Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11328. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Xyl_GS_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 2.71971 -1.208 -0.54791 C 1.62566 -1.54763 0.16048 C 0.82647 -0.55006 0.89328 C 1.22941 0.87463 0.75442 C 2.45691 1.15461 -0.01048 C 3.15589 0.18128 -0.6252 H -0.8232 -0.26478 2.22989 H 3.31444 -1.94834 -1.08089 H 1.29161 -2.58266 0.23208 C -0.21259 -0.94134 1.64988 C 0.51879 1.88543 1.28175 H 2.76869 2.19835 -0.05937 H 4.06011 0.39078 -1.19384 H 0.79742 2.92439 1.18034 H -0.51741 -1.97207 1.75789 H -0.39818 1.75116 1.83766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,8) 1.089 estimate D2E/DX2 ! ! R4 R(2,3) 1.4734 estimate D2E/DX2 ! ! R5 R(2,9) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4871 estimate D2E/DX2 ! ! R7 R(3,10) 1.3436 estimate D2E/DX2 ! ! R8 R(4,5) 1.4732 estimate D2E/DX2 ! ! R9 R(4,11) 1.3434 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,12) 1.0904 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.0803 estimate D2E/DX2 ! ! R14 R(10,15) 1.0803 estimate D2E/DX2 ! ! R15 R(11,14) 1.0804 estimate D2E/DX2 ! ! R16 R(11,16) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7368 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.9782 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.2848 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1039 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5306 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.3608 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.0801 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1581 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.7614 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1513 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.7421 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1038 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1466 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.3239 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.5282 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6048 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.3577 estimate D2E/DX2 ! ! A18 A(5,6,13) 122.0374 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.8549 estimate D2E/DX2 ! ! A20 A(3,10,15) 123.5311 estimate D2E/DX2 ! ! A21 A(7,10,15) 112.6056 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.3849 estimate D2E/DX2 ! ! A23 A(4,11,16) 123.8671 estimate D2E/DX2 ! ! A24 A(14,11,16) 112.7412 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.4305 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.6157 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.3971 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.2119 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.3096 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 178.6282 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 178.855 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -1.2073 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 3.6024 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -176.171 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -177.1726 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 3.0539 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -4.9714 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 174.4228 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 174.7957 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -5.8101 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 178.4856 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -0.3773 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -1.2745 estimate D2E/DX2 ! ! D20 D(4,3,10,15) 179.8626 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 3.5354 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -176.8747 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -175.8757 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 3.7142 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -179.4792 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -0.498 estimate D2E/DX2 ! ! D27 D(5,4,11,14) -0.1022 estimate D2E/DX2 ! ! D28 D(5,4,11,16) 178.8789 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.3586 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 179.7066 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -179.9274 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.1378 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719709 -1.207995 -0.547908 2 6 0 1.625663 -1.547625 0.160478 3 6 0 0.826466 -0.550058 0.893283 4 6 0 1.229406 0.874633 0.754419 5 6 0 2.456914 1.154614 -0.010481 6 6 0 3.155893 0.181280 -0.625200 7 1 0 -0.823202 -0.264781 2.229890 8 1 0 3.314435 -1.948337 -1.080893 9 1 0 1.291605 -2.582662 0.232079 10 6 0 -0.212593 -0.941336 1.649877 11 6 0 0.518786 1.885427 1.281752 12 1 0 2.768688 2.198353 -0.059374 13 1 0 4.060106 0.390781 -1.193837 14 1 0 0.797416 2.924390 1.180335 15 1 0 -0.517412 -1.972070 1.757891 16 1 0 -0.398176 1.751163 1.837659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346884 0.000000 3 C 2.468660 1.473383 0.000000 4 C 2.873047 2.525296 1.487074 0.000000 5 C 2.437173 2.832367 2.526075 1.473173 0.000000 6 C 1.458189 2.438853 2.875218 2.468894 1.346785 7 H 4.599786 3.453273 2.142266 2.772811 4.218187 8 H 1.088980 2.133899 3.470237 3.960414 3.392555 9 H 2.130157 1.089965 2.187470 3.497084 3.922246 10 C 3.674202 2.442352 1.343569 2.485749 3.778368 11 C 4.214377 3.777337 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497648 2.187209 1.090406 13 H 2.184027 3.393833 3.962029 3.470256 2.134010 14 H 4.874284 4.661011 3.486407 2.137644 2.702607 15 H 4.047156 2.706409 2.139082 3.487413 4.663680 16 H 4.916173 4.217922 2.772582 2.142601 3.452974 6 7 8 9 10 6 C 0.000000 7 H 4.917693 0.000000 8 H 2.183589 5.560187 0.000000 9 H 3.442364 3.719708 2.493613 0.000000 10 C 4.216982 1.080271 4.572864 2.639453 0.000000 11 C 3.673543 2.706158 5.300518 4.654340 2.942961 12 H 2.130416 4.920308 4.305390 5.012467 4.654806 13 H 1.088503 5.999864 2.457693 4.305717 5.302566 14 H 4.043145 3.728107 5.932285 5.609905 4.022987 15 H 4.879468 1.797533 4.768890 2.444068 1.080275 16 H 4.600175 2.097265 5.998977 4.920903 2.705412 11 12 13 14 15 11 C 0.000000 12 H 2.637916 0.000000 13 H 4.572030 2.494410 0.000000 14 H 1.080446 2.439246 4.764558 0.000000 15 H 4.022524 5.611892 5.937123 5.102711 0.000000 16 H 1.080684 3.718567 5.560295 1.799438 3.725996 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 1.846492 -0.730699 -0.033544 2 6 0 0.687392 -1.416478 -0.050616 3 6 0 -0.621840 -0.742908 0.004832 4 6 0 -0.618912 0.744149 -0.001793 5 6 0 0.692078 1.414079 0.050524 6 6 0 1.849682 0.726006 0.032146 7 1 0 -2.740220 -1.036687 0.129195 8 1 0 2.813176 -1.231114 -0.064909 9 1 0 0.669972 -2.505467 -0.093306 10 6 0 -1.751783 -1.467493 0.062986 11 6 0 -1.745871 1.472694 -0.064642 12 1 0 0.676905 2.503333 0.098273 13 1 0 2.817465 1.223077 0.066163 14 1 0 -1.755436 2.553012 -0.078284 15 1 0 -1.768511 -2.547633 0.066346 16 1 0 -2.736775 1.045376 -0.122846 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2155371 2.3560007 1.3616032 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.489363275026 -1.380821051553 -0.063388415299 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 1.298982324010 -2.676754942258 -0.095649840038 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 -1.175107089607 -1.403891755383 0.009130522257 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.169574150289 1.406237019025 -0.003387477291 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.307837237835 2.672221463994 0.095477136324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.495393136415 1.371952952870 0.060747380803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -5.178264890282 -1.959053811642 0.244143703450 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.316132516879 -2.326468626510 -0.122660088673 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.266063642541 -4.734646014916 -0.176322190998 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 -3.310389736235 -2.773159228843 0.119026738614 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 -3.299218552140 2.782987973119 -0.122155250106 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 1.279164264773 4.730613427794 0.185708466383 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 5.324236999985 2.311281367856 0.125029752285 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 -3.317293489803 4.824492800990 -0.147935189485 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 -3.342001955519 -4.814328606748 0.125375472556 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 -5.171755758668 1.975474877346 -0.232144697098 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 186.6629734412 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) = 0.873134763119E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08634 -1.00904 -0.98671 -0.89947 -0.83270 Alpha occ. eigenvalues -- -0.76400 -0.71678 -0.62556 -0.60174 -0.58951 Alpha occ. eigenvalues -- -0.52465 -0.52046 -0.50351 -0.48909 -0.48347 Alpha occ. eigenvalues -- -0.44512 -0.42333 -0.39617 -0.39466 -0.31572 Alpha virt. eigenvalues -- -0.02489 0.04205 0.04233 0.09815 0.14380 Alpha virt. eigenvalues -- 0.14661 0.15771 0.17107 0.19254 0.20055 Alpha virt. eigenvalues -- 0.20150 0.21495 0.21785 0.22063 0.22212 Alpha virt. eigenvalues -- 0.22535 0.22716 0.23016 0.23119 0.24259 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08634 -1.00904 -0.98671 -0.89947 -0.83270 1 1 C 1S 0.33454 0.36944 0.17373 -0.28851 0.28477 2 1PX -0.11556 -0.02787 -0.08472 0.07268 0.19095 3 1PY 0.04697 0.06066 -0.11967 0.18966 0.12312 4 1PZ 0.00325 0.00302 -0.00307 0.00799 0.00450 5 2 C 1S 0.35004 0.13659 0.37854 -0.28320 -0.21092 6 1PX -0.00311 0.17994 -0.03896 -0.19248 0.15745 7 1PY 0.11804 0.05477 0.00113 -0.01386 -0.01221 8 1PZ 0.00587 -0.00037 0.00368 0.00395 -0.00124 9 3 C 1S 0.39158 -0.30162 0.30481 0.14478 -0.16545 10 1PX 0.05179 0.18215 0.00261 -0.16574 -0.24521 11 1PY 0.04458 -0.01718 -0.20380 -0.09590 -0.06937 12 1PZ -0.00071 -0.00489 0.00155 0.01135 0.00912 13 4 C 1S 0.39219 -0.30203 -0.30375 -0.14489 -0.16487 14 1PX 0.05161 0.18240 -0.00333 0.16441 -0.24554 15 1PY -0.04434 0.01622 -0.20427 -0.09632 0.07063 16 1PZ 0.00019 0.00533 0.00213 0.01169 -0.00934 17 5 C 1S 0.35065 0.13652 -0.37806 0.28235 -0.21201 18 1PX -0.00355 0.18017 0.03893 0.19285 0.15667 19 1PY -0.11804 -0.05538 0.00077 -0.01436 0.01177 20 1PZ -0.00567 0.00032 0.00336 0.00403 0.00071 21 6 C 1S 0.33465 0.36960 -0.17355 0.28931 0.28368 22 1PX -0.11593 -0.02825 0.08419 -0.07161 0.19068 23 1PY -0.04652 -0.06053 -0.11971 0.18925 -0.12458 24 1PZ -0.00295 -0.00277 -0.00327 0.00826 -0.00459 25 7 H 1S 0.06758 -0.14891 0.09104 0.13933 0.19950 26 8 H 1S 0.09874 0.14318 0.06993 -0.14184 0.19368 27 9 H 1S 0.10955 0.03176 0.17488 -0.11661 -0.08704 28 10 C 1S 0.18845 -0.33417 0.30700 0.34988 0.29585 29 1PX 0.08802 -0.06631 0.11055 0.03660 -0.10934 30 1PY 0.06174 -0.08566 0.00858 0.00940 -0.00981 31 1PZ -0.00409 0.00432 -0.00473 -0.00003 0.00495 32 11 C 1S 0.18903 -0.33467 -0.30651 -0.34850 0.29693 33 1PX 0.08809 -0.06625 -0.11051 -0.03695 -0.10899 34 1PY -0.06207 0.08593 0.00864 0.00942 0.01008 35 1PZ 0.00437 -0.00483 -0.00498 -0.00027 -0.00480 36 12 H 1S 0.10977 0.03157 -0.17472 0.11611 -0.08753 37 13 H 1S 0.09881 0.14327 -0.06989 0.14234 0.19309 38 14 H 1S 0.06286 -0.11394 -0.13931 -0.15492 0.14391 39 15 H 1S 0.06251 -0.11371 0.13925 0.15552 0.14367 40 16 H 1S 0.06768 -0.14895 -0.09065 -0.13835 0.19982 6 7 8 9 10 O O O O O Eigenvalues -- -0.76400 -0.71678 -0.62556 -0.60174 -0.58951 1 1 C 1S -0.09097 -0.23914 0.02935 -0.02969 0.18606 2 1PX -0.10771 -0.08509 0.35255 -0.11591 0.14347 3 1PY -0.20431 0.14382 -0.14219 -0.30516 -0.08167 4 1PZ -0.00739 0.00787 -0.00755 -0.01443 -0.00190 5 2 C 1S 0.27486 0.14263 0.00931 0.07127 -0.17418 6 1PX 0.03764 -0.28505 -0.06467 0.28529 0.02602 7 1PY -0.20834 -0.01852 -0.28387 -0.09723 0.21862 8 1PZ -0.00637 0.00253 -0.00953 -0.01315 0.01554 9 3 C 1S -0.22548 0.19665 0.09909 -0.02642 0.21190 10 1PX 0.03411 0.16250 -0.13819 -0.16930 -0.14927 11 1PY -0.30866 -0.11253 -0.08321 0.26106 -0.08021 12 1PZ -0.00078 -0.01500 -0.00003 0.00233 0.01939 13 4 C 1S -0.22514 -0.19695 0.09958 -0.02524 -0.21218 14 1PX 0.03568 -0.16348 -0.13731 -0.17076 0.14744 15 1PY 0.30882 -0.11115 0.08402 -0.25991 -0.08066 16 1PZ 0.00031 -0.01494 0.00041 -0.00031 0.01961 17 5 C 1S 0.27506 -0.14195 0.00947 0.07109 0.17433 18 1PX 0.03747 0.28526 -0.06499 0.28531 -0.02405 19 1PY 0.20827 -0.01789 0.28388 0.09608 0.21916 20 1PZ 0.00665 0.00189 0.01056 0.01368 0.01632 21 6 C 1S -0.09146 0.23910 0.02930 -0.02919 -0.18593 22 1PX -0.10723 0.08603 0.35315 -0.11458 -0.14463 23 1PY 0.20435 0.14467 0.14071 0.30576 -0.08055 24 1PZ 0.00752 0.00801 0.00831 0.01514 -0.00193 25 7 H 1S 0.07806 -0.21296 -0.18170 0.18017 -0.11129 26 8 H 1S -0.04305 -0.19595 0.26428 0.00808 0.20783 27 9 H 1S 0.25023 0.07910 0.18754 0.08861 -0.24404 28 10 C 1S 0.17217 -0.25559 -0.08892 -0.03183 -0.03275 29 1PX -0.05911 0.21625 0.25796 -0.18694 0.26484 30 1PY -0.17924 0.06711 0.09650 0.28861 0.24877 31 1PZ 0.00374 -0.01592 -0.01736 0.00709 -0.00986 32 