5.915219 2.184184 15 H 1.800357 3.454233 4.195663 3.738705 4.895651 16 H 3.738705 4.195663 3.454233 1.800357 4.591200 11 12 13 14 15 11 C 0.000000 12 H 3.442674 0.000000 13 H 2.184184 2.496190 0.000000 14 H 1.088641 4.306016 2.458430 0.000000 15 H 4.591200 4.889241 5.972571 5.554840 0.000000 16 H 4.895651 3.730489 5.554840 5.972570 2.149021 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 1.741299 -1.467041 -0.169180 2 6 0 0.621211 -0.743657 -0.010197 3 6 0 0.621211 0.743657 0.010196 4 6 0 1.741299 1.467041 0.169180 5 1 0 -0.666422 -2.492748 0.255973 6 1 0 1.753623 -2.546368 -0.186054 7 6 0 -0.685482 -1.410763 0.128841 8 6 0 -0.685482 1.410763 -0.128842 9 1 0 1.753622 2.546369 0.186057 10 6 0 -1.843401 0.724340 -0.086173 11 6 0 -1.843401 -0.724340 0.086174 12 1 0 -0.666422 2.492748 -0.255976 13 1 0 -2.810270 1.216686 -0.175054 14 1 0 -2.810270 -1.216686 0.175057 15 1 0 2.721310 -1.032330 -0.298104 16 1 0 2.721310 1.032331 0.298106 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2043057 2.3563494 1.3704197 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 186.7050226252 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873208652913E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-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 0.000098398 0.000161185 -0.000111577 2 6 -0.000164776 -0.000089434 -0.000017225 3 6 -0.000165072 0.000089661 0.000017241 4 6 0.000098597 -0.000161294 0.000111370 5 1 0.000013723 0.000047025 0.000082837 6 1 0.000017992 0.000019652 -0.000012165 7 6 0.000068459 -0.000003648 0.000033960 8 6 0.000068491 0.000003533 -0.000033890 9 1 0.000018015 -0.000019674 0.000012252 10 6 -0.000049579 -0.000078312 -0.000036287 11 6 -0.000049506 0.000078329 0.000036271 12 1 0.000013707 -0.000047024 -0.000082868 13 1 0.000018020 0.000010757 0.000061973 14 1 0.000018019 -0.000010744 -0.000061957 15 1 -0.000002254 0.000004228 0.000050103 16 1 -0.000002236 -0.000004239 -0.000050037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165072 RMS 0.000069622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180067 RMS 0.000052283 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= -1.02D-05 DEPred=-8.34D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 1.3311D+00 1.0098D-01 Trust test= 1.22D+00 RLast= 3.37D-02 DXMaxT set to 7.91D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00575 0.01455 0.01508 0.01856 0.02002 Eigenvalues --- 0.02012 0.02130 0.02219 0.02437 0.02839 Eigenvalues --- 0.02839 0.02840 0.04242 0.15983 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16014 Eigenvalues --- 0.16044 0.21996 0.22147 0.24260 0.24464 Eigenvalues --- 0.24996 0.33990 0.34468 0.34830 0.34859 Eigenvalues --- 0.34976 0.34992 0.35980 0.35986 0.35993 Eigenvalues --- 0.36034 0.36871 0.37389 0.53161 0.55401 Eigenvalues --- 0.56469 0.59375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.96745399D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26144 -0.23912 -0.02405 0.00174 Iteration 1 RMS(Cart)= 0.00578708 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53756 0.00018 -0.00005 0.00039 0.00034 2.53789 R2 2.04002 0.00002 0.00009 0.00007 0.00016 2.04018 R3 2.04057 0.00000 -0.00002 0.00001 -0.00001 2.04056 R4 2.81088 0.00011 -0.00054 0.00057 0.00003 2.81091 R5 2.78490 -0.00004 0.00017 -0.00006 0.00011 2.78501 R6 2.53756 0.00018 -0.00005 0.00039 0.00034 2.53789 R7 2.78490 -0.00004 0.00017 -0.00006 0.00011 2.78501 R8 2.04002 0.00002 0.00009 0.00007 0.00016 2.04018 R9 2.04057 0.00000 -0.00002 0.00001 -0.00001 2.04056 R10 2.05904 0.00005 0.00004 0.00016 0.00019 2.05923 R11 2.54502 0.00004 -0.00010 0.00010 0.00000 2.54502 R12 2.54502 0.00004 -0.00010 0.00010 0.00000 2.54502 R13 2.05904 0.00005 0.00004 0.00016 0.00019 2.05923 R14 2.75691 0.00010 0.00001 0.00027 0.00029 2.75720 R15 2.05723 -0.00002 -0.00002 -0.00006 -0.00007 2.05716 R16 2.05723 -0.00002 -0.00002 -0.00006 -0.00007 2.05716 A1 2.15313 0.00001 -0.00002 0.00008 0.00005 2.15319 A2 2.15831 0.00000 0.00009 0.00008 0.00016 2.15848 A3 1.97173 -0.00002 -0.00006 -0.00016 -0.00022 1.97151 A4 2.14156 0.00011 0.00009 0.00049 0.00058 2.14214 A5 2.10240 -0.00012 -0.00015 -0.00080 -0.00094 2.10146 A6 2.03906 0.00001 0.00005 0.00032 0.00036 2.03942 A7 2.14157 0.00011 0.00009 0.00049 0.00058 2.14214 A8 2.03906 0.00001 0.00005 0.00032 0.00036 2.03942 A9 2.10240 -0.00012 -0.00015 -0.00080 -0.00094 2.10146 A10 2.15313 0.00001 -0.00002 0.00008 0.00005 2.15319 A11 2.15831 0.00000 0.00009 0.00008 0.00016 2.15848 A12 1.97173 -0.00002 -0.00006 -0.00016 -0.00022 1.97151 A13 2.03198 -0.00001 -0.00013 -0.00023 -0.00035 2.03163 A14 2.12779 -0.00001 0.00032 0.00022 0.00053 2.12832 A15 2.12335 0.00002 -0.00019 0.00001 -0.00017 2.12317 A16 2.12779 -0.00001 0.00032 0.00022 0.00053 2.12832 A17 2.03198 -0.00001 -0.00013 -0.00023 -0.00035 2.03163 A18 2.12335 0.00002 -0.00019 0.00001 -0.00017 2.12317 A19 2.10581 0.00000 -0.00017 0.00004 -0.00013 2.10568 A20 2.13000 0.00000 0.00007 0.00000 0.00008 2.13008 A21 2.04737 0.00000 0.00009 -0.00004 0.00006 2.04743 A22 2.10581 0.00000 -0.00017 0.00004 -0.00013 2.10568 A23 2.13000 0.00000 0.00007 0.00000 0.00008 2.13008 A24 2.04737 0.00000 0.00009 -0.00004 0.00006 2.04743 D1 -3.14111 -0.00001 0.00153 -0.00069 0.00085 -3.14027 D2 -0.01959 -0.00001 0.00092 0.00003 0.00094 -0.01864 D3 -0.00492 -0.00004 0.00237 -0.00115 0.00122 -0.00370 D4 3.11661 -0.00004 0.00176 -0.00043 0.00132 3.11793 D5 -0.26459 0.00005 0.00116 0.00760 0.00876 -0.25583 D6 2.89639 0.00005 0.00176 0.00692 0.00868 2.90507 D7 2.89639 0.00005 0.00176 0.00692 0.00868 2.90507 D8 -0.22582 0.00006 0.00236 0.00624 0.00860 -0.21723 D9 0.16621 -0.00005 -0.00149 -0.00504 -0.00653 0.15967 D10 -2.96261 -0.00005 -0.00159 -0.00530 -0.00689 -2.96950 D11 -2.99431 -0.00005 -0.00207 -0.00437 -0.00644 -3.00074 D12 0.16007 -0.00004 -0.00217 -0.00462 -0.00679 0.15327 D13 -3.14111 -0.00001 0.00153 -0.00069 0.00084 -3.14027 D14 -0.00492 -0.00004 0.00237 -0.00115 0.00122 -0.00370 D15 -0.01958 -0.00001 0.00092 0.00002 0.00094 -0.01864 D16 3.11661 -0.00004 0.00175 -0.00043 0.00132 3.11793 D17 0.16007 -0.00004 -0.00217 -0.00462 -0.00679 0.15327 D18 -2.99430 -0.00005 -0.00207 -0.00437 -0.00644 -3.00074 D19 -2.96260 -0.00005 -0.00159 -0.00530 -0.00689 -2.96950 D20 0.16621 -0.00005 -0.00149 -0.00505 -0.00654 0.15967 D21 -0.01243 0.00001 0.00164 0.00090 0.00254 -0.00989 D22 3.12674 0.00003 0.00179 0.00242 0.00422 3.13095 D23 -3.14058 0.00001 0.00154 0.00063 0.00217 -3.13841 D24 -0.00141 0.00004 0.00169 0.00215 0.00384 0.00243 D25 -0.01243 0.00001 0.00164 0.00090 0.00254 -0.00989 D26 3.12674 0.00003 0.00179 0.00242 0.00422 3.13096 D27 -3.14058 0.00001 0.00154 0.00063 0.00217 -3.13841 D28 -0.00141 0.00004 0.00169 0.00215 0.00384 0.00243 D29 -0.06686 0.00001 -0.00133 0.00109 -0.00024 -0.06710 D30 3.07705 -0.00001 -0.00148 -0.00036 -0.00184 3.07521 D31 3.07705 -0.00001 -0.00148 -0.00036 -0.00184 3.07521 D32 -0.06223 -0.00003 -0.00162 -0.00181 -0.00343 -0.06567 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.020309 0.001800 NO RMS Displacement 0.005788 0.001200 NO Predicted change in Energy=-2.801043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.719128 1.445212 0.304814 2 6 0 0.598658 0.739221 0.081749 3 6 0 0.598641 -0.739233 -0.081761 4 6 0 1.719094 -1.445249 -0.304830 5 1 0 -0.689499 2.505921 -0.002854 6 1 0 1.730815 2.517921 0.426173 7 6 0 -0.708467 1.416508 0.013255 8 6 0 -0.708498 -1.416490 -0.013259 9 1 0 1.730757 -2.517958 -0.426188 10 6 0 -1.866499 -0.729384 0.013190 11 6 0 -1.866483 0.729427 -0.013189 12 1 0 -0.689556 -2.505904 0.002849 13 1 0 -2.833256 -1.228154 0.053971 14 1 0 -2.833229 1.228219 -0.053964 15 1 0 2.700171 1.001413 0.386049 16 1 0 2.700147 -1.001472 -0.386069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342994 0.000000 3 C 2.485303 1.487469 0.000000 4 C 2.954053 2.485303 1.342994 0.000000 5 H 2.649764 2.188089 3.492357 4.637268 0.000000 6 H 1.079615 2.136394 3.485522 4.030039 2.458074 7 C 2.445209 1.473765 2.522851 3.766149 1.089698 8 C 3.766149 2.522851 1.473765 2.445209 3.922471 9 H 4.030039 3.485522 2.136394 1.079615 5.592514 10 C 4.203645 2.870279 2.466988 3.670161 3.442787 11 C 3.670161 2.466988 2.870279 4.203645 2.131039 12 H 4.637268 3.492357 2.188089 2.649764 5.011829 13 H 5.285264 3.955929 3.469205 4.571626 4.306070 14 H 4.571626 3.469205 3.955929 5.285264 2.496139 15 H 1.079816 2.139556 2.768596 2.725065 3.728895 16 H 2.725065 2.768596 2.139556 1.079816 4.892685 6 7 8 9 10 6 H 0.000000 7 C 2.708082 0.000000 8 C 4.650047 2.833122 0.000000 9 H 5.107504 4.650047 2.708082 0.000000 10 C 4.863765 2.438420 1.346767 4.041324 0.000000 11 C 4.041324 1.346767 2.438420 4.863765 1.459049 12 H 5.592514 3.922471 1.089698 2.458074 2.131039 13 H 5.916279 3.392731 2.134148 4.767007 1.088602 14 H 4.767007 2.134148 3.392731 5.916279 2.184327 15 H 1.800294 3.453996 4.198182 3.739715 4.897873 16 H 3.739715 4.198182 3.453996 1.800294 4.592134 11 12 13 14 15 11 C 0.000000 12 H 3.442787 0.000000 13 H 2.184327 2.496139 0.000000 14 H 1.088602 4.306070 2.458744 0.000000 15 H 4.592134 4.892684 5.974953 5.555499 0.000000 16 H 4.897873 3.728895 5.555499 5.974954 2.146558 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 1.741793 -1.467969 -0.163330 2 6 0 0.621331 -0.743671 -0.009731 3 6 0 0.621332 0.743670 0.009732 4 6 0 1.741794 1.467968 0.163330 5 1 0 -0.666846 -2.493841 0.245687 6 1 0 1.753467 -2.547390 -0.180161 7 6 0 -0.685800 -1.411116 0.124079 8 6 0 -0.685800 1.411116 -0.124079 9 1 0 1.753469 2.547389 0.180159 10 6 0 -1.843809 0.724694 -0.083815 11 6 0 -1.843809 -0.724694 0.083814 12 1 0 -0.666845 2.493841 -0.245686 13 1 0 -2.810560 1.217177 -0.172738 14 1 0 -2.810561 -1.217175 0.172737 15 1 0 2.722841 -1.034142 -0.287192 16 1 0 2.722842 1.034141 0.287191 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2039245 2.3563844 1.3695100 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 186.6940389117 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873168240202E-01 A.U. after 9 cycles NFock= 8 Conv=0.78D-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 0.000004897 0.000039647 -0.000155618 2 6 -0.000078526 -0.000017199 0.000162166 3 6 -0.000078574 0.000017185 -0.000162140 4 6 0.000004897 -0.000039647 0.000155714 5 1 -0.000001784 0.000009718 0.000022673 6 1 0.000003381 -0.000029746 -0.000030837 7 6 0.000070457 -0.000003200 0.000020748 8 6 0.000070506 0.000003143 -0.000020798 9 1 0.000003371 0.000029763 0.000030783 10 6 0.000013423 0.000062307 0.000030766 11 6 0.000013462 -0.000062307 -0.000030748 12 1 -0.000001786 -0.000009686 -0.000022664 13 1 0.000005858 0.000009819 -0.000048141 14 1 0.000005841 -0.000009806 0.000048130 15 1 -0.000017703 -0.000013715 0.000053670 16 1 -0.000017719 0.000013724 -0.000053705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162166 RMS 0.000056750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087874 RMS 0.000031779 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= -4.04D-06 DEPred=-2.80D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 1.3311D+00 8.3620D-02 Trust test= 1.44D+00 RLast= 2.79D-02 DXMaxT set to 7.91D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.01454 0.01560 0.01856 0.02002 Eigenvalues --- 0.02113 0.02122 0.02329 0.02437 0.02839 Eigenvalues --- 0.02839 0.03346 0.04209 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16026 Eigenvalues --- 0.16069 0.21996 0.22614 0.24275 0.24996 Eigenvalues --- 0.25423 0.33992 0.34601 0.34830 0.34908 Eigenvalues --- 0.34976 0.35008 0.35980 0.35991 0.36034 Eigenvalues --- 0.36082 0.37316 0.38399 0.53163 0.55612 Eigenvalues --- 0.56469 0.61399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.74160380D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90988 -0.78752 -0.18354 0.05729 0.00389 Iteration 1 RMS(Cart)= 0.01128124 RMS(Int)= 0.00003078 Iteration 2 RMS(Cart)= 0.00005185 RMS(Int)= 0.00001001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53789 -0.00003 0.00027 -0.00017 0.00010 2.53800 R2 2.04018 -0.00003 0.00016 -0.00010 0.00006 2.04024 R3 2.04056 -0.00001 -0.00003 -0.00002 -0.00005 2.04050 R4 2.81091 -0.00003 -0.00038 -0.00016 -0.00055 2.81035 R5 2.78501 -0.00009 0.00002 -0.00011 -0.00009 2.78492 R6 2.53789 -0.00003 0.00027 -0.00017 0.00010 2.53800 R7 2.78501 -0.00009 0.00002 -0.00011 -0.00009 2.78492 R8 2.04018 -0.00003 0.00016 -0.00010 0.00006 2.04024 R9 2.04056 -0.00001 -0.00003 -0.00003 -0.00005 2.04050 R10 2.05923 0.00001 0.00019 0.00004 0.00023 2.05946 R11 2.54502 0.00000 -0.00009 -0.00002 -0.00010 2.54492 R12 2.54502 0.00000 -0.00009 -0.00002 -0.00010 2.54492 R13 2.05923 0.00001 0.00019 0.00004 0.00023 2.05946 R14 2.75720 -0.00005 0.00026 -0.00031 -0.00004 2.75717 R15 2.05716 -0.00001 -0.00009 -0.00003 -0.00012 2.05704 R16 2.05716 -0.00001 -0.00009 -0.00003 -0.00012 2.05704 A1 2.15319 0.00001 0.00008 -0.00001 0.00008 2.15327 A2 2.15848 -0.00002 0.00009 -0.00001 0.00008 2.15856 A3 1.97151 0.00001 -0.00019 0.00003 -0.00016 1.97135 A4 2.14214 -0.00003 0.00042 -0.00014 0.00031 2.14245 A5 2.10146 0.00000 -0.00085 -0.00024 -0.00107 2.10039 A6 2.03942 0.00003 0.00042 0.00040 0.00078 2.04020 A7 2.14214 -0.00003 0.00042 -0.00014 0.00031 2.14245 A8 2.03942 0.00003 0.00042 0.00040 0.00078 2.04020 A9 2.10146 0.00000 -0.00085 -0.00024 -0.00107 2.10039 A10 2.15319 0.00001 0.00008 -0.00001 0.00008 2.15327 A11 2.15848 -0.00002 0.00009 -0.00001 0.00008 2.15856 A12 1.97151 0.00001 -0.00019 0.00003 -0.00016 1.97135 A13 2.03163 0.00002 -0.00034 -0.00002 -0.00035 2.03128 A14 2.12832 -0.00004 0.00050 0.00018 0.00065 2.12897 A15 2.12317 0.00002 -0.00016 -0.00015 -0.00030 2.12287 A16 2.12832 -0.00004 0.00050 0.00018 0.00065 2.12897 A17 2.03163 0.00002 -0.00034 -0.00002 -0.00035 2.03128 A18 2.12317 0.00002 -0.00016 -0.00015 -0.00030 2.12287 A19 2.10568 0.00002 -0.00015 0.00007 -0.00009 2.10560 A20 2.13008 0.00000 0.00006 0.00005 0.00011 2.13019 A21 2.04743 -0.00001 0.00009 -0.00012 -0.00003 2.04740 A22 2.10568 0.00002 -0.00015 0.00007 -0.00009 2.10560 A23 2.13008 0.00000 0.00006 0.00005 0.00011 2.13019 A24 2.04743 -0.00001 0.00009 -0.00012 -0.00003 2.04740 D1 -3.14027 -0.00004 0.00103 -0.00131 -0.00028 -3.14054 D2 -0.01864 -0.00001 0.00070 0.00028 0.00098 -0.01766 D3 -0.00370 -0.00006 0.00030 -0.00042 -0.00012 -0.00381 D4 3.11793 -0.00004 -0.00002 0.00116 0.00114 3.11907 D5 -0.25583 0.00008 0.00800 0.01038 0.01837 -0.23745 D6 2.90507 0.00005 0.00832 0.00885 0.01718 2.92224 D7 2.90507 0.00005 0.00833 0.00885 0.01718 2.92224 D8 -0.21723 0.00003 0.00865 0.00733 0.01598 -0.20125 D9 0.15967 -0.00004 -0.00659 -0.00604 -0.01263 0.14705 D10 -2.96950 -0.00004 -0.00644 -0.00683 -0.01327 -2.98277 D11 -3.00074 -0.00002 -0.00689 -0.00455 -0.01144 -3.01219 D12 0.15327 -0.00002 -0.00675 -0.00534 -0.01209 0.14118 D13 -3.14027 -0.00004 0.00102 -0.00130 -0.00028 -3.14055 D14 -0.00370 -0.00006 0.00030 -0.00042 -0.00012 -0.00382 D15 -0.01864 -0.00001 0.00070 0.00028 0.00098 -0.01766 D16 3.11793 -0.00004 -0.00002 0.00116 0.00114 3.11907 D17 0.15327 -0.00002 -0.00675 -0.00534 -0.01209 0.14118 D18 -3.00074 -0.00002 -0.00689 -0.00455 -0.01145 -3.01219 D19 -2.96950 -0.00004 -0.00645 -0.00683 -0.01328 -2.98277 D20 0.15967 -0.00004 -0.00659 -0.00604 -0.01263 0.14704 D21 -0.00989 -0.00001 0.00230 0.00083 0.00313 -0.00676 D22 3.13095 -0.00001 0.00392 0.00048 0.00440 3.13536 D23 -3.13841 -0.00001 0.00245 0.00000 0.00245 -3.13596 D24 0.00243 -0.00001 0.00407 -0.00035 0.00372 0.00615 D25 -0.00989 -0.00001 0.00230 0.00083 0.00313 -0.00676 D26 3.13096 -0.00001 0.00392 0.00048 0.00440 3.13536 D27 -3.13841 -0.00001 0.00245 0.00000 0.00245 -3.13596 D28 0.00243 -0.00001 0.00407 -0.00035 0.00372 0.00616 D29 -0.06710 0.00003 0.00012 0.00160 0.00172 -0.06538 D30 3.07521 0.00003 -0.00142 0.00193 0.00051 3.07572 D31 3.07521 0.00003 -0.00142 0.00193 0.00051 3.07572 D32 -0.06567 0.00003 -0.00297 0.00226 -0.00071 -0.06637 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.038047 0.001800 NO RMS Displacement 0.011282 0.001200 NO Predicted change in Energy=-3.326807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.719989 1.446899 0.292996 2 6 0 0.598419 0.739165 0.080923 3 6 0 0.598402 -0.739177 -0.080934 4 6 0 1.719955 -1.446937 -0.293010 5 1 0 -0.690571 2.505872 0.016045 6 1 0 1.731482 2.519819 0.412799 7 6 0 -0.709240 1.416232 0.022235 8 6 0 -0.709272 -1.416215 -0.022240 9 1 0 1.731424 -2.519856 -0.412813 10 6 0 -1.867317 -0.729449 0.008053 11 6 0 -1.867301 0.729492 -0.008051 12 1 0 -0.690627 -2.505856 -0.016054 13 1 0 -2.834020 -1.228433 0.045660 14 1 0 -2.833992 1.228498 -0.045652 15 1 0 2.702309 1.004551 0.365915 16 1 0 2.702285 -1.004611 -0.365935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343049 0.000000 3 C 2.485298 1.487175 0.000000 4 C 2.952574 2.485298 1.343049 0.000000 5 H 2.647437 2.187912 3.493022 4.640135 0.000000 6 H 1.079649 2.136516 3.485498 4.029075 2.454373 7 C 2.444464 1.473715 2.523164 3.768037 1.089818 8 C 3.768037 2.523165 1.473715 2.444464 3.922318 9 H 4.029075 3.485498 2.136516 1.079649 5.595349 10 C 4.205526 2.870887 2.467344 3.670688 3.442688 11 C 3.670688 2.467344 2.870887 4.205526 2.130915 12 H 4.640135 3.493022 2.187912 2.647437 5.011831 13 H 5.287492 3.956554 3.469426 4.571775 4.305843 14 H 4.571775 3.469426 3.956554 5.287492 2.495946 15 H 1.079788 2.139627 2.768878 2.721947 3.726662 16 H 2.721948 2.768878 2.139627 1.079788 4.897027 6 7 8 9 10 6 H 0.000000 7 C 2.706948 0.000000 8 C 4.651763 2.832796 0.000000 9 H 5.106854 4.651763 2.706948 0.000000 10 C 4.865482 2.438297 1.346712 4.041488 0.000000 11 C 4.041487 1.346712 2.438297 4.865482 1.459030 12 H 5.595349 3.922319 1.089818 2.454373 2.130915 13 H 5.918445 3.392564 2.134110 4.766681 1.088537 14 H 4.766680 2.134110 3.392564 5.918445 2.184239 15 H 1.800205 3.453443 4.201150 3.737712 4.900644 16 H 3.737712 4.201150 3.453443 1.800205 4.593131 11 12 13 14 15 11 C 0.000000 12 H 3.442688 0.000000 13 H 2.184239 2.495946 0.000000 14 H 1.088537 4.305843 2.458627 0.000000 15 H 4.593130 4.897027 5.978271 5.556094 0.000000 16 H 4.900644 3.726662 5.556094 5.978271 2.138302 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 1.742827 -1.468472 -0.151702 2 6 0 0.621266 -0.743533 -0.009065 3 6 0 0.621266 0.743532 0.009066 4 6 0 1.742827 1.468472 0.151701 5 1 0 -0.667744 -2.495670 0.226364 6 1 0 1.754308 -2.547948 -0.167185 7 6 0 -0.686401 -1.411736 0.114827 8 6 0 -0.686401 1.411736 -0.114826 9 1 0 1.754309 2.547948 0.167183 10 6 0 -1.844454 0.725273 -0.078560 11 6 0 -1.844454 -0.725273 0.078559 12 1 0 -0.667744 2.495671 -0.226360 13 1 0 -2.811150 1.218292 -0.164245 14 1 0 -2.811151 -1.218292 0.164243 15 1 0 2.725153 -1.035260 -0.267059 16 1 0 2.725153 1.035260 0.267060 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2057645 2.3565578 1.3682916 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 186.6933669197 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873118779073E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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 0.000064933 0.000063093 -0.000115011 2 6 -0.000107286 0.000134651 0.000258835 3 6 -0.000107244 -0.000134703 -0.000258859 4 6 0.000064886 -0.000063052 0.000114899 5 1 -0.000016181 -0.000022135 -0.000047864 6 1 -0.000002296 -0.000047411 -0.000027860 7 6 0.000073457 0.000083781 -0.000001373 8 6 0.000073442 -0.000083794 0.000001387 9 1 -0.000002295 0.000047410 0.000027868 10 6 0.000004648 0.000148553 0.000055685 11 6 0.000004660 -0.000148558 -0.000055680 12 1 -0.000016177 0.000022161 0.000047930 13 1 -0.000023572 -0.000012651 -0.000146107 14 1 -0.000023590 0.000012657 0.000146080 15 1 0.000006300 -0.000020761 0.000032570 16 1 0.000006313 0.000020759 -0.000032500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258859 RMS 0.000087874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138946 RMS 0.000043231 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= -4.95D-06 DEPred=-3.33D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 1.3311D+00 1.5063D-01 Trust test= 1.49D+00 RLast= 5.02D-02 DXMaxT set to 7.91D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.01454 0.01519 0.01855 0.02001 Eigenvalues --- 0.02061 0.02118 0.02437 0.02455 0.02839 Eigenvalues --- 0.02839 0.03444 0.04599 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16021 Eigenvalues --- 0.16117 0.21996 0.22434 0.24300 0.24997 Eigenvalues --- 0.26255 0.33996 0.34830 0.34876 0.34924 Eigenvalues --- 0.34976 0.35381 0.35980 0.36012 0.36034 Eigenvalues --- 0.36222 0.37212 0.38595 0.53167 0.55963 Eigenvalues --- 0.56469 0.61910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.84789504D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.52520 -1.87701 0.06060 0.29794 -0.00673 Iteration 1 RMS(Cart)= 0.01989140 RMS(Int)= 0.00009010 Iteration 2 RMS(Cart)= 0.00015729 RMS(Int)= 0.00002436 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53800 0.00004 0.00012 0.00033 0.00045 2.53844 R2 2.04024 -0.00005 -0.00005 0.00001 -0.00004 2.04020 R3 2.04050 0.00002 -0.00005 0.00009 0.00004 2.04054 R4 2.81035 0.00014 -0.00022 0.00019 -0.00006 2.81030 R5 2.78492 -0.00003 -0.00028 0.00022 -0.00007 2.78485 R6 2.53800 0.00004 0.00012 0.00033 0.00045 2.53844 R7 2.78492 -0.00003 -0.00028 0.00022 -0.00007 2.78485 R8 2.04024 -0.00005 -0.00005 0.00001 -0.00004 2.04020 R9 2.04050 0.00002 -0.00005 0.00009 0.00004 2.04054 R10 2.05946 -0.00002 0.00025 -0.00004 0.00021 2.05966 R11 2.54492 0.00005 -0.00002 0.00001 0.00000 2.54491 R12 2.54492 0.00005 -0.00002 0.00001 0.00000 2.54491 R13 2.05946 -0.00002 0.00025 -0.00004 0.00021 2.05967 R14 2.75717 -0.00007 -0.00016 -0.00007 -0.00021 2.75696 R15 2.05704 0.00002 -0.00013 0.00010 -0.00003 2.05701 R16 2.05704 0.00002 -0.00013 0.00010 -0.00003 2.05701 A1 2.15327 0.00000 0.00011 0.00001 0.00012 2.15338 A2 2.15856 -0.00001 0.00001 0.00006 0.00007 2.15862 A3 1.97135 0.00001 -0.00011 -0.00007 -0.00018 1.97117 A4 2.14245 -0.00007 0.00022 -0.00016 0.00010 2.14256 A5 2.10039 0.00006 -0.00117 -0.00014 -0.00126 2.09913 A6 2.04020 0.00001 0.00099 0.00031 0.00120 2.04140 A7 2.14245 -0.00007 0.00022 -0.00016 0.00010 2.14256 A8 2.04020 0.00001 0.00099 0.00031 0.00120 2.04140 A9 2.10039 0.00006 -0.00117 -0.00014 -0.00126 2.09913 A10 2.15327 0.00000 0.00011 0.00001 0.00012 2.15338 A11 2.15856 -0.00001 0.00001 0.00006 0.00007 2.15862 A12 1.97135 0.00001 -0.00011 -0.00007 -0.00018 1.97117 A13 2.03128 0.00004 -0.00027 0.00002 -0.00023 2.03105 A14 2.12897 -0.00005 0.00052 0.00033 0.00079 2.12976 A15 2.12287 0.00001 -0.00024 -0.00035 -0.00056 2.12232 A16 2.12897 -0.00005 0.00052 0.00033 0.00079 2.12976 A17 2.03128 0.00004 -0.00027 0.00002 -0.00023 2.03105 A18 2.12287 0.00001 -0.00024 -0.00035 -0.00056 2.12232 A19 2.10560 0.00004 0.00008 0.00006 0.00012 2.10572 A20 2.13019 -0.00002 0.00008 -0.00014 -0.00005 2.13014 A21 2.04740 -0.00002 -0.00017 0.00008 -0.00008 2.04732 A22 2.10560 0.00004 0.00008 0.00006 0.00012 2.10572 A23 2.13019 -0.00002 0.00008 -0.00014 -0.00005 2.13014 A24 2.04740 -0.00002 -0.00017 0.00008 -0.00008 2.04732 D1 -3.14054 -0.00004 -0.00243 0.00124 -0.00119 3.14145 D2 -0.01766 0.00000 -0.00002 0.00168 0.00165 -0.01600 D3 -0.00381 -0.00005 -0.00233 0.00064 -0.00169 -0.00551 D4 3.11907 -0.00001 0.00008 0.00108 0.00115 3.12022 D5 -0.23745 0.00009 0.02361 0.00907 0.03268 -0.20477 D6 2.92224 0.00005 0.02130 0.00865 0.02995 2.95219 D7 2.92224 0.00005 0.02130 0.00865 0.02995 2.95220 D8 -0.20125 0.00001 0.01899 0.00822 0.02722 -0.17403 D9 0.14705 -0.00003 -0.01528 -0.00588 -0.02116 0.12588 D10 -2.98277 -0.00003 -0.01621 -0.00593 -0.02213 -3.00490 D11 -3.01219 0.00001 -0.01302 -0.00547 -0.01849 -3.03068 D12 0.14118 0.00000 -0.01394 -0.00552 -0.01946 0.12172 D13 -3.14055 -0.00004 -0.00243 0.00123 -0.00119 3.14145 D14 -0.00382 -0.00005 -0.00234 0.00064 -0.00169 -0.00551 D15 -0.01766 0.00000 -0.00002 0.00168 0.00165 -0.01601 D16 3.11907 -0.00001 0.00007 0.00108 0.00115 3.12022 D17 0.14118 0.00000 -0.01394 -0.00552 -0.01946 0.12172 D18 -3.01219 0.00001 -0.01302 -0.00547 -0.01849 -3.03068 D19 -2.98277 -0.00003 -0.01621 -0.00593 -0.02214 -3.00491 D20 0.14704 -0.00003 -0.01529 -0.00588 -0.02117 0.12588 D21 -0.00676 -0.00004 0.00239 -0.00039 0.00200 -0.00476 D22 3.13536 -0.00005 0.00352 -0.00089 0.00263 3.13798 D23 -3.13596 -0.00004 0.00143 -0.00044 0.00098 -3.13498 D24 0.00615 -0.00006 0.00255 -0.00095 0.00161 0.00776 D25 -0.00676 -0.00004 0.00240 -0.00039 0.00201 -0.00475 D26 3.13536 -0.00005 0.00352 -0.00089 0.00263 3.13799 D27 -3.13596 -0.00004 0.00143 -0.00044 0.00098 -3.13497 D28 0.00616 -0.00006 0.00255 -0.00095 0.00161 0.00776 D29 -0.06538 0.00005 0.00383 0.00356 0.00738 -0.05799 D30 3.07572 0.00007 0.00275 0.00404 0.00679 3.08251 D31 3.07572 0.00007 0.00275 0.00404 0.00679 3.08251 D32 -0.06637 0.00008 0.00168 0.00452 0.00620 -0.06018 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.065350 0.001800 NO RMS Displacement 0.019892 0.001200 NO Predicted change in Energy=-3.035269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.721638 1.449650 0.272007 2 6 0 0.597911 0.739304 0.079497 3 6 0 0.597893 -0.739316 -0.079511 4 6 0 1.721605 -1.449688 -0.272023 5 1 0 -0.692669 2.505628 0.047090 6 1 0 1.733290 2.522910 0.388499 7 6 0 -0.710595 1.415890 0.037453 8 6 0 -0.710627 -1.415873 -0.037459 9 1 0 1.733232 -2.522948 -0.388510 10 6 0 -1.868717 -0.729435 -0.001991 11 6 0 -1.868701 0.729478 0.001993 12 1 0 -0.692725 -2.505611 -0.047101 13 1 0 -2.835538 -1.228800 0.025749 14 1 0 -2.835511 1.228865 -0.025739 15 1 0 2.705731 1.009164 0.331335 16 1 0 2.705707 -1.009223 -0.331354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343285 0.000000 3 C 2.485546 1.487146 0.000000 4 C 2.949937 2.485546 1.343285 0.000000 5 H 2.644722 2.187817 3.494459 4.644897 0.000000 6 H 1.079626 2.136777 3.485725 4.027152 2.449925 7 C 2.443750 1.473677 2.524032 3.771327 1.089928 8 C 3.771327 2.524033 1.473677 2.443751 3.922454 9 H 4.027152 3.485725 2.136778 1.079626 5.600118 10 C 4.208817 2.871949 2.467848 3.671797 3.442548 11 C 3.671797 2.467849 2.871949 4.208818 2.130679 12 H 4.644898 3.494459 2.187817 2.644722 5.012125 13 H 5.291748 3.957890 3.469744 4.572200 4.305613 14 H 4.572199 3.469744 3.957890 5.291748 2.495436 15 H 1.079808 2.139895 2.769288 2.716338 3.724153 16 H 2.716338 2.769287 2.139895 1.079808 4.903709 6 7 8 9 10 6 H 0.000000 7 C 2.705790 0.000000 8 C 4.654910 2.832754 0.000000 9 H 5.105333 4.654910 2.705790 0.000000 10 C 4.868746 2.438283 1.346710 4.042292 0.000000 11 C 4.042292 1.346710 2.438283 4.868747 1.458919 12 H 5.600118 3.922454 1.089928 2.449925 2.130679 13 H 5.922931 3.392626 2.134066 4.766560 1.088521 14 H 4.766559 2.134066 3.392626 5.922932 2.184077 15 H 1.800093 3.452981 4.205748 3.733597 4.905039 16 H 3.733597 4.205748 3.452981 1.800093 4.594793 11 12 13 14 15 11 C 0.000000 12 H 3.442548 0.000000 13 H 2.184077 2.495436 0.000000 14 H 1.088521 4.305613 2.458205 0.000000 15 H 4.594792 4.903709 5.983939 5.557079 0.000000 16 H 4.905039 3.724153 5.557079 5.983939 2.124392 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 1.744765 -1.469127 -0.131145 2 6 0 0.621046 -0.743531 -0.007936 3 6 0 0.621046 0.743530 0.007938 4 6 0 1.744766 1.469126 0.131144 5 1 0 -0.669554 -2.498509 0.194423 6 1 0 1.756404 -2.548617 -0.143738 7 6 0 -0.687468 -1.412908 0.099072 8 6 0 -0.687467 1.412908 -0.099070 9 1 0 1.756406 2.548616 0.143732 10 6 0 -1.845565 0.726258 -0.068267 11 6 0 -1.845566 -0.726258 0.068265 12 1 0 -0.669553 2.498510 -0.194417 13 1 0 -2.812380 1.220642 -0.143966 14 1 0 -2.812381 -1.220642 0.143962 15 1 0 2.728862 -1.036412 -0.232618 16 1 0 2.728863 1.036412 0.232615 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2085026 2.3563676 1.3661640 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 186.6840646677 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873046190974E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 -0.000041783 -0.000034098 -0.000019541 2 6 -0.000002647 0.000231794 0.000216360 3 6 -0.000002408 -0.000231979 -0.000216323 4 6 -0.000041922 0.000034176 0.000019697 5 1 -0.000014603 -0.000045707 -0.000094619 6 1 -0.000015938 -0.000048883 -0.000021378 7 6 0.000076386 0.000075524 0.000001991 8 6 0.000076356 -0.000075455 -0.000002088 9 1 -0.000015954 0.000048897 0.000021262 10 6 0.000023882 0.000187860 0.000071905 11 6 0.000023844 -0.000187859 -0.000071855 12 1 -0.000014584 0.000045721 0.000094693 13 1 -0.000035163 -0.000025611 -0.000183353 14 1 -0.000035169 0.000025607 0.000183298 15 1 0.000009853 -0.000018039 -0.000032169 16 1 0.000009850 0.000018051 0.000032117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231979 RMS 0.000093042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116348 RMS 0.000049848 Search for a local minimum. Step number 8 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 8 DE= -7.26D-06 DEPred=-3.04D-06 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 1.3311D+00 2.5385D-01 Trust test= 2.39D+00 RLast= 8.46D-02 DXMaxT set to 7.91D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.01398 0.01454 0.01854 0.02000 Eigenvalues --- 0.02041 0.02121 0.02437 0.02449 0.02839 Eigenvalues --- 0.02839 0.03291 0.05340 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16015 0.16041 Eigenvalues --- 0.16146 0.21997 0.22270 0.24338 0.24998 Eigenvalues --- 0.26244 0.34003 0.34830 0.34897 0.34974 Eigenvalues --- 0.34976 0.35686 0.35980 0.36022 0.36034 Eigenvalues --- 0.36472 0.36984 0.38779 0.53174 0.56389 Eigenvalues --- 0.56469 0.62725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.69246013D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.84212 -2.37610 -0.13176 0.83935 -0.17362 Iteration 1 RMS(Cart)= 0.03294252 RMS(Int)= 0.00024895 Iteration 2 RMS(Cart)= 0.00043023 RMS(Int)= 0.00006602 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53844 -0.00010 0.00050 -0.00025 0.00025 2.53869 R2 2.04020 -0.00005 -0.00017 0.00001 -0.00015 2.04004 R3 2.04054 0.00001 0.00009 0.00000 0.00009 2.04063 R4 2.81030 0.00012 -0.00020 0.00033 0.00007 2.81037 R5 2.78485 -0.00005 -0.00009 -0.00039 -0.00050 2.78434 R6 2.53844 -0.00010 0.00050 -0.00025 0.00025 2.53869 R7 2.78485 -0.00005 -0.00009 -0.00039 -0.00050 2.78434 R8 2.04020 -0.00005 -0.00017 0.00001 -0.00015 2.04004 R9 2.04054 0.00001 0.00009 0.00000 0.00009 2.04063 R10 2.05966 -0.00005 0.00015 -0.00003 0.00012 2.05979 R11 2.54491 0.00004 -0.00003 0.00002 0.00002 2.54493 R12 2.54491 0.00004 -0.00003 0.00002 0.00002 2.54493 R13 2.05967 -0.00005 0.00015 -0.00003 0.00012 2.05979 R14 2.75696 -0.00011 -0.00056 -0.00005 -0.00055 2.75641 R15 2.05701 0.00004 0.00004 0.00007 0.00011 2.05712 R16 2.05701 0.00004 0.00004 0.00007 0.00011 2.05712 A1 2.15338 -0.00001 0.00013 -0.00010 0.00003 2.15341 A2 2.15862 -0.00001 0.00001 0.00003 0.00004 2.15867 A3 1.97117 0.00002 -0.00014 0.00007 -0.00007 1.97110 A4 2.14256 -0.00008 -0.00032 0.00027 0.00007 2.14263 A5 2.09913 0.00008 -0.00121 -0.00053 -0.00161 2.09752 A6 2.04140 0.00000 0.00159 0.00027 0.00159 2.04298 A7 2.14256 -0.00008 -0.00032 0.00027 0.00007 2.14263 A8 2.04140 0.00000 0.00159 0.00027 0.00159 2.04298 A9 2.09913 0.00008 -0.00121 -0.00053 -0.00161 2.09752 A10 2.15338 -0.00001 0.00013 -0.00010 0.00003 2.15341 A11 2.15862 -0.00001 0.00001 0.00003 0.00004 2.15867 A12 1.97117 0.00002 -0.00014 0.00007 -0.00007 1.97110 A13 2.03105 0.00004 -0.00008 -0.00022 -0.00022 2.03083 A14 2.12976 -0.00004 0.00094 0.00024 0.00101 2.13078 A15 2.12232 0.00000 -0.00085 0.00000 -0.00077 2.12154 A16 2.12976 -0.00004 0.00094 0.00024 0.00101 2.13078 A17 2.03105 0.00004 -0.00008 -0.00022 -0.00022 2.03083 A18 2.12232 0.00000 -0.00085 0.00000 -0.00077 2.12154 A19 2.10572 0.00004 0.00026 0.00002 0.00021 2.10593 A20 2.13014 -0.00003 -0.00016 -0.00015 -0.00027 2.12987 A21 2.04732 -0.00001 -0.00010 0.00013 0.00006 2.04738 A22 2.10572 0.00004 0.00026 0.00002 0.00021 2.10593 A23 2.13014 -0.00003 -0.00016 -0.00015 -0.00027 2.12987 A24 2.04732 -0.00001 -0.00010 0.00013 0.00006 2.04738 D1 3.14145 -0.00003 -0.00157 0.00028 -0.00129 3.14017 D2 -0.01600 0.00000 0.00261 0.00065 0.00325 -0.01275 D3 -0.00551 0.00001 -0.00273 0.00253 -0.00020 -0.00571 D4 3.12022 0.00004 0.00145 0.00290 0.00434 3.12456 D5 -0.20477 0.00007 0.04537 0.00774 0.05311 -0.15165 D6 2.95219 0.00004 0.04134 0.00740 0.04874 3.00093 D7 2.95220 0.00004 0.04134 0.00739 0.04874 3.00093 D8 -0.17403 0.00000 0.03731 0.00705 0.04436 -0.12966 D9 0.12588 0.00000 -0.02889 -0.00388 -0.03278 0.09311 D10 -3.00490 -0.00002 -0.03009 -0.00502 -0.03512 -3.04002 D11 -3.03068 0.00003 -0.02497 -0.00353 -0.02850 -3.05918 D12 0.12172 0.00001 -0.02616 -0.00467 -0.03084 0.09088 D13 3.14145 -0.00003 -0.00157 0.00029 -0.00128 3.14017 D14 -0.00551 0.00001 -0.00273 0.00252 -0.00020 -0.00571 D15 -0.01601 0.00000 0.00261 0.00065 0.00325 -0.01275 D16 3.12022 0.00004 0.00145 0.00289 0.00433 3.12456 D17 0.12172 0.00001 -0.02616 -0.00468 -0.03084 0.09087 D18 -3.03068 0.00003 -0.02497 -0.00353 -0.02850 -3.05919 D19 -3.00491 -0.00002 -0.03009 -0.00502 -0.03511 -3.04002 D20 0.12588 0.00000 -0.02890 -0.00387 -0.03277 0.09310 D21 -0.00476 -0.00004 0.00126 -0.00054 0.00072 -0.00404 D22 3.13798 -0.00007 0.00074 -0.00003 0.00071 3.13869 D23 -3.13498 -0.00006 0.00000 -0.00174 -0.00175 -3.13672 D24 0.00776 -0.00008 -0.00052 -0.00124 -0.00176 0.00600 D25 -0.00475 -0.00004 0.00126 -0.00053 0.00072 -0.00403 D26 3.13799 -0.00007 0.00074 -0.00004 0.00071 3.13869 D27 -3.13497 -0.00006 0.00000 -0.00174 -0.00174 -3.13672 D28 0.00776 -0.00008 -0.00052 -0.00124 -0.00176 0.00601 D29 -0.05799 0.00006 0.01213 0.00332 0.01544 -0.04255 D30 3.08251 0.00008 0.01262 0.00284 0.01546 3.09796 D31 3.08251 0.00008 0.01262 0.00284 0.01546 3.09797 D32 -0.06018 0.00010 0.01311 0.00236 0.01547 -0.04471 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.111017 0.001800 NO RMS Displacement 0.032942 0.001200 NO Predicted change in Energy=-3.790726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723645 1.453781 0.237691 2 6 0 0.597192 0.739572 0.077145 3 6 0 0.597175 -0.739584 -0.077154 4 6 0 1.723611 -1.453819 -0.237704 5 1 0 -0.695297 2.504287 0.095860 6 1 0 1.735362 2.527478 0.349293 7 6 0 -0.712228 1.414947 0.062124 8 6 0 -0.712260 -1.414930 -0.062129 9 1 0 1.735304 -2.527516 -0.349308 10 6 0 -1.870435 -0.729038 -0.019308 11 6 0 -1.870418 0.729081 0.019311 12 1 0 -0.695353 -2.504270 -0.095870 13 1 0 -2.837474 -1.228807 -0.010913 14 1 0 -2.837446 1.228872 0.010922 15 1 0 2.710285 1.016280 0.272587 16 1 0 2.710261 -1.016339 -0.272607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343416 0.000000 3 C 2.485742 1.487182 0.000000 4 C 2.946208 2.485742 1.343416 0.000000 5 H 2.641014 2.187486 3.496157 4.650697 0.000000 6 H 1.079545 2.136845 3.485832 4.024355 2.443945 7 C 2.442501 1.473410 2.525062 3.775318 1.089994 8 C 3.775319 2.525062 1.473410 2.442501 3.922436 9 H 4.024355 3.485832 2.136845 1.079545 5.605803 10 C 4.212857 2.873204 2.468310 3.672897 3.442180 11 C 3.672897 2.468310 2.873204 4.212856 2.130288 12 H 4.650697 3.496157 2.187486 2.641014 5.012225 13 H 5.297347 3.959696 3.469948 4.572260 4.305382 14 H 4.572259 3.469947 3.959696 5.297347 2.494534 15 H 1.079854 2.140076 2.769587 2.708378 3.720669 16 H 2.708378 2.769586 2.140077 1.079854 4.912066 6 7 8 9 10 6 H 0.000000 7 C 2.703866 0.000000 8 C 4.658616 2.832603 0.000000 9 H 5.103039 4.658616 2.703866 0.000000 10 C 4.872632 2.438185 1.346718 4.042868 0.000000 11 C 4.042867 1.346718 2.438185 4.872632 1.458630 12 H 5.605804 3.922436 1.089994 2.443945 2.130288 13 H 5.928765 3.392851 2.133963 4.765653 1.088579 14 H 4.765653 2.133962 3.392851 5.928765 2.183904 15 H 1.800022 3.452075 4.211488 3.727711 4.910635 16 H 3.727711 4.211487 3.452075 1.800022 4.596681 11 12 13 14 15 11 C 0.000000 12 H 3.442180 0.000000 13 H 2.183904 2.494534 0.000000 14 H 1.088579 4.305382 2.457777 0.000000 15 H 4.596681 4.912067 5.991528 5.557965 0.000000 16 H 4.910634 3.720669 5.557965 5.991528 2.104466 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 1.747140 -1.469876 -0.097465 2 6 0 0.620695 -0.743567 -0.006011 3 6 0 0.620695 0.743567 0.006011 4 6 0 1.747140 1.469876 0.097464 5 1 0 -0.671812 -2.501957 0.144259 6 1 0 1.758845 -2.549325 -0.105793 7 6 0 -0.688732 -1.414389 0.073582 8 6 0 -0.688732 1.414389 -0.073580 9 1 0 1.758845 2.549326 0.105793 10 6 0 -1.846915 0.727561 -0.050557 11 6 0 -1.846915 -0.727561 0.050556 12 1 0 -0.671813 2.501957 -0.144253 13 1 0 -2.813948 1.224243 -0.106744 14 1 0 -2.813947 -1.224244 0.106742 15 1 0 2.733785 -1.037734 -0.174076 16 1 0 2.733784 1.037734 0.174076 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2125059 2.3565504 1.3635455 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 186.6801910427 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872960879026E-01 A.U. after 11 cycles NFock= 10 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 0.000022582 -0.000048024 0.000029397 2 6 0.000081325 0.000161455 0.000080717 3 6 0.000081508 -0.000161594 -0.000080785 4 6 0.000022409 0.000048141 -0.000029717 5 1 -0.000017442 -0.000027677 -0.000078855 6 1 -0.000010669 -0.000014912 0.000008078 7 6 -0.000054989 0.000087553 0.000010645 8 6 -0.000055046 -0.000087470 -0.000010566 9 1 -0.000010665 0.000014899 -0.000007968 10 6 -0.000011007 0.000133978 0.000095272 11 6 -0.000011092 -0.000133995 -0.000095308 12 1 -0.000017426 0.000027675 0.000078948 13 1 -0.000025100 -0.000015463 -0.000142351 14 1 -0.000025100 0.000015450 0.000142335 15 1 0.000015348 -0.000010248 -0.000051501 16 1 0.000015365 0.000010231 0.000051659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161594 RMS 0.000068529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108849 RMS 0.000043735 Search for a local minimum. Step number 9 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 8 9 DE= -8.53D-06 DEPred=-3.79D-06 R= 2.25D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.3311D+00 4.1057D-01 Trust test= 2.25D+00 RLast= 1.37D-01 DXMaxT set to 7.91D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.01256 0.01453 0.01853 0.02000 Eigenvalues --- 0.02006 0.02123 0.02372 0.02437 0.02839 Eigenvalues --- 0.02839 0.03160 0.05185 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16017 0.16032 Eigenvalues --- 0.16133 0.21998 0.22204 0.24385 0.24999 Eigenvalues --- 0.25969 0.34012 0.34830 0.34889 0.34962 Eigenvalues --- 0.34976 0.35726 0.35980 0.36030 0.36034 Eigenvalues --- 0.36155 0.37673 0.38802 0.53184 0.56134 Eigenvalues --- 0.56469 0.62902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.41819181D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94048 -0.79375 -0.83305 0.91912 -0.23279 Iteration 1 RMS(Cart)= 0.02988224 RMS(Int)= 0.00021227 Iteration 2 RMS(Cart)= 0.00035274 RMS(Int)= 0.00007194 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53869 -0.00002 0.00031 -0.00002 0.00028 2.53897 R2 2.04004 -0.00001 -0.00016 0.00007 -0.00008 2.03996 R3 2.04063 0.00002 0.00012 0.00000 0.00011 2.04074 R4 2.81037 0.00011 0.00044 -0.00011 0.00027 2.81064 R5 2.78434 0.00011 -0.00040 0.00050 0.00007 2.78441 R6 2.53869 -0.00002 0.00031 -0.00002 0.00028 2.53897 R7 2.78434 0.00011 -0.00040 0.00050 0.00007 2.78441 R8 2.04004 -0.00001 -0.00016 0.00007 -0.00008 2.03996 R9 2.04063 0.00002 0.00012 0.00000 0.00011 2.04074 R10 2.05979 -0.00003 0.00004 0.00003 0.00007 2.05986 R11 2.54493 0.00005 0.00009 0.00001 0.00013 2.54506 R12 2.54493 0.00005 0.00009 0.00001 0.00013 2.54506 R13 2.05979 -0.00003 0.00004 0.00003 0.00007 2.05986 R14 2.75641 -0.00008 -0.00045 -0.00015 -0.00053 2.75588 R15 2.05712 0.00003 0.00017 -0.00002 0.00014 2.05726 R16 2.05712 0.00003 0.00017 -0.00002 0.00014 2.05726 A1 2.15341 -0.00001 0.00001 0.00002 0.00002 2.15344 A2 2.15867 -0.00001 0.00003 -0.00003 0.00000 2.15866 A3 1.97110 0.00001 -0.00004 0.00002 -0.00002 1.97108 A4 2.14263 -0.00009 0.00001 -0.00028 -0.00013 2.14250 A5 2.09752 0.00011 -0.00118 0.00027 -0.00077 2.09675 A6 2.04298 -0.00002 0.00121 0.00000 0.00093 2.04391 A7 2.14263 -0.00009 0.00001 -0.00028 -0.00013 2.14250 A8 2.04298 -0.00002 0.00121 0.00000 0.00093 2.04391 A9 2.09752 0.00011 -0.00118 0.00027 -0.00077 2.09675 A10 2.15341 -0.00001 0.00001 0.00002 0.00002 2.15344 A11 2.15867 -0.00001 0.00003 -0.00003 0.00000 2.15866 A12 1.97110 0.00001 -0.00004 0.00002 -0.00002 1.97108 A13 2.03083 0.00002 -0.00008 -0.00004 -0.00004 2.03080 A14 2.13078 -0.00001 0.00074 0.00018 0.00075 2.13153 A15 2.12154 -0.00002 -0.00064 -0.00014 -0.00070 2.12085 A16 2.13078 -0.00001 0.00074 0.00018 0.00075 2.13153 A17 2.03083 0.00002 -0.00008 -0.00004 -0.00004 2.03080 A18 2.12154 -0.00002 -0.00064 -0.00014 -0.00070 2.12085 A19 2.10593 0.00003 0.00025 0.00000 0.00016 2.10610 A20 2.12987 -0.00002 -0.00033 0.00001 -0.00028 2.12959 A21 2.04738 -0.00001 0.00008 0.00000 0.00012 2.04750 A22 2.10593 0.00003 0.00025 0.00000 0.00016 2.10610 A23 2.12987 -0.00002 -0.00033 0.00001 -0.00028 2.12959 A24 2.04738 -0.00001 0.00008 0.00000 0.00012 2.04750 D1 3.14017 0.00000 -0.00100 0.00146 0.00047 3.14064 D2 -0.01275 0.00002 0.00285 0.00134 0.00418 -0.00857 D3 -0.00571 0.00004 -0.00007 0.00155 0.00148 -0.00423 D4 3.12456 0.00005 0.00377 0.00143 0.00519 3.12975 D5 -0.15165 0.00003 0.04418 0.00334 0.04752 -0.10413 D6 3.00093 0.00002 0.04047 0.00345 0.04392 3.04485 D7 3.00093 0.00002 0.04046 0.00346 0.04392 3.04485 D8 -0.12966 0.00000 0.03675 0.00357 0.04032 -0.08935 D9 0.09311 0.00001 -0.02679 -0.00193 -0.02872 0.06439 D10 -3.04002 -0.00001 -0.02877 -0.00262 -0.03139 -3.07141 D11 -3.05918 0.00002 -0.02316 -0.00204 -0.02521 -3.08439 D12 0.09088 0.00001 -0.02515 -0.00274 -0.02789 0.06299 D13 3.14017 0.00000 -0.00099 0.00145 0.00046 3.14063 D14 -0.00571 0.00004 -0.00007 0.00155 0.00148 -0.00423 D15 -0.01275 0.00002 0.00285 0.00134 0.00418 -0.00857 D16 3.12456 0.00005 0.00377 0.00144 0.00520 3.12976 D17 0.09087 0.00001 -0.02515 -0.00273 -0.02789 0.06299 D18 -3.05919 0.00002 -0.02316 -0.00204 -0.02521 -3.08440 D19 -3.04002 -0.00001 -0.02876 -0.00262 -0.03140 -3.07142 D20 0.09310 0.00001 -0.02678 -0.00193 -0.02872 0.06438 D21 -0.00404 -0.00002 -0.00058 0.00083 0.00024 -0.00379 D22 3.13869 -0.00005 -0.00099 -0.00006 -0.00104 3.13765 D23 -3.13672 -0.00004 -0.00267 0.00010 -0.00258 -3.13930 D24 0.00600 -0.00007 -0.00308 -0.00078 -0.00386 0.00214 D25 -0.00403 -0.00002 -0.00058 0.00082 0.00024 -0.00379 D26 3.13869 -0.00005 -0.00099 -0.00006 -0.00104 3.13765 D27 -3.13672 -0.00004 -0.00267 0.00010 -0.00258 -3.13930 D28 0.00601 -0.00007 -0.00308 -0.00078 -0.00386 0.00214 D29 -0.04255 0.00003 0.01437 0.00021 0.01458 -0.02796 D30 3.09796 0.00006 0.01476 0.00105 0.01581 3.11377 D31 3.09797 0.00006 0.01476 0.00105 0.01581 3.11377 D32 -0.04471 0.00008 0.01514 0.00189 0.01704 -0.02767 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.102985 0.001800 NO RMS Displacement 0.029880 0.001200 NO Predicted change in Energy=-2.497480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725210 1.457214 0.206510 2 6 0 0.596821 0.739880 0.074840 3 6 0 0.596804 -0.739892 -0.074854 4 6 0 1.725176 -1.457252 -0.206527 5 1 0 -0.697402 2.502312 0.138802 6 1 0 1.737059 2.531193 0.314906 7 6 0 -0.713459 1.413771 0.084141 8 6 0 -0.713491 -1.413754 -0.084147 9 1 0 1.737001 -2.531231 -0.314919 10 6 0 -1.871764 -0.728313 -0.034995 11 6 0 -1.871747 0.728356 0.034997 12 1 0 -0.697459 -2.502295 -0.138809 13 1 0 -2.838959 -1.227900 -0.045597 14 1 0 -2.838931 1.227965 0.045606 15 1 0 2.713545 1.022159 0.218092 16 1 0 2.713522 -1.022219 -0.218110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343565 0.000000 3 C 2.485908 1.487324 0.000000 4 C 2.943588 2.485908 1.343565 0.000000 5 H 2.639292 2.187526 3.497500 4.654705 0.000000 6 H 1.079500 2.136956 3.485985 4.022403 2.440994 7 C 2.442124 1.473448 2.525932 3.778122 1.090030 8 C 3.778122 2.525932 1.473448 2.442124 3.922441 9 H 4.022403 3.485985 2.136956 1.079500 5.609701 10 C 4.215812 2.874293 2.468916 3.674065 3.441841 11 C 3.674064 2.468916 2.874293 4.215812 2.129972 12 H 4.654705 3.497500 2.187526 2.639292 5.012301 13 H 5.301418 3.961218 3.470371 4.572727 4.305200 14 H 4.572727 3.470371 3.961217 5.301418 2.493751 15 H 1.079914 2.140263 2.769699 2.702712 3.719100 16 H 2.702711 2.769699 2.140263 1.079914 4.917734 6 7 8 9 10 6 H 0.000000 7 C 2.703132 0.000000 8 C 4.661229 2.832529 0.000000 9 H 5.101453 4.661229 2.703133 0.000000 10 C 4.875491 2.438111 1.346789 4.043768 0.000000 11 C 4.043768 1.346789 2.438111 4.875491 1.458349 12 H 5.609701 3.922441 1.090030 2.440993 2.129972 13 H 5.933017 3.393082 2.133926 4.765566 1.088654 14 H 4.765566 2.133926 3.393082 5.933017 2.183788 15 H 1.800023 3.451907 4.215400 3.723482 4.914597 16 H 3.723482 4.215401 3.451907 1.800023 4.598342 11 12 13 14 15 11 C 0.000000 12 H 3.441841 0.000000 13 H 2.183788 2.493751 0.000000 14 H 1.088654 4.305200 2.457557 0.000000 15 H 4.598342 4.917734 5.996883 5.558966 0.000000 16 H 4.914597 3.719100 5.558966 5.996883 2.090395 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 1.748949 -1.470270 -0.066961 2 6 0 0.620568 -0.743651 -0.004124 3 6 0 0.620568 0.743651 0.004126 4 6 0 1.748949 1.470270 0.066961 5 1 0 -0.673675 -2.504160 0.099859 6 1 0 1.760786 -2.549690 -0.072703 7 6 0 -0.689719 -1.415356 0.050723 8 6 0 -0.689719 1.415356 -0.050722 9 1 0 1.760786 2.549690 0.072698 10 6 0 -1.847999 0.728361 -0.034447 11 6 0 -1.847999 -0.728360 0.034446 12 1 0 -0.673675 2.504160 -0.099857 13 1 0 -2.815189 1.226702 -0.071415 14 1 0 -2.815189 -1.226702 0.071412 15 1 0 2.737289 -1.038300 -0.119877 16 1 0 2.737290 1.038300 0.119873 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2152762 2.3560256 1.3616606 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 186.6705048158 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872918478758E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 -0.000045129 -0.000080121 0.000043512 2 6 0.000067140 0.000128445 -0.000001550 3 6 0.000067237 -0.000128483 0.000001614 4 6 -0.000045141 0.000080103 -0.000043141 5 1 0.000007250 -0.000026076 -0.000027102 6 1 -0.000009149 0.000000196 -0.000001981 7 6 -0.000060871 0.000008100 0.000001681 8 6 -0.000060893 -0.000008068 -0.000001813 9 1 -0.000009156 -0.000000183 0.000001819 10 6 0.000043454 0.000014820 0.000015633 11 6 0.000043435 -0.000014812 -0.000015576 12 1 0.000007257 0.000026068 0.000027119 13 1 -0.000002218 -0.000003052 -0.000039798 14 1 -0.000002208 0.000003049 0.000039760 15 1 -0.000000500 -0.000003946 -0.000039527 16 1 -0.000000507 0.000003961 0.000039350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128483 RMS 0.000041932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090619 