11 C 1S 0.17126 0.25620 -0.08990 -0.03187 0.03285 33 1PX -0.05768 -0.21566 0.25831 -0.18728 -0.26347 34 1PY 0.17944 0.06788 -0.09732 -0.28917 0.24838 35 1PZ -0.00445 -0.01627 0.01809 -0.00407 -0.01155 36 12 H 1S 0.25030 -0.07800 0.18755 0.08810 0.24444 37 13 H 1S -0.04346 0.19656 0.26425 0.00864 -0.20817 38 14 H 1S 0.18677 0.16650 -0.10600 -0.19830 0.19182 39 15 H 1S 0.18720 -0.16649 -0.10593 -0.19715 -0.19291 40 16 H 1S 0.07728 0.21303 -0.18260 0.17993 0.11155 11 12 13 14 15 O O O O O Eigenvalues -- -0.52465 -0.52046 -0.50351 -0.48909 -0.48347 1 1 C 1S 0.02879 0.05172 -0.06346 0.00205 0.01586 2 1PX -0.30360 -0.28602 -0.13683 0.00979 0.01231 3 1PY 0.02326 0.07565 0.01468 -0.00115 0.39530 4 1PZ 0.01341 0.00537 0.04293 0.35407 0.00384 5 2 C 1S 0.06616 -0.02413 0.06997 -0.00544 0.07076 6 1PX 0.03010 0.20754 0.10595 -0.00064 -0.19871 7 1PY 0.45349 0.06319 -0.10869 -0.02393 -0.16390 8 1PZ 0.02605 0.00358 0.03771 0.36070 -0.01830 9 3 C 1S 0.04562 -0.05513 0.00846 -0.01332 -0.06465 10 1PX 0.18053 -0.31066 -0.14906 0.02161 0.01612 11 1PY 0.02400 -0.23712 0.04254 -0.01209 -0.17293 12 1PZ 0.00268 0.01080 0.07051 0.40450 -0.01930 13 4 C 1S -0.04322 -0.05656 -0.00877 0.00856 -0.06562 14 1PX -0.16797 -0.31744 0.14852 -0.02374 0.01678 15 1PY 0.01457 0.23907 0.04264 0.00533 0.17332 16 1PZ 0.00369 -0.01642 0.06852 0.40532 -0.00908 17 5 C 1S -0.06563 -0.02717 -0.07026 0.00935 0.06965 18 1PX -0.03619 0.20673 -0.10537 -0.01134 -0.19775 19 1PY 0.45426 -0.04579 -0.10909 -0.01392 0.16838 20 1PZ 0.02770 -0.00779 0.03656 0.36137 -0.00802 21 6 C 1S -0.03059 0.05061 0.06360 -0.00046 0.01573 22 1PX 0.31462 -0.27410 0.13560 -0.01264 0.01351 23 1PY 0.02761 -0.07336 0.01381 -0.03169 -0.39390 24 1PZ 0.01430 -0.00948 0.04256 0.35284 -0.03164 25 7 H 1S 0.09991 -0.18434 0.24252 -0.04058 0.18697 26 8 H 1S -0.18861 -0.18839 -0.13466 0.00029 -0.12320 27 9 H 1S -0.29537 -0.06588 0.10559 0.00599 0.16461 28 10 C 1S 0.02212 0.02396 0.03792 -0.01130 -0.02807 29 1PX -0.15239 0.33281 -0.16777 0.04978 -0.14120 30 1PY -0.03172 0.11917 0.45222 -0.05819 0.29534 31 1PZ 0.01640 -0.02200 0.05180 0.25787 -0.00443 32 11 C 1S -0.02299 0.02280 -0.03790 0.00986 -0.02887 33 1PX 0.13980 0.33909 0.17035 -0.05559 -0.13761 34 1PY -0.02579 -0.12280 0.45110 -0.07783 -0.29032 35 1PZ 0.01589 0.02036 0.04586 0.25920 -0.00985 36 12 H 1S 0.29654 -0.05463 -0.10604 0.00476 0.16631 37 13 H 1S 0.19672 -0.18067 0.13379 -0.01161 -0.12172 38 14 H 1S -0.02295 -0.08453 0.30440 -0.05462 -0.23086 39 15 H 1S 0.02769 -0.08286 -0.30478 0.03725 -0.23376 40 16 H 1S -0.09362 -0.18855 -0.24245 0.05179 0.18295 16 17 18 19 20 O O O O O Eigenvalues -- -0.44512 -0.42333 -0.39617 -0.39466 -0.31572 1 1 C 1S 0.02580 0.01988 0.00129 0.00048 -0.00018 2 1PX 0.29277 -0.06198 -0.00044 0.00046 -0.00171 3 1PY 0.00735 0.27947 -0.02137 -0.00763 0.01630 4 1PZ 0.02198 -0.00281 0.44364 -0.26096 -0.32246 5 2 C 1S 0.02284 -0.02995 -0.00343 0.00452 -0.00103 6 1PX -0.34097 0.11587 0.01005 -0.01879 -0.00327 7 1PY 0.04789 -0.28808 -0.01031 0.04250 0.01136 8 1PZ 0.02920 -0.04434 0.22489 -0.42698 -0.36658 9 3 C 1S 0.06417 0.02301 -0.00120 -0.00283 -0.00170 10 1PX 0.29145 -0.12334 -0.02248 -0.00526 0.00713 11 1PY -0.01207 0.37076 -0.00227 -0.03041 -0.00347 12 1PZ 0.00223 -0.02456 -0.35949 -0.34914 0.23240 13 4 C 1S -0.06387 0.02337 -0.00027 -0.00290 -0.00148 14 1PX -0.29211 -0.12269 0.02314 -0.00675 0.00720 15 1PY -0.01405 -0.37023 0.00008 0.03140 0.00207 16 1PZ -0.00075 0.02380 -0.36049 0.34805 -0.23224 17 5 C 1S -0.02318 -0.03004 0.00380 0.00320 -0.00110 18 1PX 0.34206 0.11424 -0.01127 -0.01530 -0.00310 19 1PY 0.04932 0.28751 -0.01197 -0.04387 -0.01233 20 1PZ 0.02581 0.04686 0.22402 0.42710 0.36632 21 6 C 1S -0.02581 0.02002 -0.00187 0.00056 -0.00045 22 1PX -0.29288 -0.06072 0.00047 -0.00202 -0.00187 23 1PY 0.00681 -0.27940 -0.02135 0.00743 -0.01678 24 1PZ 0.01996 0.00522 0.44327 0.26170 0.32231 25 7 H 1S 0.21007 -0.11731 0.00388 0.00575 -0.00040 26 8 H 1S 0.23232 -0.14952 -0.00234 0.01128 0.00033 27 9 H 1S -0.02409 0.23979 -0.00161 -0.02050 0.00266 28 10 C 1S -0.03785 -0.02453 0.00515 0.00329 0.00176 29 1PX -0.30205 0.02327 -0.02099 -0.02027 0.03059 30 1PY 0.06896 -0.20453 0.01059 0.01028 0.00275 31 1PZ 0.03376 -0.02769 -0.34809 -0.35171 0.45449 32 11 C 1S 0.03746 -0.02488 -0.00483 0.00327 0.00237 33 1PX 0.30269 0.02260 0.01981 -0.01686 0.02943 34 1PY 0.06940 0.20444 0.00464 -0.00464 -0.00790 35 1PZ 0.02951 0.02245 -0.34928 0.35127 -0.45406 36 12 H 1S 0.02573 0.23980 0.00091 -0.02097 0.00302 37 13 H 1S -0.23306 -0.14769 0.00286 0.00966 0.00047 38 14 H 1S 0.07615 0.16835 0.00418 -0.00698 -0.00162 39 15 H 1S -0.07470 0.16859 -0.00637 -0.00887 -0.00122 40 16 H 1S -0.21094 -0.11609 -0.00249 0.00342 -0.00021 21 22 23 24 25 V V V V V Eigenvalues -- -0.02489 0.04205 0.04233 0.09815 0.14380 1 1 C 1S 0.00072 0.00134 0.00181 -0.00455 0.08075 2 1PX 0.00211 -0.00478 0.00239 0.00966 0.01925 3 1PY -0.01599 0.00808 -0.02231 -0.01205 0.29187 4 1PZ 0.33202 -0.24568 0.46836 0.33417 0.00996 5 2 C 1S -0.00264 -0.00575 0.00416 -0.00257 0.06921 6 1PX -0.00173 0.01323 -0.00777 0.00760 -0.08579 7 1PY 0.01312 -0.02154 0.01338 0.01298 0.18435 8 1PZ -0.36699 0.42034 -0.25542 -0.34496 0.01635 9 3 C 1S 0.00218 -0.00042 -0.00188 -0.00083 0.11405 10 1PX -0.01192 -0.01403 -0.01933 0.03106 -0.12062 11 1PY 0.00231 -0.00818 -0.00320 0.00134 0.49754 12 1PZ -0.24594 -0.38031 -0.34785 0.44292 -0.00262 13 4 C 1S -0.00212 0.00028 0.00008 -0.00276 -0.11666 14 1PX 0.01163 0.01407 -0.01952 0.03157 0.11484 15 1PY 0.00030 -0.00929 0.00306 -0.00108 0.49508 16 1PZ -0.24591 -0.36751 0.36124 -0.44279 -0.00334 17 5 C 1S 0.00290 0.00469 0.00317 -0.00312 -0.06622 18 1PX 0.00162 -0.01203 -0.00671 0.00783 0.07868 19 1PY 0.01438 -0.02284 -0.01294 -0.01419 0.18198 20 1PZ -0.36712 0.42933 0.24006 0.34479 0.01688 21 6 C 1S -0.00102 -0.00117 0.00249 -0.00377 -0.08061 22 1PX -0.00228 0.00522 0.00257 0.01005 -0.02100 23 1PY -0.01674 0.00933 0.02240 0.01172 0.29232 24 1PZ 0.33190 -0.26244 -0.45912 -0.33414 0.01001 25 7 H 1S 0.00054 0.00422 0.00053 -0.00095 -0.09391 26 8 H 1S -0.00002 -0.00353 -0.00074 -0.00277 0.07791 27 9 H 1S -0.00111 -0.00231 -0.00513 0.00445 0.19839 28 10 C 1S 0.00067 -0.00130 -0.00226 0.00907 0.01449 29 1PX 0.03064 0.02156 0.01612 -0.00682 0.01303 30 1PY 0.00038 -0.00024 -0.00184 0.00578 0.10452 31 1PZ 0.43925 0.34235 0.30419 -0.26757 0.00441 32 11 C 1S -0.00113 0.00136 -0.00232 0.00949 -0.01562 33 1PX -0.02985 -0.01983 0.01570 -0.00530 -0.01539 34 1PY 0.00485 0.00299 -0.00112 -0.00322 0.10514 35 1PZ 0.43948 0.33135 -0.31638 0.26761 0.00170 36 12 H 1S 0.00125 0.00303 -0.00475 0.00522 -0.19879 37 13 H 1S 0.00007 0.00317 -0.00140 -0.00320 -0.07469 38 14 H 1S -0.00125 0.00170 0.00159 -0.00279 -0.15347 39 15 H 1S 0.00106 -0.00224 0.00076 -0.00158 0.15437 40 16 H 1S -0.00014 -0.00364 -0.00004 -0.00003 0.09127 26 27 28 29 30 V V V V V Eigenvalues -- 0.14661 0.15771 0.17107 0.19254 0.20055 1 1 C 1S 0.01100 -0.18185 0.15365 -0.17625 -0.34055 2 1PX 0.12830 0.03536 0.12027 0.35914 0.15586 3 1PY 0.01920 -0.36537 0.37303 0.11213 0.03252 4 1PZ -0.00514 -0.01720 0.01725 -0.00252 -0.00035 5 2 C 1S -0.17083 -0.11748 -0.15554 0.27791 0.21218 6 1PX 0.39168 0.16399 0.36002 0.15946 0.21243 7 1PY -0.14979 -0.12298 -0.02910 0.28430 0.10495 8 1PZ -0.00619 -0.00603 -0.00998 0.01520 0.00328 9 3 C 1S 0.15795 0.38199 0.19811 -0.19013 -0.22285 10 1PX 0.39853 0.17075 0.25954 0.01466 0.22936 11 1PY -0.11386 0.27553 -0.14058 0.12211 0.06997 12 1PZ -0.03439 -0.00620 -0.00703 -0.00912 -0.00962 13 4 C 1S 0.15684 -0.38130 -0.19739 -0.18972 0.22647 14 1PX 0.40142 -0.16957 -0.25997 0.01330 -0.23275 15 1PY 0.12110 0.27663 -0.13919 -0.12232 0.07303 16 1PZ 0.03445 -0.00424 -0.00645 0.00981 -0.01143 17 5 C 1S -0.17249 0.11818 0.15448 0.27752 -0.20981 18 1PX 0.39375 -0.16270 -0.36083 0.15715 -0.21207 19 1PY 0.15296 -0.12280 -0.02699 -0.28348 0.10750 20 1PZ 0.00520 -0.00608 -0.00845 -0.01574 0.00366 21 6 C 1S 0.00935 0.18151 -0.15287 -0.17605 0.34296 22 1PX 0.12761 -0.03504 -0.12043 0.35761 -0.15291 23 1PY -0.01347 -0.36553 0.37395 -0.11063 0.03421 24 1PZ 0.00601 -0.01744 0.01673 0.00262 0.00026 25 7 H 1S 0.13887 0.01078 0.10593 -0.11233 0.05252 26 8 H 1S -0.16705 -0.07674 -0.07786 -0.13175 0.15659 27 9 H 1S -0.00418 -0.03586 0.13260 0.06764 -0.06904 28 10 C 1S 0.05403 -0.06438 -0.03884 0.12385 0.16790 29 1PX 0.15113 -0.03528 0.01827 0.07645 0.25749 30 1PY 0.01314 0.02003 -0.05349 0.17272 0.13740 31 1PZ -0.00201 0.00025 -0.00459 0.00013 -0.01486 32 11 C 1S 0.05346 0.06414 0.03846 0.12332 -0.16951 33 1PX 0.15083 0.03513 -0.01907 0.07464 -0.26134 34 1PY -0.01197 0.01996 -0.05293 -0.17333 0.14268 35 1PZ 0.00091 -0.00163 -0.00368 0.00157 -0.01551 36 12 H 1S -0.00816 0.03547 -0.13307 0.06674 0.06509 37 13 H 1S -0.16849 0.07544 0.07839 -0.13203 -0.16159 38 14 H 1S -0.05821 -0.11127 0.03987 0.09138 -0.00908 39 15 H 1S -0.05576 0.11133 -0.04013 0.09068 0.00643 40 16 H 1S 0.14067 -0.01088 -0.10576 -0.11298 -0.05332 31 32 33 34 35 V V V V V Eigenvalues -- 0.20150 0.21495 0.21785 0.22063 0.22212 1 1 C 1S -0.13317 0.30388 -0.08862 -0.08008 -0.08982 2 1PX -0.24214 0.04552 0.07152 0.01801 -0.25731 3 1PY 0.07043 -0.11259 0.03618 0.07086 -0.09896 4 1PZ 0.00527 -0.00524 0.00177 0.00224 -0.00234 5 2 C 1S -0.17828 -0.12778 -0.09146 0.24048 -0.24892 6 1PX -0.03645 -0.18291 0.09716 -0.03150 -0.06936 7 1PY 0.10778 -0.07455 0.31055 -0.10866 0.15978 8 1PZ 0.00794 -0.00058 0.00968 -0.00276 0.00697 9 3 C 1S -0.19172 -0.19869 0.12258 -0.12412 -0.00352 10 1PX 0.19992 0.23425 -0.15987 -0.05135 0.04446 11 1PY 0.12667 0.12663 -0.09628 0.14041 0.04845 12 1PZ -0.01725 -0.00685 0.00701 0.00411 -0.00076 13 4 C 1S -0.18996 0.19801 0.12027 -0.12419 0.01234 14 1PX 0.19547 -0.23376 -0.15773 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0.16077 0.31772 0.22185 -0.20273 35 1PZ 0.01168 -0.01840 -0.00465 0.01553 -0.01004 36 12 H 1S 0.24349 -0.02212 0.35368 -0.28316 -0.30124 37 13 H 1S 0.33320 0.30979 0.01479 0.06478 -0.21241 38 14 H 1S 0.05269 -0.07078 -0.25653 -0.19924 0.21681 39 15 H 1S 0.05203 0.06589 -0.25438 -0.20952 -0.21595 40 16 H 1S 0.07787 -0.11796 0.15672 0.32806 -0.25444 36 37 38 39 40 V V V V V Eigenvalues -- 0.22535 0.22716 0.23016 0.23119 0.24259 1 1 C 1S -0.24564 0.05739 -0.06239 0.18509 -0.04284 2 1PX -0.09050 -0.34914 -0.11976 0.01835 0.11924 3 1PY 0.19937 0.17779 -0.07579 -0.14421 -0.00962 4 1PZ 0.00949 0.01038 -0.00210 -0.00748 -0.00113 5 2 C 1S 0.10785 -0.02210 -0.20533 -0.08376 0.10604 6 1PX 0.19859 -0.05437 0.01873 -0.17165 0.01064 7 1PY -0.09399 -0.33458 0.14284 -0.00787 0.08663 8 1PZ -0.00578 -0.01296 0.00401 0.00430 0.00268 9 3 C 1S 0.10217 0.02947 -0.08623 -0.14457 0.00734 10 1PX 0.03257 0.10850 0.09747 0.10409 -0.20874 11 1PY -0.06575 0.05504 -0.23334 0.13973 -0.06848 12 1PZ -0.00423 -0.00239 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0.20618 0.06882 0.07594 0.38521 0.39620 33 1PX -0.21675 -0.08446 0.11150 0.02261 -0.15219 34 1PY 0.08487 0.09484 0.33059 0.10107 -0.00068 35 1PZ -0.01433 -0.00758 0.00340 -0.00230 -0.01112 36 12 H 1S -0.13333 0.27015 -0.24091 0.05773 0.01350 37 13 H 1S 0.30038 -0.29904 -0.09957 -0.18584 0.05565 38 14 H 1S -0.21096 -0.13789 -0.33798 -0.35689 -0.25178 39 15 H 1S -0.19481 0.14186 0.34683 -0.35062 0.25573 40 16 H 1S -0.26476 -0.09105 0.16888 -0.18812 -0.40614 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10717 2 1PX 0.06409 1.04543 3 1PY -0.02562 -0.03487 0.99092 4 1PZ -0.00193 -0.00203 0.00027 0.99464 5 2 C 1S 0.31786 -0.44457 -0.24841 -0.00835 1.11382 6 1PX 0.42697 -0.41936 -0.32241 0.00260 -0.01222 7 1PY 0.27028 -0.32657 -0.06885 -0.03981 -0.06497 8 1PZ 0.00593 0.00156 -0.03949 0.92026 -0.00378 9 3 C 1S -0.00155 0.01881 0.00025 0.00019 0.26913 10 1PX -0.00355 0.01931 0.00923 0.00201 0.41657 11 1PY 0.00189 -0.01992 0.00592 0.00145 -0.20915 12 1PZ 0.00064 -0.00308 -0.00085 0.00601 -0.01909 13 4 C 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0.05381 -0.00252 39 15 H 1S 0.01916 -0.01211 0.00028 -0.00832 0.01770 40 16 H 1S -0.00560 0.00431 0.00119 -0.01740 0.00041 11 12 13 14 15 11 1PY 0.94897 12 1PZ -0.00111 0.95136 13 4 C 1S 0.47296 -0.00008 1.08936 14 1PX -0.00674 -0.00336 0.00949 0.94783 15 1PY -0.66019 0.00287 -0.01445 -0.00316 0.94914 16 1PZ 0.00470 0.24588 0.00139 0.00094 -0.00119 17 5 C 1S -0.01683 0.00037 0.26926 0.41740 0.20784 18 1PX 0.03258 -0.00148 -0.42009 -0.51042 -0.29542 19 1PY 0.02657 -0.00235 -0.23443 -0.31746 -0.06902 20 1PZ 0.00224 0.00733 -0.01704 -0.03005 -0.01159 21 6 C 1S -0.00465 0.00130 -0.00155 -0.00361 -0.00188 22 1PX 0.00949 -0.00001 0.01879 0.01939 0.01985 23 1PY -0.01513 0.00214 -0.00028 -0.00927 0.00587 24 1PZ -0.00495 -0.05939 -0.00011 -0.00171 0.00169 25 7 H 1S 0.01827 0.00167 -0.01745 0.00051 0.02379 26 8 H 1S -0.03243 -0.00372 0.00574 0.00668 0.00078 27 9 H 1S 0.00236 -0.00079 0.03964 -0.00247 -0.06030 28 10 C 1S -0.26494 0.01707 -0.01296 0.00331 0.01639 29 1PX -0.32810 0.07209 -0.00520 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0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84921 37 13 H 1S 0.00000 0.85381 38 14 H 1S 0.00000 0.00000 0.84366 39 15 H 1S 0.00000 0.00000 0.00000 0.84360 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84161 Gross orbital populations: 1 1 1 C 1S 1.10717 2 1PX 1.04543 3 1PY 0.99092 4 1PZ 0.99464 5 2 C 1S 1.11382 6 1PX 0.97903 7 1PY 1.07016 8 1PZ 1.00651 9 3 C 1S 1.08938 10 1PX 0.94772 11 1PY 0.94897 12 1PZ 0.95136 13 4 C 1S 1.08936 14 1PX 0.94783 15 1PY 0.94914 16 1PZ 0.95162 17 5 C 1S 1.11383 18 1PX 0.97902 19 1PY 1.07020 20 1PZ 1.00628 21 6 C 1S 1.10712 22 1PX 1.04559 23 1PY 0.99071 24 1PZ 0.99485 25 7 H 1S 0.84175 26 8 H 1S 0.85392 27 9 H 1S 0.84919 28 10 C 1S 1.12366 29 1PX 1.07533 30 1PY 1.11936 31 1PZ 1.04817 32 11 C 1S 1.12385 33 1PX 1.07580 34 1PY 1.11877 35 1PZ 1.04768 36 12 H 1S 0.84921 37 13 H 1S 0.85381 38 14 H 1S 0.84366 39 15 H 1S 0.84360 40 16 H 1S 0.84161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169518 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937421 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937950 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169334 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138264 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841746 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853916 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849188 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366514 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366109 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849207 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.853814 0.000000 0.000000 0.000000 14 H 0.000000 0.843658 0.000000 0.000000 15 H 0.000000 0.000000 0.843599 0.000000 16 H 0.000000 0.000000 0.000000 0.841611 Mulliken charges: 1 1 C -0.138148 2 C -0.169518 3 C 0.062579 4 C 0.062050 5 C -0.169334 6 C -0.138264 7 H 0.158254 8 H 0.146084 9 H 0.150812 10 C -0.366514 11 C -0.366109 12 H 0.150793 13 H 0.146186 14 H 0.156342 15 H 0.156401 16 H 0.158389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007935 2 C -0.018706 3 C 0.062579 4 C 0.062050 5 C -0.018542 6 C 0.007922 10 C -0.051859 11 C -0.051378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2427 Y= 0.0020 Z= 0.0060 Tot= 0.2428 N-N= 1.866629734412D+02 E-N=-3.231283823490D+02 KE=-2.480686469532D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086343 -1.081337 2 O -1.009039 -0.999799 3 O -0.986709 -0.982558 4 O -0.899471 -0.888623 5 O -0.832696 -0.832052 6 O -0.763998 -0.752272 7 O -0.716780 -0.712695 8 O -0.625564 -0.604366 9 O -0.601739 -0.555843 10 O -0.589506 -0.589964 11 O -0.524654 -0.506019 12 O -0.520462 -0.476549 13 O -0.503510 -0.506055 14 O -0.489094 -0.472966 15 O -0.483474 -0.467932 16 O -0.445115 -0.422797 17 O -0.423328 -0.419361 18 O -0.396167 -0.399769 19 O -0.394663 -0.394832 20 O -0.315723 -0.337645 21 V -0.024887 -0.290964 22 V 0.042054 -0.252214 23 V 0.042333 -0.247917 24 V 0.098147 -0.215799 25 V 0.143799 -0.196694 26 V 0.146611 -0.192321 27 V 0.157708 -0.207657 28 V 0.171065 -0.177417 29 V 0.192538 -0.180462 30 V 0.200546 -0.189188 31 V 0.201503 -0.206730 32 V 0.214950 -0.188652 33 V 0.217851 -0.200717 34 V 0.220632 -0.217923 35 V 0.222122 -0.214368 36 V 0.225348 -0.214573 37 V 0.227161 -0.182187 38 V 0.230159 -0.198195 39 V 0.231190 -0.221951 40 V 0.242591 -0.220002 Total kinetic energy from orbitals=-2.480686469532D+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 0.000086334 -0.000354603 -0.000078261 2 6 0.000379628 0.000008089 0.000302788 3 6 -0.000648339 -0.000224975 -0.000195779 4 6 -0.000206797 0.000208446 0.000297049 5 6 0.000242251 0.000292466 -0.000147584 6 6 -0.000182348 0.000028726 0.000218593 7 1 -0.000042771 0.000229323 -0.000698806 8 1 -0.000130235 0.000084573 -0.000023297 9 1 -0.000131014 0.000041926 -0.000212900 10 6 0.000420378 -0.000420278 0.001262196 11 6 -0.000866535 0.000747832 -0.000591280 12 1 0.000017827 -0.000202310 0.000032272 13 1 0.000011066 -0.000003871 -0.000063761 14 1 0.000197116 -0.000458681 0.000310718 15 1 0.000229004 0.000285395 -0.000469421 16 1 0.000624434 -0.000262058 0.000057471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262196 RMS 0.000375086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515865 RMS 0.000199461 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01042 0.01455 0.01595 0.01774 0.01852 Eigenvalues --- 0.01998 0.02075 0.02182 0.02433 0.02835 Eigenvalues --- 0.02836 0.02837 0.02838 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22408 0.24417 0.24998 Eigenvalues --- 0.25000 0.32890 0.34052 0.34766 0.34817 Eigenvalues --- 0.34931 0.34986 0.35070 0.35912 0.35940 Eigenvalues --- 0.35961 0.35962 0.36624 0.53104 0.54817 Eigenvalues --- 0.56413 0.56446 RFO step: Lambda=-5.03149274D-05 EMin= 1.04201636D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00501179 RMS(Int)= 0.00004833 Iteration 2 RMS(Cart)= 0.00004171 RMS(Int)= 0.00002180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54524 -0.00016 0.00000 -0.00030 -0.00030 2.54494 R2 2.75558 0.00009 0.00000 0.00023 0.00023 2.75581 R3 2.05787 -0.00012 0.00000 -0.00034 -0.00034 2.05754 R4 2.78429 0.00006 0.00000 0.00017 0.00017 2.78446 R5 2.05973 -0.00001 0.00000 -0.00004 -0.00004 2.05970 R6 2.81016 0.00019 0.00000 0.00057 0.00057 2.81073 R7 2.53898 -0.00044 0.00000 -0.00079 -0.00079 2.53819 R8 2.78389 0.00020 0.00000 0.00058 0.00058 2.78447 R9 2.53869 -0.00004 0.00000 -0.00008 -0.00008 2.53861 R10 2.54506 0.00003 0.00000 0.00005 0.00005 2.54511 R11 2.06057 -0.00019 0.00000 -0.00055 -0.00055 2.06002 R12 2.05697 0.00004 0.00000 0.00012 0.00012 2.05709 R13 2.04142 -0.00021 0.00000 -0.00058 -0.00058 2.04084 R14 2.04142 -0.00038 0.00000 -0.00107 -0.00107 2.04036 R15 2.04175 -0.00042 0.00000 -0.00117 -0.00117 2.04058 R16 2.04220 -0.00047 0.00000 -0.00130 -0.00130 2.04090 A1 2.10726 -0.00012 0.00000 -0.00064 -0.00064 2.10662 A2 2.12892 0.00005 0.00000 0.00024 0.00024 2.12916 A3 2.04701 0.00007 0.00000 0.00040 0.00040 2.04740 A4 2.13112 0.00006 0.00000 0.00022 0.00021 2.13133 A5 2.12111 -0.00004 0.00000 -0.00013 -0.00015 2.12096 A6 2.03088 -0.00001 0.00000 0.00002 0.00001 2.03088 A7 2.04343 0.00011 0.00000 0.00043 0.00044 2.04387 A8 2.09715 -0.00004 0.00000 -0.00015 -0.00015 2.09700 A9 2.14259 -0.00007 0.00000 -0.00029 -0.00029 2.14230 A10 2.04468 -0.00016 0.00000 -0.00057 -0.00058 2.04410 A11 2.14225 -0.00002 0.00000 -0.00007 -0.00008 2.14218 A12 2.09621 0.00017 0.00000 0.00069 0.00069 2.09689 A13 2.13186 -0.00008 0.00000 -0.00032 -0.00032 2.13154 A14 2.03023 0.00009 0.00000 0.00048 0.00048 2.03071 A15 2.12107 -0.00001 0.00000 -0.00015 -0.00015 2.12092 A16 2.10495 0.00019 0.00000 0.00084 0.00084 2.10579 A17 2.04828 -0.00012 0.00000 -0.00054 -0.00054 2.04774 A18 2.12996 -0.00008 0.00000 -0.00030 -0.00030 2.12965 A19 2.16168 -0.00025 0.00000 -0.00147 -0.00155 2.16012 A20 2.15602 -0.00025 0.00000 -0.00147 -0.00155 2.15448 A21 1.96534 0.00051 0.00000 0.00332 0.00324 1.96857 A22 2.15347 0.00005 0.00000 0.00037 0.00030 2.15378 A23 2.16189 -0.00032 0.00000 -0.00191 -0.00198 2.15991 A24 1.96771 0.00028 0.00000 0.00185 0.00178 1.96948 D1 -0.00751 0.00007 0.00000 0.00347 0.00347 -0.00405 D2 -3.13489 -0.00012 0.00000 -0.00636 -0.00636 -3.14124 D3 3.13107 0.00012 0.00000 0.00628 0.00628 3.13735 D4 0.00370 -0.00007 0.00000 -0.00354 -0.00354 0.00016 D5 -0.02286 -0.00003 0.00000 -0.00218 -0.00218 -0.02503 D6 3.11765 0.00000 0.00000 -0.00069 -0.00069 3.11696 D7 3.12161 -0.00008 0.00000 -0.00487 -0.00487 3.11674 D8 -0.02107 -0.00005 0.00000 -0.00338 -0.00338 -0.02445 D9 0.06287 -0.00005 0.00000 -0.00217 -0.00217 0.06070 D10 -3.07476 -0.00003 0.00000 -0.00086 -0.00086 -3.07563 D11 -3.09225 0.00013 0.00000 0.00717 0.00717 -3.08507 D12 0.05330 0.00015 0.00000 0.00848 0.00848 0.06178 D13 -0.08677 0.00000 0.00000 -0.00031 -0.00031 -0.08708 D14 3.04425 0.00008 0.00000 0.00465 0.00465 3.04890 D15 3.05076 -0.00002 0.00000 -0.00165 -0.00165 3.04911 D16 -0.10141 0.00006 0.00000 0.00330 0.00330 -0.09810 D17 3.11516 0.00049 0.00000 0.01705 0.01705 3.13221 D18 -0.00658 -0.00023 0.00000 -0.00827 -0.00827 -0.01485 D19 -0.02224 0.00052 0.00000 0.01843 0.01843 -0.00381 D20 3.13919 -0.00020 0.00000 -0.00689 -0.00689 3.13231 D21 0.06170 0.00003 0.00000 0.00152 0.00152 0.06323 D22 -3.08705 0.00004 0.00000 0.00229 0.00229 -3.08476 D23 -3.06961 -0.00004 0.00000 -0.00329 -0.00329 -3.07290 D24 0.06483 -0.00003 0.00000 -0.00253 -0.00253 0.06230 D25 -3.13250 -0.00037 0.00000 -0.01434 -0.01434 3.13634 D26 -0.00869 0.00029 0.00000 0.00919 0.00919 0.00050 D27 -0.00178 -0.00030 0.00000 -0.00925 -0.00925 -0.01103 D28 3.12203 0.00037 0.00000 0.01428 0.01428 3.13631 D29 -0.00626 -0.00003 0.00000 -0.00040 -0.00040 -0.00666 D30 3.13647 -0.00006 0.00000 -0.00196 -0.00196 3.13452 D31 -3.14032 -0.00003 0.00000 -0.00120 -0.00120 -3.14153 D32 0.00241 -0.00007 0.00000 -0.00276 -0.00276 -0.00035 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.024264 0.001800 NO RMS Displacement 0.005015 0.001200 NO Predicted change in Energy=-2.520493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721119 -1.208897 -0.545799 2 6 0 1.628684 -1.548366 0.164843 3 6 0 0.827147 -0.549966 0.894128 4 6 0 1.227237 0.875483 0.751620 5 6 0 2.455293 1.155180 -0.013094 6 6 0 3.155298 0.181006 -0.625370 7 1 0 -0.830967 -0.261236 2.217050 8 1 0 3.314177 -1.948876 -1.080781 9 1 0 1.292411 -2.582853 0.233660 10 6 0 -0.210460 -0.941026 1.652087 11 6 0 0.516821 1.885765 1.280105 12 1 0 2.766910 2.198598 -0.063373 13 1 0 4.058790 0.390464 -1.195288 14 1 0 0.799745 2.923728 1.187275 15 1 0 -0.515780 -1.971343 1.756966 16 1 0 -0.392723 1.748115 1.845942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346724 0.000000 3 C 2.468747 1.473473 0.000000 4 C 2.873956 2.525968 1.487375 0.000000 5 C 2.437888 2.832685 2.526150 1.473479 0.000000 6 C 1.458311 2.438383 2.874627 2.468971 1.346813 7 H 4.598773 3.452266 2.140754 2.770527 4.216549 8 H 1.088803 2.133746 3.470235 3.961062 3.393052 9 H 2.129910 1.089944 2.187537 3.497516 3.922508 10 C 3.673774 2.441968 1.343152 2.485462 3.777982 11 C 4.215423 3.778003 2.485571 1.343375 2.442087 12 H 3.441780 3.922675 3.497727 2.187565 1.090117 13 H 2.183839 3.393292 3.961513 3.470358 2.133911 14 H 4.875840 4.661774 3.486149 2.137253 2.703606 15 H 4.044944 2.704162 2.137348 3.486151 4.662139 16 H 4.915319 4.216511 2.770416 2.140863 3.452359 6 7 8 9 10 6 C 0.000000 7 H 4.915815 0.000000 8 H 2.183813 5.559319 0.000000 9 H 3.441975 3.719203 2.493435 0.000000 10 C 4.215933 1.079966 4.572460 2.639347 0.000000 11 C 3.674044 2.702594 5.301269 4.654582 2.942458 12 H 2.130109 4.918926 4.305364 5.012449 4.654544 13 H 1.088567 5.998207 2.457656 4.305271 5.301595 14 H 4.044359 3.723393 5.933693 5.610217 4.021553 15 H 4.876981 1.798746 4.766748 2.442122 1.079710 16 H 4.599094 2.089802 5.997879 4.918984 2.702273 11 12 13 14 15 11 C 0.000000 12 H 2.639261 0.000000 13 H 4.572640 2.493899 0.000000 14 H 1.079829 2.441245 4.766068 0.000000 15 H 4.021312 5.610535 5.934697 5.100674 0.000000 16 H 1.079995 3.719100 5.559520 1.799413 3.722557 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 1.847670 -0.728840 -0.032609 2 6 0 0.689414 -1.415780 -0.047569 3 6 0 -0.620749 -0.743583 0.004842 4 6 0 -0.620176 0.743763 -0.004435 5 6 0 0.690312 1.415261 0.048947 6 6 0 1.848476 0.728039 0.031995 7 1 0 -2.738376 -1.038159 0.113053 8 1 0 2.814772 -1.227826 -0.067512 9 1 0 0.673183 -2.504556 -0.095315 10 6 0 -1.749407 -1.469299 0.064226 11 6 0 -1.748498 1.470323 -0.064911 12 1 0 0.674431 2.504203 0.096981 13 1 0 2.815776 1.226256 0.064986 14 1 0 -1.760832 2.550079 -0.067539 15 1 0 -1.763383 -2.548918 0.063245 16 1 0 -2.737829 1.039617 -0.110810 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2160659 2.3559968 1.3616065 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 186.6713354532 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Xyl_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000006 -0.000662 Ang= 0.08 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) = 0.872963588532E-01 A.U. after 12 cycles NFock= 11 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 0.000068442 -0.000084414 -0.000129489 2 6 -0.000041630 0.000058581 -0.000057822 3 6 0.000145709 0.000035424 -0.000261957 4 6 0.000203732 -0.000000819 0.000202884 5 6 -0.000048055 0.000044281 -0.000191219 6 6 -0.000101124 0.000022552 0.000139285 7 1 0.000162855 0.000105117 0.000035268 8 1 -0.000005193 0.000039386 0.000034988 9 1 0.000018365 -0.000013354 0.000047224 10 6 -0.000785192 -0.000202210 -0.000074112 11 6 0.000198032 0.000307713 0.000547051 12 1 -0.000024989 -0.000068913 -0.000001228 13 1 0.000052080 -0.000003533 0.000011723 14 1 -0.000087557 -0.000138025 -0.000216470 15 1 0.000308944 -0.000003021 0.000138751 16 1 -0.000064421 -0.000098767 -0.000224876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785192 RMS 0.000187265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327628 RMS 0.000090715 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.71D-05 DEPred=-2.52D-05 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 5.0454D-01 1.2386D-01 Trust test= 6.79D-01 RLast= 4.