RMS 0.000023932 Search for a local minimum. Step number 10 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 8 9 10 DE= -4.24D-06 DEPred=-2.50D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.3311D+00 3.7153D-01 Trust test= 1.70D+00 RLast= 1.24D-01 DXMaxT set to 7.91D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.01074 0.01453 0.01852 0.01973 Eigenvalues --- 0.01999 0.02123 0.02302 0.02436 0.02839 Eigenvalues --- 0.02839 0.02976 0.04868 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16024 Eigenvalues --- 0.16134 0.21999 0.22261 0.24417 0.24999 Eigenvalues --- 0.25180 0.34019 0.34830 0.34834 0.34965 Eigenvalues --- 0.34976 0.35426 0.35980 0.36001 0.36034 Eigenvalues --- 0.36079 0.37707 0.38938 0.53191 0.55784 Eigenvalues --- 0.56469 0.63748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.08372490D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55290 -0.31303 -0.78246 0.95180 -0.40921 Iteration 1 RMS(Cart)= 0.01851836 RMS(Int)= 0.00008818 Iteration 2 RMS(Cart)= 0.00013542 RMS(Int)= 0.00004261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53897 -0.00009 0.00002 -0.00001 0.00001 2.53898 R2 2.03996 0.00000 -0.00003 0.00003 -0.00001 2.03995 R3 2.04074 0.00000 0.00004 0.00001 0.00005 2.04079 R4 2.81064 0.00003 -0.00003 0.00020 0.00012 2.81076 R5 2.78441 0.00000 -0.00008 0.00004 -0.00006 2.78436 R6 2.53897 -0.00009 0.00002 -0.00001 0.00001 2.53898 R7 2.78441 0.00000 -0.00008 0.00004 -0.00006 2.78436 R8 2.03996 0.00000 -0.00003 0.00003 -0.00001 2.03995 R9 2.04074 0.00000 0.00004 0.00001 0.00005 2.04079 R10 2.05986 -0.00003 0.00005 -0.00006 -0.00001 2.05985 R11 2.54506 -0.00004 0.00004 -0.00010 -0.00004 2.54502 R12 2.54506 -0.00004 0.00004 -0.00010 -0.00004 2.54502 R13 2.05986 -0.00003 0.00005 -0.00006 -0.00001 2.05985 R14 2.75588 -0.00002 -0.00033 0.00009 -0.00019 2.75569 R15 2.05726 0.00000 0.00007 -0.00002 0.00005 2.05731 R16 2.05726 0.00000 0.00007 -0.00002 0.00005 2.05731 A1 2.15344 -0.00001 -0.00001 -0.00001 -0.00002 2.15342 A2 2.15866 0.00000 0.00001 -0.00002 -0.00001 2.15865 A3 1.97108 0.00001 0.00001 0.00002 0.00003 1.97111 A4 2.14250 -0.00005 0.00001 -0.00017 -0.00007 2.14243 A5 2.09675 0.00005 -0.00056 0.00016 -0.00032 2.09643 A6 2.04391 -0.00001 0.00056 0.00001 0.00040 2.04431 A7 2.14250 -0.00005 0.00002 -0.00017 -0.00007 2.14243 A8 2.04391 -0.00001 0.00056 0.00001 0.00040 2.04431 A9 2.09675 0.00005 -0.00056 0.00016 -0.00032 2.09643 A10 2.15344 -0.00001 -0.00001 -0.00001 -0.00002 2.15342 A11 2.15866 0.00000 0.00001 -0.00002 -0.00001 2.15865 A12 1.97108 0.00001 0.00001 0.00002 0.00003 1.97111 A13 2.03080 0.00000 -0.00009 -0.00007 -0.00011 2.03069 A14 2.13153 -0.00001 0.00050 -0.00005 0.00034 2.13187 A15 2.12085 0.00001 -0.00039 0.00012 -0.00023 2.12062 A16 2.13153 -0.00001 0.00050 -0.00005 0.00034 2.13187 A17 2.03080 0.00000 -0.00009 -0.00007 -0.00011 2.03069 A18 2.12085 0.00001 -0.00039 0.00012 -0.00023 2.12062 A19 2.10610 0.00001 0.00004 0.00006 0.00006 2.10616 A20 2.12959 -0.00001 -0.00015 -0.00003 -0.00016 2.12943 A21 2.04750 0.00000 0.00011 -0.00003 0.00010 2.04760 A22 2.10610 0.00001 0.00004 0.00006 0.00006 2.10616 A23 2.12959 -0.00001 -0.00015 -0.00003 -0.00016 2.12943 A24 2.04750 0.00000 0.00011 -0.00003 0.00010 2.04760 D1 3.14064 0.00000 0.00048 0.00002 0.00050 3.14113 D2 -0.00857 0.00000 0.00260 -0.00007 0.00253 -0.00604 D3 -0.00423 0.00003 0.00164 0.00032 0.00196 -0.00226 D4 3.12975 0.00003 0.00376 0.00024 0.00399 3.13375 D5 -0.10413 0.00001 0.02880 0.00030 0.02909 -0.07504 D6 3.04485 0.00001 0.02675 0.00038 0.02713 3.07198 D7 3.04485 0.00001 0.02675 0.00038 0.02712 3.07198 D8 -0.08935 0.00000 0.02470 0.00046 0.02516 -0.06419 D9 0.06439 0.00001 -0.01742 -0.00025 -0.01768 0.04671 D10 -3.07141 0.00000 -0.01920 -0.00020 -0.01941 -3.09082 D11 -3.08439 0.00001 -0.01543 -0.00033 -0.01576 -3.10016 D12 0.06299 0.00000 -0.01721 -0.00028 -0.01749 0.04550 D13 3.14063 0.00000 0.00048 0.00002 0.00051 3.14114 D14 -0.00423 0.00003 0.00164 0.00032 0.00196 -0.00227 D15 -0.00857 0.00000 0.00260 -0.00007 0.00253 -0.00604 D16 3.12976 0.00003 0.00376 0.00023 0.00399 3.13374 D17 0.06299 0.00000 -0.01721 -0.00028 -0.01749 0.04550 D18 -3.08440 0.00001 -0.01542 -0.00033 -0.01576 -3.10016 D19 -3.07142 0.00000 -0.01920 -0.00020 -0.01940 -3.09082 D20 0.06438 0.00001 -0.01742 -0.00025 -0.01767 0.04671 D21 -0.00379 -0.00001 0.00050 -0.00012 0.00038 -0.00341 D22 3.13765 -0.00001 -0.00003 0.00016 0.00013 3.13778 D23 -3.13930 -0.00001 -0.00137 -0.00006 -0.00144 -3.14074 D24 0.00214 -0.00002 -0.00191 0.00022 -0.00169 0.00045 D25 -0.00379 -0.00001 0.00050 -0.00012 0.00038 -0.00341 D26 3.13765 -0.00001 -0.00003 0.00016 0.00013 3.13778 D27 -3.13930 -0.00001 -0.00138 -0.00006 -0.00144 -3.14074 D28 0.00214 -0.00002 -0.00191 0.00022 -0.00169 0.00045 D29 -0.02796 0.00001 0.00847 0.00033 0.00880 -0.01917 D30 3.11377 0.00002 0.00897 0.00006 0.00903 3.12281 D31 3.11377 0.00002 0.00897 0.00006 0.00904 3.12281 D32 -0.02767 0.00002 0.00948 -0.00020 0.00927 -0.01840 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.065046 0.001800 NO RMS Displacement 0.018518 0.001200 NO Predicted change in Energy=-6.790879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725811 1.459194 0.187315 2 6 0 0.596634 0.740057 0.073397 3 6 0 0.596617 -0.740069 -0.073406 4 6 0 1.725777 -1.459232 -0.187329 5 1 0 -0.698215 2.500652 0.165562 6 1 0 1.737693 2.533352 0.293885 7 6 0 -0.713984 1.412847 0.097844 8 6 0 -0.714016 -1.412830 -0.097848 9 1 0 1.737635 -2.533389 -0.293902 10 6 0 -1.872287 -0.727733 -0.044671 11 6 0 -1.872271 0.727776 0.044672 12 1 0 -0.698272 -2.500635 -0.165567 13 1 0 -2.839508 -1.226966 -0.066399 14 1 0 -2.839480 1.227031 0.066404 15 1 0 2.714906 1.025664 0.183671 16 1 0 2.714882 -1.025724 -0.183691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343568 0.000000 3 C 2.485923 1.487389 0.000000 4 C 2.942375 2.485923 1.343568 0.000000 5 H 2.638372 2.187424 3.497995 4.656281 0.000000 6 H 1.079496 2.136946 3.486007 4.021496 2.439506 7 C 2.441874 1.473419 2.526272 3.779232 1.090025 8 C 3.779232 2.526272 1.473419 2.441874 3.922368 9 H 4.021496 3.486007 2.136946 1.079496 5.611243 10 C 4.216963 2.874703 2.469102 3.674440 3.441673 11 C 3.674440 2.469102 2.874703 4.216963 2.129814 12 H 4.656281 3.497995 2.187424 2.638373 5.012237 13 H 5.303014 3.961792 3.470457 4.572789 4.305122 14 H 4.572789 3.470457 3.961792 5.303014 2.493382 15 H 1.079941 2.140282 2.769666 2.700135 3.718241 16 H 2.700135 2.769666 2.140282 1.079941 4.920014 6 7 8 9 10 6 H 0.000000 7 C 2.702718 0.000000 8 C 4.662261 2.832444 0.000000 9 H 5.100721 4.662261 2.702718 0.000000 10 C 4.876602 2.438044 1.346765 4.044014 0.000000 11 C 4.044014 1.346765 2.438044 4.876602 1.458249 12 H 5.611243 3.922368 1.090025 2.439506 2.129814 13 H 5.934692 3.393146 2.133835 4.765369 1.088679 14 H 4.765369 2.133835 3.393146 5.934692 2.183782 15 H 1.800059 3.451748 4.216991 3.721558 4.916186 16 H 3.721558 4.216991 3.451748 1.800059 4.598940 11 12 13 14 15 11 C 0.000000 12 H 3.441673 0.000000 13 H 2.183782 2.493382 0.000000 14 H 1.088679 4.305122 2.457588 0.000000 15 H 4.598940 4.920014 5.999033 5.559272 0.000000 16 H 4.916186 3.718241 5.559272 5.999033 2.084022 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 1.749663 -1.470400 -0.048141 2 6 0 0.620495 -0.743689 -0.002911 3 6 0 0.620495 0.743689 0.002910 4 6 0 1.749663 1.470400 0.048141 5 1 0 -0.674375 -2.505077 0.072250 6 1 0 1.761533 -2.549822 -0.052398 7 6 0 -0.690131 -1.415751 0.036536 8 6 0 -0.690131 1.415751 -0.036536 9 1 0 1.761533 2.549822 0.052401 10 6 0 -1.848410 0.728712 -0.024523 11 6 0 -1.848410 -0.728712 0.024523 12 1 0 -0.674375 2.505077 -0.072249 13 1 0 -2.815625 1.227767 -0.050221 14 1 0 -2.815625 -1.227767 0.050221 15 1 0 2.738763 -1.038488 -0.085614 16 1 0 2.738763 1.038488 0.085616 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2165807 2.3559585 1.3609184 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 186.6693892327 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872909160140E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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 -0.000007640 -0.000039085 -0.000004486 2 6 0.000031737 0.000057893 -0.000000508 3 6 0.000031751 -0.000057924 0.000000476 4 6 -0.000007695 0.000039136 0.000004220 5 1 0.000008509 -0.000009375 0.000001217 6 1 -0.000002968 0.000002086 0.000001039 7 6 -0.000035323 0.000012055 0.000004533 8 6 -0.000035309 -0.000012056 -0.000004460 9 1 -0.000002967 -0.000002092 -0.000000927 10 6 0.000010443 -0.000002708 0.000008467 11 6 0.000010430 0.000002705 -0.000008496 12 1 0.000008513 0.000009380 -0.000001195 13 1 -0.000001726 0.000005822 -0.000000613 14 1 -0.000001727 -0.000005823 0.000000618 15 1 -0.000003014 -0.000001340 -0.000002918 16 1 -0.000003016 0.000001327 0.000003035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057924 RMS 0.000018031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032570 RMS 0.000010527 Search for a local minimum. Step number 11 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 3 4 5 6 7 8 9 10 11 DE= -9.32D-07 DEPred=-6.79D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.63D-02 DXMaxT set to 7.91D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.01033 0.01452 0.01851 0.01933 Eigenvalues --- 0.01999 0.02124 0.02243 0.02436 0.02839 Eigenvalues --- 0.02839 0.02878 0.04706 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16046 Eigenvalues --- 0.16131 0.22000 0.22150 0.24381 0.24430 Eigenvalues --- 0.25000 0.34021 0.34717 0.34830 0.34967 Eigenvalues --- 0.34976 0.35344 0.35980 0.36009 0.36034 Eigenvalues --- 0.36088 0.37140 0.39056 0.53194 0.55659 Eigenvalues --- 0.56469 0.63629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.44645656D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43016 -0.45448 -0.07452 0.28629 -0.18745 Iteration 1 RMS(Cart)= 0.00771215 RMS(Int)= 0.00002561 Iteration 2 RMS(Cart)= 0.00002347 RMS(Int)= 0.00002192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53898 -0.00003 0.00005 -0.00007 -0.00001 2.53896 R2 2.03995 0.00000 0.00001 0.00000 0.00000 2.03996 R3 2.04079 0.00000 0.00002 -0.00001 0.00001 2.04080 R4 2.81076 0.00002 0.00003 0.00005 0.00005 2.81081 R5 2.78436 0.00001 0.00001 0.00001 0.00001 2.78437 R6 2.53898 -0.00003 0.00005 -0.00007 -0.00001 2.53896 R7 2.78436 0.00001 0.00001 0.00001 0.00001 2.78437 R8 2.03995 0.00000 0.00001 0.00000 0.00000 2.03996 R9 2.04079 0.00000 0.00002 -0.00001 0.00001 2.04080 R10 2.05985 -0.00001 0.00002 -0.00002 0.00000 2.05985 R11 2.54502 0.00000 -0.00002 0.00002 0.00000 2.54502 R12 2.54502 0.00000 -0.00002 0.00002 0.00000 2.54502 R13 2.05985 -0.00001 0.00002 -0.00002 0.00000 2.05985 R14 2.75569 0.00000 -0.00005 0.00000 -0.00003 2.75566 R15 2.05731 0.00000 0.00000 0.00001 0.00001 2.05731 R16 2.05731 0.00000 0.00000 0.00001 0.00001 2.05731 A1 2.15342 0.00000 0.00001 -0.00002 -0.00001 2.15341 A2 2.15865 0.00000 0.00000 0.00000 0.00000 2.15865 A3 1.97111 0.00000 -0.00001 0.00002 0.00001 1.97112 A4 2.14243 -0.00003 -0.00001 -0.00011 -0.00008 2.14235 A5 2.09643 0.00003 -0.00020 0.00010 -0.00006 2.09637 A6 2.04431 0.00000 0.00022 0.00001 0.00014 2.04445 A7 2.14243 -0.00003 -0.00001 -0.00011 -0.00008 2.14235 A8 2.04431 0.00000 0.00022 0.00001 0.00014 2.04445 A9 2.09643 0.00003 -0.00020 0.00010 -0.00006 2.09637 A10 2.15342 0.00000 0.00001 -0.00002 -0.00001 2.15341 A11 2.15865 0.00000 0.00000 0.00000 0.00000 2.15865 A12 1.97111 0.00000 -0.00001 0.00002 0.00001 1.97112 A13 2.03069 -0.00001 -0.00007 -0.00004 -0.00008 2.03061 A14 2.13187 -0.00001 0.00018 -0.00003 0.00009 2.13196 A15 2.12062 0.00001 -0.00011 0.00008 -0.00001 2.12061 A16 2.13187 -0.00001 0.00018 -0.00003 0.00009 2.13196 A17 2.03069 -0.00001 -0.00007 -0.00004 -0.00008 2.03061 A18 2.12062 0.00001 -0.00011 0.00008 -0.00001 2.12061 A19 2.10616 0.00001 0.00002 0.00002 0.00003 2.10618 A20 2.12943 0.00000 -0.00004 0.00004 0.00001 2.12944 A21 2.04760 -0.00001 0.00002 -0.00006 -0.00003 2.04756 A22 2.10616 0.00001 0.00002 0.00002 0.00003 2.10618 A23 2.12943 0.00000 -0.00004 0.00004 0.00001 2.12944 A24 2.04760 -0.00001 0.00002 -0.00006 -0.00003 2.04756 D1 3.14113 0.00000 0.00011 0.00003 0.00013 3.14127 D2 -0.00604 0.00000 0.00097 0.00005 0.00103 -0.00501 D3 -0.00226 0.00000 0.00051 -0.00006 0.00045 -0.00181 D4 3.13375 0.00000 0.00138 -0.00003 0.00135 3.13509 D5 -0.07504 0.00000 0.01224 0.00008 0.01232 -0.06272 D6 3.07198 0.00000 0.01140 0.00005 0.01145 3.08343 D7 3.07198 0.00000 0.01140 0.00005 0.01145 3.08343 D8 -0.06419 0.00000 0.01056 0.00002 0.01058 -0.05361 D9 0.04671 0.00000 -0.00763 -0.00003 -0.00767 0.03904 D10 -3.09082 0.00000 -0.00826 -0.00008 -0.00835 -3.09917 D11 -3.10016 0.00000 -0.00682 -0.00001 -0.00682 -3.10698 D12 0.04550 0.00000 -0.00745 -0.00006 -0.00750 0.03799 D13 3.14114 0.00000 0.00011 0.00002 0.00013 3.14127 D14 -0.00227 0.00000 0.00051 -0.00005 0.00046 -0.00181 D15 -0.00604 0.00000 0.00098 0.00005 0.00102 -0.00501 D16 3.13374 0.00000 0.00138 -0.00002 0.00135 3.13510 D17 0.04550 0.00000 -0.00745 -0.00006 -0.00750 0.03799 D18 -3.10016 0.00000 -0.00682 0.00000 -0.00682 -3.10698 D19 -3.09082 0.00000 -0.00826 -0.00009 -0.00835 -3.09917 D20 0.04671 0.00000 -0.00763 -0.00004 -0.00767 0.03904 D21 -0.00341 0.00000 0.00046 0.00012 0.00058 -0.00283 D22 3.13778 0.00000 0.00050 0.00004 0.00054 3.13832 D23 -3.14074 0.00000 -0.00020 0.00007 -0.00014 -3.14088 D24 0.00045 0.00000 -0.00016 -0.00002 -0.00017 0.00028 D25 -0.00341 0.00000 0.00046 0.00012 0.00058 -0.00284 D26 3.13778 0.00000 0.00050 0.00004 0.00054 3.13832 D27 -3.14074 0.00000 -0.00020 0.00006 -0.00014 -3.14088 D28 0.00045 0.00000 -0.00016 -0.00002 -0.00017 0.00028 D29 -0.01917 0.00000 0.00329 -0.00015 0.00314 -0.01603 D30 3.12281 0.00000 0.00325 -0.00007 0.00317 3.12598 D31 3.12281 0.00000 0.00325 -0.00007 0.00317 3.12598 D32 -0.01840 0.00000 0.00321 0.00000 0.00321 -0.01519 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.026882 0.001800 NO RMS Displacement 0.007712 0.001200 NO Predicted change in Energy=-1.360328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726024 1.459945 0.179222 2 6 0 0.596556 0.740130 0.072806 3 6 0 0.596539 -0.740142 -0.072819 4 6 0 1.725991 -1.459983 -0.179239 5 1 0 -0.698443 2.499877 0.177062 6 1 0 1.737980 2.534183 0.284986 7 6 0 -0.714177 1.412443 0.103638 8 6 0 -0.714209 -1.412426 -0.103643 9 1 0 1.737922 -2.534221 -0.285000 10 6 0 -1.872481 -0.727473 -0.048588 11 6 0 -1.872464 0.727516 0.048590 12 1 0 -0.698500 -2.499860 -0.177067 13 1 0 -2.839734 -1.226447 -0.074550 14 1 0 -2.839706 1.226512 0.074557 15 1 0 2.715325 1.026969 0.169447 16 1 0 2.715302 -1.027029 -0.169466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343561 0.000000 3 C 2.485889 1.487417 0.000000 4 C 2.941849 2.485889 1.343561 0.000000 5 H 2.638087 2.187374 3.498162 4.656750 0.000000 6 H 1.079498 2.136936 3.485988 4.021071 2.439053 7 C 2.441834 1.473424 2.526408 3.779586 1.090024 8 C 3.779586 2.526408 1.473424 2.441834 3.922392 9 H 4.021071 3.485988 2.136936 1.079498 5.611731 10 C 4.217337 2.874846 2.469171 3.674593 3.441667 11 C 3.674593 2.469171 2.874845 4.217337 2.129811 12 H 4.656750 3.498162 2.187373 2.638087 5.012263 13 H 5.303513 3.961973 3.470514 4.572892 4.305105 14 H 4.572892 3.470514 3.961973 5.303514 2.493386 15 H 1.079945 2.140280 2.769590 2.699129 3.717974 16 H 2.699129 2.769590 2.140280 1.079945 4.920650 6 7 8 9 10 6 H 0.000000 7 C 2.702640 0.000000 8 C 4.662616 2.832463 0.000000 9 H 5.100354 4.662616 2.702640 0.000000 10 C 4.876997 2.438048 1.346768 4.044161 0.000000 11 C 4.044161 1.346768 2.438048 4.876997 1.458230 12 H 5.611730 3.922392 1.090024 2.439053 2.129811 13 H 5.935240 3.393153 2.133844 4.765448 1.088682 14 H 4.765448 2.133844 3.393153 5.935240 2.183746 15 H 1.800069 3.451726 4.217456 3.720741 4.916663 16 H 3.720742 4.217456 3.451726 1.800069 4.599140 11 12 13 14 15 11 C 0.000000 12 H 3.441667 0.000000 13 H 2.183746 2.493386 0.000000 14 H 1.088682 4.305105 2.457487 0.000000 15 H 4.599140 4.920650 5.999676 5.559424 0.000000 16 H 4.916663 3.717974 5.559424 5.999676 2.081771 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 1.749921 -1.470374 -0.040224 2 6 0 0.620462 -0.743705 -0.002423 3 6 0 0.620462 0.743705 0.002424 4 6 0 1.749921 1.470374 0.040224 5 1 0 -0.674557 -2.505404 0.060371 6 1 0 1.761865 -2.549800 -0.043825 7 6 0 -0.690279 -1.415903 0.030527 8 6 0 -0.690279 1.415903 -0.030527 9 1 0 1.761865 2.549800 0.043822 10 6 0 -1.848558 0.728827 -0.020495 11 6 0 -1.848559 -0.728827 0.020494 12 1 0 -0.674557 2.505404 -0.060371 13 1 0 -2.815806 1.228030 -0.041881 14 1 0 -2.815806 -1.228030 0.041880 15 1 0 2.739227 -1.038428 -0.071480 16 1 0 2.739228 1.038428 0.071478 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2170818 2.3558803 1.3606761 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 186.6688363201 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872907405360E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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 0.000003549 -0.000012617 -0.000002737 2 6 0.000004443 0.000026868 0.000000335 3 6 0.000004431 -0.000026842 -0.000000286 4 6 0.000003593 0.000012569 0.000003021 5 1 0.000002918 -0.000005935 0.000001546 6 1 -0.000000590 0.000002042 -0.000000096 7 6 -0.000025898 0.000000865 0.000001422 8 6 -0.000025909 -0.000000867 -0.000001518 9 1 -0.000000590 -0.000002033 -0.000000025 10 6 0.000016047 -0.000006013 -0.000002506 11 6 0.000016056 0.000006015 0.000002541 12 1 0.000002915 0.000005934 -0.000001552 13 1 0.000000109 0.000002460 0.000003245 14 1 0.000000110 -0.000002458 -0.000003258 15 1 -0.000000592 -0.000000154 -0.000000384 16 1 -0.000000592 0.000000166 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026868 RMS 0.000009043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015369 RMS 0.000004945 Search for a local minimum. Step number 12 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 3 4 5 6 7 8 9 10 11 12 DE= -1.75D-07 DEPred=-1.36D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.22D-02 DXMaxT set to 7.91D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00954 0.01452 0.01851 0.01923 Eigenvalues --- 0.01999 0.02130 0.02254 0.02436 0.02747 Eigenvalues --- 0.02839 0.02839 0.04491 0.15640 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16067 0.21002 0.22000 0.23574 0.24435 Eigenvalues --- 0.25000 0.34022 0.34581 0.34830 0.34967 Eigenvalues --- 0.34976 0.35349 0.35980 0.36002 0.36034 Eigenvalues --- 0.36095 0.37293 0.39083 0.53195 0.56469 Eigenvalues --- 0.56664 0.63960 Eigenvalue 1 is 6.09D-05 Eigenvector: D5 D6 D7 D8 D10 1 0.38367 0.35599 0.35594 0.32825 -0.25956 D19 D9 D20 D17 D12 1 -0.25952 -0.23907 -0.23903 -0.23260 -0.23258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.49687034D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.75854 -0.78823 -0.01023 0.12343 -0.08351 Iteration 1 RMS(Cart)= 0.00721132 RMS(Int)= 0.00002262 Iteration 2 RMS(Cart)= 0.00002057 RMS(Int)= 0.00001944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53896 0.00000 0.00000 0.00004 0.00004 2.53901 R2 2.03996 0.00000 -0.00001 0.00001 0.00001 2.03996 R3 2.04080 0.00000 0.00001 0.00000 0.00001 2.04081 R4 2.81081 0.00001 0.00003 0.00004 0.00005 2.81086 R5 2.78437 0.00001 -0.00004 0.00004 0.00000 2.78437 R6 2.53896 0.00000 0.00000 0.00004 0.00004 2.53901 R7 2.78437 0.00001 -0.00004 0.00004 0.00000 2.78437 R8 2.03996 0.00000 -0.00001 0.00001 0.00001 2.03996 R9 2.04080 0.00000 0.00001 0.00000 0.00001 2.04081 R10 2.05985 -0.00001 0.00001 0.00000 0.00000 2.05985 R11 2.54502 -0.00002 0.00000 -0.00004 -0.00003 2.54499 R12 2.54502 -0.00002 0.00000 -0.00004 -0.00003 2.54499 R13 2.05985 -0.00001 0.00001 0.00000 0.00000 2.05985 R14 2.75566 0.00000 -0.00004 -0.00001 -0.00003 2.75562 R15 2.05731 0.00000 0.00001 0.00000 0.00000 2.05731 R16 2.05731 0.00000 0.00001 0.00000 0.00000 2.05731 A1 2.15341 0.00000 0.00000 0.00000 0.00000 2.15341 A2 2.15865 0.00000 0.00000 0.00001 0.00002 2.15867 A3 1.97112 0.00000 0.00000 -0.00002 -0.00002 1.97110 A4 2.14235 -0.00001 -0.00005 0.00000 0.00000 2.14235 A5 2.09637 0.00001 -0.00014 0.00001 -0.00009 2.09628 A6 2.04445 0.00000 0.00019 -0.00001 0.00010 2.04455 A7 2.14235 -0.00001 -0.00005 0.00000 0.00000 2.14235 A8 2.04445 0.00000 0.00019 -0.00001 0.00010 2.04455 A9 2.09637 0.00001 -0.00014 0.00001 -0.00009 2.09628 A10 2.15341 0.00000 0.00000 0.00000 0.00000 2.15341 A11 2.15865 0.00000 0.00000 0.00001 0.00002 2.15867 A12 1.97112 0.00000 0.00000 -0.00002 -0.00002 1.97110 A13 2.03061 0.00000 -0.00008 0.00001 -0.00004 2.03056 A14 2.13196 0.00000 0.00011 0.00002 0.00008 2.13204 A15 2.12061 0.00000 -0.00004 -0.00003 -0.00004 2.12058 A16 2.13196 0.00000 0.00011 0.00002 0.00008 2.13204 A17 2.03061 0.00000 -0.00008 0.00001 -0.00004 2.03056 A18 2.12061 0.00000 -0.00004 -0.00003 -0.00004 2.12058 A19 2.10618 0.00001 0.00003 0.00001 0.00002 2.10620 A20 2.12944 0.00000 0.00000 -0.00001 0.00000 2.12944 A21 2.04756 -0.00001 -0.00003 0.00000 -0.00002 2.04754 A22 2.10618 0.00001 0.00003 0.00001 0.00002 2.10620 A23 2.12944 0.00000 0.00000 -0.00001 0.00000 2.12944 A24 2.04756 -0.00001 -0.00003 0.00000 -0.00002 2.04754 D1 3.14127 0.00000 -0.00004 0.00009 0.00005 3.14132 D2 -0.00501 0.00000 0.00081 0.00011 0.00092 -0.00409 D3 -0.00181 0.00000 0.00021 0.00014 0.00035 -0.00146 D4 3.13509 0.00000 0.00106 0.00017 0.00123 3.13632 D5 -0.06272 0.00000 0.01102 0.00056 0.01158 -0.05114 D6 3.08343 0.00000 0.01019 0.00055 0.01074 3.09417 D7 3.08343 0.00000 0.01020 0.00054 0.01074 3.09417 D8 -0.05361 0.00000 0.00937 0.00052 0.00989 -0.04371 D9 0.03904 0.00000 -0.00688 -0.00034 -0.00723 0.03182 D10 -3.09917 0.00000 -0.00744 -0.00041 -0.00785 -3.10702 D11 -3.10698 0.00000 -0.00608 -0.00032 -0.00640 -3.11338 D12 0.03799 0.00000 -0.00664 -0.00039 -0.00703 0.03097 D13 3.14127 0.00000 -0.00004 0.00010 0.00005 3.14132 D14 -0.00181 0.00000 0.00021 0.00014 0.00035 -0.00146 D15 -0.00501 0.00000 0.00081 0.00012 0.00092 -0.00409 D16 3.13510 0.00000 0.00106 0.00016 0.00122 3.13631 D17 0.03799 0.00000 -0.00663 -0.00039 -0.00703 0.03097 D18 -3.10698 0.00000 -0.00608 -0.00032 -0.00640 -3.11338 D19 -3.09917 0.00000 -0.00744 -0.00041 -0.00785 -3.10702 D20 0.03904 0.00000 -0.00688 -0.00034 -0.00722 0.03182 D21 -0.00283 0.00000 0.00048 0.00009 0.00057 -0.00227 D22 3.13832 0.00000 0.00051 0.00019 0.00069 3.13901 D23 -3.14088 0.00000 -0.00010 0.00001 -0.00009 -3.14096 D24 0.00028 0.00000 -0.00007 0.00011 0.00004 0.00032 D25 -0.00284 0.00000 0.00048 0.00009 0.00057 -0.00227 D26 3.13832 0.00000 0.00051 0.00019 0.00069 3.13901 D27 -3.14088 0.00000 -0.00010 0.00002 -0.00009 -3.14096 D28 0.00028 0.00000 -0.00008 0.00011 0.00004 0.00032 D29 -0.01603 0.00000 0.00283 0.00007 0.00290 -0.01313 D30 3.12598 0.00000 0.00280 -0.00002 0.00278 3.12876 D31 3.12598 0.00000 0.00280 -0.00002 0.00278 3.12876 D32 -0.01519 0.00000 0.00277 -0.00011 0.00266 -0.01253 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.025069 0.001800 NO RMS Displacement 0.007211 0.001200 NO Predicted change in Energy=-9.929734D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726182 1.460730 0.171664 2 6 0 0.596505 0.740194 0.072277 3 6 0 0.596489 -0.740207 -0.072285 4 6 0 1.726149 -1.460767 -0.171678 5 1 0 -0.698643 2.499085 0.187897 6 1 0 1.738143 2.535049 0.276628 7 6 0 -0.714319 1.412026 0.109091 8 6 0 -0.714352 -1.412009 -0.109094 9 1 0 1.738085 -2.535087 -0.276646 10 6 0 -1.872610 -0.727209 -0.052259 11 6 0 -1.872593 0.727252 0.052260 12 1 0 -0.698700 -2.499068 -0.187901 13 1 0 -2.839883 -1.225936 -0.082021 14 1 0 -2.839855 1.226001 0.082025 15 1 0 2.715675 1.028342 0.156181 16 1 0 2.715651 -1.028402 -0.156203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343584 0.000000 3 C 2.485929 1.487443 0.000000 4 C 2.941603 2.485929 1.343584 0.000000 5 H 2.637845 2.187344 3.498296 4.657182 0.000000 6 H 1.079501 2.136960 3.486032 4.020904 2.438666 7 C 2.441790 1.473423 2.526503 3.779902 1.090025 8 C 3.779902 2.526503 1.473423 2.441790 3.922385 9 H 4.020904 3.486032 2.136960 1.079501 5.612159 10 C 4.217644 2.874946 2.469214 3.674702 3.441634 11 C 3.674702 2.469214 2.874946 4.217644 2.129776 12 H 4.657182 3.498296 2.187344 2.637845 5.012261 13 H 5.303912 3.962101 3.470544 4.572946 4.305060 14 H 4.572946 3.470544 3.962101 5.303912 2.493339 15 H 1.079951 2.140315 2.769641 2.698577 3.717749 16 H 2.698577 2.769642 2.140315 1.079951 4.921278 6 7 8 9 10 6 H 0.000000 7 C 2.702558 0.000000 8 C 4.662915 2.832450 0.000000 9 H 5.100234 4.662915 2.702558 0.000000 10 C 4.877297 2.438031 1.346753 4.044241 0.000000 11 C 4.044241 1.346753 2.438031 4.877297 1.458212 12 H 5.612159 3.922385 1.090025 2.438666 2.129776 13 H 5.935651 3.393138 2.133832 4.765453 1.088683 14 H 4.765453 2.133832 3.393138 5.935651 2.183718 15 H 1.800067 3.451709 4.217910 3.720356 4.917089 16 H 3.720356 4.217910 3.451709 1.800067 4.599311 11 12 13 14 15 11 C 0.000000 12 H 3.441634 0.000000 13 H 2.183718 2.493339 0.000000 14 H 1.088683 4.305060 2.457419 0.000000 15 H 4.599311 4.921278 6.000228 5.559540 0.000000 16 H 4.917089 3.717749 5.559540 6.000228 2.080331 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 1.750109 -1.470435 -0.032806 2 6 0 0.620440 -0.743719 -0.001981 3 6 0 0.620440 0.743719 0.001979 4 6 0 1.750109 1.470435 0.032806 5 1 0 -0.674728 -2.505647 0.049201 6 1 0 1.762057 -2.549867 -0.035736 7 6 0 -0.690392 -1.416006 0.024885 8 6 0 -0.690392 1.416006 -0.024885 9 1 0 1.762057 2.549867 0.035740 10 6 0 -1.848658 0.728914 -0.016725 11 6 0 -1.848658 -0.728914 0.016726 12 1 0 -0.674729 2.505647 -0.049200 13 1 0 -2.815926 1.228232 -0.034244 14 1 0 -2.815926 -1.228232 0.034246 15 1 0 2.739606 -1.038532 -0.058271 16 1 0 2.739606 1.038532 0.058274 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2173442 2.3558499 1.3604762 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 186.6679348484 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872906342504E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-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 -0.000009963 -0.000017913 -0.000005159 2 6 0.000017675 0.000016978 0.000001914 3 6 0.000017678 -0.000017001 -0.000001996 4 6 -0.000010010 0.000017973 0.000004746 5 1 0.000001883 -0.000002283 0.000000265 6 1 -0.000001325 -0.000000635 0.000000392 7 6 -0.000006099 0.000005825 0.000001913 8 6 -0.000006085 -0.000005830 -0.000001769 9 1 -0.000001324 0.000000622 -0.000000214 10 6 0.000001700 -0.000001913 0.000000825 11 6 0.000001690 0.000001912 -0.000000874 12 1 0.000001886 0.000002286 -0.000000250 13 1 -0.000000520 0.000000565 -0.000000167 14 1 -0.000000522 -0.000000567 0.000000182 15 1 -0.000003332 -0.000000889 0.000000380 16 1 -0.000003331 0.000000870 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017973 RMS 0.000006942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023091 RMS 0.000005031 Search for a local minimum. Step number 13 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 3 4 5 6 7 8 9 10 11 12 13 DE= -1.06D-07 DEPred=-9.93D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.01D-02 DXMaxT set to 7.91D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00867 0.01452 0.01851 0.01881 Eigenvalues --- 0.01998 0.02132 0.02257 0.02368 0.02436 Eigenvalues --- 0.02839 0.02839 0.04398 0.15235 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16023 Eigenvalues --- 0.16069 0.19991 0.22000 0.23375 0.24438 Eigenvalues --- 0.25000 0.34023 0.34635 0.34830 0.34972 Eigenvalues --- 0.34976 0.35584 0.35980 0.36034 0.36084 Eigenvalues --- 0.36142 0.36784 0.38989 0.53196 0.56469 Eigenvalues --- 0.57625 0.64781 Eigenvalue 1 is 4.46D-05 Eigenvector: D5 D7 D6 D8 D19 1 -0.38441 -0.35627 -0.35618 -0.32803 0.25972 D10 D20 D9 D12 D17 1 0.25967 0.23937 0.23932 0.23230 0.23227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.03496326D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.53612 0.23801 -0.79043 0.04149 -0.02519 Iteration 1 RMS(Cart)= 0.01061527 RMS(Int)= 0.00003040 Iteration 2 RMS(Cart)= 0.00004455 RMS(Int)= 0.00001722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53901 -0.00002 0.00002 -0.00002 0.00000 2.53901 R2 2.03996 0.00000 0.00000 -0.00001 0.00000 2.03996 R3 2.04081 0.00000 0.00001 -0.00001 0.00001 2.04082 R4 2.81086 0.00000 0.00007 -0.00004 0.00001 2.81087 R5 2.78437 0.00000 0.00001 -0.00002 -0.00002 2.78434 R6 2.53901 -0.00002 0.00002 -0.00002 0.00000 2.53901 R7 2.78437 0.00000 0.00001 -0.00002 -0.00002 2.78434 R8 2.03996 0.00000 0.00000 -0.00001 0.00000 2.03996 R9 2.04081 0.00000 0.00001 -0.00001 0.00001 2.04082 R10 2.05985 0.00000 0.00000 0.00001 0.00001 2.05986 R11 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R12 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R13 2.05985 0.00000 0.00000 0.00001 0.00001 2.05986 R14 2.75562 0.00000 -0.00006 0.00002 -0.00002 2.75560 R15 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R16 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 A1 2.15341 0.00000 -0.00001 0.00001 0.00000 2.15342 A2 2.15867 0.00000 0.00001 -0.00001 0.00000 2.15867 A3 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A4 2.14235 -0.00001 -0.00007 0.00001 -0.00002 2.14233 A5 2.09628 0.00001 -0.00011 -0.00003 -0.00010 2.09619 A6 2.04455 0.00000 0.00018 0.00002 0.00012 2.04467 A7 2.14235 -0.00001 -0.00007 0.00001 -0.00002 2.14233 A8 2.04455 0.00000 0.00018 0.00002 0.00012 2.04467 A9 2.09628 0.00001 -0.00011 -0.00003 -0.00010 2.09619 A10 2.15341 0.00000 -0.00001 0.00001 0.00000 2.15342 A11 2.15867 0.00000 0.00001 -0.00001 0.00000 2.15867 A12 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A13 2.03056 0.00000 -0.00009 0.00002 -0.00005 2.03051 A14 2.13204 0.00000 0.00013 0.00000 0.00008 2.13213 A15 2.12058 0.00000 -0.00004 -0.00001 -0.00003 2.12054 A16 2.13204 0.00000 0.00013 0.00000 0.00008 2.13213 A17 2.03056 0.00000 -0.00009 0.00002 -0.00005 2.03051 A18 2.12058 0.00000 -0.00004 -0.00001 -0.00003 2.12054 A19 2.10620 0.00000 0.00003 0.00000 0.00001 2.10621 A20 2.12944 0.00000 0.00000 -0.00002 -0.00001 2.12943 A21 2.04754 0.00000 -0.00003 0.00002 -0.00001 2.04754 A22 2.10620 0.00000 0.00003 0.00000 0.00001 2.10621 A23 2.12944 0.00000 0.00000 -0.00002 -0.00001 2.12943 A24 2.04754 0.00000 -0.00003 0.00002 -0.00001 2.04754 D1 3.14132 0.00000 0.00013 -0.00004 0.00009 3.14140 D2 -0.00409 0.00000 0.00135 0.00001 0.00136 -0.00273 D3 -0.00146 0.00000 0.00055 -0.00006 0.00048 -0.00097 D4 3.13632 0.00000 0.00177 -0.00001 0.00176 3.13807 D5 -0.05114 0.00000 0.01647 0.00056 0.01703 -0.03411 D6 3.09417 0.00000 0.01528 0.00050 0.01579 3.10996 D7 3.09417 0.00000 0.01528 0.00051 0.01579 3.10996 D8 -0.04371 0.00000 0.01410 0.00045 0.01455 -0.02916 D9 0.03182 0.00000 -0.01025 -0.00034 -0.01058 0.02123 D10 -3.10702 0.00000 -0.01115 -0.00036 -0.01150 -3.11852 D11 -3.11338 0.00000 -0.00909 -0.00029 -0.00938 -3.12276 D12 0.03097 0.00000 -0.00999 -0.00031 -0.01030 0.02067 D13 3.14132 0.00000 0.00013 -0.00005 0.00008 3.14140 D14 -0.00146 0.00000 0.00055 -0.00006 0.00049 -0.00097 D15 -0.00409 0.00000 0.00135 0.00001 0.00136 -0.00273 D16 3.13631 0.00000 0.00177 0.00000 0.00176 3.13808 D17 0.03097 0.00000 -0.00999 -0.00030 -0.01030 0.02067 D18 -3.11338 0.00000 -0.00909 -0.00029 -0.00938 -3.12276 D19 -3.10702 0.00000 -0.01114 -0.00036 -0.01150 -3.11852 D20 0.03182 0.00000 -0.01024 -0.00034 -0.01059 0.02123 D21 -0.00227 0.00000 0.00075 -0.00002 0.00073 -0.00154 D22 3.13901 0.00000 0.00076 0.00007 0.00083 3.13984 D23 -3.14096 0.00000 -0.00019 -0.00004 -0.00023 -3.14120 D24 0.00032 0.00000 -0.00018 0.00005 -0.00013 0.00018 D25 -0.00227 0.00000 0.00075 -0.00002 0.00073 -0.00154 D26 3.13901 0.00000 0.00076 0.00007 0.00083 3.13984 D27 -3.14096 0.00000 -0.00019 -0.00004 -0.00024 -3.14120 D28 0.00032 0.00000 -0.00018 0.00005 -0.00013 0.00018 D29 -0.01313 0.00000 0.00421 0.00020 0.00440 -0.00873 D30 3.12876 0.00000 0.00420 0.00011 0.00431 3.13307 D31 3.12876 0.00000 0.00420 0.00011 0.00430 3.13307 D32 -0.01253 0.00000 0.00419 0.00002 0.00421 -0.00832 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.036854 0.001800 NO RMS Displacement 0.010615 0.001200 NO Predicted change in Energy=-8.452510D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726344 1.461817 0.160521 2 6 0 0.596446 0.740276 0.071482 3 6 0 0.596429 -0.740288 -0.071494 4 6 0 1.726311 -1.461855 -0.160537 5 1 0 -0.698832 2.497849 0.203755 6 1 0 1.738327 2.536250 0.264312 7 6 0 -0.714460 1.411384 0.117087 8 6 0 -0.714492 -1.411367 -0.117092 9 1 0 1.738269 -2.536287 -0.264326 10 6 0 -1.872756 -0.726793 -0.057686 11 6 0 -1.872739 0.726837 0.057687 12 1 0 -0.698889 -2.497832 -0.203759 13 1 0 -2.840048 -1.225119 -0.093198 14 1 0 -2.840020 1.225184 0.093204 15 1 0 2.716029 1.030241 0.136681 16 1 0 2.716005 -1.030300 -0.136700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343585 0.000000 3 C 2.485921 1.487451 0.000000 4 C 2.941247 2.485921 1.343585 0.000000 5 H 2.637558 2.187306 3.498427 4.657605 0.000000 6 H 1.079500 2.136960 3.486028 4.020631 2.438214 7 C 2.441712 1.473412 2.526595 3.780203 1.090029 8 C 3.780203 2.526595 1.473412 2.441712 3.922392 9 H 4.020631 3.486028 2.136960 1.079500 5.612584 10 C 4.217956 2.875054 2.469261 3.674803 3.441623 11 C 3.674803 2.469261 2.875054 4.217956 2.129760 12 H 4.657605 3.498427 2.187306 2.637558 5.012275 13 H 5.304332 3.962245 3.470577 4.572987 4.305053 14 H 4.572987 3.470577 3.962245 5.304332 2.493308 15 H 1.079955 2.140318 2.769623 2.697855 3.717479 16 H 2.697855 2.769623 2.140318 1.079955 4.921876 6 7 8 9 10 6 H 0.000000 7 C 2.702437 0.000000 8 C 4.663203 2.832448 0.000000 9 H 5.100009 4.663203 2.702437 0.000000 10 C 4.877607 2.438031 1.346753 4.044313 0.000000 11 C 4.044313 1.346753 2.438031 4.877607 1.458201 12 H 5.612584 3.922392 1.090029 2.438214 2.129760 13 H 5.936095 3.393154 2.133833 4.765441 1.088689 14 H 4.765442 2.133833 3.393154 5.936095 2.183709 15 H 1.800070 3.451653 4.218332 3.719804 4.917509 16 H 3.719804 4.218332 3.451653 1.800070 4.599466 11 12 13 14 15 11 C 0.000000 12 H 3.441623 0.000000 13 H 2.183709 2.493308 0.000000 14 H 1.088689 4.305053 2.457383 0.000000 15 H 4.599466 4.921876 6.000790 5.559638 0.000000 16 H 4.917509 3.717479 5.559638 6.000790 2.078597 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 1.750304 -1.470461 -0.021884 2 6 0 0.620414 -0.743724 -0.001320 3 6 0 0.620414 0.743724 0.001321 4 6 0 1.750304 1.470461 0.021884 5 1 0 -0.674885 -2.505922 0.032831 6 1 0 1.762274 -2.549893 -0.023835 7 6 0 -0.690500 -1.416126 0.016601 8 6 0 -0.690500 1.416126 -0.016601 9 1 0 1.762274 2.549893 0.023833 10 6 0 -1.848772 0.729015 -0.011148 11 6 0 -1.848772 -0.729015 0.011148 12 1 0 -0.674885 2.505922 -0.032832 13 1 0 -2.816058 1.228480 -0.022813 14 1 0 -2.816058 -1.228480 0.022812 15 1 0 2.739993 -1.038571 -0.038872 16 1 0 2.739993 1.038571 0.038870 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177027 2.3558358 1.3602748 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 186.6676298727 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872905390826E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 0.000000984 -0.000005749 -0.000002586 2 6 0.000008640 0.000002772 -0.000000334 3 6 0.000008639 -0.000002771 0.000000387 4 6 0.000000998 0.000005723 0.000002808 5 1 -0.000001015 -0.000000857 0.000000773 6 1 -0.000000040 -0.000000115 0.000000374 7 6 -0.000009679 0.000003673 0.000001118 8 6 -0.000009682 -0.000003667 -0.000001197 9 1 -0.000000041 0.000000123 -0.000000471 10 6 0.000001236 0.000000036 0.000001320 11 6 0.000001240 -0.000000037 -0.000001294 12 1 -0.000001016 0.000000857 -0.000000787 13 1 0.000001616 0.000000736 0.000000479 14 1 0.000001616 -0.000000735 -0.000000485 15 1 -0.000001746 -0.000000148 0.000000448 16 1 -0.000001748 0.000000159 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009682 RMS 0.000003193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008163 RMS 0.000002376 Search for a local minimum. Step number 14 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 6 7 8 9 10 11 12 13 14 DE= -9.52D-08 DEPred=-8.45D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.43D-02 DXMaxT set to 7.91D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00811 0.01452 0.01851 0.01880 Eigenvalues --- 0.01998 0.02134 0.02236 0.02399 0.02436 Eigenvalues --- 0.02839 0.02839 0.04401 0.15310 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16029 Eigenvalues --- 0.16073 0.20090 0.22000 0.23327 0.24442 Eigenvalues --- 0.25000 0.34024 0.34641 0.34830 0.34976 Eigenvalues --- 0.34995 0.35667 0.35980 0.35991 0.36034 Eigenvalues --- 0.36170 0.36539 0.39031 0.53196 0.56469 Eigenvalues --- 0.57823 0.65089 Eigenvalue 1 is 3.14D-05 Eigenvector: D5 D6 D7 D8 D10 1 0.38392 0.35612 0.35606 0.32826 -0.25968 D19 D9 D20 D17 D12 1 -0.25964 -0.23904 -0.23900 -0.23260 -0.23258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.80255606D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.31715 0.08230 -0.14892 -0.25838 0.00785 Iteration 1 RMS(Cart)= 0.00813300 RMS(Int)= 0.00001993 Iteration 2 RMS(Cart)= 0.00002615 RMS(Int)= 0.00001345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53901 0.00000 0.00001 0.00000 0.00002 2.53902 R2 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R3 2.04082 0.00000 0.00001 0.00000 0.00000 2.04082 R4 2.81087 0.00000 0.00004 -0.00002 0.00000 2.81088 R5 2.78434 0.00001 0.00000 0.00002 0.00001 2.78435 R6 2.53901 0.00000 0.00001 0.00000 0.00002 2.53902 R7 2.78434 0.00001 0.00000 0.00002 0.00001 2.78435 R8 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R9 2.04082 0.00000 0.00001 0.00000 0.00000 2.04082 R10 2.05986 0.00000 0.00000 0.00001 0.00001 2.05986 R11 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R12 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R13 2.05986 0.00000 0.00000 0.00001 0.00001 2.05986 R14 2.75560 0.00000 -0.00003 0.00000 -0.00002 2.75558 R15 2.05732 0.00000 0.00001 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00001 0.00000 0.00000 2.05732 A1 2.15342 0.00000 0.00000 0.00001 0.00001 2.15342 A2 2.15867 0.00000 0.00001 -0.00001 0.00000 2.15867 A3 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A4 2.14233 -0.00001 -0.00003 0.00000 0.00000 2.14233 A5 2.09619 0.00001 -0.00008 0.00000 -0.00005 2.09613 A6 2.04467 0.00000 0.00011 0.00000 0.00006 2.04472 A7 2.14233 -0.00001 -0.00003 0.00000 0.00000 2.14233 A8 2.04467 0.00000 0.00011 0.00000 0.00006 2.04472 A9 2.09619 0.00001 -0.00008 0.00000 -0.00005 2.09613 A10 2.15342 0.00000 0.00000 0.00001 0.00001 2.15342 A11 2.15867 0.00000 0.00001 -0.00001 0.00000 2.15867 A12 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A13 2.03051 0.00000 -0.00005 0.00002 -0.00001 2.03050 A14 2.13213 0.00000 0.00008 0.00000 0.00005 2.13217 A15 2.12054 0.00000 -0.00003 -0.00002 -0.00003 2.12051 A16 2.13213 0.00000 0.00008 0.00000 0.00005 2.13217 A17 2.03051 0.00000 -0.00005 0.00002 -0.00001 2.03050 A18 2.12054 0.00000 -0.00003 -0.00002 -0.00003 2.12051 A19 2.10621 0.00000 0.00002 0.00000 0.00001 2.10622 A20 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12943 A21 2.04754 0.00000 -0.00002 0.00001 0.00000 2.04754 A22 2.10621 0.00000 0.00002 0.00000 0.00001 2.10622 A23 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12943 A24 2.04754 0.00000 -0.00002 0.00001 0.00000 2.04754 D1 3.14140 0.00000 0.00008 0.00000 0.00008 3.14148 D2 -0.00273 0.00000 0.00104 0.00001 0.00105 -0.00169 D3 -0.00097 0.00000 0.00039 -0.00003 0.00037 -0.00061 D4 3.13807 0.00000 0.00135 -0.00001 0.00134 3.13941 D5 -0.03411 0.00000 0.01288 0.00017 0.01305 -0.02106 D6 3.10996 0.00000 0.01195 0.00016 0.01211 3.12206 D7 3.10996 0.00000 0.01195 0.00015 0.01211 3.12206 D8 -0.02916 0.00000 0.01102 0.00014 0.01116 -0.01800 D9 0.02123 0.00000 -0.00803 -0.00011 -0.00813 0.01310 D10 -3.11852 0.00000 -0.00872 -0.00011 -0.00883 -3.12735 D11 -3.12276 0.00000 -0.00712 -0.00009 -0.00721 -3.12998 D12 0.02067 0.00000 -0.00782 -0.00010 -0.00791 0.01275 D13 3.14140 0.00000 0.00008 0.00000 0.00008 3.14148 D14 -0.00097 0.00000 0.00039 -0.00003 0.00036 -0.00061 D15 -0.00273 0.00000 0.00104 0.00001 0.00105 -0.00168 D16 3.13808 0.00000 0.00135 -0.00002 0.00133 3.13941 D17 0.02067 0.00000 -0.00782 -0.00010 -0.00791 0.01275 D18 -3.12276 0.00000 -0.00712 -0.00009 -0.00721 -3.12998 D19 -3.11852 0.00000 -0.00872 -0.00011 -0.00883 -3.12735 D20 0.02123 0.00000 -0.00802 -0.00010 -0.00813 0.01310 D21 -0.00154 0.00000 0.00060 0.00000 0.00060 -0.00094 D22 3.13984 0.00000 0.00068 0.00000 0.00067 3.14052 D23 -3.14120 0.00000 -0.00013 -0.00001 -0.00014 -3.14134 D24 0.00018 0.00000 -0.00006 -0.00001 -0.00006 0.00012 D25 -0.00154 0.00000 0.00060 0.00000 0.00060 -0.00094 D26 3.13984 0.00000 0.00068 0.00000 0.00067 3.14052 D27 -3.14120 0.00000 -0.00013 -0.00001 -0.00014 -3.14134 D28 0.00018 0.00000 -0.00006 -0.00001 -0.00006 0.00012 D29 -0.00873 0.00000 0.00327 0.00005 0.00333 -0.00540 D30 3.13307 0.00000 0.00320 0.00005 0.00325 3.13632 D31 3.13307 0.00000 0.00320 0.00006 0.00325 3.13632 D32 -0.00832 0.00000 0.00313 0.00005 0.00318 -0.00514 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.028239 0.001800 NO RMS Displacement 0.008133 0.001200 NO Predicted change in Energy=-3.257503D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726432 1.462656 0.151978 2 6 0 0.596424 0.740335 0.070874 3 6 0 0.596407 -0.740348 -0.070883 4 6 0 1.726398 -1.462694 -0.151993 5 1 0 -0.698948 2.496829 0.215925 6 1 0 1.738421 2.537175 0.254874 7 6 0 -0.714534 1.410858 0.123216 8 6 0 -0.714566 -1.410841 -0.123220 9 1 0 1.738363 -2.537212 -0.254891 10 6 0 -1.872832 -0.726448 -0.061830 11 6 0 -1.872815 0.726491 0.061832 12 1 0 -0.699005 -2.496812 -0.215929 13 1 0 -2.840129 -1.224432 -0.101718 14 1 0 -2.840101 1.224497 0.101722 15 1 0 2.716216 1.031704 0.121737 16 1 0 2.716193 -1.031764 -0.121758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.485930 1.487453 0.000000 4 C 2.941101 2.485930 1.343594 0.000000 5 H 2.637437 2.187304 3.498502 4.657842 0.000000 6 H 1.079500 2.136971 3.486039 4.020527 2.438015 7 C 2.441685 1.473415 2.526643 3.780369 1.090033 8 C 3.780369 2.526643 1.473415 2.441685 3.922391 9 H 4.020527 3.486039 2.136971 1.079500 5.612818 10 C 4.218126 2.875115 2.469294 3.674866 3.441608 11 C 3.674866 2.469294 2.875115 4.218126 2.129743 12 H 4.657842 3.498502 2.187304 2.637437 5.012281 13 H 5.304553 3.962322 3.470601 4.573016 4.305036 14 H 4.573016 3.470601 3.962322 5.304553 2.493273 15 H 1.079957 2.140328 2.769632 2.697534 3.717367 16 H 2.697534 2.769632 2.140328 1.079957 4.922214 6 7 8 9 10 6 H 0.000000 7 C 2.702390 0.000000 8 C 4.663360 2.832440 0.000000 9 H 5.099928 4.663360 2.702390 0.000000 10 C 4.877774 2.438026 1.346752 4.044363 0.000000 11 C 4.044363 1.346752 2.438026 4.877774 1.458192 12 H 5.612818 3.922391 1.090033 2.438015 2.129743 13 H 5.936326 3.393155 2.133829 4.765443 1.088689 14 H 4.765443 2.133829 3.393155 5.936326 2.183700 15 H 1.800069 3.451639 4.218566 3.719571 4.917739 16 H 3.719571 4.218566 3.451639 1.800069 4.599560 11 12 13 14 15 11 C 0.000000 12 H 3.441608 0.000000 13 H 2.183700 2.493273 0.000000 14 H 1.088689 4.305036 2.457364 0.000000 15 H 4.599560 4.922214 6.001088 5.559698 0.000000 16 H 4.917739 3.717367 5.559698 6.001088 2.077785 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 1.750406 -1.470488 -0.013509 2 6 0 0.620406 -0.743726 -0.000815 3 6 0 0.620406 0.743726 0.000814 4 6 0 1.750406 1.470488 0.013509 5 1 0 -0.674986 -2.506058 0.020262 6 1 0 1.762384 -2.549921 -0.014716 7 6 0 -0.690559 -1.416183 0.010248 8 6 0 -0.690559 1.416183 -0.010248 9 1 0 1.762384 2.549921 0.014718 10 6 0 -1.848832 0.729063 -0.006886 11 6 0 -1.848832 -0.729063 0.006886 12 1 0 -0.674986 2.506058 -0.020262 13 1 0 -2.816124 1.228601 -0.014090 14 1 0 -2.816124 -1.228601 0.014091 15 1 0 2.740196 -1.038615 -0.024004 16 1 0 2.740196 1.038615 0.024006 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178602 2.3558127 1.3601659 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 186.6671390045 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_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=898175. 