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01042 0.01438 0.01623 0.01721 0.01852 Eigenvalues --- 0.02011 0.02072 0.02186 0.02435 0.02648 Eigenvalues --- 0.02836 0.02837 0.04385 0.15139 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.21892 0.22413 0.24380 0.24997 Eigenvalues --- 0.25000 0.32809 0.34061 0.34667 0.34817 Eigenvalues --- 0.34905 0.34982 0.35072 0.35454 0.35931 Eigenvalues --- 0.35957 0.35967 0.36619 0.53125 0.54809 Eigenvalues --- 0.56444 0.56957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.03079678D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75667 0.24333 Iteration 1 RMS(Cart)= 0.00140343 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54494 0.00003 0.00007 -0.00006 0.00001 2.54495 R2 2.75581 -0.00001 -0.00006 0.00004 -0.00001 2.75580 R3 2.05754 -0.00005 0.00008 -0.00021 -0.00013 2.05741 R4 2.78446 0.00002 -0.00004 0.00011 0.00007 2.78453 R5 2.05970 0.00001 0.00001 0.00001 0.00002 2.05971 R6 2.81073 0.00008 -0.00014 0.00039 0.00025 2.81099 R7 2.53819 0.00033 0.00019 0.00018 0.00037 2.53856 R8 2.78447 -0.00002 -0.00014 0.00015 0.00001 2.78448 R9 2.53861 0.00007 0.00002 0.00007 0.00009 2.53870 R10 2.54511 -0.00006 -0.00001 -0.00007 -0.00008 2.54502 R11 2.06002 -0.00007 0.00013 -0.00034 -0.00021 2.05981 R12 2.05709 0.00004 -0.00003 0.00012 0.00009 2.05718 R13 2.04084 -0.00001 0.00014 -0.00021 -0.00007 2.04077 R14 2.04036 -0.00007 0.00026 -0.00051 -0.00025 2.04011 R15 2.04058 -0.00014 0.00028 -0.00068 -0.00039 2.04019 R16 2.04090 -0.00005 0.00032 -0.00054 -0.00023 2.04067 A1 2.10662 -0.00006 0.00015 -0.00041 -0.00026 2.10636 A2 2.12916 0.00004 -0.00006 0.00025 0.00019 2.12935 A3 2.04740 0.00002 -0.00010 0.00016 0.00007 2.04747 A4 2.13133 0.00002 -0.00005 0.00020 0.00015 2.13148 A5 2.12096 0.00000 0.00004 -0.00007 -0.00004 2.12093 A6 2.03088 -0.00002 0.00000 -0.00012 -0.00011 2.03077 A7 2.04387 -0.00001 -0.00011 0.00018 0.00008 2.04395 A8 2.09700 0.00000 0.00004 -0.00010 -0.00006 2.09694 A9 2.14230 0.00001 0.00007 -0.00010 -0.00003 2.14227 A10 2.04410 -0.00003 0.00014 -0.00022 -0.00008 2.04402 A11 2.14218 0.00002 0.00002 0.00001 0.00002 2.14220 A12 2.09689 0.00000 -0.00017 0.00021 0.00004 2.09694 A13 2.13154 0.00001 0.00008 -0.00005 0.00003 2.13157 A14 2.03071 -0.00001 -0.00012 0.00013 0.00001 2.03072 A15 2.12092 -0.00001 0.00004 -0.00007 -0.00003 2.12088 A16 2.10579 0.00006 -0.00021 0.00049 0.00028 2.10607 A17 2.04774 -0.00004 0.00013 -0.00031 -0.00018 2.04756 A18 2.12965 -0.00003 0.00007 -0.00017 -0.00010 2.12955 A19 2.16012 -0.00012 0.00038 -0.00109 -0.00070 2.15943 A20 2.15448 -0.00009 0.00038 -0.00095 -0.00056 2.15392 A21 1.96857 0.00021 -0.00079 0.00204 0.00126 1.96984 A22 2.15378 -0.00003 -0.00007 -0.00004 -0.00010 2.15367 A23 2.15991 -0.00011 0.00048 -0.00119 -0.00070 2.15922 A24 1.96948 0.00014 -0.00043 0.00123 0.00081 1.97029 D1 -0.00405 -0.00001 -0.00084 0.00096 0.00011 -0.00393 D2 -3.14124 0.00003 0.00155 -0.00104 0.00051 -3.14073 D3 3.13735 -0.00003 -0.00153 0.00123 -0.00030 3.13706 D4 0.00016 0.00001 0.00086 -0.00076 0.00010 0.00026 D5 -0.02503 -0.00001 0.00053 -0.00077 -0.00024 -0.02527 D6 3.11696 -0.00001 0.00017 -0.00033 -0.00016 3.11679 D7 3.11674 0.00001 0.00118 -0.00103 0.00015 3.11689 D8 -0.02445 0.00001 0.00082 -0.00060 0.00023 -0.02422 D9 0.06070 -0.00002 0.00053 -0.00197 -0.00144 0.05926 D10 -3.07563 0.00003 0.00021 0.00108 0.00129 -3.07434 D11 -3.08507 -0.00005 -0.00175 -0.00008 -0.00182 -3.08689 D12 0.06178 0.00000 -0.00206 0.00298 0.00091 0.06269 D13 -0.08708 0.00006 0.00008 0.00270 0.00278 -0.08430 D14 3.04890 -0.00001 -0.00113 0.00127 0.00014 3.04904 D15 3.04911 0.00000 0.00040 -0.00044 -0.00003 3.04907 D16 -0.09810 -0.00007 -0.00080 -0.00187 -0.00267 -0.10078 D17 3.13221 -0.00013 -0.00415 0.00168 -0.00247 3.12974 D18 -0.01485 0.00022 0.00201 0.00261 0.00463 -0.01023 D19 -0.00381 -0.00007 -0.00448 0.00491 0.00042 -0.00339 D20 3.13231 0.00028 0.00168 0.00584 0.00752 3.13983 D21 0.06323 -0.00007 -0.00037 -0.00268 -0.00305 0.06018 D22 -3.08476 -0.00003 -0.00056 -0.00079 -0.00135 -3.08611 D23 -3.07290 -0.00001 0.00080 -0.00128 -0.00048 -3.07338 D24 0.06230 0.00004 0.00062 0.00060 0.00122 0.06352 D25 3.13634 0.00022 0.00349 0.00178 0.00527 -3.14157 D26 0.00050 -0.00015 -0.00224 -0.00025 -0.00249 -0.00199 D27 -0.01103 0.00015 0.00225 0.00031 0.00256 -0.00848 D28 3.13631 -0.00022 -0.00347 -0.00173 -0.00521 3.13110 D29 -0.00666 0.00005 0.00010 0.00167 0.00177 -0.00489 D30 3.13452 0.00005 0.00048 0.00122 0.00169 3.13621 D31 -3.14153 0.00000 0.00029 -0.00031 -0.00002 -3.14154 D32 -0.00035 0.00001 0.00067 -0.00076 -0.00009 -0.00045 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.005152 0.001800 NO RMS Displacement 0.001404 0.001200 NO Predicted change in Energy=-4.239803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720774 -1.208927 -0.546260 2 6 0 1.627822 -1.548158 0.163712 3 6 0 0.826123 -0.549767 0.892908 4 6 0 1.227776 0.875608 0.752671 5 6 0 2.455325 1.155201 -0.012905 6 6 0 3.155317 0.180906 -0.624909 7 1 0 -0.830061 -0.261019 2.217842 8 1 0 3.314081 -1.948836 -1.080919 9 1 0 1.291352 -2.582601 0.232365 10 6 0 -0.211232 -0.941072 1.651430 11 6 0 0.517555 1.885970 1.281381 12 1 0 2.767455 2.198374 -0.062679 13 1 0 4.059313 0.390234 -1.194167 14 1 0 0.799107 2.923870 1.186135 15 1 0 -0.513054 -1.971941 1.759634 16 1 0 -0.393949 1.747934 1.843732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346730 0.000000 3 C 2.468886 1.473510 0.000000 4 C 2.874291 2.526173 1.487509 0.000000 5 C 2.438038 2.832685 2.526205 1.473484 0.000000 6 C 1.458304 2.438202 2.874508 2.468957 1.346769 7 H 4.598610 3.452154 2.140508 2.770080 4.216121 8 H 1.088733 2.133804 3.470349 3.961339 3.393105 9 H 2.129903 1.089954 2.187503 3.497709 3.922519 10 C 3.673996 2.442126 1.343347 2.485727 3.778214 11 C 4.215784 3.778242 2.485747 1.343421 2.442162 12 H 3.441763 3.922565 3.497741 2.187491 1.090006 13 H 2.183755 3.393132 3.961439 3.470355 2.133853 14 H 4.875859 4.661668 3.486096 2.137060 2.703506 15 H 4.044376 2.703684 2.137098 3.486114 4.661778 16 H 4.914936 4.215952 2.769851 2.140412 3.452072 6 7 8 9 10 6 C 0.000000 7 H 4.915259 0.000000 8 H 2.183794 5.559179 0.000000 9 H 3.441840 3.719174 2.493553 0.000000 10 C 4.215947 1.079928 4.572653 2.639341 0.000000 11 C 3.674095 2.702330 5.301581 4.654817 2.942828 12 H 2.129957 4.918487 4.305226 5.012351 4.654769 13 H 1.088614 5.997659 2.457529 4.305154 5.301637 14 H 4.044187 3.723188 5.933624 5.610099 4.021824 15 H 4.876242 1.799362 4.766155 2.441584 1.079580 16 H 4.598593 2.089508 5.997432 4.918362 2.702059 11 12 13 14 15 11 C 0.000000 12 H 2.639346 0.000000 13 H 4.572703 2.493698 0.000000 14 H 1.079620 2.441367 4.765929 0.000000 15 H 4.021735 5.610177 5.933914 5.100944 0.000000 16 H 1.079876 3.719110 5.559112 1.799623 3.722731 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 1.847934 -0.728562 -0.032594 2 6 0 0.689740 -1.415603 -0.048182 3 6 0 -0.620639 -0.743702 0.003666 4 6 0 -0.620443 0.743789 -0.003536 5 6 0 0.690029 1.415426 0.048645 6 6 0 1.848205 0.728297 0.032312 7 1 0 -2.737871 -1.038311 0.114610 8 1 0 2.815134 -1.227254 -0.066802 9 1 0 0.673670 -2.504402 -0.095683 10 6 0 -1.749208 -1.469845 0.063929 11 6 0 -1.748913 1.470195 -0.064133 12 1 0 0.674091 2.504247 0.096907 13 1 0 2.815447 1.226685 0.065979 14 1 0 -1.761139 2.549730 -0.070005 15 1 0 -1.761993 -2.549341 0.068199 16 1 0 -2.737573 1.038671 -0.113837 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2157541 2.3559408 1.3615382 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 186.6702146680 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Xyl_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000101 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) = 0.872918432285E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.000037413 -0.000034496 -0.000047935 2 6 -0.000092145 0.000061996 -0.000064788 3 6 0.000201980 0.000029072 0.000026368 4 6 -0.000011654 -0.000056001 -0.000097146 5 6 0.000032929 -0.000010475 0.000053000 6 6 -0.000047690 0.000003270 0.000039882 7 1 0.000033742 0.000067876 -0.000040260 8 1 -0.000000923 0.000018463 0.000017182 9 1 0.000006401 -0.000010415 0.000026797 10 6 -0.000241170 -0.000099854 0.000086826 11 6 -0.000009938 0.000154350 0.000072598 12 1 -0.000028118 -0.000007642 -0.000025916 13 1 0.000025385 0.000002868 -0.000008214 14 1 0.000026266 -0.000054884 -0.000022528 15 1 0.000086382 -0.000005530 -0.000013373 16 1 -0.000018860 -0.000058597 -0.000002493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241170 RMS 0.000067082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123141 RMS 0.000029096 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 1 2 3 DE= -4.52D-06 DEPred=-4.24D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 5.0454D-01 4.2250D-02 Trust test= 1.07D+00 RLast= 1.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01039 0.01432 0.01632 0.01851 0.01926 Eigenvalues --- 0.02015 0.02065 0.02176 0.02382 0.02453 Eigenvalues --- 0.02837 0.02839 0.04403 0.13626 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.21832 0.22408 0.24380 0.24997 Eigenvalues --- 0.25001 0.33002 0.34062 0.34558 0.34817 Eigenvalues --- 0.34880 0.34974 0.35082 0.35438 0.35950 Eigenvalues --- 0.35956 0.35965 0.36635 0.53108 0.54811 Eigenvalues --- 0.56251 0.56468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.76954310D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09291 -0.08128 -0.01162 Iteration 1 RMS(Cart)= 0.00052000 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54495 0.00002 0.00000 0.00004 0.00004 2.54499 R2 2.75580 -0.00001 0.00000 0.00000 0.00000 2.75579 R3 2.05741 -0.00002 -0.00002 -0.00008 -0.00009 2.05732 R4 2.78453 -0.00003 0.00001 -0.00010 -0.00009 2.78444 R5 2.05971 0.00001 0.00000 0.00003 0.00003 2.05975 R6 2.81099 -0.00003 0.00003 -0.00009 -0.00006 2.81092 R7 2.53856 0.00012 0.00003 0.00024 0.00026 2.53882 R8 2.78448 -0.00003 0.00001 -0.00009 -0.00008 2.78440 R9 2.53870 0.00005 0.00001 0.00010 0.00011 2.53881 R10 2.54502 -0.00002 -0.00001 -0.00003 -0.00004 2.54499 R11 2.05981 -0.00001 -0.00003 -0.00006 -0.00008 2.05973 R12 2.05718 0.00003 0.00001 0.00009 0.00010 2.05728 R13 2.04077 0.00000 -0.00001 0.00000 -0.00002 2.04075 R14 2.04011 -0.00002 -0.00004 -0.00008 -0.00012 2.03999 R15 2.04019 -0.00004 -0.00005 -0.00016 -0.00021 2.03998 R16 2.04067 0.00002 -0.00004 0.00004 0.00001 2.04068 A1 2.10636 -0.00003 -0.00003 -0.00015 -0.00018 2.10618 A2 2.12935 0.00002 0.00002 0.00013 0.00015 2.12950 A3 2.04747 0.00001 0.00001 0.00002 0.00003 2.04750 A4 2.13148 0.00001 0.00002 0.00005 0.00006 2.13154 A5 2.12093 0.00000 0.00000 0.00003 0.00002 2.12095 A6 2.03077 -0.00001 -0.00001 -0.00008 -0.00009 2.03068 A7 2.04395 0.00000 0.00001 0.00000 0.00002 2.04396 A8 2.09694 0.00000 -0.00001 0.00002 0.00001 2.09695 A9 2.14227 -0.00001 -0.00001 -0.00001 -0.00002 2.14225 A10 2.04402 0.00000 -0.00001 -0.00004 -0.00006 2.04396 A11 2.14220 0.00000 0.00000 0.00002 0.00002 2.14222 A12 2.09694 0.00000 0.00001 0.00003 0.00004 2.09698 A13 2.13157 0.00000 0.00000 -0.00001 -0.00002 2.13155 A14 2.03072 -0.00001 0.00001 -0.00003 -0.00002 2.03070 A15 2.12088 0.00000 0.00000 0.00004 0.00004 2.12092 A16 2.10607 0.00001 0.00004 0.00007 0.00011 2.10618 A17 2.04756 -0.00001 -0.00002 -0.00005 -0.00007 2.04749 A18 2.12955 0.00000 -0.00001 -0.00003 -0.00004 2.12951 A19 2.15943 -0.00006 -0.00008 -0.00048 -0.00057 2.15886 A20 2.15392 -0.00004 -0.00007 -0.00033 -0.00040 2.15351 A21 1.96984 0.00011 0.00016 0.00081 0.00097 1.97081 A22 2.15367 -0.00003 -0.00001 -0.00018 -0.00019 2.15349 A23 2.15922 -0.00004 -0.00009 -0.00035 -0.00044 2.15877 A24 1.97029 0.00007 0.00010 0.00053 0.00063 1.97092 D1 -0.00393 -0.00001 0.00005 -0.00052 -0.00046 -0.00440 D2 -3.14073 0.00002 -0.00003 0.00074 0.00071 -3.14002 D3 3.13706 -0.00002 0.00005 -0.00086 -0.00081 3.13624 D4 0.00026 0.00001 -0.00003 0.00039 0.00036 0.00062 D5 -0.02527 0.00000 -0.00005 -0.00025 -0.00030 -0.02557 D6 3.11679 0.00000 -0.00002 0.00005 0.00003 3.11682 D7 3.11689 0.00000 -0.00004 0.00008 0.00004 3.11693 D8 -0.02422 0.00001 -0.00002 0.00038 0.00036 -0.02386 D9 0.05926 0.00002 -0.00016 0.00124 0.00108 0.06034 D10 -3.07434 0.00000 0.00011 -0.00018 -0.00007 -3.07441 D11 -3.08689 0.00000 -0.00009 0.00004 -0.00004 -3.08694 D12 0.06269 -0.00002 0.00018 -0.00138 -0.00119 0.06150 D13 -0.08430 -0.00002 0.00025 -0.00120 -0.00094 -0.08524 D14 3.04904 0.00000 0.00007 0.00008 0.00014 3.04918 D15 3.04907 0.00000 -0.00002 0.00026 0.00024 3.04931 D16 -0.10078 0.00002 -0.00021 0.00154 0.00133 -0.09945 D17 3.12974 0.00003 -0.00003 0.00159 0.00156 3.13130 D18 -0.01023 0.00005 0.00033 0.00216 0.00250 -0.00773 D19 -0.00339 0.00000 0.00025 0.00009 0.00034 -0.00305 D20 3.13983 0.00002 0.00062 0.00066 0.00128 3.14111 D21 0.06018 0.00001 -0.00027 0.00052 0.00025 0.06043 D22 -3.08611 -0.00001 -0.00010 -0.00026 -0.00036 -3.08647 D23 -3.07338 -0.00001 -0.00008 -0.00072 -0.00080 -3.07419 D24 0.06352 -0.00002 0.00008 -0.00150 -0.00141 0.06210 D25 -3.14157 -0.00001 0.00032 -0.00073 -0.00040 3.14121 D26 -0.00199 -0.00002 -0.00012 -0.00081 -0.00093 -0.00293 D27 -0.00848 0.00001 0.00013 0.00058 0.00071 -0.00776 D28 3.13110 0.00000 -0.00032 0.00050 0.00018 3.13129 D29 -0.00489 0.00000 0.00016 0.00023 0.00039 -0.00450 D30 3.13621 0.00000 0.00013 -0.00009 0.00005 3.13626 D31 -3.14154 0.00002 -0.00002 0.00105 0.00103 -3.14051 D32 -0.00045 0.00002 -0.00004 0.00073 0.00069 0.00024 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002120 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-3.657640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720690 -1.208970 -0.546415 2 6 0 1.627531 -1.548047 0.163353 3 6 0 0.826238 -0.549740 0.893015 4 6 0 1.227606 0.875648 0.752446 5 6 0 2.455244 1.155187 -0.012927 6 6 0 3.155355 0.180846 -0.624675 7 1 0 -0.830568 -0.260414 2.216720 8 1 0 3.314172 -1.948842 -1.080833 9 1 0 1.291168 -2.582518 0.232381 10 6 0 -0.211480 -0.941035 1.651291 11 6 0 0.517690 1.885995 1.281741 12 1 0 2.766988 2.198404 -0.063250 13 1 0 4.059507 0.390167 -1.193783 14 1 0 0.799394 2.923734 1.186457 15 1 0 -0.512074 -1.972103 1.760377 16 1 0 -0.393757 1.747466 1.844072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.468905 1.473463 0.000000 4 C 2.874365 2.526117 1.487476 0.000000 5 C 2.438095 2.832606 2.526097 1.473443 0.000000 6 C 1.458303 2.438094 2.874356 2.468892 1.346748 7 H 4.598490 3.452038 2.140307 2.769624 4.215664 8 H 1.088685 2.133869 3.470357 3.961365 3.393107 9 H 2.129951 1.089970 2.187414 3.497630 3.922459 10 C 3.674142 2.442209 1.343486 2.485805 3.778252 11 C 4.215942 3.778250 2.485782 1.343478 2.442204 12 H 3.441771 3.922449 3.497606 2.187405 1.089962 13 H 2.183748 3.393081 3.961335 3.470326 2.133854 14 H 4.875805 4.661478 3.485951 2.136911 2.703354 15 H 4.044061 2.703372 2.136941 3.485986 4.661495 16 H 4.914745 4.215545 2.769486 2.140217 3.451963 6 7 8 9 10 6 C 0.000000 7 H 4.914857 0.000000 8 H 2.183775 5.559094 0.000000 9 H 3.441790 3.719077 2.493717 0.000000 10 C 4.215948 1.079920 4.572789 2.639265 0.000000 11 C 3.674129 2.701677 5.301701 4.654785 2.942848 12 H 2.129922 4.917973 4.305175 5.012250 4.654782 13 H 1.088664 5.997302 2.457487 4.305171 5.301686 14 H 4.044031 3.722502 5.933525 5.609894 4.021738 15 H 4.875828 1.799880 4.765835 2.441119 1.079518 16 H 4.598391 2.088361 5.997207 4.917853 2.701560 11 12 13 14 15 11 C 0.000000 12 H 2.639306 0.000000 13 H 4.572765 2.493679 0.000000 14 H 1.079509 2.441167 4.765799 0.000000 15 H 4.021744 5.609901 5.933527 5.100839 0.000000 16 H 1.079881 3.719076 5.558991 1.799910 3.722391 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 1.848070 -0.728444 -0.032634 2 6 0 0.689852 -1.415482 -0.048483 3 6 0 -0.620517 -0.743709 0.003912 4 6 0 -0.620492 0.743747 -0.003844 5 6 0 0.689886 1.415462 0.048525 6 6 0 1.848084 0.728401 0.032545 7 1 0 -2.737663 -1.038007 0.113438 8 1 0 2.815303 -1.226989 -0.066493 9 1 0 0.673758 -2.504318 -0.095527 10 6 0 -1.749164 -1.470016 0.063806 11 6 0 -1.749119 1.470061 -0.063863 12 1 0 0.673851 2.504271 0.096029 13 1 0 2.815318 1.226902 0.066400 14 1 0 -1.761261 2.549486 -0.069752 15 1 0 -1.761351 -2.549450 0.069601 16 1 0 -2.737549 1.037988 -0.113489 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158799 2.3559156 1.3615486 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 186.6716081540 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Xyl_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000044 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) = 0.872914679004E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-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 0.000014537 -0.000010247 0.000012502 2 6 0.000010337 0.000007155 0.000033600 3 6 -0.000010022 0.000013544 -0.000027696 4 6 0.000008871 -0.000031605 0.000012227 5 6 -0.000006220 0.000000363 0.000001203 6 6 -0.000009944 -0.000003410 -0.000023782 7 1 0.000008589 0.000020542 -0.000009729 8 1 -0.000008966 0.000005136 -0.000007385 9 1 -0.000006115 -0.000003884 -0.000009587 10 6 -0.000016586 -0.000020901 0.000026662 11 6 -0.000005108 0.000034157 -0.000003645 12 1 -0.000000252 0.000010811 -0.000004560 13 1 0.000010974 0.000000408 0.000006176 14 1 0.000015577 -0.000001279 -0.000003464 15 1 0.000011974 -0.000003958 -0.000016508 16 1 -0.000017645 -0.000016833 0.000013988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034157 RMS 0.000014472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029773 RMS 0.000007789 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 1 2 3 4 DE= -3.75D-07 DEPred=-3.66D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.09D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00988 0.01413 0.01611 0.01842 0.01997 Eigenvalues --- 0.02054 0.02063 0.02301 0.02460 0.02545 Eigenvalues --- 0.02837 0.02851 0.04329 0.11983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16017 0.21892 0.22404 0.24395 0.25000 Eigenvalues --- 0.25013 0.33008 0.34062 0.34699 0.34820 Eigenvalues --- 0.34848 0.34967 0.35102 0.35610 0.35951 Eigenvalues --- 0.35961 0.36006 0.36649 0.53142 0.54826 Eigenvalues --- 0.55958 0.56703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.44739522D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99416 0.06475 -0.03435 -0.02456 Iteration 1 RMS(Cart)= 0.00034520 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 -0.00001 0.00002 0.00001 2.54500 R2 2.75579 0.00000 0.00000 0.00000 0.00001 2.75580 R3 2.05732 0.00000 -0.00002 -0.00001 -0.00003 2.05729 R4 2.78444 -0.00001 0.00001 -0.00004 -0.00003 2.78441 R5 2.05975 0.00000 0.00000 0.00002 0.00002 2.05976 R6 2.81092 -0.00001 0.00003 -0.00006 -0.00003 2.81089 R7 2.53882 0.00000 0.00000 0.00003 0.00003 2.53885 R8 2.78440 0.00001 0.00002 -0.00001 0.00001 2.78441 R9 2.53881 0.00002 0.00000 0.00004 0.00004 2.53885 R10 2.54499 0.00001 0.00000 0.00002 0.00001 2.54500 R11 2.05973 0.00001 -0.00003 0.00004 0.00002 2.05975 R12 2.05728 0.00001 0.00001 0.00002 0.00003 2.05731 R13 2.04075 0.00000 -0.00002 0.00002 0.00000 2.04076 R14 2.03999 0.00000 -0.00004 0.00002 -0.00002 2.03997 R15 2.03998 0.00000 -0.00005 0.00003 -0.00002 2.03995 R16 2.04068 0.00002 -0.00005 0.00010 0.00006 2.04074 A1 2.10618 0.00000 -0.00003 0.00000 -0.00003 2.10615 A2 2.12950 0.00000 0.00002 0.00001 0.00002 2.12953 A3 2.04750 0.00000 0.00001 -0.00001 0.00000 2.04751 A4 2.13154 0.00000 0.00001 0.00001 0.00003 2.13157 A5 2.12095 0.00000 -0.00001 -0.00001 -0.00002 2.12093 A6 2.03068 0.00000 -0.00001 0.00000 -0.00001 2.03067 A7 2.04396 0.00000 0.00002 0.00001 0.00002 2.04399 A8 2.09695 0.00000 -0.00001 -0.00001 -0.00002 2.09693 A9 2.14225 0.00000 -0.00001 0.00000 0.00000 2.14224 A10 2.04396 0.00000 -0.00002 0.00003 0.00001 2.04397 A11 2.14222 0.00000 0.00000 0.00002 0.00001 2.14224 A12 2.09698 -0.00001 0.00002 -0.00004 -0.00002 2.09696 A13 2.13155 0.00000 -0.00001 0.00001 0.00000 2.13156 A14 2.03070 0.00000 0.00001 -0.00002 -0.00001 2.03070 A15 2.12092 0.00000 -0.00001 0.00001 0.00000 2.12092 A16 2.10618 0.00000 0.00004 -0.00003 0.00001 2.10619 A17 2.04749 0.00000 -0.00002 0.00002 0.00000 2.04749 A18 2.12951 0.00000 -0.00001 0.00001 -0.00001 2.12951 A19 2.15886 -0.00002 -0.00008 -0.00011 -0.00019 2.15867 A20 2.15351 -0.00001 -0.00007 -0.00006 -0.00013 2.15339 A21 1.97081 0.00003 0.00015 0.00017 0.00032 1.97112 A22 2.15349 -0.00001 0.00000 -0.00009 -0.00009 2.15340 A23 2.15877 -0.00001 -0.00009 -0.00003 -0.00012 2.15866 A24 1.97092 0.00002 0.00009 0.00012 0.00020 1.97113 D1 -0.00440 0.00000 0.00009 -0.00010 0.00000 -0.00440 D2 -3.14002 -0.00001 -0.00013 -0.00032 -0.00045 -3.14047 D3 3.13624 0.00001 0.00014 0.00028 0.00043 3.13667 D4 0.00062 0.00000 -0.00008 0.00005 -0.00003 0.00059 D5 -0.02557 0.00001 -0.00007 0.00030 0.00024 -0.02533 D6 3.11682 0.00000 -0.00003 -0.00001 -0.00004 3.11678 D7 3.11693 0.00000 -0.00011 -0.00006 -0.00017 3.11676 D8 -0.02386 -0.00001 -0.00007 -0.00037 -0.00044 -0.02431 D9 0.06034 -0.00001 -0.00014 -0.00028 -0.00042 0.05991 D10 -3.07441 0.00000 0.00006 -0.00035 -0.00029 -3.07470 D11 -3.08694 0.00000 0.00007 -0.00006 0.00001 -3.08693 D12 0.06150 0.00001 0.00027 -0.00013 0.00014 0.06164 D13 -0.08524 0.00001 0.00016 0.00045 0.00061 -0.08464 D14 3.04918 0.00001 0.00012 0.00045 0.00057 3.04975 D15 3.04931 0.00001 -0.00004 0.00052 0.00047 3.04978 D16 -0.09945 0.00000 -0.00008 0.00052 0.00044 -0.09902 D17 3.13130 0.00000 0.00026 -0.00007 0.00019 3.13149 D18 -0.00773 -0.00001 0.00005 0.00000 0.00006 -0.00767 D19 -0.00305 0.00001 0.00048 -0.00014 0.00033 -0.00272 D20 3.14111 0.00000 0.00027 -0.00007 0.00020 3.14130 D21 0.06043 0.00000 -0.00014 -0.00026 -0.00041 0.06003 D22 -3.08647 0.00000 -0.00002 -0.00039 -0.00041 -3.08688 D23 -3.07419 0.00000 -0.00010 -0.00027 -0.00037 -3.07456 D24 0.06210 0.00000 0.00002 -0.00039 -0.00038 0.06173 D25 3.14121 0.00000 -0.00004 -0.00005 -0.00009 3.14112 D26 -0.00293 0.00000 0.00008 -0.00003 0.00005 -0.00287 D27 -0.00776 -0.00001 -0.00008 -0.00005 -0.00013 -0.00789 D28 3.13129 0.00000 0.00004 -0.00003 0.00001 3.13130 D29 -0.00450 0.00000 0.00009 -0.00011 -0.00002 -0.00452 D30 3.13626 0.00000 0.00005 0.00022 0.00027 3.13653 D31 -3.14051 0.00000 -0.00004 0.00002 -0.00001 -3.14053 D32 0.00024 0.00000 -0.00008 0.00035 0.00027 0.00052 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001254 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-3.482020D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3435 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6751 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0115 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3134 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1282 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5216 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3494 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1105 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1465 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7418 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1103 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7404 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1481 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1289 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3506 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.5198 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6755 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3124 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0121 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.6937 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.3872 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9189 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3857 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.6887 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9255 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2521 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9098 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6934 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0356 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4651 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 178.5807 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 178.5869 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.3673 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 3.4571 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -176.1506 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -176.8684 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 3.5238 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.8841 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7051 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.7127 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -5.6982 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 179.4101 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -0.443 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -0.1748 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 179.9721 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 3.4626 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -176.8415 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -176.1378 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 3.5581 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 179.9781 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -0.1676 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.4448 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 179.4095 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.2577 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.6943 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -179.9381 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0139 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720690 -1.208970 -0.546415 2 6 0 1.627531 -1.548047 0.163353 3 6 0 0.826238 -0.549740 0.893015 4 6 0 1.227606 0.875648 0.752446 5 6 0 2.455244 1.155187 -0.012927 6 6 0 3.155355 0.180846 -0.624675 7 1 0 -0.830568 -0.260414 2.216720 8 1 0 3.314172 -1.948842 -1.080833 9 1 0 1.291168 -2.582518 0.232381 10 6 0 -0.211480 -0.941035 1.651291 11 6 0 0.517690 1.885995 1.281741 12 1 0 2.766988 2.198404 -0.063250 13 1 0 4.059507 0.390167 -1.193783 14 1 0 0.799394 2.923734 1.186457 15 1 0 -0.512074 -1.972103 1.760377 16 1 0 -0.393757 1.747466 1.844072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.468905 1.473463 0.000000 4 C 2.874365 2.526117 1.487476 0.000000 5 C 2.438095 2.832606 2.526097 1.473443 0.000000 6 C 1.458303 2.438094 2.874356 2.468892 1.346748 7 H 4.598490 3.452038 2.140307 2.769624 4.215664 8 H 1.088685 2.133869 3.470357 3.961365 3.393107 9 H 2.129951 1.089970 2.187414 3.497630 3.922459 10 C 3.674142 2.442209 1.343486 2.485805 3.778252 11 C 4.215942 3.778250 2.485782 1.343478 2.442204 12 H 3.441771 3.922449 3.497606 2.187405 1.089962 13 H 2.183748 3.393081 3.961335 3.470326 2.133854 14 H 4.875805 