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) = 0.872905006461E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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 -0.000002701 -0.000006964 -0.000001174 2 6 0.000007915 0.000004500 0.000000401 3 6 0.000007913 -0.000004505 -0.000000443 4 6 -0.000002711 0.000006988 0.000000970 5 1 -0.000000330 -0.000001271 0.000000129 6 1 -0.000000413 -0.000000607 -0.000000050 7 6 -0.000005254 0.000002860 0.000000582 8 6 -0.000005251 -0.000002862 -0.000000506 9 1 -0.000000414 0.000000600 0.000000137 10 6 0.000001388 0.000000248 0.000000095 11 6 0.000001386 -0.000000248 -0.000000123 12 1 -0.000000330 0.000001271 -0.000000125 13 1 0.000001268 0.000000273 0.000000232 14 1 0.000001267 -0.000000274 -0.000000220 15 1 -0.000001867 -0.000000118 -0.000000053 16 1 -0.000001866 0.000000109 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007915 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008411 RMS 0.000002113 Search for a local minimum. Step number 15 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 7 8 9 10 11 12 13 14 15 DE= -3.84D-08 DEPred=-3.26D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.40D-02 DXMaxT set to 7.91D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00642 0.01452 0.01851 0.01853 Eigenvalues --- 0.01998 0.02132 0.02193 0.02408 0.02436 Eigenvalues --- 0.02839 0.02839 0.04376 0.15466 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16033 Eigenvalues --- 0.16078 0.20257 0.22000 0.23501 0.24444 Eigenvalues --- 0.25000 0.34024 0.34674 0.34830 0.34949 Eigenvalues --- 0.34976 0.35727 0.35854 0.35980 0.36034 Eigenvalues --- 0.36179 0.36702 0.38996 0.53197 0.56469 Eigenvalues --- 0.57885 0.65525 Eigenvalue 1 is 2.09D-05 Eigenvector: D5 D7 D6 D8 D19 1 0.38423 0.35626 0.35621 0.32824 -0.25970 D10 D20 D9 D12 D17 1 -0.25967 -0.23907 -0.23904 -0.23247 -0.23245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.26405543D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.29112 -0.07323 -0.19126 0.09489 -0.12153 Iteration 1 RMS(Cart)= 0.00578535 RMS(Int)= 0.00001197 Iteration 2 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000937 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 -0.00001 0.00000 0.00000 0.00000 2.53902 R2 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R3 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R4 2.81088 0.00000 0.00001 0.00000 0.00000 2.81088 R5 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R6 2.53902 -0.00001 0.00000 0.00000 0.00000 2.53902 R7 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R8 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R9 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R10 2.05986 0.00000 0.00000 0.00000 0.00000 2.05987 R11 2.54499 0.00000 0.00000 -0.00001 0.00000 2.54499 R12 2.54499 0.00000 0.00000 -0.00001 0.00000 2.54499 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05987 R14 2.75558 0.00000 -0.00001 0.00000 -0.00001 2.75558 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A2 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A3 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A4 2.14233 -0.00001 -0.00001 -0.00001 0.00000 2.14232 A5 2.09613 0.00001 -0.00005 0.00001 -0.00002 2.09611 A6 2.04472 0.00000 0.00006 0.00000 0.00003 2.04475 A7 2.14233 -0.00001 -0.00001 -0.00001 0.00000 2.14232 A8 2.04472 0.00000 0.00006 0.00000 0.00003 2.04475 A9 2.09613 0.00001 -0.00005 0.00001 -0.00002 2.09611 A10 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A11 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A12 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A13 2.03050 0.00000 -0.00003 0.00001 0.00000 2.03050 A14 2.13217 0.00000 0.00004 -0.00001 0.00002 2.13219 A15 2.12051 0.00000 -0.00002 -0.00001 -0.00001 2.12050 A16 2.13217 0.00000 0.00004 -0.00001 0.00002 2.13219 A17 2.03050 0.00000 -0.00003 0.00001 0.00000 2.03050 A18 2.12051 0.00000 -0.00002 -0.00001 -0.00001 2.12050 A19 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A20 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A21 2.04754 0.00000 -0.00001 0.00000 0.00000 2.04754 A22 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A23 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A24 2.04754 0.00000 -0.00001 0.00000 0.00000 2.04754 D1 3.14148 0.00000 0.00006 -0.00001 0.00005 3.14153 D2 -0.00169 0.00000 0.00075 -0.00001 0.00074 -0.00095 D3 -0.00061 0.00000 0.00028 -0.00001 0.00027 -0.00034 D4 3.13941 0.00000 0.00097 -0.00001 0.00096 3.14037 D5 -0.02106 0.00000 0.00931 -0.00003 0.00928 -0.01178 D6 3.12206 0.00000 0.00864 -0.00003 0.00861 3.13067 D7 3.12206 0.00000 0.00864 -0.00003 0.00861 3.13067 D8 -0.01800 0.00000 0.00797 -0.00003 0.00794 -0.01006 D9 0.01310 0.00000 -0.00580 0.00002 -0.00577 0.00733 D10 -3.12735 0.00000 -0.00630 0.00003 -0.00628 -3.13363 D11 -3.12998 0.00000 -0.00514 0.00002 -0.00512 -3.13510 D12 0.01275 0.00000 -0.00565 0.00003 -0.00562 0.00713 D13 3.14148 0.00000 0.00006 -0.00001 0.00005 3.14153 D14 -0.00061 0.00000 0.00028 -0.00001 0.00027 -0.00034 D15 -0.00168 0.00000 0.00075 -0.00001 0.00074 -0.00095 D16 3.13941 0.00000 0.00097 -0.00001 0.00096 3.14037 D17 0.01275 0.00000 -0.00565 0.00003 -0.00562 0.00713 D18 -3.12998 0.00000 -0.00514 0.00002 -0.00512 -3.13510 D19 -3.12735 0.00000 -0.00630 0.00002 -0.00628 -3.13363 D20 0.01310 0.00000 -0.00580 0.00002 -0.00577 0.00733 D21 -0.00094 0.00000 0.00042 -0.00001 0.00041 -0.00053 D22 3.14052 0.00000 0.00046 0.00001 0.00048 3.14100 D23 -3.14134 0.00000 -0.00011 -0.00001 -0.00012 -3.14145 D24 0.00012 0.00000 -0.00007 0.00002 -0.00005 0.00007 D25 -0.00094 0.00000 0.00042 -0.00001 0.00041 -0.00053 D26 3.14052 0.00000 0.00046 0.00001 0.00048 3.14100 D27 -3.14134 0.00000 -0.00011 -0.00001 -0.00012 -3.14145 D28 0.00012 0.00000 -0.00007 0.00002 -0.00005 0.00007 D29 -0.00540 0.00000 0.00239 0.00000 0.00238 -0.00302 D30 3.13632 0.00000 0.00235 -0.00002 0.00232 3.13864 D31 3.13632 0.00000 0.00235 -0.00002 0.00232 3.13864 D32 -0.00514 0.00000 0.00230 -0.00004 0.00226 -0.00288 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.020100 0.001800 NO RMS Displacement 0.005785 0.001200 NO Predicted change in Energy=-1.341256D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726467 1.463236 0.145903 2 6 0 0.596412 0.740376 0.070441 3 6 0 0.596395 -0.740388 -0.070452 4 6 0 1.726433 -1.463274 -0.145919 5 1 0 -0.698997 2.496068 0.224572 6 1 0 1.738463 2.537815 0.248160 7 6 0 -0.714564 1.410470 0.127575 8 6 0 -0.714597 -1.410453 -0.127579 9 1 0 1.738405 -2.537852 -0.248176 10 6 0 -1.872861 -0.726189 -0.064783 11 6 0 -1.872845 0.726232 0.064784 12 1 0 -0.699054 -2.496051 -0.224576 13 1 0 -2.840160 -1.223911 -0.107782 14 1 0 -2.840132 1.223976 0.107788 15 1 0 2.716290 1.032717 0.111102 16 1 0 2.716266 -1.032776 -0.111122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.485927 1.487452 0.000000 4 C 2.941024 2.485927 1.343594 0.000000 5 H 2.637386 2.187303 3.498532 4.657935 0.000000 6 H 1.079499 2.136972 3.486036 4.020466 2.437932 7 C 2.441670 1.473414 2.526662 3.780433 1.090034 8 C 3.780433 2.526662 1.473414 2.441670 3.922391 9 H 4.020466 3.486036 2.136972 1.079499 5.612911 10 C 4.218191 2.875137 2.469304 3.674888 3.441601 11 C 3.674888 2.469304 2.875137 4.218191 2.129735 12 H 4.657935 3.498532 2.187303 2.637386 5.012283 13 H 5.304639 3.962350 3.470605 4.573021 4.305029 14 H 4.573021 3.470605 3.962350 5.304639 2.493254 15 H 1.079958 2.140327 2.769624 2.697377 3.717318 16 H 2.697377 2.769624 2.140327 1.079958 4.922342 6 7 8 9 10 6 H 0.000000 7 C 2.702368 0.000000 8 C 4.663421 2.832438 0.000000 9 H 5.099877 4.663421 2.702368 0.000000 10 C 4.877839 2.438024 1.346751 4.044379 0.000000 11 C 4.044379 1.346751 2.438024 4.877839 1.458188 12 H 5.612911 3.922391 1.090034 2.437932 2.129735 13 H 5.936418 3.393156 2.133825 4.765439 1.088688 14 H 4.765439 2.133825 3.393156 5.936418 2.183697 15 H 1.800069 3.451627 4.218652 3.719449 4.917824 16 H 3.719449 4.218652 3.451627 1.800069 4.599591 11 12 13 14 15 11 C 0.000000 12 H 3.441601 0.000000 13 H 2.183697 2.493254 0.000000 14 H 1.088688 4.305029 2.457361 0.000000 15 H 4.599591 4.922342 6.001201 5.559713 0.000000 16 H 4.917824 3.717318 5.559713 6.001201 2.077413 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 1.750448 -1.470492 -0.007554 2 6 0 0.620402 -0.743726 -0.000455 3 6 0 0.620402 0.743726 0.000455 4 6 0 1.750448 1.470492 0.007554 5 1 0 -0.675027 -2.506116 0.011330 6 1 0 1.762432 -2.549925 -0.008227 7 6 0 -0.690583 -1.416208 0.005730 8 6 0 -0.690583 1.416208 -0.005730 9 1 0 1.762432 2.549925 0.008227 10 6 0 -1.848855 0.729084 -0.003849 11 6 0 -1.848855 -0.729084 0.003849 12 1 0 -0.675027 2.506116 -0.011331 13 1 0 -2.816148 1.228655 -0.007881 14 1 0 -2.816148 -1.228655 0.007881 15 1 0 2.740276 -1.038620 -0.013426 16 1 0 2.740276 1.038620 0.013425 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179399 2.3558092 1.3601242 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 186.6671117360 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_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=898175. 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) = 0.872904859316E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-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 -0.000000695 -0.000004647 -0.000000652 2 6 0.000004734 0.000004079 0.000000553 3 6 0.000004735 -0.000004084 -0.000000532 4 6 -0.000000696 0.000004639 0.000000744 5 1 0.000000002 -0.000001027 0.000000118 6 1 -0.000000275 -0.000000212 0.000000007 7 6 -0.000003856 0.000002723 0.000000266 8 6 -0.000003855 -0.000002719 -0.000000296 9 1 -0.000000275 0.000000217 -0.000000049 10 6 0.000000670 0.000000514 0.000000687 11 6 0.000000670 -0.000000515 -0.000000677 12 1 0.000000002 0.000001028 -0.000000126 13 1 0.000000487 0.000000201 -0.000000062 14 1 0.000000487 -0.000000201 0.000000059 15 1 -0.000001068 0.000000045 -0.000000109 16 1 -0.000001069 -0.000000040 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004735 RMS 0.000001915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004349 RMS 0.000001340 Search for a local minimum. Step number 16 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 7 8 9 10 11 12 13 14 15 16 DE= -1.47D-08 DEPred=-1.34D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.42D-02 DXMaxT set to 7.91D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00584 0.01452 0.01846 0.01851 Eigenvalues --- 0.01998 0.02129 0.02175 0.02420 0.02436 Eigenvalues --- 0.02839 0.02839 0.04382 0.15581 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16036 Eigenvalues --- 0.16084 0.20424 0.22000 0.23659 0.24445 Eigenvalues --- 0.25000 0.34024 0.34699 0.34830 0.34919 Eigenvalues --- 0.34976 0.35709 0.35808 0.35980 0.36034 Eigenvalues --- 0.36162 0.36842 0.38956 0.53197 0.56469 Eigenvalues --- 0.58004 0.65845 Eigenvalue 1 is 1.62D-05 Eigenvector: D5 D6 D7 D8 D10 1 -0.38405 -0.35618 -0.35612 -0.32825 0.25973 D19 D9 D20 D17 D12 1 0.25969 0.23909 0.23905 0.23259 0.23257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.26556309D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.62761 -0.45440 -0.09472 -0.11200 0.03350 Iteration 1 RMS(Cart)= 0.00558368 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R2 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R3 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R4 2.81088 0.00000 0.00000 0.00001 0.00000 2.81088 R5 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R6 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R7 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R8 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R9 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R10 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R11 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R12 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R13 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75558 0.00000 -0.00001 0.00000 0.00000 2.75557 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A2 2.15867 0.00000 0.00000 0.00000 0.00000 2.15866 A3 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A4 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14232 A5 2.09611 0.00000 -0.00003 0.00001 -0.00001 2.09611 A6 2.04475 0.00000 0.00003 0.00000 0.00001 2.04476 A7 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14232 A8 2.04475 0.00000 0.00003 0.00000 0.00001 2.04476 A9 2.09611 0.00000 -0.00003 0.00001 -0.00001 2.09611 A10 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A11 2.15867 0.00000 0.00000 0.00000 0.00000 2.15866 A12 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A13 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A14 2.13219 0.00000 0.00002 0.00000 0.00000 2.13220 A15 2.12050 0.00000 -0.00002 0.00000 -0.00001 2.12049 A16 2.13219 0.00000 0.00002 0.00000 0.00000 2.13220 A17 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A18 2.12050 0.00000 -0.00002 0.00000 -0.00001 2.12049 A19 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A20 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A21 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A22 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A23 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A24 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 D1 3.14153 0.00000 0.00005 0.00000 0.00005 3.14157 D2 -0.00095 0.00000 0.00072 -0.00001 0.00072 -0.00023 D3 -0.00034 0.00000 0.00026 -0.00001 0.00025 -0.00009 D4 3.14037 0.00000 0.00093 -0.00001 0.00092 3.14129 D5 -0.01178 0.00000 0.00903 -0.00007 0.00896 -0.00282 D6 3.13067 0.00000 0.00838 -0.00007 0.00831 3.13898 D7 3.13067 0.00000 0.00838 -0.00007 0.00831 3.13898 D8 -0.01006 0.00000 0.00773 -0.00007 0.00766 -0.00241 D9 0.00733 0.00000 -0.00562 0.00004 -0.00558 0.00175 D10 -3.13363 0.00000 -0.00611 0.00005 -0.00606 -3.13969 D11 -3.13510 0.00000 -0.00498 0.00004 -0.00494 -3.14004 D12 0.00713 0.00000 -0.00547 0.00005 -0.00543 0.00170 D13 3.14153 0.00000 0.00005 0.00000 0.00005 3.14158 D14 -0.00034 0.00000 0.00026 -0.00001 0.00025 -0.00009 D15 -0.00095 0.00000 0.00072 0.00000 0.00072 -0.00023 D16 3.14037 0.00000 0.00093 -0.00001 0.00092 3.14129 D17 0.00713 0.00000 -0.00547 0.00005 -0.00543 0.00170 D18 -3.13510 0.00000 -0.00498 0.00004 -0.00495 -3.14004 D19 -3.13363 0.00000 -0.00611 0.00005 -0.00606 -3.13969 D20 0.00733 0.00000 -0.00562 0.00004 -0.00558 0.00175 D21 -0.00053 0.00000 0.00040 0.00000 0.00040 -0.00013 D22 3.14100 0.00000 0.00046 -0.00001 0.00045 3.14145 D23 -3.14145 0.00000 -0.00011 0.00001 -0.00011 -3.14156 D24 0.00007 0.00000 -0.00005 0.00000 -0.00005 0.00002 D25 -0.00053 0.00000 0.00040 0.00000 0.00040 -0.00013 D26 3.14100 0.00000 0.00046 -0.00001 0.00045 3.14145 D27 -3.14145 0.00000 -0.00011 0.00001 -0.00011 -3.14156 D28 0.00007 0.00000 -0.00005 0.00000 -0.00005 0.00002 D29 -0.00302 0.00000 0.00232 -0.00002 0.00230 -0.00072 D30 3.13864 0.00000 0.00227 -0.00002 0.00225 3.14089 D31 3.13864 0.00000 0.00227 -0.00002 0.00225 3.14089 D32 -0.00288 0.00000 0.00221 -0.00001 0.00220 -0.00069 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.019394 0.001800 NO RMS Displacement 0.005584 0.001200 NO Predicted change in Energy=-5.439746D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0795 -DE/DX = 0.0 ! ! R3 R(1,15) 1.08 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3436 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4734 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0795 -DE/DX = 0.0 ! ! R9 R(4,16) 1.08 -DE/DX = 0.0 ! ! R10 R(5,7) 1.09 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3468 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3468 -DE/DX = 0.0 ! ! R13 R(8,12) 1.09 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4582 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3821 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.6824 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.9355 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.746 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.0985 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.1555 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.746 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.1555 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.0985 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.3821 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.6824 -DE/DX = 0.0 ! ! A12 A(9,4,16) 112.9355 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.339 -DE/DX = 0.0 ! ! A14 A(2,7,11) 122.1655 -DE/DX = 0.0 ! ! A15 A(5,7,11) 121.4954 -DE/DX = 0.0 ! ! A16 A(3,8,10) 122.1655 -DE/DX = 0.0 ! ! A17 A(3,8,12) 116.339 -DE/DX = 0.0 ! ! A18 A(10,8,12) 121.4954 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.6777 -DE/DX = 0.0 ! ! A20 A(8,10,13) 122.0069 -DE/DX = 0.0 ! ! A21 A(11,10,13) 117.3153 -DE/DX = 0.0 ! ! A22 A(7,11,10) 120.6777 -DE/DX = 0.0 ! ! A23 A(7,11,14) 122.0069 -DE/DX = 0.0 ! ! A24 A(10,11,14) 117.3153 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9963 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.0542 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -0.0196 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 179.9299 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.6748 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.3743 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.3743 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.5766 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 0.4199 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -179.5437 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.6278 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.4085 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 179.9963 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -0.0195 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0542 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) 179.93 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) 0.4086 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) -179.6278 -DE/DX = 0.0 ! ! D19 D(4,3,8,10) -179.5437 -DE/DX = 0.0 ! ! D20 D(4,3,8,12) 0.4199 -DE/DX = 0.0 ! ! D21 D(2,7,11,10) -0.0302 -DE/DX = 0.0 ! ! D22 D(2,7,11,14) 179.9658 -DE/DX = 0.0 ! ! D23 D(5,7,11,10) -179.992 -DE/DX = 0.0 ! ! D24 D(5,7,11,14) 0.004 -DE/DX = 0.0 ! ! D25 D(3,8,10,11) -0.0302 -DE/DX = 0.0 ! ! D26 D(3,8,10,13) 179.9658 -DE/DX = 0.0 ! ! D27 D(12,8,10,11) -179.992 -DE/DX = 0.0 ! ! D28 D(12,8,10,13) 0.004 -DE/DX = 0.0 ! ! D29 D(8,10,11,7) -0.1728 -DE/DX = 0.0 ! ! D30 D(8,10,11,14) 179.831 -DE/DX = 0.0 ! ! D31 D(13,10,11,7) 179.831 -DE/DX = 0.0 ! ! D32 D(13,10,11,14) -0.1652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726467 1.463236 0.145903 2 6 0 0.596412 0.740376 0.070441 3 6 0 0.596395 -0.740388 -0.070452 4 6 0 1.726433 -1.463274 -0.145919 5 1 0 -0.698997 2.496068 0.224572 6 1 0 1.738463 2.537815 0.248160 7 6 0 -0.714564 1.410470 0.127575 8 6 0 -0.714597 -1.410453 -0.127579 9 1 0 1.738405 -2.537852 -0.248176 10 6 0 -1.872861 -0.726189 -0.064783 11 6 0 -1.872845 0.726232 0.064784 12 1 0 -0.699054 -2.496051 -0.224576 13 1 0 -2.840160 -1.223911 -0.107782 14 1 0 -2.840132 1.223976 0.107788 15 1 0 2.716290 1.032717 0.111102 16 1 0 2.716266 -1.032776 -0.111122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.485927 1.487452 0.000000 4 C 2.941024 2.485927 1.343594 0.000000 5 H 2.637386 2.187303 3.498532 4.657935 0.000000 6 H 1.079499 2.136972 3.486036 4.020466 2.437932 7 C 2.441670 1.473414 2.526662 3.780433 1.090034 8 C 3.780433 2.526662 1.473414 2.441670 3.922391 9 H 4.020466 3.486036 2.136972 1.079499 5.612911 10 C 4.218191 2.875137 2.469304 3.674888 3.441601 11 C 3.674888 2.469304 2.875137 4.218191 2.129735 12 H 4.657935 3.498532 2.187303 2.637386 5.012283 13 H 5.304639 3.962350 3.470605 4.573021 4.305029 14 H 4.573021 3.470605 3.962350 5.304639 2.493254 15 H 1.079958 2.140327 2.769624 2.697377 3.717318 16 H 2.697377 2.769624 2.140327 1.079958 4.922342 6 7 8 9 10 6 H 0.000000 7 C 2.702368 0.000000 8 C 4.663421 2.832438 0.000000 9 H 5.099877 4.663421 2.702368 0.000000 10 C 4.877839 2.438024 1.346751 4.044379 0.000000 11 C 4.044379 1.346751 2.438024 4.877839 1.458188 12 H 5.612911 3.922391 1.090034 2.437932 2.129735 13 H 5.936418 3.393156 2.133825 4.765439 1.088688 14 H 4.765439 2.133825 3.393156 5.936418 2.183697 15 H 1.800069 3.451627 4.218652 3.719449 4.917824 16 H 3.719449 4.218652 3.451627 1.800069 4.599591 11 12 13 14 15 11 C 0.000000 12 H 3.441601 0.000000 13 H 2.183697 2.493254 0.000000 14 H 1.088688 4.305029 2.457361 0.000000 15 H 4.599591 4.922342 6.001201 5.559713 0.000000 16 H 4.917824 3.717318 5.559713 6.001201 2.077413 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 1.750448 -1.470492 -0.007554 2 6 0 0.620402 -0.743726 -0.000455 3 6 0 0.620402 0.743726 0.000455 4 6 0 1.750448 1.470492 0.007554 5 1 0 -0.675027 -2.506116 0.011330 6 1 0 1.762432 -2.549925 -0.008227 7 6 0 -0.690583 -1.416208 0.005730 8 6 0 -0.690583 1.416208 -0.005730 9 1 0 1.762432 2.549925 0.008227 10 6 0 -1.848855 0.729084 -0.003849 11 6 0 -1.848855 -0.729084 0.003849 12 1 0 -0.675027 2.506116 -0.011331 13 1 0 -2.816148 1.228655 -0.007881 14 1 0 -2.816148 -1.228655 0.007881 15 1 0 2.740276 -1.038620 -0.013426 16 1 0 2.740276 1.038620 0.013425 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179399 2.3558092 1.3601242 ********************************************************************** 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 -- -1.08633 -1.00941 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 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 -- -1.08633 -1.00941 -0.98690 -0.89955 -0.83293 1 1 C 1S 0.18953 -0.33456 0.30696 0.34884 0.29556 2 1PX -0.08808 0.06596 -0.11074 -0.03693 0.10975 3 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00963 4 1PZ 0.00052 -0.00060 0.00061 0.00009 -0.00046 5 2 C 1S 0.39200 -0.30081 0.30431 0.14477 -0.16612 6 1PX -0.05118 -0.18269 -0.00277 0.16519 0.24532 7 1PY 0.04423 -0.01645 -0.20405 -0.09606 -0.06976 8 1PZ 0.00006 0.00058 -0.00021 -0.00133 -0.00106 9 3 C 1S 0.39200 -0.30081 -0.30431 -0.14477 -0.16612 10 1PX -0.05118 -0.18269 0.00277 -0.16519 0.24532 11 1PY -0.04423 0.01645 -0.20405 -0.09606 0.06976 12 1PZ -0.00006 -0.00058 -0.00021 -0.00133 0.00106 13 4 C 1S 0.18953 -0.33456 -0.30696 -0.34884 0.29556 14 1PX -0.08808 0.06596 0.11074 0.03693 0.10975 15 1PY -0.06204 0.08584 0.00853 0.00932 0.00963 16 1PZ -0.00052 0.00060 0.00061 0.00009 0.00046 17 5 H 1S 0.10973 0.03187 0.17483 -0.11644 -0.08729 18 6 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 19 7 C 1S 0.35014 0.13723 0.37811 -0.28293 -0.21153 20 1PX 0.00345 -0.17979 0.03911 0.19295 -0.15747 21 1PY 0.11790 0.05533 0.00093 -0.01403 -0.01200 22 1PZ -0.00064 0.00005 -0.00038 -0.00049 0.00011 23 8 C 1S 0.35014 0.13723 -0.37811 0.28293 -0.21153 24 1PX 0.00345 -0.17979 -0.03911 -0.19295 -0.15747 25 1PY -0.11790 -0.05533 0.00093 -0.01403 0.01200 26 1PZ 0.00064 -0.00005 -0.00038 -0.00049 -0.00011 27 9 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 28 10 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 29 1PX 0.11561 0.02840 -0.08439 0.07219 -0.19075 30 1PY -0.04673 -0.06062 -0.11961 0.18980 -0.12393 31 1PZ 0.00037 0.00034 0.00036 -0.00094 0.00052 32 11 C 1S 0.33428 0.36962 0.17345 -0.28918 0.28444 33 1PX 0.11561 0.02840 0.08439 -0.07219 -0.19075 34 1PY 0.04673 0.06062 -0.11961 0.18980 0.12393 35 1PZ -0.00037 -0.00034 0.00036 -0.00094 -0.00052 36 12 H 1S 0.10973 0.03187 -0.17483 0.11644 -0.08729 37 13 H 1S 0.09871 0.14314 -0.06984 0.14222 0.19345 38 14 H 1S 0.09871 0.14314 0.06984 -0.14222 0.19345 39 15 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 40 16 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 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 -0.17155 -0.25638 0.08906 -0.03319 0.03289 2 1PX -0.05833 -0.21607 0.26021 0.18568 0.26359 3 1PY 0.17951 0.06771 -0.09441 0.29040 -0.24924 4 1PZ 0.00042 0.00170 -0.00191 -0.00050 -0.00106 5 2 C 1S 0.22572 0.19670 -0.09983 -0.02534 -0.21254 6 1PX 0.03483 -0.16371 -0.13657 0.17010 -0.14839 7 1PY 0.30888 -0.11170 0.08512 0.25906 0.08052 8 1PZ -0.00006 0.00166 0.00001 -0.00009 0.00239 9 3 C 1S 0.22572 -0.19670 -0.09983 -0.02534 0.21254 10 1PX 0.03483 0.16371 -0.13657 0.17010 0.14839 11 1PY -0.30888 -0.11170 -0.08512 -0.25906 0.08052 12 1PZ 0.00006 0.00166 -0.00001 0.00009 0.00239 13 4 C 1S -0.17155 0.25638 0.08906 -0.03319 -0.03289 14 1PX -0.05833 0.21607 0.26021 0.18568 -0.26359 15 1PY -0.17951 0.06771 0.09441 -0.29040 -0.24924 16 1PZ -0.00042 0.00170 0.00191 0.00050 -0.00106 17 5 H 1S -0.25025 0.07866 -0.18663 0.09021 0.24462 18 6 H 1S -0.18708 -0.16678 0.10406 -0.19946 0.19282 19 7 C 1S -0.27468 0.14275 -0.00850 0.07179 0.17402 20 1PX 0.03763 0.28509 -0.06668 -0.28398 0.02426 21 1PY 0.20850 -0.01813 0.28321 -0.09942 -0.21995 22 1PZ -0.00080 -0.00028 -0.00117 0.00162 0.00193 23 8 C 1S -0.27468 -0.14275 -0.00850 0.07179 -0.17402 24 1PX 0.03763 -0.28509 -0.06668 -0.28398 -0.02426 25 1PY -0.20850 -0.01813 -0.28321 0.09942 -0.21995 26 1PZ 0.00080 -0.00028 0.00117 -0.00162 0.00193 27 9 H 1S -0.18708 0.16678 0.10406 -0.19946 -0.19282 28 10 C 1S 0.09115 0.23902 -0.02955 -0.02954 0.18601 29 1PX -0.10723 -0.08585 0.35387 0.11232 -0.14405 30 1PY -0.20439 0.14436 -0.13957 0.30649 0.08102 31 1PZ 0.00086 -0.00095 0.00096 -0.00172 -0.00023 32 11 C 1S 0.09115 -0.23902 -0.02955 -0.02954 -0.18601 33 1PX -0.10723 0.08585 0.35387 0.11232 0.14405 34 1PY 0.20439 0.14436 0.13957 -0.30649 0.08102 35 1PZ -0.00086 -0.00095 -0.00096 0.00172 -0.00023 36 12 H 1S -0.25025 -0.07866 -0.18663 0.09021 -0.24462 37 13 H 1S 0.04314 0.19636 -0.26435 