4.661478 3.485951 2.136911 2.703354 15 H 4.044061 2.703372 2.136941 3.485986 4.661495 16 H 4.914745 4.215545 2.769486 2.140217 3.451963 6 7 8 9 10 6 C 0.000000 7 H 4.914857 0.000000 8 H 2.183775 5.559094 0.000000 9 H 3.441790 3.719077 2.493717 0.000000 10 C 4.215948 1.079920 4.572789 2.639265 0.000000 11 C 3.674129 2.701677 5.301701 4.654785 2.942848 12 H 2.129922 4.917973 4.305175 5.012250 4.654782 13 H 1.088664 5.997302 2.457487 4.305171 5.301686 14 H 4.044031 3.722502 5.933525 5.609894 4.021738 15 H 4.875828 1.799880 4.765835 2.441119 1.079518 16 H 4.598391 2.088361 5.997207 4.917853 2.701560 11 12 13 14 15 11 C 0.000000 12 H 2.639306 0.000000 13 H 4.572765 2.493679 0.000000 14 H 1.079509 2.441167 4.765799 0.000000 15 H 4.021744 5.609901 5.933527 5.100839 0.000000 16 H 1.079881 3.719076 5.558991 1.799910 3.722391 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 1.848070 -0.728444 -0.032634 2 6 0 0.689852 -1.415482 -0.048483 3 6 0 -0.620517 -0.743709 0.003912 4 6 0 -0.620492 0.743747 -0.003844 5 6 0 0.689886 1.415462 0.048525 6 6 0 1.848084 0.728401 0.032545 7 1 0 -2.737663 -1.038007 0.113438 8 1 0 2.815303 -1.226989 -0.066493 9 1 0 0.673758 -2.504318 -0.095527 10 6 0 -1.749164 -1.470016 0.063806 11 6 0 -1.749119 1.470061 -0.063863 12 1 0 0.673851 2.504271 0.096029 13 1 0 2.815318 1.226902 0.066400 14 1 0 -1.761261 2.549486 -0.069752 15 1 0 -1.761351 -2.549450 0.069601 16 1 0 -2.737549 1.037988 -0.113489 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158799 2.3559156 1.3615486 ********************************************************************** 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 -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 Alpha occ. eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 Alpha occ. eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 Alpha occ. eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 Alpha virt. eigenvalues -- -0.02491 0.04202 0.04229 0.09808 0.14374 Alpha virt. eigenvalues -- 0.14655 0.15760 0.17101 0.19253 0.20048 Alpha virt. eigenvalues -- 0.20144 0.21487 0.21792 0.22068 0.22224 Alpha virt. eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 1 1 C 1S 0.33432 0.36959 0.17348 -0.28901 0.28445 2 1PX -0.11565 -0.02832 -0.08440 0.07222 0.19085 3 1PY 0.04666 0.06051 -0.11960 0.18949 0.12393 4 1PZ 0.00314 0.00293 -0.00306 0.00791 0.00440 5 2 C 1S 0.35014 0.13717 0.37804 -0.28311 -0.21162 6 1PX -0.00339 0.17979 -0.03899 -0.19257 0.15735 7 1PY 0.11791 0.05525 0.00094 -0.01411 -0.01188 8 1PZ 0.00540 -0.00046 0.00319 0.00417 -0.00092 9 3 C 1S 0.39198 -0.30100 0.30437 0.14464 -0.16578 10 1PX 0.05133 0.18255 0.00275 -0.16515 -0.24520 11 1PY 0.04436 -0.01655 -0.20399 -0.09591 -0.06985 12 1PZ -0.00055 -0.00490 0.00179 0.01122 0.00894 13 4 C 1S 0.39201 -0.30108 -0.30427 -0.14460 -0.16580 14 1PX 0.05133 0.18257 -0.00279 0.16514 -0.24520 15 1PY -0.04434 0.01649 -0.20400 -0.09592 0.06984 16 1PZ 0.00054 0.00492 0.00180 0.01123 -0.00895 17 5 C 1S 0.35017 0.13712 -0.37804 0.28311 -0.21162 18 1PX -0.00340 0.17982 0.03895 0.19254 0.15738 19 1PY -0.11791 -0.05525 0.00093 -0.01410 0.01188 20 1PZ -0.00540 0.00045 0.00317 0.00417 0.00089 21 6 C 1S 0.33433 0.36958 -0.17352 0.28895 0.28448 22 1PX -0.11566 -0.02831 0.08439 -0.07222 0.19085 23 1PY -0.04665 -0.06052 -0.11959 0.18951 -0.12391 24 1PZ -0.00312 -0.00292 -0.00308 0.00793 -0.00441 25 7 H 1S 0.06813 -0.14942 0.09100 0.13870 0.19960 26 8 H 1S 0.09871 0.14317 0.06984 -0.14210 0.19350 27 9 H 1S 0.10967 0.03189 0.17473 -0.11657 -0.08744 28 10 C 1S 0.18933 -0.33450 0.30711 0.34899 0.29572 29 1PX 0.08801 -0.06596 0.11055 0.03679 -0.10938 30 1PY 0.06199 -0.08577 0.00858 0.00942 -0.00977 31 1PZ -0.00441 0.00503 -0.00518 -0.00078 0.00390 32 11 C 1S 0.18936 -0.33459 -0.30702 -0.34897 0.29572 33 1PX 0.08802 -0.06598 -0.11053 -0.03677 -0.10939 34 1PY -0.06200 0.08577 0.00855 0.00942 0.00977 35 1PZ 0.00442 -0.00504 -0.00519 -0.00078 -0.00390 36 12 H 1S 0.10968 0.03187 -0.17473 0.11658 -0.08744 37 13 H 1S 0.09872 0.14317 -0.06986 0.14208 0.19352 38 14 H 1S 0.06301 -0.11402 -0.13958 -0.15522 0.14340 39 15 H 1S 0.06300 -0.11398 0.13961 0.15523 0.14341 40 16 H 1S 0.06815 -0.14946 -0.09097 -0.13870 0.19961 6 7 8 9 10 O O O O O Eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 1 1 C 1S -0.09107 -0.23929 0.02936 0.02949 0.18581 2 1PX -0.10722 -0.08575 0.35346 0.11390 0.14365 3 1PY -0.20432 0.14428 -0.14063 0.30536 -0.08090 4 1PZ -0.00730 0.00803 -0.00813 0.01451 -0.00196 5 2 C 1S 0.27472 0.14260 0.00899 -0.07150 -0.17387 6 1PX 0.03772 -0.28531 -0.06570 -0.28432 0.02466 7 1PY -0.20843 -0.01834 -0.28356 0.09769 0.21937 8 1PZ -0.00670 0.00243 -0.00991 0.01362 0.01623 9 3 C 1S -0.22559 0.19680 0.09977 0.02579 0.21242 10 1PX 0.03466 0.16330 -0.13716 0.16980 -0.14786 11 1PY -0.30878 -0.11185 -0.08388 -0.25974 -0.08048 12 1PZ -0.00046 -0.01405 0.00008 -0.00077 0.02016 13 4 C 1S -0.22557 -0.19681 0.09976 0.02581 -0.21243 14 1PX 0.03468 -0.16330 -0.13714 0.16979 0.14786 15 1PY 0.30879 -0.11184 0.08389 0.25974 -0.08044 16 1PZ 0.00046 -0.01406 -0.00005 0.00074 0.02019 17 5 C 1S 0.27472 -0.14257 0.00900 -0.07153 0.17386 18 1PX 0.03771 0.28532 -0.06571 -0.28431 -0.02467 19 1PY 0.20843 -0.01833 0.28358 -0.09772 0.21933 20 1PZ 0.00675 0.00239 0.00999 -0.01365 0.01632 21 6 C 1S -0.09108 0.23927 0.02934 0.02952 -0.18580 22 1PX -0.10722 0.08574 0.35347 0.11392 -0.14367 23 1PY 0.20431 0.14431 0.14061 -0.30534 -0.08094 24 1PZ 0.00732 0.00803 0.00814 -0.01456 -0.00193 25 7 H 1S 0.07735 -0.21255 -0.18252 -0.18036 -0.11089 26 8 H 1S -0.04309 -0.19646 0.26442 -0.00907 0.20762 27 9 H 1S 0.25026 0.07877 0.18720 -0.08923 -0.24442 28 10 C 1S 0.17173 -0.25586 -0.08935 0.03246 -0.03325 29 1PX -0.05835 0.21569 0.25864 0.18685 0.26404 30 1PY -0.17945 0.06720 0.09582 -0.28981 0.24896 31 1PZ 0.00353 -0.01438 -0.01609 -0.00433 -0.00901 32 11 C 1S 0.17172 0.25585 -0.08936 0.03247 0.03327 33 1PX -0.05833 -0.21568 0.25863 0.18689 -0.26401 34 1PY 0.17945 0.06720 -0.09581 0.28983 0.24899 35 1PZ -0.00353 -0.01440 0.01613 0.00431 -0.00904 36 12 H 1S 0.25026 -0.07874 0.18721 -0.08928 0.24439 37 13 H 1S -0.04310 0.19645 0.26441 -0.00903 -0.20764 38 14 H 1S 0.18712 0.16627 -0.10517 0.19871 0.19283 39 15 H 1S 0.18713 -0.16628 -0.10518 0.19870 -0.19280 40 16 H 1S 0.07734 0.21254 -0.18252 -0.18039 0.11087 11 12 13 14 15 O O O O O Eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 1 1 C 1S 0.02951 0.05113 -0.06372 -0.00007 0.01596 2 1PX -0.30951 -0.27999 -0.13610 0.00821 0.01249 3 1PY 0.02542 0.07315 0.01447 -0.01560 0.39519 4 1PZ 0.01558 0.00778 0.03815 0.35408 0.01696 5 2 C 1S 0.06609 -0.02585 0.07041 -0.00593 0.07017 6 1PX 0.03341 0.20803 0.10528 0.00905 -0.19862 7 1PY 0.45358 0.05454 -0.10888 -0.02244 -0.16543 8 1PZ 0.02780 0.00596 0.03167 0.36147 -0.00579 9 3 C 1S 0.04401 -0.05546 0.00861 -0.01179 -0.06540 10 1PX 0.17424 -0.31457 -0.14893 0.01766 0.01613 11 1PY 0.01949 -0.23724 0.04284 -0.00239 -0.17546 12 1PZ 0.00367 0.01430 0.06176 0.40634 -0.00599 13 4 C 1S -0.04400 -0.05545 -0.00859 0.01162 -0.06543 14 1PX -0.17421 -0.31457 0.14891 -0.01776 0.01624 15 1PY 0.01946 0.23726 0.04275 -0.00194 0.17548 16 1PZ 0.00372 -0.01446 0.06174 0.40637 0.00497 17 5 C 1S -0.06609 -0.02586 -0.07043 0.00604 0.07014 18 1PX -0.03341 0.20803 -0.10521 -0.00945 -0.19865 19 1PY 0.45357 -0.05451 -0.10890 -0.02205 0.16547 20 1PZ 0.02795 -0.00612 0.03161 0.36150 0.00494 21 6 C 1S -0.02952 0.05114 0.06371 0.00013 0.01597 22 1PX 0.30953 -0.27996 0.13609 -0.00830 0.01257 23 1PY 0.02542 -0.07313 0.01457 -0.01677 -0.39514 24 1PZ 0.01561 -0.00789 0.03813 0.35403 -0.01789 25 7 H 1S 0.09676 -0.18684 0.24366 -0.04345 0.18447 26 8 H 1S -0.19307 -0.18409 -0.13421 0.00254 -0.12275 27 9 H 1S -0.29566 -0.06041 0.10610 0.00352 0.16487 28 10 C 1S 0.02286 0.02321 0.03833 -0.00849 -0.02852 29 1PX -0.14646 0.33663 -0.17058 0.05022 -0.13789 30 1PY -0.02909 0.12044 0.45263 -0.06048 0.29314 31 1PZ 0.01529 -0.01861 0.04224 0.25977 0.00042 32 11 C 1S -0.02286 0.02319 -0.03831 0.00843 -0.02855 33 1PX 0.14643 0.33668 0.17058 -0.05047 -0.13775 34 1PY -0.02907 -0.12043 0.45268 -0.06116 -0.29288 35 1PZ 0.01533 0.01857 0.04218 0.25979 -0.00106 36 12 H 1S 0.29566 -0.06040 -0.10612 -0.00306 0.16486 37 13 H 1S 0.19308 -0.18407 0.13423 -0.00297 -0.12269 38 14 H 1S -0.02564 -0.08327 0.30510 -0.04188 -0.23246 39 15 H 1S 0.02566 -0.08327 -0.30505 0.04132 -0.23263 40 16 H 1S -0.09675 -0.18687 -0.24368 0.04383 0.18433 16 17 18 19 20 O O O O O Eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 1 1 C 1S 0.02582 0.01996 0.00159 0.00066 -0.00035 2 1PX 0.29276 -0.06140 0.00029 -0.00151 -0.00206 3 1PY 0.00706 0.28002 -0.02131 -0.00774 0.01618 4 1PZ 0.02350 -0.00398 0.44351 -0.26112 -0.32245 5 2 C 1S 0.02307 -0.02995 -0.00396 0.00287 -0.00114 6 1PX -0.34147 0.11492 0.01135 -0.01633 -0.00407 7 1PY 0.04857 -0.28813 -0.01161 0.04288 0.01219 8 1PZ 0.03057 -0.04556 0.22473 -0.42687 -0.36649 9 3 C 1S 0.06372 0.02312 -0.00034 -0.00264 -0.00195 10 1PX 0.29217 -0.12307 -0.02312 -0.00649 0.00749 11 1PY -0.01296 0.37057 -0.00178 -0.03113 -0.00274 12 1PZ 0.00291 -0.02409 -0.35980 -0.34881 0.23232 13 4 C 1S -0.06372 0.02313 0.00032 -0.00261 -0.00194 14 1PX -0.29220 -0.12301 0.02316 -0.00647 0.00751 15 1PY -0.01303 -0.37057 -0.00173 0.03114 0.00272 16 1PZ 0.00288 0.02390 -0.36014 0.34845 -0.23232 17 5 C 1S -0.02308 -0.02995 0.00394 0.00282 -0.00117 18 1PX 0.34148 0.11486 -0.01135 -0.01628 -0.00404 19 1PY 0.04864 0.28810 -0.01168 -0.04307 -0.01230 20 1PZ 0.03054 0.04558 0.22430 0.42707 0.36649 21 6 C 1S -0.02581 0.01996 -0.00161 0.00068 -0.00034 22 1PX -0.29277 -0.06135 -0.00025 -0.00154 -0.00204 23 1PY 0.00697 -0.28002 -0.02128 0.00771 -0.01621 24 1PZ 0.02350 0.00393 0.44325 0.26154 0.32244 25 7 H 1S 0.21011 -0.11624 0.00218 0.00405 -0.00037 26 8 H 1S 0.23261 -0.14882 -0.00243 0.01026 0.00068 27 9 H 1S -0.02497 0.24010 -0.00129 -0.02061 0.00288 28 10 C 1S -0.03729 -0.02469 0.00350 0.00206 0.00360 29 1PX -0.30257 0.02245 -0.01687 -0.01574 0.02697 30 1PY 0.06831 -0.20377 0.00608 0.00649 0.00630 31 1PZ 0.03028 -0.02357 -0.34881 -0.35197 0.45437 32 11 C 1S 0.03728 -0.02470 -0.00349 0.00206 0.00361 33 1PX 0.30256 0.02239 0.01691 -0.01571 0.02701 34 1PY 0.06833 0.20376 0.00601 -0.00642 -0.00635 35 1PZ 0.03027 0.02337 -0.34916 0.35162 -0.45436 36 12 H 1S 0.02505 0.24010 0.00127 -0.02065 0.00289 37 13 H 1S -0.23265 -0.14877 0.00246 0.01026 0.00069 38 14 H 1S 0.07464 0.16785 0.00447 -0.00742 -0.00189 39 15 H 1S -0.07462 0.16787 -0.00450 -0.00745 -0.00190 40 16 H 1S -0.21011 -0.11620 -0.00216 0.00402 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1PY -0.12620 -0.12616 0.10248 -0.13535 0.04881 16 1PZ 0.01785 0.00777 -0.00647 -0.00347 -0.00162 17 5 C 1S -0.17965 -0.12858 -0.10267 0.24107 0.24810 18 1PX -0.03975 -0.18377 0.09861 -0.02885 0.07269 19 1PY -0.10640 0.07692 -0.31614 0.10124 0.15706 20 1PZ -0.00874 0.00018 -0.01097 0.00354 0.00809 21 6 C 1S -0.12931 0.30582 -0.08708 -0.07680 0.08877 22 1PX -0.24347 0.04424 0.06963 0.02685 0.25996 23 1PY -0.06917 0.11256 -0.03277 -0.07227 -0.10006 24 1PZ -0.00573 0.00572 -0.00127 -0.00250 -0.00222 25 7 H 1S 0.08009 -0.11834 0.14268 0.34438 0.24139 26 8 H 1S 0.33537 0.30900 0.01592 0.06431 0.21716 27 9 H 1S 0.24080 -0.02321 0.36131 -0.25929 0.31009 28 10 C 1S 0.10923 -0.09416 -0.07834 -0.01946 0.01442 29 1PX 0.25977 -0.27753 -0.04649 0.30446 0.18260 30 1PY 0.15121 -0.15852 -0.30812 -0.23867 -0.19495 31 1PZ -0.01059 0.01673 0.00450 -0.01461 -0.00909 32 11 C 1S 0.10928 0.09416 -0.07825 -0.01944 -0.01442 33 1PX 0.25989 0.27752 -0.04659 0.30385 -0.18327 34 1PY -0.15128 -0.15862 0.30781 0.23803 -0.19590 35 1PZ 0.01062 0.01676 -0.00454 0.01457 -0.00910 36 12 H 1S 0.24073 0.02294 0.36112 -0.25991 -0.30975 37 13 H 1S 0.33533 -0.30899 0.01556 0.06383 -0.21747 38 14 H 1S 0.05299 0.06940 -0.24635 -0.20776 0.21139 39 15 H 1S 0.05296 -0.06929 -0.24659 -0.20838 -0.21050 40 16 H 1S 0.08012 0.11829 0.14240 0.34355 -0.24229 36 37 38 39 40 V V V V V Eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 1 1 C 1S -0.24881 0.05368 0.06181 0.18436 0.04219 2 1PX -0.08848 -0.34999 0.11705 0.01779 -0.11777 3 1PY 0.19818 0.18086 0.07313 -0.14182 0.00918 4 1PZ 0.00982 0.01127 0.00197 -0.00747 0.00120 5 2 C 1S 0.11129 -0.02064 0.19999 -0.08177 -0.10522 6 1PX 0.19819 -0.05008 -0.01972 -0.17126 -0.01023 7 1PY -0.09146 -0.33538 -0.13805 -0.01002 -0.08532 8 1PZ -0.00626 -0.01364 -0.00454 0.00444 -0.00246 9 3 C 1S 0.09950 0.03291 0.08534 -0.14479 -0.00816 10 1PX 0.03180 0.10779 -0.09693 0.10461 0.20787 11 1PY -0.06067 0.05354 0.23258 0.14260 0.06800 12 1PZ -0.00300 -0.00234 0.00313 -0.00784 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1S 0.84359 39 15 H 1S 0.84359 40 16 H 1S 0.84173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169425 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853864 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366125 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849221 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.853867 0.000000 0.000000 0.000000 14 H 0.000000 0.843589 0.000000 0.000000 15 H 0.000000 0.000000 0.843591 0.000000 16 H 0.000000 0.000000 0.000000 0.841730 Mulliken charges: 1 1 C -0.138164 2 C -0.169421 3 C 0.062111 4 C 0.062105 5 C -0.169425 6 C -0.138156 7 H 0.158273 8 H 0.146136 9 H 0.150779 10 C -0.366125 11 C -0.366114 12 H 0.150779 13 H 0.146133 14 H 0.156411 15 H 0.156409 16 H 0.158270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007972 2 C -0.018642 3 C 0.062111 4 C 0.062105 5 C -0.018646 6 C 0.007977 10 C -0.051443 11 C -0.051434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2479 Y= -0.0001 Z= 0.0003 Tot= 0.2479 N-N= 1.866716081540D+02 E-N=-3.231402840057D+02 KE=-2.480832365247D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086380 -1.081362 2 O -1.009303 -1.000022 3 O -0.986841 -0.982647 4 O -0.899665 -0.888746 5 O -0.832840 -0.832124 6 O -0.764025 -0.752246 7 O -0.716725 -0.712578 8 O -0.625552 -0.604281 9 O -0.602079 -0.556387 10 O -0.589484 -0.589899 11 O -0.524698 -0.505985 12 O -0.520405 -0.476379 13 O -0.503787 -0.506356 14 O -0.489184 -0.472929 15 O -0.483744 -0.467974 16 O -0.445114 -0.422640 17 O -0.423415 -0.419339 18 O -0.396230 -0.399769 19 O -0.394724 -0.394826 20 O -0.315818 -0.337673 21 V -0.024914 -0.290963 22 V 0.042021 -0.252202 23 V 0.042286 -0.247920 24 V 0.098080 -0.215805 25 V 0.143745 -0.196627 26 V 0.146547 -0.192285 27 V 0.157603 -0.207683 28 V 0.171012 -0.177314 29 V 0.192534 -0.180304 30 V 0.200481 -0.188933 31 V 0.201444 -0.206497 32 V 0.214872 -0.188788 33 V 0.217918 -0.200775 34 V 0.220682 -0.217581 35 V 0.222241 -0.214219 36 V 0.225285 -0.214939 37 V 0.227144 -0.182277 38 V 0.230289 -0.198156 39 V 0.231273 -0.222029 40 V 0.242767 -0.220052 Total kinetic energy from orbitals=-2.480832365247D+01 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RPM6|ZDO|C8H8|AMS1015|12-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,2.7206895823,-1.2089701251,-0.54641 54861|C,1.6275306509,-1.5480466646,0.1633526945|C,0.8262383287,-0.5497 399322,0.8930148845|C,1.2276061836,0.8756477632,0.7524464249|C,2.45524 43676,1.1551867676,-0.0129272319|C,3.155355103,0.1808456264,-0.6246746 238|H,-0.8305684486,-0.2604138073,2.2167204679|H,3.3141722931,-1.94884 1951,-1.0808330071|H,1.2911679072,-2.5825177164,0.2323812581|C,-0.2114 798272,-0.9410350263,1.6512911996|C,0.517690325,1.8859945829,1.2817405 965|H,2.7669879771,2.198403794,-0.0632496589|H,4.0595067129,0.39016672 92,-1.1937834563|H,0.7993939695,2.9237344442,1.1864567359|H,-0.5120743 667,-1.9721031808,1.7603774074|H,-0.3937567583,1.7474656962,1.84407179 49||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872915|RMSD=8.200e-009|RM SF=1.447e-005|Dipole=0.0755704,-0.026797,-0.0555377|PG=C01 [X(C8H8)]|| @ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 20:08:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Xyl_GS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7206895823,-1.2089701251,-0.5464154861 C,0,1.6275306509,-1.5480466646,0.1633526945 C,0,0.8262383287,-0.5497399322,0.8930148845 C,0,1.2276061836,0.8756477632,0.7524464249 C,0,2.4552443676,1.1551867676,-0.0129272319 C,0,3.155355103,0.1808456264,-0.6246746238 H,0,-0.8305684486,-0.2604138073,2.2167204679 H,0,3.3141722931,-1.948841951,-1.0808330071 H,0,1.2911679072,-2.5825177164,0.2323812581 C,0,-0.2114798272,-0.9410350263,1.6512911996 C,0,0.517690325,1.8859945829,1.2817405965 H,0,2.7669879771,2.198403794,-0.0632496589 H,0,4.0595067129,0.3901667292,-1.1937834563 H,0,0.7993939695,2.9237344442,1.1864567359 H,0,-0.5120743667,-1.9721031808,1.7603774074 H,0,-0.3937567583,1.7474656962,1.8440717949 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3435 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6751 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0115 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3134 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1282 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5216 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3494 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1105 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1465 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7418 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1103 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7404 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1481 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1289 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3506 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.5198 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6755 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3124 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0121 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.6937 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.3872 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.9189 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3857 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.6887 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 112.9255 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2521 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9098 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6934 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0356 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4651 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 178.5807 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 178.5869 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.3673 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 3.4571 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -176.1506 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -176.8684 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 3.5238 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.8841 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.7051 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.7127 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -5.6982 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 179.4101 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -0.443 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -0.1748 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 179.9721 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 3.4626 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -176.8415 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -176.1378 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 3.5581 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 179.9781 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -0.1676 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -0.4448 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) 179.4095 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.2577 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 179.6943 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -179.9381 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.0139 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720690 -1.208970 -0.546415 2 6 0 1.627531 -1.548047 0.163353 3 6 0 0.826238 -0.549740 0.893015 4 6 0 1.227606 0.875648 0.752446 5 6 0 2.455244 1.155187 -0.012927 6 6 0 3.155355 0.180846 -0.624675 7 1 0 -0.830568 -0.260414 2.216720 8 1 0 3.314172 -1.948842 -1.080833 9 1 0 1.291168 -2.582518 0.232381 10 6 0 -0.211480 -0.941035 1.651291 11 6 0 0.517690 1.885995 1.281741 12 1 0 2.766988 2.198404 -0.063250 13 1 0 4.059507 0.390167 -1.193783 14 1 0 0.799394 2.923734 1.186457 15 1 0 -0.512074 -1.972103 1.760377 16 1 0 -0.393757 1.747466 1.844072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.468905 1.473463 0.000000 4 C 2.874365 2.526117 1.487476 0.000000 5 C 2.438095 2.832606 2.526097 1.473443 0.000000 6 C 1.458303 2.438094 2.874356 2.468892 1.346748 7 H 4.598490 3.452038 2.140307 2.769624 4.215664 8 H 1.088685 2.133869 3.470357 3.961365 3.393107 9 H 2.129951 1.089970 2.187414 3.497630 3.922459 10 C 3.674142 2.442209 1.343486 2.485805 3.778252 11 C 4.215942 3.778250 2.485782 1.343478 2.442204 12 H 3.441771 3.922449 3.497606 2.187405 1.089962 13 H 2.183748 3.393081 3.961335 3.470326 2.133854 14 H 4.875805 4.661478 3.485951 2.136911 2.703354 15 H 4.044061 2.703372 2.136941 3.485986 4.661495 16 H 4.914745 4.215545 2.769486 2.140217 3.451963 6 7 8 9 10 6 C 0.000000 7 H 4.914857 0.000000 8 H 2.183775 5.559094 0.000000 9 H 3.441790 3.719077 2.493717 0.000000 10 C 4.215948 1.079920 4.572789 2.639265 0.000000 11 C 3.674129 2.701677 5.301701 4.654785 2.942848 12 H 2.129922 4.917973 4.305175 5.012250 4.654782 13 H 1.088664 5.997302 2.457487 4.305171 5.301686 14 H 4.044031 3.722502 5.933525 5.609894 4.021738 15 H 4.875828 1.799880 4.765835 2.441119 1.079518 16 H 4.598391 2.088361 5.997207 4.917853 2.701560 11 12 13 14 15 11 C 0.000000 12 H 2.639306 0.000000 13 H 4.572765 2.493679 0.000000 14 H 1.079509 2.441167 4.765799 0.000000 15 H 4.021744 5.609901 5.933527 5.100839 0.000000 16 H 1.079881 3.719076 5.558991 1.799910 3.722391 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 1.848070 -0.728444 -0.032634 2 6 0 0.689852 -1.415482 -0.048483 3 6 0 -0.620517 -0.743709 0.003912 4 6 0 -0.620492 0.743747 -0.003844 5 6 0 0.689886 1.415462 0.048525 6 6 0 1.848084 0.728401 0.032545 7 1 0 -2.737663 -1.038007 0.113438 8 1 0 2.815303 -1.226989 -0.066493 9 1 0 0.673758 -2.504318 -0.095527 10 6 0 -1.749164 -1.470016 0.063806 11 6 0 -1.749119 1.470061 -0.063863 12 1 0 0.673851 2.504271 0.096029 13 1 0 2.815318 1.226902 0.066400 14 1 0 -1.761261 2.549486 -0.069752 15 1 0 -1.761351 -2.549450 0.069601 16 1 0 -2.737549 1.037988 -0.113489 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158799 2.3559156 1.3615486 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.492345243262 -1.376559990242 -0.061668946467 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 1.303631382604 -2.674873720239 -0.091619776471 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 -1.172607883439 -1.405406086406 0.007393424167 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.172559867265 1.405478529192 -0.007263168702 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.303696181215 2.674835501842 0.091698990242 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.492373158135 1.376478567049 0.061501804058 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -5.173434202836 -1.961548351585 0.214367602905 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.320151298271 -2.318674093503 -0.125653344534 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.273218764165 -4.732474899945 -0.180519670907 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 -3.305441582577 -2.777928278871 0.120576011707 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 -3.305356470904 2.778012378379 -0.120683729860 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 1.273392945471 4.732385819142 0.181467636951 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 5.320180173158 2.318508331989 0.125477907040 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 -3.328301415871 4.817829611340 -0.131811399136 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 -3.328470744906 -4.817761664987 0.131526100049 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 -5.173217783635 1.961513843323 -0.214462484408 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 186.6716081540 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Xyl_GS_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) = 0.872914678988E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-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=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.16D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.84D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.72D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.98D-06 Max=2.04D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.97D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.90D-08 Max=2.