0.01024 0.20805 38 14 H 1S 0.04314 -0.19636 -0.26435 0.01024 -0.20805 39 15 H 1S -0.07727 -0.21247 0.18368 0.17963 0.11030 40 16 H 1S -0.07727 0.21247 0.18368 0.17963 -0.11030 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48948 -0.48380 1 1 C 1S 0.02313 -0.02342 0.03963 0.00105 0.02881 2 1PX 0.14705 0.33691 0.17539 0.00614 -0.13744 3 1PY -0.02947 -0.12031 0.45633 0.00757 -0.29348 4 1PZ -0.00183 -0.00220 -0.00525 0.26503 0.00009 5 2 C 1S 0.04423 0.05556 0.00970 0.00140 0.06538 6 1PX -0.17412 -0.31505 0.15113 0.00223 0.01677 7 1PY 0.01939 0.23687 0.04274 0.00029 0.17647 8 1PZ -0.00046 0.00170 -0.00767 0.41181 -0.00065 9 3 C 1S -0.04423 0.05556 -0.00970 -0.00140 0.06538 10 1PX 0.17412 -0.31505 -0.15113 -0.00223 0.01677 11 1PY 0.01939 -0.23687 0.04274 0.00029 -0.17647 12 1PZ -0.00046 -0.00170 -0.00767 0.41181 0.00065 13 4 C 1S -0.02313 -0.02342 -0.03963 -0.00105 0.02881 14 1PX -0.14705 0.33691 -0.17539 -0.00614 -0.13744 15 1PY -0.02947 0.12031 0.45633 0.00757 0.29348 16 1PZ -0.00183 0.00220 -0.00525 0.26503 -0.00009 17 5 H 1S -0.29602 0.06035 0.10471 -0.00034 -0.16439 18 6 H 1S 0.02594 0.08296 -0.30743 -0.00517 0.23307 19 7 C 1S 0.06601 0.02590 0.07047 0.00076 -0.07025 20 1PX -0.03297 0.20802 -0.10470 0.00100 -0.19900 21 1PY 0.45475 -0.05472 -0.10567 0.00260 0.16509 22 1PZ -0.00332 0.00072 -0.00405 0.36463 -0.00063 23 8 C 1S -0.06601 0.02590 -0.07047 -0.00076 -0.07025 24 1PX 0.03297 0.20802 0.10470 -0.00100 -0.19900 25 1PY 0.45475 0.05472 -0.10567 0.00260 -0.16509 26 1PZ -0.00332 -0.00072 -0.00405 0.36463 0.00063 27 9 H 1S -0.02594 0.08296 0.30743 0.00517 0.23307 28 10 C 1S -0.02979 -0.05117 0.06320 0.00003 -0.01585 29 1PX -0.30937 -0.28028 -0.13707 -0.00112 0.01295 30 1PY 0.02598 0.07378 0.01605 0.00194 0.39484 31 1PZ -0.00187 -0.00093 -0.00479 0.35644 -0.00206 32 11 C 1S 0.02979 -0.05117 -0.06320 -0.00003 -0.01585 33 1PX 0.30937 -0.28028 0.13707 0.00112 0.01295 34 1PY 0.02598 -0.07378 0.01605 0.00194 -0.39484 35 1PZ -0.00187 0.00093 -0.00479 0.35644 0.00206 36 12 H 1S 0.29602 0.06035 -0.10471 0.00034 -0.16439 37 13 H 1S 0.19272 0.18435 0.13433 0.00044 0.12224 38 14 H 1S -0.19272 0.18435 -0.13433 -0.00044 0.12224 39 15 H 1S 0.09670 0.18692 0.24676 0.00537 -0.18452 40 16 H 1S -0.09670 0.18692 -0.24676 -0.00537 -0.18452 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S -0.03692 -0.02482 -0.00041 0.00024 -0.00043 2 1PX 0.30500 -0.02256 -0.00201 0.00186 0.00320 3 1PY 0.06926 -0.20296 -0.00072 0.00077 -0.00075 4 1PZ -0.00361 0.00280 -0.34865 0.35258 0.45570 5 2 C 1S 0.06393 0.02316 0.00003 -0.00031 0.00023 6 1PX -0.29205 0.12198 -0.00273 0.00077 0.00089 7 1PY -0.01289 0.37173 0.00021 -0.00371 0.00032 8 1PZ -0.00036 0.00287 -0.36022 0.34967 0.23239 9 3 C 1S -0.06393 0.02316 -0.00003 -0.00031 0.00023 10 1PX 0.29205 0.12198 0.00273 0.00077 0.00089 11 1PY -0.01289 -0.37173 0.00021 0.00371 -0.00032 12 1PZ -0.00036 -0.00287 -0.36022 -0.34967 -0.23239 13 4 C 1S 0.03692 -0.02482 0.00041 0.00024 -0.00043 14 1PX -0.30500 -0.02256 0.00201 0.00186 0.00320 15 1PY 0.06926 0.20296 -0.00072 -0.00077 0.00075 16 1PZ -0.00361 -0.00280 -0.34865 -0.35258 -0.45570 17 5 H 1S -0.02508 0.24150 0.00015 -0.00246 -0.00034 18 6 H 1S -0.07534 0.16740 0.00054 -0.00089 0.00022 19 7 C 1S 0.02342 -0.02986 0.00047 0.00034 0.00014 20 1PX 0.34207 -0.11533 0.00133 0.00193 -0.00048 21 1PY 0.04997 -0.29123 0.00138 0.00512 -0.00145 22 1PZ -0.00360 0.00544 0.22554 0.43016 -0.36637 23 8 C 1S -0.02342 -0.02986 -0.00047 0.00034 0.00014 24 1PX -0.34207 -0.11533 -0.00133 0.00193 -0.00048 25 1PY 0.04997 0.29123 0.00138 -0.00512 0.00145 26 1PZ -0.00360 -0.00544 0.22554 -0.43016 0.36637 27 9 H 1S 0.07534 0.16740 -0.00054 -0.00089 0.00022 28 10 C 1S -0.02577 0.01980 0.00019 0.00008 0.00004 29 1PX 0.29238 0.06095 -0.00005 0.00018 -0.00025 30 1PY 0.00806 -0.28095 0.00252 0.00094 0.00192 31 1PZ -0.00276 -0.00048 0.44474 -0.26139 0.32263 32 11 C 1S 0.02577 0.01980 -0.00019 0.00008 0.00004 33 1PX -0.29238 0.06095 0.00005 0.00018 -0.00025 34 1PY 0.00806 0.28095 0.00252 -0.00094 -0.00192 35 1PZ -0.00276 0.00048 0.44474 0.26139 -0.32263 36 12 H 1S 0.02508 0.24150 -0.00015 -0.00246 -0.00034 37 13 H 1S -0.23253 -0.14931 -0.00028 0.00122 -0.00008 38 14 H 1S 0.23253 -0.14931 0.00028 0.00122 -0.00008 39 15 H 1S 0.21115 -0.11552 -0.00027 0.00048 0.00005 40 16 H 1S -0.21115 -0.11552 0.00027 0.00048 0.00005 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 1 1 C 1S -0.00029 -0.00001 -0.00011 -0.00094 0.01468 2 1PX 0.00323 0.00218 -0.00164 -0.00046 -0.01445 3 1PY -0.00039 -0.00023 0.00002 -0.00048 0.10419 4 1PZ 0.44098 0.33717 -0.31042 -0.26767 -0.00028 5 2 C 1S -0.00027 0.00007 -0.00010 0.00018 0.11683 6 1PX -0.00132 -0.00164 0.00221 0.00373 0.11673 7 1PY -0.00016 0.00104 -0.00042 -0.00015 0.49727 8 1PZ -0.24649 -0.37393 0.35491 0.44466 0.00040 9 3 C 1S 0.00027 -0.00007 -0.00010 0.00018 -0.11683 10 1PX 0.00132 0.00164 0.00221 0.00373 -0.11673 11 1PY -0.00016 0.00104 0.00042 0.00015 0.49727 12 1PZ -0.24649 -0.37393 -0.35491 -0.44466 0.00040 13 4 C 1S 0.00029 0.00001 -0.00011 -0.00094 -0.01468 14 1PX -0.00323 -0.00218 -0.00164 -0.00046 0.01445 15 1PY -0.00039 -0.00023 -0.00002 0.00048 0.10419 16 1PZ 0.44098 0.33717 0.31042 0.26767 -0.00028 17 5 H 1S 0.00011 0.00037 -0.00057 -0.00062 0.19881 18 6 H 1S -0.00008 0.00028 0.00008 0.00021 0.15361 19 7 C 1S 0.00035 0.00050 0.00042 0.00044 0.06726 20 1PX -0.00028 0.00146 0.00085 0.00099 0.08139 21 1PY -0.00166 0.00262 0.00159 -0.00160 0.18337 22 1PZ -0.36675 0.42616 0.24831 -0.34502 -0.00197 23 8 C 1S -0.00035 -0.00050 0.00042 0.00044 -0.06726 24 1PX 0.00028 -0.00146 0.00085 0.00099 -0.08139 25 1PY -0.00166 0.00262 -0.00159 0.00160 0.18337 26 1PZ -0.36675 0.42616 -0.24831 0.34502 -0.00197 27 9 H 1S 0.00008 -0.00028 0.00008 0.00021 -0.15361 28 10 C 1S 0.00011 0.00013 0.00024 0.00047 -0.08021 29 1PX -0.00033 0.00061 -0.00039 0.00122 0.02048 30 1PY 0.00190 -0.00103 0.00263 -0.00141 0.29188 31 1PZ 0.33204 -0.25467 0.46476 -0.33402 -0.00116 32 11 C 1S -0.00011 -0.00013 0.00024 0.00047 0.08021 33 1PX 0.00033 -0.00061 -0.00039 0.00122 -0.02048 34 1PY 0.00190 -0.00103 -0.00263 0.00141 0.29188 35 1PZ 0.33204 -0.25467 -0.46476 0.33402 -0.00116 36 12 H 1S -0.00011 -0.00037 -0.00057 -0.00062 -0.19881 37 13 H 1S 0.00002 -0.00038 -0.00015 0.00041 -0.07614 38 14 H 1S -0.00002 0.00038 -0.00015 0.00041 0.07614 39 15 H 1S 0.00007 -0.00033 -0.00009 -0.00012 -0.09179 40 16 H 1S -0.00007 0.00033 -0.00009 -0.00012 0.09179 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 1 1 C 1S -0.05397 -0.06419 -0.03831 -0.12452 0.16854 2 1PX 0.15190 0.03533 -0.01822 0.07722 -0.26128 3 1PY -0.01332 0.01908 -0.05302 -0.17328 0.14090 4 1PZ 0.00000 0.00003 0.00036 -0.00019 0.00173 5 2 C 1S -0.15666 0.38186 0.19689 0.19125 -0.22529 6 1PX 0.40169 -0.17094 -0.25987 0.01505 -0.23260 7 1PY 0.11702 0.27455 -0.14154 -0.12323 0.07171 8 1PZ -0.00409 0.00064 0.00078 -0.00112 0.00125 9 3 C 1S -0.15666 -0.38186 -0.19689 0.19125 0.22529 10 1PX 0.40169 0.17094 0.25987 0.01505 0.23260 11 1PY -0.11702 0.27455 -0.14154 0.12323 0.07171 12 1PZ 0.00409 0.00064 0.00078 0.00112 0.00125 13 4 C 1S -0.05397 0.06419 0.03831 -0.12452 -0.16854 14 1PX 0.15190 -0.03533 0.01822 0.07722 0.26128 15 1PY 0.01332 0.01908 -0.05302 0.17328 0.14090 16 1PZ 0.00000 0.00003 0.00036 0.00019 0.00173 17 5 H 1S 0.00561 -0.03586 0.13242 -0.06890 -0.06645 18 6 H 1S 0.05629 0.11025 -0.04014 -0.09037 0.00850 19 7 C 1S 0.17193 -0.11848 -0.15499 -0.27684 0.20989 20 1PX 0.39284 -0.16417 -0.36035 0.15759 -0.21167 21 1PY 0.15109 -0.12358 -0.02857 -0.28533 0.10621 22 1PZ -0.00058 0.00069 0.00104 0.00179 -0.00035 23 8 C 1S 0.17193 0.11848 0.15499 -0.27684 -0.20989 24 1PX 0.39284 0.16417 0.36035 0.15759 0.21167 25 1PY -0.15109 -0.12358 -0.02857 0.28533 0.10621 26 1PZ 0.00058 0.00069 0.00104 -0.00179 -0.00035 27 9 H 1S 0.05629 -0.11025 0.04014 -0.09037 -0.00850 28 10 C 1S -0.00991 0.18148 -0.15367 0.17693 0.34074 29 1PX 0.12789 0.03523 0.12018 0.35714 0.15425 30 1PY 0.01622 -0.36605 0.37411 0.11152 0.03256 31 1PZ 0.00078 0.00205 -0.00195 0.00038 0.00002 32 11 C 1S -0.00991 -0.18148 0.15367 0.17693 -0.34074 33 1PX 0.12789 -0.03523 -0.12018 0.35714 -0.15425 34 1PY -0.01622 -0.36605 0.37411 -0.11152 0.03256 35 1PZ -0.00078 0.00205 -0.00195 -0.00038 0.00002 36 12 H 1S 0.00561 0.03586 -0.13242 -0.06890 0.06645 37 13 H 1S 0.16746 0.07648 0.07826 0.12999 -0.15806 38 14 H 1S 0.16746 -0.07648 -0.07826 0.12999 0.15806 39 15 H 1S -0.13984 0.01123 0.10520 0.11193 0.05391 40 16 H 1S -0.13984 -0.01123 -0.10520 0.11193 -0.05391 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 0.10843 0.09439 -0.08029 -0.02371 0.01530 2 1PX -0.26001 -0.27727 0.04069 -0.30877 -0.18290 3 1PY 0.15052 0.15907 -0.31126 -0.23112 -0.19499 4 1PZ 0.00125 0.00198 -0.00050 0.00176 0.00108 5 2 C 1S -0.19101 -0.19741 0.12512 -0.12200 -0.00951 6 1PX -0.19715 -0.23359 0.15776 0.05909 -0.04707 7 1PY 0.12609 0.12598 -0.10033 0.13760 0.04840 8 1PZ 0.00210 0.00092 -0.00078 -0.00041 0.00019 9 3 C 1S -0.19101 0.19741 0.12512 -0.12200 0.00951 10 1PX -0.19715 0.23359 0.15776 0.05909 0.04707 11 1PY -0.12609 0.12598 0.10033 -0.13760 0.04840 12 1PZ -0.00210 0.00092 0.00078 0.00041 0.00019 13 4 C 1S 0.10843 -0.09439 -0.08029 -0.02371 -0.01530 14 1PX -0.26001 0.27727 0.04069 -0.30877 0.18290 15 1PY -0.15052 0.15907 0.31126 0.23112 -0.19499 16 1PZ -0.00125 0.00198 0.00050 -0.00176 0.00108 17 5 H 1S 0.24060 0.02315 0.35739 -0.26334 0.31066 18 6 H 1S 0.05271 0.06952 -0.24818 -0.19828 -0.21131 19 7 C 1S -0.18048 -0.12861 -0.09898 0.24162 -0.24896 20 1PX 0.04120 0.18371 -0.09764 0.03295 0.07290 21 1PY 0.10583 -0.07669 0.31519 -0.10424 0.15763 22 1PZ -0.00103 0.00002 -0.00129 0.00043 -0.00095 23 8 C 1S -0.18048 0.12861 -0.09898 0.24162 0.24896 24 1PX 0.04120 -0.18371 -0.09764 0.03295 -0.07290 25 1PY -0.10583 -0.07669 -0.31519 0.10424 0.15763 26 1PZ 0.00103 0.00002 0.00129 -0.00043 -0.00095 27 9 H 1S 0.05271 -0.06952 -0.24818 -0.19828 0.21131 28 10 C 1S -0.12849 -0.30603 -0.08774 -0.07229 0.08818 29 1PX 0.24494 0.04467 -0.07045 -0.02756 -0.25972 30 1PY -0.06881 -0.11275 -0.03340 -0.06908 -0.10068 31 1PZ 0.00069 0.00068 0.00015 0.00028 0.00026 32 11 C 1S -0.12849 0.30603 -0.08774 -0.07229 -0.08818 33 1PX 0.24494 -0.04467 -0.07045 -0.02756 0.25972 34 1PY 0.06881 -0.11275 0.03340 0.06908 -0.10068 35 1PZ -0.00069 0.00068 -0.00015 -0.00028 0.00026 36 12 H 1S 0.24060 -0.02315 0.35739 -0.26334 -0.31066 37 13 H 1S 0.33587 0.30949 0.01569 0.05906 -0.21655 38 14 H 1S 0.33587 -0.30949 0.01569 0.05906 0.21655 39 15 H 1S 0.08089 0.11752 0.14960 0.34659 0.24101 40 16 H 1S 0.08089 -0.11752 0.14960 0.34659 -0.24101 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 0.20602 0.06922 -0.08290 0.38040 -0.39848 2 1PX 0.20731 0.08771 0.11244 -0.02672 -0.15497 3 1PY -0.08685 -0.09534 0.33596 -0.10353 -0.00294 4 1PZ -0.00131 -0.00075 -0.00051 0.00004 0.00098 5 2 C 1S 0.09616 -0.03258 -0.08516 -0.14632 0.00817 6 1PX -0.03173 0.10862 -0.09604 -0.10369 0.20770 7 1PY -0.05701 -0.05357 -0.23318 0.14374 -0.06726 8 1PZ 0.00036 -0.00028 0.00037 0.00092 -0.00085 9 3 C 1S 0.09616 0.03258 0.08516 -0.14632 -0.00817 10 1PX -0.03173 -0.10862 0.09604 -0.10369 -0.20770 11 1PY 0.05701 -0.05357 -0.23318 -0.14374 -0.06726 12 1PZ -0.00036 -0.00028 0.00037 -0.00092 -0.00085 13 4 C 1S 0.20602 -0.06922 0.08290 0.38040 0.39848 14 1PX 0.20731 -0.08771 -0.11244 -0.02672 0.15497 15 1PY 0.08685 -0.09534 0.33596 0.10353 -0.00294 16 1PZ 0.00131 -0.00075 -0.00051 -0.00004 0.00098 17 5 H 1S -0.14638 0.27272 0.23715 0.05976 -0.01441 18 6 H 1S -0.21346 -0.13900 0.34772 -0.35649 0.25176 19 7 C 1S 0.11373 0.02152 -0.19939 -0.08225 0.10520 20 1PX -0.19611 -0.05009 -0.02003 0.17390 -0.01005 21 1PY -0.09219 0.33534 0.13872 -0.00876 0.08482 22 1PZ 0.00074 -0.00162 -0.00054 -0.00054 -0.00029 23 8 C 1S 0.11373 -0.02152 0.19939 -0.08225 -0.10520 24 1PX -0.19611 0.05009 0.02003 0.17390 0.01005 25 1PY 0.09219 0.33534 0.13872 0.00876 0.08482 26 1PZ -0.00074 -0.00162 -0.00054 0.00054 -0.00029 27 9 H 1S -0.21346 0.13900 -0.34772 -0.35649 -0.25176 28 10 C 1S -0.24830 0.05360 0.06214 0.18690 0.04203 29 1PX 0.08766 0.35070 -0.11604 -0.01891 0.11731 30 1PY -0.19802 -0.18096 -0.07328 0.14411 -0.00905 31 1PZ 0.00116 0.00134 0.00023 -0.00090 0.00014 32 11 C 1S -0.24830 -0.05360 -0.06214 0.18690 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0.84179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366009 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849264 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169429 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169429 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843597 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138147 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.853872 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.366009 2 C 0.062112 3 C 0.062112 4 C -0.366009 5 H 0.150736 6 H 0.156403 7 C -0.169429 8 C -0.169429 9 H 0.156403 10 C -0.138147 11 C -0.138147 12 H 0.150736 13 H 0.146128 14 H 0.146128 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051401 2 C 0.062112 3 C 0.062112 4 C -0.051401 7 C -0.018692 8 C -0.018692 10 C 0.007981 11 C 0.007981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671117360D+02 E-N=-3.231312548206D+02 KE=-2.480823327733D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081330 2 O -1.009414 -1.000125 3 O -0.986899 -0.982691 4 O -0.899553 -0.888584 5 O -0.832933 -0.832209 6 O -0.764127 -0.752324 7 O -0.716570 -0.712476 8 O -0.625622 -0.604289 9 O -0.602195 -0.556579 10 O -0.589332 -0.589828 11 O -0.524621 -0.505932 12 O -0.520457 -0.476454 13 O -0.503344 -0.506247 14 O -0.489483 -0.472690 15 O -0.483804 -0.468013 16 O -0.445084 -0.422618 17 O -0.423344 -0.419225 18 O -0.396352 -0.399898 19 O -0.394912 -0.395009 20 O -0.315702 -0.337597 21 V -0.025021 -0.291015 22 V 0.041999 -0.252206 23 V 0.042292 -0.247879 24 V 0.098300 -0.215647 25 V 0.143747 -0.196677 26 V 0.146438 -0.192305 27 V 0.157607 -0.207695 28 V 0.171052 -0.177257 29 V 0.192486 -0.180379 30 V 0.200484 -0.188857 31 V 0.201359 -0.206631 32 V 0.214877 -0.188860 33 V 0.217908 -0.200722 34 V 0.220574 -0.217472 35 V 0.222264 -0.214187 36 V 0.225201 -0.215825 37 V 0.227154 -0.182119 38 V 0.230282 -0.198172 39 V 0.231217 -0.221347 40 V 0.242842 -0.220053 Total kinetic energy from orbitals=-2.480823327733D+01 1|1| IMPERIAL COLLEGE-BILLYXPS|FOpt|RPM6|ZDO|C8H8|WFBFM|17-Dec-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,1.7264667476,1.4632362078,0.145903007 3|C,0.5964122658,0.7403761646,0.0704408136|C,0.5963953363,-0.740388274 ,-0.0704517891|C,1.7264332563,-1.4632736734,-0.1459191379|H,-0.6989967 004,2.496067595,0.2245721345|H,1.7384632658,2.5378145095,0.2481603836| C,-0.7145644974,1.4104697908,0.1275749928|C,-0.7145967171,-1.410452562 ,-0.1275792646|H,1.7384052044,-2.5378523326,-0.2481756424|C,-1.8728613 94,-0.7261885804,-0.0647827762|C,-1.8728448099,0.726231781,0.064783898 6|H,-0.6990537114,-2.4960507506,-0.224576066|H,-2.8401596004,-1.223911 0231,-0.107781905|H,-2.8401316556,1.2239758869,0.10778782|H,2.71629000 92,1.0327165548,0.1111018994|H,2.7162663409,-1.0327762744,-0.111122118 7||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=9.739e-009|RMS F=1.915e-006|Dipole=-0.097115,0.000001,0.0000009|PG=C01 [X(C8H8)]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 18:00:47 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7264667476,1.4632362078,0.1459030073 C,0,0.5964122658,0.7403761646,0.0704408136 C,0,0.5963953363,-0.740388274,-0.0704517891 C,0,1.7264332563,-1.4632736734,-0.1459191379 H,0,-0.6989967004,2.496067595,0.2245721345 H,0,1.7384632658,2.5378145095,0.2481603836 C,0,-0.7145644974,1.4104697908,0.1275749928 C,0,-0.7145967171,-1.410452562,-0.1275792646 H,0,1.7384052044,-2.5378523326,-0.2481756424 C,0,-1.872861394,-0.7261885804,-0.0647827762 C,0,-1.8728448099,0.726231781,0.0647838986 H,0,-0.6990537114,-2.4960507506,-0.224576066 H,0,-2.8401596004,-1.2239110231,-0.107781905 H,0,-2.8401316556,1.2239758869,0.10778782 H,0,2.7162900092,1.0327165548,0.1111018994 H,0,2.7162663409,-1.0327762744,-0.1111221187 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0795 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.08 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4734 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3436 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4734 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0795 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.08 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.09 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3468 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3468 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.09 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4582 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.3821 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.6824 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 112.9355 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.746 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.0985 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.1555 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.746 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 117.1555 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.0985 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.3821 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.6824 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 112.9355 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 116.339 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 122.1655 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 121.4954 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 122.1655 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 116.339 calculate D2E/DX2 analytically ! ! A18 A(10,8,12) 121.4954 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 120.6777 calculate D2E/DX2 analytically ! ! A20 A(8,10,13) 122.0069 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 117.3153 calculate D2E/DX2 analytically ! ! A22 A(7,11,10) 120.6777 calculate D2E/DX2 analytically ! ! A23 A(7,11,14) 122.0069 calculate D2E/DX2 analytically ! ! A24 A(10,11,14) 117.3153 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.9963 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -0.0542 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -0.0196 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 179.9299 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.6748 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 179.3743 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 179.3743 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -0.5766 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 0.4199 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -179.5437 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.6278 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.4085 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) 179.9963 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -0.0195 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) -0.0542 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) 179.93 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) 0.4086 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,12) -179.6278 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,10) -179.5437 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,12) 0.4199 calculate D2E/DX2 analytically ! ! D21 D(2,7,11,10) -0.0302 calculate D2E/DX2 analytically ! ! D22 D(2,7,11,14) 179.9658 calculate D2E/DX2 analytically ! ! D23 D(5,7,11,10) -179.992 calculate D2E/DX2 analytically ! ! D24 D(5,7,11,14) 0.004 calculate D2E/DX2 analytically ! ! D25 D(3,8,10,11) -0.0302 calculate D2E/DX2 analytically ! ! D26 D(3,8,10,13) 179.9658 calculate D2E/DX2 analytically ! ! D27 D(12,8,10,11) -179.992 calculate D2E/DX2 analytically ! ! D28 D(12,8,10,13) 0.004 calculate D2E/DX2 analytically ! ! D29 D(8,10,11,7) -0.1728 calculate D2E/DX2 analytically ! ! D30 D(8,10,11,14) 179.831 calculate D2E/DX2 analytically ! ! D31 D(13,10,11,7) 179.831 calculate D2E/DX2 analytically ! ! D32 D(13,10,11,14) -0.1652 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 1.726467 1.463236 0.145903 2 6 0 0.596412 0.740376 0.070441 3 6 0 0.596395 -0.740388 -0.070452 4 6 0 1.726433 -1.463274 -0.145919 5 1 0 -0.698997 2.496068 0.224572 6 1 0 1.738463 2.537815 0.248160 7 6 0 -0.714564 1.410470 0.127575 8 6 0 -0.714597 -1.410453 -0.127579 9 1 0 1.738405 -2.537852 -0.248176 10 6 0 -1.872861 -0.726189 -0.064783 11 6 0 -1.872845 0.726232 0.064784 12 1 0 -0.699054 -2.496051 -0.224576 13 1 0 -2.840160 -1.223911 -0.107782 14 1 0 -2.840132 1.223976 0.107788 15 1 0 2.716290 1.032717 0.111102 16 1 0 2.716266 -1.032776 -0.111122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.485927 1.487452 0.000000 4 C 2.941024 2.485927 1.343594 0.000000 5 H 2.637386 2.187303 3.498532 4.657935 0.000000 6 H 1.079499 2.136972 3.486036 4.020466 2.437932 7 C 2.441670 1.473414 2.526662 3.780433 1.090034 8 C 3.780433 2.526662 1.473414 2.441670 3.922391 9 H 4.020466 3.486036 2.136972 1.079499 5.612911 10 C 4.218191 2.875137 2.469304 3.674888 3.441601 11 C 3.674888 2.469304 2.875137 4.218191 2.129735 12 H 4.657935 3.498532 2.187303 2.637386 5.012283 13 H 5.304639 3.962350 3.470605 4.573021 4.305029 14 H 4.573021 3.470605 3.962350 5.304639 2.493254 15 H 1.079958 2.140327 2.769624 2.697377 3.717318 16 H 2.697377 2.769624 2.140327 1.079958 4.922342 6 7 8 9 10 6 H 0.000000 7 C 2.702368 0.000000 8 C 4.663421 2.832438 0.000000 9 H 5.099877 4.663421 2.702368 0.000000 10 C 4.877839 2.438024 1.346751 4.044379 0.000000 11 C 4.044379 1.346751 2.438024 4.877839 1.458188 12 H 5.612911 3.922391 1.090034 2.437932 2.129735 13 H 5.936418 3.393156 2.133825 4.765439 1.088688 14 H 4.765439 2.133825 3.393156 5.936418 2.183697 15 H 1.800069 3.451627 4.218652 3.719449 4.917824 16 H 3.719449 4.218652 3.451627 1.800069 4.599591 11 12 13 14 15 11 C 0.000000 12 H 3.441601 0.000000 13 H 2.183697 2.493254 0.000000 14 H 1.088688 4.305029 2.457361 0.000000 15 H 4.599591 4.922342 6.001201 5.559713 0.000000 16 H 4.917824 3.717318 5.559713 6.001201 2.077413 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 1.750448 -1.470492 -0.007554 2 6 0 0.620402 -0.743726 -0.000455 3 6 0 0.620402 0.743726 0.000455 4 6 0 1.750448 1.470492 0.007554 5 1 0 -0.675027 -2.506116 0.011330 6 1 0 1.762432 -2.549925 -0.008227 7 6 0 -0.690583 -1.416208 0.005730 8 6 0 -0.690583 1.416208 -0.005730 9 1 0 1.762432 2.549925 0.008227 10 6 0 -1.848855 0.729084 -0.003849 11 6 0 -1.848855 -0.729084 0.003849 12 1 0 -0.675027 2.506116 -0.011331 13 1 0 -2.816148 1.228655 -0.007881 14 1 0 -2.816148 -1.228655 0.007881 15 1 0 2.740276 -1.038620 -0.013426 16 1 0 2.740276 1.038620 0.013425 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179399 2.3558092 1.3601242 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.307866908183 -2.778827989045 -0.014275365254 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 1.172389075993 -1.405438391833 -0.000859698498 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 1.172389088151 1.405438376409 0.000860328949 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 3.307866930692 2.778827969145 0.014275531398 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.275616987819 -4.735872569170 0.021411418399 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 H6 Shell 6 S 6 bf 18 - 18 3.330513816921 -4.818660158000 -0.015547684309 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 C7 Shell 7 SP 6 bf 19 - 22 -1.305012425869 -2.676244411827 0.010827697989 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 C8 Shell 8 SP 6 bf 23 - 26 -1.305012402706 2.676244419771 -0.010827903414 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.330513859046 4.818660139943 0.015546086858 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.493830210021 1.377768859597 -0.007273483052 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 C11 Shell 11 SP 6 bf 32 - 35 -3.493830223183 -1.377768833263 0.007273542752 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 36 - 36 -1.275616943696 4.735872570416 -0.021412410045 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 37 - 37 -5.321748170979 2.321821437346 -0.014892629683 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 H14 Shell 14 S 6 bf 38 - 38 -5.321748191590 -2.321821397341 0.014892364793 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 H15 Shell 15 S 6 bf 39 - 39 5.178371069652 -1.962706716964 -0.025370975923 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 5.178371101025 1.962706700045 0.025369924682 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 186.6671117360 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: "C:\Users\WFBFM\Documents\Y3_Labs\Computational\Transition States\Exercise 3\Reactants\xylylene_opt2_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=898175. 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) = 0.872904859327E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-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 -- -1.08633 -1.00941 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 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 -- -1.08633 -1.00941 -0.98690 -0.89955 -0.83293 1 1 C 1S 0.18953 -0.33456 0.30696 0.34884 0.29556 2 1PX -0.08808 0.06596 -0.11074 -0.03693 0.10975 3 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00963 4 1PZ 0.00052 -0.00060 0.00061 0.00009 -0.00046 5 2 C 1S 0.39200 -0.30081 0.30431 0.14477 -0.16612 6 1PX -0.05118 -0.18269 -0.00277 0.16519 0.24532 7 1PY 0.04423 -0.01645 -0.20405 -0.09606 -0.06976 8 1PZ 0.00006 0.00058 -0.00021 -0.00133 -0.00106 9 3 C 1S 0.39200 -0.30081 -0.30431 -0.14477 -0.16612 10 1PX -0.05118 -0.18269 0.00277 -0.16519 0.24532 11 1PY -0.04423 0.01645 -0.20405 -0.09606 0.06976 12 1PZ -0.00006 -0.00058 -0.00021 -0.00133 0.00106 13 4 C 1S 0.18953 -0.33456 -0.30696 -0.34884 0.29556 14 1PX -0.08808 0.06596 0.11074 0.03693 0.10975 15 1PY -0.06204 0.08584 0.00853 0.00932 0.00963 16 1PZ -0.00052 0.00060 0.00061 0.00009 0.00046 17 5 H 1S 0.10973 0.03187 0.17483 -0.11644 -0.08729 18 6 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 19 7 C 1S 0.35014 0.13723 0.37811 -0.28293 -0.21153 20 1PX 0.00345 -0.17979 0.03911 0.19295 -0.15747 21 1PY 0.11790 0.05533 0.00093 -0.01403 -0.01200 22 1PZ -0.00064 0.00005 -0.00038 -0.00049 0.00011 23 8 C 1S 0.35014 0.13723 -0.37811 0.28293 -0.21153 24 1PX 0.00345 -0.17979 -0.03911 -0.19295 -0.15747 25 1PY -0.11790 -0.05533 0.00093 -0.01403 0.01200 26 1PZ 0.00064 -0.00005 -0.00038 -0.00049 -0.00011 27 9 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 28 10 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 29 1PX 0.11561 0.02840 -0.08439 0.07219 -0.19075 30 1PY -0.04673 -0.06062 -0.11961 0.18980 -0.12393 31 1PZ 0.00037 0.00034 0.00036 -0.00094 0.00052 32 11 C 1S 0.33428 0.36962 0.17345 -0.28918 0.28444 33 1PX 0.11561 0.02840 0.08439 -0.07219 -0.19075 34 1PY 0.04673 0.06062 -0.11961 0.18980 0.12393 35 1PZ -0.00037 -0.00034 0.00036 -0.00094 -0.00052 36 12 H 1S 0.10973 0.03187 -0.17483 0.11644 -0.08729 37 13 H 1S 0.09871 0.14314 -0.06984 0.14222 0.19345 38 14 H 1S 0.09871 0.14314 0.06984 -0.14222 0.19345 39 15 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 40 16 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 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 -0.17155 -0.25638 0.08906 -0.03319 0.03289 2 1PX -0.05833 -0.21607 0.26021 0.18568 0.26359 3 1PY 0.17951 0.06771 -0.09441 0.29040 -0.24924 4 1PZ 0.00042 0.00170 -0.00191 -0.00050 -0.00106 5 2 C 1S 0.22572 0.19670 -0.09983 -0.02534 -0.21254 6 1PX 0.03483 -0.16371 -0.13657 0.17010 -0.14839 7 1PY 0.30888 -0.11170 0.08512 0.25906 0.08052 8 1PZ -0.00006 0.00166 0.00001 -0.00009 0.00239 9 3 C 1S 0.22572 -0.19670 -0.09983 -0.02534 0.21254 10 1PX 0.03483 0.16371 -0.13657 0.17010 0.14839 11 1PY -0.30888 -0.11170 -0.08512 -0.25906 0.08052 12 1PZ 0.00006 0.00166 -0.00001 0.00009 0.00239 13 4 C 1S -0.17155 0.25638 0.08906 -0.03319 -0.03289 14 1PX -0.05833 0.21607 0.26021 0.18568 -0.26359 15 1PY -0.17951 0.06771 0.09441 -0.29040 -0.24924 16 1PZ -0.00042 0.00170 0.00191 0.00050 -0.00106 17 5 H 1S -0.25025 0.07866 -0.18663 0.09021 0.24462 18 6 H 1S -0.18708 -0.16678 0.10406 -0.19946 0.19282 19 7 C 1S -0.27468 0.14275 -0.00850 0.07179 0.17402 20 1PX 0.03763 0.28509 -0.06668 -0.28398 0.02426 21 1PY 0.20850 -0.01813 0.28321 -0.09942 -0.21995 22 1PZ -0.00080 -0.00028 -0.00117 0.00162 0.00193 23 8 C 1S -0.27468 -0.14275 -0.00850 0.07179 -0.17402 24 1PX 0.03763 -0.28509 -0.06668 -0.28398 -0.02426 25 1PY -0.20850 -0.01813 -0.28321 0.09942 -0.21995 26 1PZ 0.00080 -0.00028 0.00117 -0.00162 0.00193 27 9 H 1S -0.18708 0.16678 0.10406 -0.19946 -0.19282 28 10 C 1S 0.09115 0.23902 -0.02955 -0.02954 0.18601 29 1PX -0.10723 -0.08585 0.35387 0.11232 -0.14405 30 1PY -0.20439 0.14436 -0.13957 0.30649 0.08102 31 1PZ 0.00086 -0.00095 0.00096 -0.00172 -0.00023 32 11 C 1S 0.09115 -0.23902 -0.02955 -0.02954 -0.18601 33 1PX -0.10723 0.08585 0.35387 0.11232 0.14405 34 1PY 0.20439 0.14436 0.13957 -0.30649 0.08102 35 1PZ -0.00086 -0.00095 -0.00096 0.00172 -0.00023 36 12 H 1S -0.25025 -0.07866 -0.18663 0.09021 -0.24462 37 13 H 1S 0.04314 0.19636 -0.26435 0.01024 0.20805 38 14 H 1S 0.04314 -0.19636 -0.26435 0.01024 -0.20805 39 15 H 1S -0.07727 -0.21247 0.18368 0.17963 0.11030 40 16 H 1S -0.07727 0.21247 0.18368 0.17963 -0.11030 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48948 -0.48380 1 1 C 1S 0.02313 -0.02342 0.03963 0.00105 0.02881 2 1PX 0.14705 0.33691 0.17539 0.00614 -0.13744 3 1PY -0.02947 -0.12031 0.45633 0.00757 -0.29348 4 1PZ -0.00183 -0.00220 -0.00525 0.26503 0.00009 5 2 C 1S 0.04423 0.05556 0.00970 0.00140 0.06538 6 1PX -0.17412 -0.31505 0.15113 0.00223 0.01677 7 1PY 0.01939 0.23687 0.04274 0.00029 0.17647 8 1PZ -0.00046 0.00170 -0.00767 0.41181 -0.00065 9 3 C 1S -0.04423 0.05556 -0.00970 -0.00140 0.06538 10 1PX 0.17412 -0.31505 -0.15113 -0.00223 0.01677 11 1PY 0.01939 -0.23687 0.04274 0.00029 -0.17647 12 1PZ -0.00046 -0.00170 -0.00767 0.41181 0.00065 13 4 C 1S -0.02313 -0.02342 -0.03963 -0.00105 0.02881 14 1PX -0.14705 0.33691 -0.17539 -0.00614 -0.13744 15 1PY -0.02947 0.12031 0.45633 0.00757 0.29348 16 1PZ -0.00183 0.00220 -0.00525 0.26503 -0.00009 17 5 H 1S -0.29602 0.06035 0.10471 -0.00034 -0.16439 18 6 H 1S 0.02594 0.08296 -0.30743 -0.00517 0.23307 19 7 C 1S 0.06601 0.02590 0.07047 0.00076 -0.07025 20 1PX -0.03297 0.20802 -0.10470 0.00100 -0.19900 21 1PY 0.45475 -0.05472 -0.10567 0.00260 0.16509 22 1PZ -0.00332 0.00072 -0.00405 0.36463 -0.00063 23 8 C 1S -0.06601 0.02590 -0.07047 -0.00076 -0.07025 24 1PX 0.03297 0.20802 0.10470 -0.00100 -0.19900 25 1PY 0.45475 0.05472 -0.10567 0.00260 -0.16509 26 1PZ -0.00332 -0.00072 -0.00405 0.36463 0.00063 27 9 H 1S -0.02594 0.08296 0.30743 0.00517 0.23307 28 10 C 1S -0.02979 -0.05117 0.06320 0.00003 -0.01585 29 1PX -0.30937 -0.28028 -0.13707 -0.00112 0.01295 30 1PY 0.02598 0.07378 0.01605 0.00194 0.39484 31 1PZ -0.00187 -0.00093 -0.00479 0.35644 -0.00206 32 11 C 1S 0.02979 -0.05117 -0.06320 -0.00003 -0.01585 33 1PX 0.30937 -0.28028 0.13707 0.00112 0.01295 34 1PY 0.02598 -0.07378 0.01605 0.00194 -0.39484 35 1PZ -0.00187 0.00093 -0.00479 0.35644 0.00206 36 12 H 1S 0.29602 0.06035 -0.10471 0.00034 -0.16439 37 13 H 1S 0.19272 0.18435 0.13433 0.00044 0.12224 38 14 H 1S -0.19272 0.18435 -0.13433 -0.00044 0.12224 39 15 H 1S 0.09670 0.18692 0.24676 0.00537 -0.18452 40 16 H 1S -0.09670 0.18692 -0.24676 -0.00537 -0.18452 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S -0.03692 -0.02482 -0.00041 0.00024 -0.00043 2 1PX 0.30500 -0.02256 -0.00201 0.00186 0.00320 3 1PY 0.06926 -0.20296 -0.00072 0.00077 -0.00075 4 1PZ -0.00361 0.00280 -0.34865 0.35258 0.45570 5 2 C 1S 0.06393 0.02316 0.00003 -0.00031 0.00023 6 1PX -0.29205 0.12198 -0.00273 0.00077 0.00089 7 1PY -0.01289 0.37173 0.00021 -0.00371 0.00032 8 1PZ -0.00036 0.00287 -0.36022 0.34967 0.23239 9 3 C 1S -0.06393 0.02316 -0.00003 -0.00031 0.00023 10 1PX 0.29205 0.12198 0.00273 0.00077 0.00089 11 1PY -0.01289 -0.37173 0.00021 0.00371 -0.00032 12 1PZ -0.00036 -0.00287 -0.36022 -0.34967 -0.23239 13 4 C 1S 0.03692 -0.02482 0.00041 0.00024 -0.00043 14 1PX -0.30500 -0.02256 0.00201 0.00186 0.00320 15 1PY 0.06926 0.20296 -0.00072 -0.00077 0.00075 16 1PZ -0.00361 -0.00280 -0.34865 -0.35258 -0.45570 17 5 H 1S -0.02508 0.24150 0.00015 -0.00246 -0.00034 18 6 H 1S -0.07534 0.16740 0.00054 -0.00089 0.00022 19 7 C 1S 0.02342 -0.02986 0.00047 0.00034 0.00014 20 1PX 0.34207 -0.11533 0.00133 0.00193 -0.00048 21 1PY 0.04997 -0.29123 0.00138 0.00512 -0.00145 22 1PZ -0.00360 0.00544 0.22554 0.43016 -0.36637 23 8 C 1S -0.02342 -0.02986 -0.00047 0.00034 0.00014 24 1PX -0.34207 -0.11533 -0.00133 0.00193 -0.00048 25 1PY 0.04997 0.29123 0.00138 -0.00512 0.00145 26 1PZ -0.00360 -0.00544 0.22554 -0.43016 0.36637 27 9 H 1S 0.07534 0.16740 -0.00054 -0.00089 0.00022 28 10 C 1S -0.02577 0.01980 0.00019 0.00008 0.00004 29 1PX 0.29238 0.06095 -0.00005 0.00018 -0.00025 30 1PY 0.00806 -0.28095 0.00252 0.00094 0.00192 31 1PZ -0.00276 -0.00048 0.44474 -0.26139 0.32263 32 11 C 1S 0.02577 0.01980 -0.00019 0.00008 0.00004 33 1PX -0.29238 0.06095 0.00005 0.00018 -0.00025 34 1PY 0.00806 0.28095 0.00252 -0.00094 -0.00192 35 1PZ -0.00276 0.00048 0.44474 0.26139 -0.32263 36 12 H 1S 0.02508 0.24150 -0.00015 -0.00246 -0.00034 37 13 H 1S -0.23253 -0.14931 -0.00028 0.00122 -0.00008 38 14 H 1S 0.23253 -0.14931 0.00028 0.00122 -0.00008 39 15 H 1S 0.21115 -0.11552 -0.00027 0.00048 0.00005 40 16 H 1S -0.21115 -0.11552 0.00027 0.00048 0.00005 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 1 1 C 1S -0.00029 -0.00001 -0.00011 -0.00094 0.01468 2 1PX 0.00323 0.00218 -0.00164 -0.00046 -0.01445 3 1PY -0.00039 -0.00023 0.00002 -0.00048 0.10419 4 1PZ 0.44098 0.33717 -0.31042 -0.26767 -0.00028 5 2 C 1S -0.00027 0.00007 -0.00010 0.00018 0.11683 6 1PX -0.00132 -0.00164 0.00221 0.00373 0.11673 7 1PY -0.00016 0.00104 -0.00042 -0.00015 0.49727 8 1PZ -0.24649 -0.37393 0.35491 0.44466 0.00040 9 3 C 1S 0.00027 -0.00007 -0.00010 0.00018 -0.11683 10 1PX 0.00132 0.00164 0.00221 0.00373 -0.11673 11 1PY -0.00016 0.00104 0.00042 0.00015 0.49727 12 1PZ -0.24649 -0.37393 -0.35491 -0.44466 0.00040 13 4 C 1S 0.00029 0.00001 -0.00011 -0.00094 -0.01468 14 1PX -0.00323 -0.00218 -0.00164 -0.00046 0.01445 15 1PY -0.00039 -0.00023 -0.00002 0.00048 0.10419 16 1PZ 0.44098 0.33717 0.31042 0.26767 -0.00028 17 5 H 1S 0.00011 0.00037 -0.00057 -0.00062 0.19881 18 6 H 1S -0.00008 0.00028 0.00008 0.00021 0.15361 19 7 C 1S 0.00035 0.00050 0.00042 0.00044 0.06726 20 1PX -0.00028 0.00146 0.00085 0.00099 0.08139 21 1PY -0.00166 0.00262 0.00159 -0.00160 0.18337 22 1PZ -0.36675 0.42616 0.24831 -0.34502 -0.00197 23 8 C 1S -0.00035 -0.00050 0.00042 0.00044 -0.06726 24 1PX 0.00028 -0.00146 0.00085 0.00099 -0.08139 25 1PY -0.00166 0.00262 -0.00159 0.00160 0.18337 26 1PZ -0.36675 0.42616 -0.24831 0.34502 -0.00197 27 9 H 1S 0.00008 -0.00028 0.00008 0.00021 -0.15361 28 10 C 1S 0.00011 0.00013 0.00024 0.00047 -0.08021 29 1PX -0.00033 0.00061 -0.00039 0.00122 0.02048 30 1PY 0.00190 -0.00103 0.00263 -0.00141 0.29188 31 1PZ 0.33204 -0.25467 0.46476 -0.33402 -0.00116 32 11 C 1S -0.00011 -0.00013 0.00024 0.00047 0.08021 33 1PX 0.00033 -0.00061 -0.00039 0.00122 -0.02048 34 1PY 0.00190 -0.00103 -0.00263 0.00141 0.29188 35 1PZ 0.33204 -0.25467 -0.46476 0.33402 -0.00116 36 12 H 1S -0.00011 -0.00037 -0.00057 -0.00062 -0.19881 37 13 H 1S 0.00002 -0.00038 -0.00015 0.00041 -0.07614 38 14 H 1S -0.00002 0.00038 -0.00015 0.00041 0.07614 39 15 H 1S 0.00007 -0.00033 -0.00009 -0.00012 -0.09179 40 16 H 1S -0.00007 0.00033 -0.00009 -0.00012 0.09179 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 1 1 C 1S -0.05397 -0.06419 -0.03831 -0.12452 0.16854 2 1PX 0.15190 0.03533 -0.01822 0.07722 -0.26128 3 1PY -0.01332 0.01908 -0.05302 -0.17328 0.14090 4 1PZ 0.00000 0.00003 0.00036 -0.00019 0.00173 5 2 C 1S -0.15666 0.38186 0.19689 0.19125 -0.22529 6 1PX 0.40169 -0.17094 -0.25987 0.01505 -0.23260 7 1PY 0.11702 0.27455 -0.14154 -0.12323 0.07171 8 1PZ -0.00409 0.00064 0.00078 -0.00112 0.00125 9 3 C 1S -0.15666 -0.38186 -0.19689 0.19125 0.22529 10 1PX 0.40169 0.17094 0.25987 0.01505 0.23260 11 1PY -0.11702 0.27455 -0.14154 0.12323 0.07171 12 1PZ 0.00409 0.00064 0.00078 0.00112 0.00125 13 4 C 1S -0.05397 0.06419 0.03831 -0.12452 -0.16854 14 1PX 0.15190 -0.03533 0.01822 0.07722 0.26128 15 1PY 0.01332 0.01908 -0.05302 0.17328 0.14090 16 1PZ 0.00000 0.00003 0.00036 0.00019 0.00173 17 5 H 1S 0.00561 -0.03586 0.13242 -0.06890 -0.06645 18 6 H 1S 0.05629 0.11025 -0.04014 -0.09037 0.00850 19 7 C 1S 0.17193 -0.11848 -0.15499 -0.27684 0.20989 20 1PX 0.39284 -0.16417 -0.36035 0.15759 -0.21167 21 1PY 0.15109 -0.12358 -0.02857 -0.28533 0.10621 22 1PZ -0.00058 0.00069 0.00104 0.00179 -0.00035 23 8 C 1S 0.17193 0.11848 0.15499 -0.27684 -0.20989 24 1PX 0.39284 0.16417 0.36035 0.15759 0.21167 25 1PY -0.15109 -0.12358 -0.02857 0.28533 0.10621 26 1PZ 0.00058 0.00069 0.00104 -0.00179 -0.00035 27 9 H 1S 0.05629 -0.11025 0.04014 -0.09037 -0.00850 28 10 C 1S -0.00991 0.18148 -0.15367 0.17693 0.34074 29 1PX 0.12789 0.03523 0.12018 0.35714 0.15425 30 1PY 0.01622 -0.36605 0.37411 0.11152 0.03256 31 1PZ 0.00078 0.00205 -0.00195 0.00038 0.00002 32 11 C 1S -0.00991 -0.18148 0.15367 0.17693 -0.34074 33 1PX 0.12789 -0.03523 -0.12018 0.35714 -0.15425 34 1PY -0.01622 -0.36605 0.37411 -0.11152 0.03256 35 1PZ -0.00078 0.00205 -0.00195 -0.00038 0.00002 36 12 H 1S 0.00561 0.03586 -0.13242 -0.06890 0.06645 37 13 H 1S 0.16746 0.07648 0.07826 0.12999 -0.15806 38 14 H 1S 0.16746 -0.07648 -0.07826 0.12999 0.15806 39 15 H 1S -0.13984 0.01123 0.10520 0.11193 0.05391 40 16 H 1S -0.13984 -0.01123 -0.10520 0.11193 -0.05391 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 0.10843 0.09439 -0.08029 -0.02371 0.01530 2 1PX -0.26001 -0.27727 0.04069 -0.30877 -0.18290 3 1PY 0.15052 0.15907 -0.31126 -0.23112 -0.19499 4 1PZ 0.00125 0.00198 -0.00050 0.00176 0.00108 5 2 C 1S -0.19101 -0.19741 0.12512 -0.12200 -0.00951 6 1PX -0.19715 -0.23359 0.15776 0.05909 -0.04707 7 1PY 0.12609 0.12598 -0.10033 0.13760 0.04840 8 1PZ 0.00210 0.00092 -0.00078 -0.00041 0.00019 9 3 C 1S -0.19101 0.19741 0.12512 -0.12200 0.00951 10 1PX -0.19715 0.23359 0.15776 0.05909 0.04707 11 1PY -0.12609 0.12598 0.10033 -0.13760 0.04840 12 1PZ -0.00210 0.00092 0.00078 0.00041 0.00019 13 4 C 1S 0.10843 -0.09439 -0.08029 -0.02371 -0.01530 14 1PX -0.26001 0.27727 0.04069 -0.30877 0.18290 15 1PY -0.15052 0.15907 0.31126 0.23112 -0.19499 16 1PZ -0.00125 0.00198 0.00050 -0.00176 0.00108 17 5 H 1S 0.24060 0.02314 0.35739 -0.26334 0.31066 18 6 H 1S 0.05271 0.06952 -0.24818 -0.19828 -0.21131 19 7 C 1S -0.18048 -0.12861 -0.09898 0.24162 -0.24896 20 1PX 0.04120 0.18371 -0.09764 0.03295 0.07291 21 1PY 0.10583 -0.07669 0.31519 -0.10424 0.15763 22 1PZ -0.00103 0.00002 -0.00129 0.00043 -0.00095 23 8 C 1S -0.18048 0.12861 -0.09898 0.24162 0.24896 24 1PX 0.04120 -0.18371 -0.09764 0.03295 -0.07291 25 1PY -0.10583 -0.07669 -0.31519 0.10424 0.15763 26 1PZ 0.00103 0.00002 0.00129 -0.00043 -0.00095 27 9 H 1S 0.05271 -0.06952 -0.24818 -0.19828 0.21131 28 10 C 1S -0.12849 -0.30603 -0.08774 -0.07229 0.08818 29 1PX 0.24494 0.04467 -0.07045 -0.02756 -0.25972 30 1PY -0.06881 -0.11275 -0.03340 -0.06908 -0.10068 31 1PZ 0.00069 0.00068 0.00015 0.00028 0.00026 32 11 C 1S -0.12849 0.30603 -0.08774 -0.07229 -0.08818 33 1PX 0.24494 -0.04467 -0.07045 -0.02756 0.25972 34 1PY 0.06881 -0.11275 0.03340 0.06908 -0.10068 35 1PZ -0.00069 0.00068 -0.00015 -0.00028 0.00026 36 12 H 1S 0.24060 -0.02314 0.35739 -0.26334 -0.31066 37 13 H 1S 0.33587 0.30949 0.01569 0.05906 -0.21655 38 14 H 1S 0.33587 -0.30949 0.01569 0.05906 0.21655 39 15 H 1S 0.08089 0.11752 0.14960 0.34659 0.24101 40 16 H 1S 0.08089 -0.11752 0.14960 0.34659 -0.24101 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 0.20602 0.06922 -0.08290 0.38040 -0.39848 2 1PX 0.20731 0.08771 0.11244 -0.02672 -0.15497 3 1PY -0.08685 -0.09534 0.33596 -0.10353 -0.00294 4 1PZ -0.00131 -0.00075 -0.00051 0.00004 0.00098 5 2 C 1S 0.09616 -0.03258 -0.08516 -0.14632 0.00817 6 1PX -0.03173 0.10862 -0.09604 -0.10369 0.20770 7 1PY -0.05701 -0.05357 -0.23318 0.14374 -0.06726 8 1PZ 0.00036 -0.00028 0.00037 0.00092 -0.00085 9 3 C 1S 0.09616 0.03258 0.08516 -0.14632 -0.00817 10 1PX -0.03173 -0.10862 0.09604 -0.10369 -0.20770 11 1PY 0.05701 -0.05357 -0.23318 -0.14374 -0.06726 12 1PZ -0.00036 -0.00028 0.00037 -0.00092 -0.00085 13 4 C 1S 0.20602 -0.06922 0.08290 0.38040 0.39848 14 1PX 0.20731 -0.08771 -0.11244 -0.02672 0.15497 15 1PY 0.08685 -0.09534 0.33596 0.10353 -0.00294 16 1PZ 0.00131 -0.00075 -0.00051 -0.00004 0.00098 17 5 H 1S -0.14638 0.27272 0.23715 0.05976 -0.01441 18 6 H 1S -0.21346 -0.13900 0.34772 -0.35649 0.25176 19 7 C 1S 0.11373 0.02152 -0.19939 -0.08225 0.10520 20 1PX -0.19611 -0.05009 -0.02003 0.17390 -0.01005 21 1PY -0.09219 0.33534 0.13872 -0.00876 0.08482 22 1PZ 0.00074 -0.00162 -0.00054 -0.00054 -0.00029 23 8 C 1S 0.11373 -0.02152 0.19939 -0.08225 -0.10520 24 1PX -0.19611 0.05009 0.02003 0.17390 0.01005 25 1PY 0.09219 0.33534 0.13872 0.00876 0.08482 26 1PZ -0.00074 -0.00162 -0.00054 0.00054 -0.00029 27 9 H 1S -0.21346 0.13900 -0.34772 -0.35649 -0.25176 28 10 C 1S -0.24830 0.05360 0.06214 0.18690 0.04203 29 1PX 0.08766 0.35070 -0.11604 -0.01891 0.11731 30 1PY -0.19802 -0.18096 -0.07328 0.14411 -0.00905 31 1PZ 0.00116 0.00134 0.00023 -0.00090 0.00014 32 11 C 1S -0.24830 -0.05360 -0.06214 0.18690 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0.84179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366009 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849264 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169429 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169429 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843597 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138147 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.853872 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.366009 2 C 0.062112 3 C 0.062112 4 C -0.366009 5 H 0.150736 6 H 0.156403 7 C -0.169429 8 C -0.169429 9 H 0.156403 10 C -0.138147 11 C -0.138147 12 H 0.150736 13 H 0.146128 14 H 0.146128 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051401 2 C 0.062112 3 C 0.062112 4 C -0.051401 7 C -0.018692 8 C -0.018692 10 C 0.007981 11 C 0.007981 APT charges: 1 1 C -0.463327 2 C 0.072237 3 C 0.072237 4 C -0.463327 5 H 0.172882 6 H 0.221132 7 C -0.193721 8 C -0.193721 9 H 0.221132 10 C -0.153136 11 C -0.153136 12 H 0.172882 13 H 0.178363 14 H 0.178363 15 H 0.165546 16 H 0.165546 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076650 2 C 0.072237 3 C 0.072237 4 C -0.076650 7 C -0.020839 8 C -0.020839 10 C 0.025227 11 C 0.025227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671117360D+02 E-N=-3.231312548258D+02 KE=-2.480823327071D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081330 2 O -1.009414 -1.000125 3 O -0.986899 -0.982691 4 O -0.899553 -0.888584 5 O -0.832933 -0.832209 6 O -0.764127 -0.752324 7 O -0.716570 -0.712476 8 O -0.625622 -0.604289 9 O -0.602195 -0.556579 10 O -0.589332 -0.589828 11 O -0.524621 -0.505932 12 O -0.520457 -0.476454 13 O -0.503344 -0.506247 14 O -0.489483 -0.472690 15 O -0.483804 -0.468013 16 O -0.445084 -0.422618 17 O -0.423344 -0.419225 18 O -0.396352 -0.399898 19 O -0.394912 -0.395009 20 O -0.315702 -0.337597 21 V -0.025021 -0.291015 22 V 0.041999 -0.252206 23 V 0.042292 -0.247879 24 V 0.098300 -0.215647 25 V 0.143747 -0.196677 26 V 0.146438 -0.192305 27 V 0.157607 -0.207695 28 V 0.171052 -0.177257 29 V 0.192486 -0.180379 30 V 0.200484 -0.188857 31 V 0.201359 -0.206631 32 V 0.214877 -0.188860 33 V 0.217908 -0.200722 34 V 0.220574 -0.217472 35 V 0.222264 -0.214187 36 V 0.225201 -0.215825 37 V 0.227154 -0.182119 38 V 0.230282 -0.198172 39 V 0.231217 -0.221347 40 V 0.242842 -0.220053 Total kinetic energy from orbitals=-2.480823327071D+01 Exact polarizability: 107.318 0.000 101.899 0.000 0.146 13.027 Approx polarizability: 84.766 0.000 65.481 0.000 0.046 8.424 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.7620 -0.1726 -0.0123 0.5175 2.1804 2.2931 Low frequencies --- 6.0742 194.4281 337.1166 Diagonal vibrational polarizability: 2.7019873 2.6605815 10.8001984 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 -- 6.0720 194.4281 337.1166 Red. masses -- 3.1294 3.1732 2.5156 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8176 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 0.23 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 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 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 5 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 6 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 7 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 8 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 9 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 10 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 11 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 12 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 0.03 0.00 13 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 14 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2993 410.9081 419.8559 Red. masses -- 2.0942 2.2758 2.9209 Frc consts -- 0.1841 0.2264 0.3034 IR Inten -- 0.0000 9.3106 2.1116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.01 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.01 4 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 5 1 0.00 0.00 0.10 -0.01 0.00 -0.45 0.22 0.02 -0.02 6 1 0.00 0.00 0.13 0.01 0.01 -0.47 -0.47 -0.05 -0.01 7 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 -0.01 8 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 -0.01 9 1 0.00 0.00 -0.13 -0.01 0.01 -0.47 0.47 -0.05 -0.01 10 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 11 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 12 1 0.00 0.00 -0.10 0.01 0.00 -0.45 -0.22 0.02 -0.02 13 1 0.00 0.00 0.58 0.00 0.01 -0.02 -0.04 -0.18 0.00 14 1 0.00 0.00 -0.58 0.00 0.01 -0.02 0.04 -0.18 0.00 15 1 0.00 0.00 -0.30 0.00 0.02 0.13 -0.06 -0.32 0.01 16 1 0.00 0.00 0.30 0.00 0.02 0.13 0.06 -0.32 0.01 7 8 9 A A A Frequencies -- 473.5562 553.9495 576.4591 Red. masses -- 4.7264 6.8508 1.0732 Frc consts -- 0.6245 1.2386 0.2101 IR Inten -- 0.4094 0.8626 12.3106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.17 0.00 0.16 -0.02 0.00 0.00 0.00 -0.01 2 6 -0.19 0.01 -0.01 0.17 0.02 0.00 0.00 0.00 0.05 3 6 0.19 0.01 -0.01 0.17 -0.02 0.00 0.00 0.00 0.05 4 6 0.11 0.17 0.00 0.16 0.02 0.00 0.00 0.00 -0.01 5 1 -0.08 -0.11 0.01 -0.04 0.33 0.01 0.00 0.00 -0.25 6 1 0.13 0.18 0.02 0.16 -0.02 -0.01 0.00 0.00 0.43 7 6 -0.18 -0.11 0.00 -0.05 0.36 0.00 0.00 0.00 -0.02 8 6 0.18 -0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 -0.02 9 1 -0.13 0.18 0.02 0.16 0.02 0.01 0.00 0.00 0.43 10 6 0.17 -0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 0.01 11 6 -0.17 -0.12 0.00 -0.29 0.02 0.00 0.00 0.00 0.01 12 1 0.08 -0.11 0.01 -0.04 -0.33 -0.01 0.00 0.00 -0.25 13 1 0.24 0.04 0.00 -0.16 0.20 0.00 0.00 0.00 -0.11 14 1 -0.24 0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 -0.11 15 1 -0.20 0.40 0.00 0.17 -0.03 0.01 0.00 0.00 -0.48 16 1 0.20 0.40 0.00 0.17 0.03 -0.01 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 594.9933 707.7347 805.4809 Red. masses -- 1.1190 2.6660 1.2635 Frc consts -- 0.2334 0.7868 0.4830 IR Inten -- 0.0007 0.0007 72.9994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 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 0.00 0.00 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 6 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 7 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 8 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 9 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 10 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 11 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 12 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 15 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6113 836.6703 895.7813 Red. masses -- 5.9866 3.4510 1.5248 Frc consts -- 2.3579 1.4233 0.7209 IR Inten -- 1.9596 0.7516 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 2 6 0.13 0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 3 6 -0.13 0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 4 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 5 1 0.09 0.21 0.02 0.26 0.15 0.00 0.00 0.00 0.56 6 1 0.02 -0.06 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 7 6 -0.07 0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 8 6 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 9 1 -0.02 -0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 10 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 11 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 12 1 -0.09 0.21 0.02 0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 0.34 -0.05 0.03 0.14 0.11 0.00 0.00 0.00 -0.39 14 1 -0.34 -0.05 0.03 0.14 -0.11 0.00 0.00 0.00 0.39 15 1 0.22 -0.23 -0.01 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 1 -0.22 -0.23 -0.01 -0.03 0.11 0.00 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 951.4973 954.1756 958.9157 Red. masses -- 1.5681 1.5647 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9342 2.6768 0.0359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 2 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 3 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 5 1 0.05 0.07 0.00 -0.11 -0.08 0.01 0.00 0.00 0.54 6 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 7 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 8 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 9 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 10 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 11 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 12 1 0.05 -0.07 0.00 0.11 -0.08 0.01 0.00 0.00 0.54 13 1 0.08 0.05 0.00 0.08 0.16 -0.01 0.00 0.00 -0.42 14 1 0.08 -0.05 0.00 -0.08 0.16 -0.01 0.00 0.00 -0.42 15 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7663 1029.2111 1036.8001 Red. masses -- 1.6671 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0036 187.9389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 2 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 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 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 5 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 6 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 7 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 8 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 10 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 11 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 15 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1363 1163.6180 1194.5553 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3479 16.1375 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.06 0.00 0.01 0.01 0.00 2 6 0.01 0.03 0.00 -0.06 -0.08 0.00 -0.02 -0.04 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 0.02 0.00 0.00 0.06 0.00 0.01 -0.01 0.00 5 1 0.58 -0.06 0.00 -0.31 0.05 0.00 -0.30 -0.01 0.00 6 1 0.07 -0.01 0.00 -0.23 0.03 0.00 -0.04 0.00 0.00 7 6 0.03 -0.06 0.00 0.00 0.07 0.00 0.02 0.00 0.00 8 6 0.03 0.06 0.00 0.00 0.07 0.00 0.02 0.00 0.00 9 1 0.07 0.01 0.00 0.23 0.03 0.00 -0.04 0.00 0.00 10 6 -0.09 0.16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.09 -0.16 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.58 0.06 0.00 0.31 0.05 0.00 -0.30 0.01 0.00 13 1 0.03 0.34 0.00 -0.26 -0.50 0.00 0.29 0.56 0.00 14 1 0.03 -0.34 0.00 0.26 -0.50 0.00 0.29 -0.56 0.00 15 1 -0.03 0.04 0.00 0.04 -0.08 0.00 0.02 -0.04 0.00 16 1 -0.03 -0.04 0.00 -0.04 -0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0700 1314.9771 1330.1182 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2218 IR Inten -- 0.0114 7.4003 33.1722 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 2 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 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 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 5 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 6 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 7 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 8 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 9 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 10 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 11 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 12 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 13 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 14 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 15 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 16 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6451 1378.1315 1414.9269 Red. masses -- 1.5154 1.7719 6.0127 Frc consts -- 1.6385 1.9828 7.0924 IR Inten -- 2.0690 4.0716 23.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.00 -0.06 0.02 0.00 -0.05 -0.02 0.00 2 6 0.07 0.04 0.00 0.04 0.10 0.00 0.19 0.31 0.00 3 6 -0.07 0.04 0.00 0.04 -0.10 0.00 0.19 -0.31 0.00 4 6 -0.04 -0.05 0.00 -0.06 -0.02 0.00 -0.05 0.02 0.00 5 1 0.20 -0.03 0.00 -0.53 -0.03 0.00 0.08 -0.06 0.00 6 1 -0.34 -0.04 0.00 0.34 0.04 0.00 0.23 0.02 0.00 7 6 -0.08 -0.05 0.00 0.06 -0.01 0.00 -0.19 -0.13 0.00 8 6 0.08 -0.05 0.00 0.06 0.01 0.00 -0.19 0.13 0.00 9 1 0.34 -0.04 0.00 0.34 -0.04 0.00 0.23 -0.02 0.00 10 6 0.03 0.05 0.00 -0.02 0.12 0.00 0.00 -0.21 0.00 11 6 -0.03 0.05 0.00 -0.02 -0.12 0.00 0.00 0.21 0.00 12 1 -0.20 -0.03 0.00 -0.53 0.03 0.00 0.08 0.06 0.00 13 1 -0.15 -0.32 0.00 -0.12 -0.12 0.00 0.24 0.36 0.00 14 1 0.15 -0.32 0.00 -0.12 0.12 0.00 0.24 -0.36 0.00 15 1 -0.15 0.41 0.00 0.04 -0.19 0.00 -0.06 0.12 0.00 16 1 0.15 0.41 0.00 0.04 0.19 0.00 -0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.7555 1748.5740 1748.6492 Red. masses -- 10.1086 9.7327 9.4672 Frc consts -- 17.5329 17.5328 17.0560 IR Inten -- 0.3037 1.3469 0.8833 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 2 6 -0.14 0.08 0.00 0.36 -0.31 0.00 -0.32 0.18 0.00 3 6 -0.14 -0.08 0.00 0.36 0.31 0.00 0.32 0.18 0.00 4 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 5 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 6 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 7 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 8 6 0.40 0.18 0.00 0.07 0.07 0.00 0.22 0.11 0.00 9 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 10 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 11 6 -0.31 0.30 0.00 -0.11 0.11 0.00 0.25 -0.14 0.00 12 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.04 0.11 0.00 13 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 14 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 15 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.16 0.09 0.00 16 1 0.03 -0.01 0.00 -0.18 0.09 0.00 -0.16 0.09 0.00 34 35 36 A A A Frequencies -- 1766.0076 2726.9593 2727.0273 Red. masses -- 9.7944 1.0956 1.0941 Frc consts -- 17.9976 4.8004 4.7941 IR Inten -- 0.0368 42.8951 37.5893 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.12 0.00 -0.04 -0.05 0.00 -0.04 -0.05 0.00 2 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.12 0.00 -0.04 0.05 0.00 0.04 -0.05 0.00 5 1 -0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 6 1 -0.02 -0.12 0.00 -0.04 0.46 0.00 -0.04 0.47 0.00 7 6 0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 -0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.02 -0.12 0.00 -0.04 -0.46 0.00 0.04 0.47 0.00 10 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 -0.15 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 13 1 0.04 -0.20 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 14 1 -0.04 -0.20 0.00 0.01 0.01 0.00 0.03 0.02 0.00 15 1 0.10 0.04 0.00 0.49 0.18 0.00 0.49 0.18 0.00 16 1 -0.10 0.04 0.00 0.49 -0.18 0.00 -0.49 0.18 0.00 37 38 39 A A A Frequencies -- 2744.9765 2748.5912 2755.6076 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5315 39.1389 98.3073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.54 0.00 -0.01 0.60 0.00 0.01 -0.44 0.00 6 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 7 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 8 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 9 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 10 6 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 11 6 0.03 0.01 0.00 0.03 0.01 0.00 0.04 0.02 0.00 12 1 0.01 0.54 0.00 -0.01 -0.60 0.00 -0.01 -0.44 0.00 13 1 0.40 -0.20 0.00 -0.32 0.16 0.00 0.49 -0.25 0.00 14 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 -0.49 -0.25 0.00 15 1 0.06 0.02 0.00 0.06 0.02 0.00 -0.05 -0.02 0.00 16 1 -0.06 0.02 0.00 0.06 -0.02 0.00 0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4262 2781.9069 2788.6744 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4120 238.8568 115.3121 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 5 1 0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 6 1 0.00 0.06 0.00 -0.01 0.52 0.00 -0.01 0.53 0.00 7 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.06 0.00 0.01 0.52 0.00 -0.01 -0.53 0.00 10 6 0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 -0.54 0.27 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 14 1 -0.54 -0.27 0.00 0.03 0.02 0.00 0.06 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 -0.07 0.03 0.00 0.43 -0.19 0.00 -0.42 0.18 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 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 1 and mass 1.00783 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 -- 560.83745 766.081221326.89438 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00004 Z 0.00000 0.00004 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): 3.21794 2.35581 1.36012 Zero-point vibrational energy 325782.7 (Joules/Mol) 77.86394 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.74 279.74 485.04 555.80 591.20 (Kelvin) 604.08 681.34 797.01 829.40 856.06 1018.27 1158.91 1176.36 1203.78 1288.83 1368.99 1372.84 1379.66 1415.42 1480.80 1491.72 1581.41 1674.18 1718.70 1824.47 1891.96 1913.74 1949.03 1982.82 2035.76 2468.59 2515.80 2515.91 2540.89 3923.48 3923.58 3949.40 3954.60 3964.70 3977.39 4002.54 4012.28 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090799 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= 0.178090 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.054 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 19.382 Vibration 1 0.593 1.987 9.002 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.447 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 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 0.171906D-41 -41.764708 -96.166795 Total V=0 0.204120D+16 15.309886 35.252316 Vib (Bot) 0.152431D-54 -54.816926 -126.220637 Vib (Bot) 1 0.341267D+02 1.533095 3.530081 Vib (Bot) 2 0.102770D+01 0.011868 0.027328 Vib (Bot) 3 0.551804D+00 -0.258215 -0.594562 Vib (Bot) 4 0.465973D+00 -0.331639 -0.763627 Vib (Bot) 5 0.430271D+00 -0.366258 -0.843340 Vib (Bot) 6 0.418260D+00 -0.378554 -0.871653 Vib (Bot) 7 0.355118D+00 -0.449628 -1.035307 Vib (Bot) 8 0.282222D+00 -0.549408 -1.265060 Vib (Bot) 9 0.265278D+00 -0.576298 -1.326975 Vib (Bot) 10 0.252252D+00 -0.598166 -1.377327 Vib (V=0) 0.180996D+03 2.257669 5.198474 Vib (V=0) 1 0.346304D+02 1.539457 3.544732 Vib (V=0) 2 0.164288D+01 0.215606 0.496451 Vib (V=0) 3 0.124464D+01 0.095044 0.218846 Vib (V=0) 4 0.118347D+01 0.073157 0.168451 Vib (V=0) 5 0.115965D+01 0.064326 0.148115 Vib (V=0) 6 0.115188D+01 0.061405 0.141391 Vib (V=0) 7 0.111328D+01 0.046603 0.107308 Vib (V=0) 8 0.107415D+01 0.031065 0.071531 Vib (V=0) 9 0.106601D+01 0.027763 0.063927 Vib (V=0) 10 0.106003D+01 0.025317 0.058295 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431821 12.507229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000694 -0.000004646 -0.000000653 2 6 0.000004734 0.000004080 0.000000553 3 6 0.000004735 -0.000004085 -0.000000534 4 6 -0.000000696 0.000004639 0.000000747 5 1 0.000000002 -0.000001027 0.000000117 6 1 -0.000000275 -0.000000213 0.000000006 7 6 -0.000003856 0.000002723 0.000000265 8 6 -0.000003855 -0.000002718 -0.000000296 9 1 -0.000000275 0.000000217 -0.000000047 10 6 0.000000670 0.000000514 0.000000686 11 6 0.000000671 -0.000000515 -0.000000676 12 1 0.000000002 0.000001028 -0.000000125 13 1 0.000000487 0.000000201 -0.000000061 14 1 0.000000487 -0.000000201 0.000000059 15 1 -0.000001068 0.000000045 -0.000000108 16 1 -0.000001069 -0.000000040 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004735 RMS 0.000001915 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004349 RMS 0.000001340 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 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15350 0.16556 Eigenvalues --- 0.18514 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27962 0.28032 0.28087 0.37883 Eigenvalues --- 0.38725 0.39902 0.42610 0.66342 0.71790 Eigenvalues --- 0.75015 0.76601 Angle between quadratic step and forces= 87.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00560281 RMS(Int)= 0.00000717 Iteration 2 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R2 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R3 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R4 2.81088 0.00000 0.00000 0.00001 0.00001 2.81088 R5 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R6 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R7 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R8 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R9 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R10 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R11 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R12 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R13 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75558 0.00000 0.00000 -0.00001 0.00000 2.75557 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A2 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A3 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A4 2.14232 0.00000 0.00000 -0.00002 -0.00001 2.14231 A5 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A6 2.04475 0.00000 0.00000 0.00002 0.00001 2.04476 A7 2.14232 0.00000 0.00000 -0.00002 -0.00001 2.14231 A8 2.04475 0.00000 0.00000 0.00002 0.00001 2.04476 A9 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A10 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A11 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A12 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A13 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A14 2.13219 0.00000 0.00000 0.00001 0.00000 2.13219 A15 2.12050 0.00000 0.00000 0.00000 0.00000 2.12049 A16 2.13219 0.00000 0.00000 0.00001 0.00000 2.13219 A17 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A18 2.12050 0.00000 0.00000 0.00000 0.00000 2.12049 A19 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A20 2.12942 0.00000 0.00000 -0.00001 0.00000 2.12942 A21 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A22 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A23 2.12942 0.00000 0.00000 -0.00001 0.00000 2.12942 A24 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 D1 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D2 -0.00095 0.00000 0.00000 0.00072 0.00072 -0.00022 D3 -0.00034 0.00000 0.00000 0.00026 0.00026 -0.00008 D4 3.14037 0.00000 0.00000 0.00093 0.00093 3.14130 D5 -0.01178 0.00000 0.00000 0.00899 0.00899 -0.00279 D6 3.13067 0.00000 0.00000 0.00834 0.00834 3.13901 D7 3.13067 0.00000 0.00000 0.00834 0.00834 3.13901 D8 -0.01006 0.00000 0.00000 0.00768 0.00768 -0.00238 D9 0.00733 0.00000 0.00000 -0.00560 -0.00560 0.00173 D10 -3.13363 0.00000 0.00000 -0.00608 -0.00608 -3.13971 D11 -3.13510 0.00000 0.00000 -0.00496 -0.00496 -3.14006 D12 0.00713 0.00000 0.00000 -0.00544 -0.00544 0.00169 D13 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D14 -0.00034 0.00000 0.00000 0.00026 0.00026 -0.00008 D15 -0.00095 0.00000 0.00000 0.00072 0.00072 -0.00022 D16 3.14037 0.00000 0.00000 0.00093 0.00093 3.14130 D17 0.00713 0.00000 0.00000 -0.00544 -0.00544 0.00169 D18 -3.13510 0.00000 0.00000 -0.00496 -0.00496 -3.14006 D19 -3.13363 0.00000 0.00000 -0.00608 -0.00608 -3.13971 D20 0.00733 0.00000 0.00000 -0.00560 -0.00560 0.00173 D21 -0.00053 0.00000 0.00000 0.00040 0.00040 -0.00012 D22 3.14100 0.00000 0.00000 0.00046 0.00046 3.14145 D23 -3.14145 0.00000 0.00000 -0.00010 -0.00010 -3.14156 D24 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D25 -0.00053 0.00000 0.00000 0.00040 0.00040 -0.00012 D26 3.14100 0.00000 0.00000 0.00046 0.00046 3.14145 D27 -3.14145 0.00000 0.00000 -0.00010 -0.00010 -3.14156 D28 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D29 -0.00302 0.00000 0.00000 0.00230 0.00230 -0.00072 D30 3.13864 0.00000 0.00000 0.00225 0.00225 3.14089 D31 3.13864 0.00000 0.00000 0.00225 0.00225 3.14089 D32 -0.00288 0.00000 0.00000 0.00220 0.00220 -0.00068 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.019478 0.001800 NO RMS Displacement 0.005603 0.001200 NO Predicted change in Energy=-5.081888D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0795 -DE/DX = 0.0 ! ! R3 R(1,15) 1.08 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3436 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4734 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0795 -DE/DX = 0.0 ! ! R9 R(4,16) 1.08 -DE/DX = 0.0 ! ! R10 R(5,7) 1.09 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3468 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3468 -DE/DX = 0.0 ! ! R13 R(8,12) 1.09 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4582 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3821 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.6824 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.9355 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.746 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.0985 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.1555 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.746 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.1555 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.0985 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.3821 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.6824 -DE/DX = 0.0 ! ! A12 A(9,4,16) 112.9355 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.339 -DE/DX = 0.0 ! ! A14 A(2,7,11) 122.1655 -DE/DX = 0.0 ! ! A15 A(5,7,11) 121.4954 -DE/DX = 0.0 ! ! A16 A(3,8,10) 122.1655 -DE/DX = 0.0 ! ! A17 A(3,8,12) 116.339 -DE/DX = 0.0 ! ! A18 A(10,8,12) 121.4954 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.6777 -DE/DX = 0.0 ! ! A20 A(8,10,13) 122.0069 -DE/DX = 0.0 ! ! A21 A(11,10,13) 117.3153 -DE/DX = 0.0 ! ! A22 A(7,11,10) 120.6777 -DE/DX = 0.0 ! ! A23 A(7,11,14) 122.0069 -DE/DX = 0.0 ! ! A24 A(10,11,14) 117.3153 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9963 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.0542 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -0.0196 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 179.9299 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.6748 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.3743 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.3743 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.5766 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 0.4199 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -179.5437 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.6278 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.4085 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 179.9963 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -0.0195 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0542 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) 179.93 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) 0.4086 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) -179.6278 -DE/DX = 0.0 ! ! D19 D(4,3,8,10) -179.5437 -DE/DX = 0.0 ! ! D20 D(4,3,8,12) 0.4199 -DE/DX = 0.0 ! ! D21 D(2,7,11,10) -0.0302 -DE/DX = 0.0 ! ! D22 D(2,7,11,14) 179.9658 -DE/DX = 0.0 ! ! D23 D(5,7,11,10) -179.992 -DE/DX = 0.0 ! ! D24 D(5,7,11,14) 0.004 -DE/DX = 0.0 ! ! D25 D(3,8,10,11) -0.0302 -DE/DX = 0.0 ! ! D26 D(3,8,10,13) 179.9658 -DE/DX = 0.0 ! ! D27 D(12,8,10,11) -179.992 -DE/DX = 0.0 ! ! D28 D(12,8,10,13) 0.004 -DE/DX = 0.0 ! ! D29 D(8,10,11,7) -0.1728 -DE/DX = 0.0 ! ! D30 D(8,10,11,14) 179.831 -DE/DX = 0.0 ! ! D31 D(13,10,11,7) 179.831 -DE/DX = 0.0 ! ! D32 D(13,10,11,14) -0.1652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-BILLYXPS|Freq|RPM6|ZDO|C8H8|WFBFM|17-Dec-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.7264667476,1.4632362078,0.1459030073|C,0.596412 2658,0.7403761646,0.0704408136|C,0.5963953363,-0.740388274,-0.07045178 91|C,1.7264332563,-1.4632736734,-0.1459191379|H,-0.6989967004,2.496067 595,0.2245721345|H,1.7384632658,2.5378145095,0.2481603836|C,-0.7145644 974,1.4104697908,0.1275749928|C,-0.7145967171,-1.410452562,-0.12757926 46|H,1.7384052044,-2.5378523326,-0.2481756424|C,-1.872861394,-0.726188 5804,-0.0647827762|C,-1.8728448099,0.726231781,0.0647838986|H,-0.69905 37114,-2.4960507506,-0.224576066|H,-2.8401596004,-1.2239110231,-0.1077 81905|H,-2.8401316556,1.2239758869,0.10778782|H,2.7162900092,1.0327165 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 18:00:51 2017.