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.76D-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 74.07 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 -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 Alpha occ. eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 Alpha occ. eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 Alpha occ. eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 Alpha virt. eigenvalues -- -0.02491 0.04202 0.04229 0.09808 0.14374 Alpha virt. eigenvalues -- 0.14655 0.15760 0.17101 0.19253 0.20048 Alpha virt. eigenvalues -- 0.20144 0.21487 0.21792 0.22068 0.22224 Alpha virt. eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 1 1 C 1S 0.33432 0.36959 0.17348 -0.28901 0.28445 2 1PX -0.11565 -0.02832 -0.08440 0.07222 0.19085 3 1PY 0.04666 0.06051 -0.11960 0.18949 0.12393 4 1PZ 0.00314 0.00293 -0.00306 0.00791 0.00440 5 2 C 1S 0.35014 0.13717 0.37804 -0.28311 -0.21162 6 1PX -0.00339 0.17979 -0.03899 -0.19257 0.15735 7 1PY 0.11791 0.05525 0.00094 -0.01411 -0.01188 8 1PZ 0.00540 -0.00046 0.00319 0.00417 -0.00092 9 3 C 1S 0.39198 -0.30100 0.30437 0.14464 -0.16578 10 1PX 0.05133 0.18255 0.00275 -0.16515 -0.24520 11 1PY 0.04436 -0.01655 -0.20399 -0.09591 -0.06985 12 1PZ -0.00055 -0.00490 0.00179 0.01122 0.00894 13 4 C 1S 0.39201 -0.30108 -0.30427 -0.14460 -0.16580 14 1PX 0.05133 0.18257 -0.00279 0.16514 -0.24520 15 1PY -0.04434 0.01649 -0.20400 -0.09592 0.06984 16 1PZ 0.00054 0.00492 0.00180 0.01123 -0.00895 17 5 C 1S 0.35017 0.13712 -0.37804 0.28311 -0.21162 18 1PX -0.00340 0.17982 0.03895 0.19254 0.15738 19 1PY -0.11791 -0.05525 0.00093 -0.01410 0.01188 20 1PZ -0.00540 0.00045 0.00317 0.00417 0.00089 21 6 C 1S 0.33433 0.36958 -0.17352 0.28895 0.28448 22 1PX -0.11566 -0.02831 0.08439 -0.07222 0.19085 23 1PY -0.04665 -0.06052 -0.11959 0.18951 -0.12391 24 1PZ -0.00312 -0.00292 -0.00308 0.00793 -0.00441 25 7 H 1S 0.06813 -0.14942 0.09100 0.13870 0.19960 26 8 H 1S 0.09871 0.14317 0.06984 -0.14210 0.19350 27 9 H 1S 0.10967 0.03189 0.17473 -0.11657 -0.08744 28 10 C 1S 0.18933 -0.33450 0.30711 0.34899 0.29572 29 1PX 0.08801 -0.06596 0.11055 0.03679 -0.10938 30 1PY 0.06199 -0.08577 0.00858 0.00942 -0.00977 31 1PZ -0.00441 0.00503 -0.00518 -0.00078 0.00390 32 11 C 1S 0.18936 -0.33459 -0.30702 -0.34897 0.29572 33 1PX 0.08802 -0.06598 -0.11053 -0.03677 -0.10939 34 1PY -0.06200 0.08577 0.00855 0.00942 0.00977 35 1PZ 0.00442 -0.00504 -0.00519 -0.00078 -0.00390 36 12 H 1S 0.10968 0.03187 -0.17473 0.11658 -0.08744 37 13 H 1S 0.09872 0.14317 -0.06986 0.14208 0.19352 38 14 H 1S 0.06301 -0.11402 -0.13958 -0.15522 0.14340 39 15 H 1S 0.06300 -0.11398 0.13961 0.15523 0.14341 40 16 H 1S 0.06815 -0.14946 -0.09097 -0.13870 0.19961 6 7 8 9 10 O O O O O Eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 1 1 C 1S -0.09107 -0.23929 0.02936 0.02949 0.18581 2 1PX -0.10722 -0.08575 0.35346 0.11390 0.14365 3 1PY -0.20432 0.14428 -0.14063 0.30536 -0.08090 4 1PZ -0.00730 0.00803 -0.00813 0.01451 -0.00196 5 2 C 1S 0.27472 0.14260 0.00899 -0.07150 -0.17387 6 1PX 0.03772 -0.28531 -0.06570 -0.28432 0.02466 7 1PY -0.20843 -0.01834 -0.28356 0.09769 0.21937 8 1PZ -0.00670 0.00243 -0.00991 0.01362 0.01623 9 3 C 1S -0.22559 0.19680 0.09977 0.02579 0.21242 10 1PX 0.03466 0.16330 -0.13716 0.16980 -0.14786 11 1PY -0.30878 -0.11185 -0.08388 -0.25974 -0.08048 12 1PZ -0.00046 -0.01405 0.00008 -0.00077 0.02016 13 4 C 1S -0.22557 -0.19681 0.09976 0.02581 -0.21243 14 1PX 0.03468 -0.16330 -0.13714 0.16979 0.14786 15 1PY 0.30879 -0.11184 0.08389 0.25974 -0.08044 16 1PZ 0.00046 -0.01406 -0.00005 0.00074 0.02019 17 5 C 1S 0.27472 -0.14257 0.00900 -0.07153 0.17386 18 1PX 0.03771 0.28532 -0.06571 -0.28431 -0.02467 19 1PY 0.20843 -0.01833 0.28358 -0.09772 0.21933 20 1PZ 0.00675 0.00239 0.00999 -0.01365 0.01632 21 6 C 1S -0.09108 0.23927 0.02934 0.02952 -0.18580 22 1PX -0.10722 0.08574 0.35347 0.11392 -0.14367 23 1PY 0.20431 0.14431 0.14061 -0.30534 -0.08094 24 1PZ 0.00732 0.00803 0.00814 -0.01456 -0.00193 25 7 H 1S 0.07735 -0.21255 -0.18252 -0.18036 -0.11089 26 8 H 1S -0.04309 -0.19646 0.26442 -0.00907 0.20762 27 9 H 1S 0.25026 0.07877 0.18720 -0.08923 -0.24442 28 10 C 1S 0.17173 -0.25586 -0.08935 0.03246 -0.03325 29 1PX -0.05835 0.21569 0.25864 0.18685 0.26404 30 1PY -0.17945 0.06720 0.09582 -0.28981 0.24896 31 1PZ 0.00353 -0.01438 -0.01609 -0.00433 -0.00901 32 11 C 1S 0.17172 0.25585 -0.08936 0.03247 0.03327 33 1PX -0.05833 -0.21568 0.25863 0.18689 -0.26401 34 1PY 0.17945 0.06720 -0.09581 0.28983 0.24899 35 1PZ -0.00353 -0.01440 0.01613 0.00431 -0.00904 36 12 H 1S 0.25026 -0.07874 0.18721 -0.08928 0.24439 37 13 H 1S -0.04310 0.19645 0.26441 -0.00903 -0.20764 38 14 H 1S 0.18712 0.16627 -0.10517 0.19871 0.19283 39 15 H 1S 0.18713 -0.16628 -0.10518 0.19870 -0.19280 40 16 H 1S 0.07734 0.21254 -0.18252 -0.18039 0.11087 11 12 13 14 15 O O O O O Eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 1 1 C 1S 0.02951 0.05113 -0.06372 -0.00007 0.01596 2 1PX -0.30951 -0.27999 -0.13610 0.00821 0.01249 3 1PY 0.02542 0.07315 0.01447 -0.01560 0.39519 4 1PZ 0.01558 0.00778 0.03815 0.35408 0.01696 5 2 C 1S 0.06609 -0.02585 0.07041 -0.00593 0.07017 6 1PX 0.03341 0.20803 0.10528 0.00905 -0.19862 7 1PY 0.45358 0.05454 -0.10888 -0.02244 -0.16543 8 1PZ 0.02780 0.00596 0.03167 0.36147 -0.00579 9 3 C 1S 0.04401 -0.05546 0.00861 -0.01179 -0.06540 10 1PX 0.17424 -0.31457 -0.14893 0.01766 0.01613 11 1PY 0.01949 -0.23724 0.04284 -0.00239 -0.17546 12 1PZ 0.00367 0.01430 0.06176 0.40634 -0.00599 13 4 C 1S -0.04400 -0.05545 -0.00859 0.01162 -0.06543 14 1PX -0.17421 -0.31457 0.14891 -0.01776 0.01624 15 1PY 0.01946 0.23726 0.04275 -0.00194 0.17548 16 1PZ 0.00372 -0.01446 0.06174 0.40637 0.00497 17 5 C 1S -0.06609 -0.02586 -0.07043 0.00604 0.07014 18 1PX -0.03341 0.20803 -0.10521 -0.00945 -0.19865 19 1PY 0.45357 -0.05451 -0.10890 -0.02205 0.16547 20 1PZ 0.02795 -0.00612 0.03161 0.36150 0.00494 21 6 C 1S -0.02952 0.05114 0.06371 0.00013 0.01597 22 1PX 0.30953 -0.27996 0.13609 -0.00830 0.01257 23 1PY 0.02542 -0.07313 0.01457 -0.01677 -0.39514 24 1PZ 0.01561 -0.00789 0.03813 0.35403 -0.01789 25 7 H 1S 0.09676 -0.18684 0.24366 -0.04345 0.18447 26 8 H 1S -0.19307 -0.18409 -0.13421 0.00254 -0.12275 27 9 H 1S -0.29566 -0.06041 0.10610 0.00352 0.16487 28 10 C 1S 0.02286 0.02321 0.03833 -0.00849 -0.02852 29 1PX -0.14646 0.33663 -0.17058 0.05022 -0.13789 30 1PY -0.02909 0.12044 0.45263 -0.06048 0.29314 31 1PZ 0.01529 -0.01861 0.04224 0.25977 0.00042 32 11 C 1S -0.02286 0.02319 -0.03831 0.00843 -0.02855 33 1PX 0.14643 0.33668 0.17058 -0.05047 -0.13775 34 1PY -0.02907 -0.12043 0.45268 -0.06116 -0.29288 35 1PZ 0.01533 0.01857 0.04218 0.25979 -0.00106 36 12 H 1S 0.29566 -0.06040 -0.10612 -0.00306 0.16486 37 13 H 1S 0.19308 -0.18407 0.13423 -0.00297 -0.12269 38 14 H 1S -0.02564 -0.08327 0.30510 -0.04188 -0.23246 39 15 H 1S 0.02566 -0.08327 -0.30505 0.04132 -0.23263 40 16 H 1S -0.09675 -0.18687 -0.24368 0.04383 0.18433 16 17 18 19 20 O O O O O Eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 1 1 C 1S 0.02582 0.01996 0.00159 0.00066 -0.00035 2 1PX 0.29276 -0.06140 0.00029 -0.00151 -0.00206 3 1PY 0.00706 0.28002 -0.02131 -0.00774 0.01618 4 1PZ 0.02350 -0.00398 0.44350 -0.26112 -0.32245 5 2 C 1S 0.02307 -0.02995 -0.00396 0.00287 -0.00114 6 1PX -0.34147 0.11492 0.01135 -0.01633 -0.00407 7 1PY 0.04857 -0.28813 -0.01161 0.04288 0.01219 8 1PZ 0.03057 -0.04556 0.22473 -0.42687 -0.36649 9 3 C 1S 0.06372 0.02312 -0.00034 -0.00264 -0.00195 10 1PX 0.29217 -0.12307 -0.02312 -0.00649 0.00749 11 1PY -0.01296 0.37057 -0.00178 -0.03113 -0.00274 12 1PZ 0.00291 -0.02409 -0.35980 -0.34881 0.23232 13 4 C 1S -0.06372 0.02313 0.00032 -0.00261 -0.00194 14 1PX -0.29220 -0.12301 0.02316 -0.00647 0.00751 15 1PY -0.01303 -0.37057 -0.00173 0.03114 0.00272 16 1PZ 0.00288 0.02390 -0.36014 0.34846 -0.23232 17 5 C 1S -0.02308 -0.02995 0.00394 0.00282 -0.00117 18 1PX 0.34148 0.11486 -0.01135 -0.01628 -0.00404 19 1PY 0.04864 0.28810 -0.01168 -0.04307 -0.01230 20 1PZ 0.03054 0.04558 0.22430 0.42707 0.36649 21 6 C 1S -0.02581 0.01996 -0.00161 0.00068 -0.00034 22 1PX -0.29277 -0.06135 -0.00025 -0.00154 -0.00204 23 1PY 0.00697 -0.28002 -0.02128 0.00771 -0.01621 24 1PZ 0.02350 0.00393 0.44325 0.26154 0.32244 25 7 H 1S 0.21011 -0.11624 0.00218 0.00405 -0.00037 26 8 H 1S 0.23261 -0.14882 -0.00243 0.01026 0.00068 27 9 H 1S -0.02497 0.24010 -0.00129 -0.02061 0.00288 28 10 C 1S -0.03729 -0.02469 0.00350 0.00206 0.00360 29 1PX -0.30257 0.02245 -0.01687 -0.01574 0.02697 30 1PY 0.06831 -0.20377 0.00608 0.00649 0.00630 31 1PZ 0.03028 -0.02357 -0.34881 -0.35197 0.45437 32 11 C 1S 0.03728 -0.02470 -0.00349 0.00206 0.00361 33 1PX 0.30256 0.02239 0.01691 -0.01571 0.02701 34 1PY 0.06833 0.20376 0.00601 -0.00642 -0.00635 35 1PZ 0.03027 0.02337 -0.34916 0.35163 -0.45436 36 12 H 1S 0.02505 0.24010 0.00127 -0.02065 0.00289 37 13 H 1S -0.23265 -0.14877 0.00246 0.01026 0.00069 38 14 H 1S 0.07464 0.16785 0.00447 -0.00742 -0.00189 39 15 H 1S -0.07462 0.16787 -0.00450 -0.00745 -0.00190 40 16 H 1S -0.21011 -0.11620 -0.00216 0.00402 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1PY -0.12620 -0.12616 0.10248 -0.13535 0.04881 16 1PZ 0.01785 0.00777 -0.00647 -0.00347 -0.00162 17 5 C 1S -0.17965 -0.12858 -0.10267 0.24107 0.24810 18 1PX -0.03975 -0.18377 0.09861 -0.02885 0.07269 19 1PY -0.10640 0.07692 -0.31614 0.10124 0.15706 20 1PZ -0.00874 0.00018 -0.01097 0.00354 0.00809 21 6 C 1S -0.12931 0.30582 -0.08708 -0.07680 0.08877 22 1PX -0.24347 0.04424 0.06963 0.02685 0.25996 23 1PY -0.06917 0.11256 -0.03277 -0.07227 -0.10006 24 1PZ -0.00573 0.00572 -0.00127 -0.00250 -0.00222 25 7 H 1S 0.08009 -0.11834 0.14268 0.34438 0.24139 26 8 H 1S 0.33537 0.30900 0.01592 0.06431 0.21716 27 9 H 1S 0.24080 -0.02321 0.36131 -0.25929 0.31009 28 10 C 1S 0.10923 -0.09416 -0.07834 -0.01946 0.01442 29 1PX 0.25977 -0.27753 -0.04649 0.30446 0.18260 30 1PY 0.15121 -0.15852 -0.30812 -0.23867 -0.19495 31 1PZ -0.01059 0.01673 0.00450 -0.01461 -0.00909 32 11 C 1S 0.10928 0.09416 -0.07825 -0.01944 -0.01442 33 1PX 0.25989 0.27752 -0.04659 0.30385 -0.18327 34 1PY -0.15128 -0.15862 0.30781 0.23803 -0.19590 35 1PZ 0.01062 0.01676 -0.00454 0.01457 -0.00910 36 12 H 1S 0.24073 0.02294 0.36112 -0.25991 -0.30975 37 13 H 1S 0.33533 -0.30899 0.01556 0.06383 -0.21748 38 14 H 1S 0.05299 0.06940 -0.24635 -0.20776 0.21139 39 15 H 1S 0.05296 -0.06929 -0.24659 -0.20838 -0.21050 40 16 H 1S 0.08012 0.11829 0.14240 0.34355 -0.24229 36 37 38 39 40 V V V V V Eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 1 1 C 1S -0.24881 0.05368 0.06181 0.18436 0.04219 2 1PX -0.08848 -0.34999 0.11705 0.01779 -0.11777 3 1PY 0.19818 0.18086 0.07313 -0.14182 0.00918 4 1PZ 0.00982 0.01127 0.00197 -0.00747 0.00120 5 2 C 1S 0.11129 -0.02064 0.19999 -0.08178 -0.10522 6 1PX 0.19819 -0.05008 -0.01972 -0.17126 -0.01023 7 1PY -0.09146 -0.33538 -0.13805 -0.01002 -0.08532 8 1PZ -0.00626 -0.01364 -0.00454 0.00444 -0.00246 9 3 C 1S 0.09950 0.03291 0.08534 -0.14479 -0.00816 10 1PX 0.03180 0.10779 -0.09693 0.10461 0.20787 11 1PY -0.06067 0.05354 0.23258 0.14260 0.06800 12 1PZ -0.00300 -0.00234 0.00313 -0.00784 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1S 0.84359 39 15 H 1S 0.84359 40 16 H 1S 0.84173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937894 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169425 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853864 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366125 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849221 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.853867 0.000000 0.000000 0.000000 14 H 0.000000 0.843589 0.000000 0.000000 15 H 0.000000 0.000000 0.843591 0.000000 16 H 0.000000 0.000000 0.000000 0.841730 Mulliken charges: 1 1 C -0.138164 2 C -0.169421 3 C 0.062111 4 C 0.062106 5 C -0.169425 6 C -0.138156 7 H 0.158273 8 H 0.146136 9 H 0.150779 10 C -0.366125 11 C -0.366114 12 H 0.150779 13 H 0.146133 14 H 0.156411 15 H 0.156409 16 H 0.158270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007972 2 C -0.018642 3 C 0.062111 4 C 0.062106 5 C -0.018647 6 C 0.007977 10 C -0.051443 11 C -0.051434 APT charges: 1 1 C -0.153331 2 C -0.193563 3 C 0.072299 4 C 0.072296 5 C -0.193577 6 C -0.153309 7 H 0.165771 8 H 0.178324 9 H 0.172968 10 C -0.463560 11 C -0.463549 12 H 0.172968 13 H 0.178322 14 H 0.221068 15 H 0.221064 16 H 0.165760 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024993 2 C -0.020596 3 C 0.072299 4 C 0.072296 5 C -0.020608 6 C 0.025012 10 C -0.076725 11 C -0.076721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2479 Y= -0.0001 Z= 0.0003 Tot= 0.2479 N-N= 1.866716081540D+02 E-N=-3.231402840054D+02 KE=-2.480832365276D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086380 -1.081362 2 O -1.009303 -1.000022 3 O -0.986841 -0.982647 4 O -0.899665 -0.888746 5 O -0.832840 -0.832124 6 O -0.764025 -0.752246 7 O -0.716725 -0.712578 8 O -0.625552 -0.604281 9 O -0.602079 -0.556387 10 O -0.589484 -0.589899 11 O -0.524698 -0.505985 12 O -0.520405 -0.476379 13 O -0.503787 -0.506356 14 O -0.489184 -0.472929 15 O -0.483744 -0.467974 16 O -0.445114 -0.422640 17 O -0.423415 -0.419339 18 O -0.396230 -0.399769 19 O -0.394724 -0.394826 20 O -0.315818 -0.337673 21 V -0.024914 -0.290963 22 V 0.042021 -0.252202 23 V 0.042286 -0.247920 24 V 0.098080 -0.215805 25 V 0.143745 -0.196627 26 V 0.146547 -0.192285 27 V 0.157603 -0.207683 28 V 0.171012 -0.177314 29 V 0.192534 -0.180304 30 V 0.200481 -0.188933 31 V 0.201444 -0.206497 32 V 0.214872 -0.188788 33 V 0.217918 -0.200775 34 V 0.220682 -0.217581 35 V 0.222241 -0.214219 36 V 0.225285 -0.214939 37 V 0.227144 -0.182277 38 V 0.230289 -0.198156 39 V 0.231273 -0.222029 40 V 0.242767 -0.220052 Total kinetic energy from orbitals=-2.480832365276D+01 Exact polarizability: 107.225 0.000 101.714 0.001 -1.224 13.263 Approx polarizability: 84.661 0.000 65.347 0.000 -0.380 8.574 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 --- -1.9368 -1.3546 -0.7671 0.0146 0.1174 0.2228 Low frequencies --- 14.7131 194.2775 336.6051 Diagonal vibrational polarizability: 2.8305568 2.6685562 10.7894309 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 -- 14.7041 194.2775 336.6051 Red. masses -- 3.1295 3.1777 2.5198 Frc consts -- 0.0004 0.0707 0.1682 IR Inten -- 0.0010 0.8190 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.12 0.00 0.01 -0.16 0.02 0.00 -0.01 2 6 0.01 -0.01 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 -0.01 0.15 0.06 0.00 0.00 5 6 0.01 0.01 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.01 0.00 -0.12 0.00 0.01 -0.16 0.02 0.00 0.01 7 1 -0.02 -0.01 -0.40 -0.02 0.00 -0.28 0.01 0.49 -0.01 8 1 0.01 -0.01 0.24 -0.01 0.02 -0.34 0.03 0.01 -0.03 9 1 0.01 -0.01 0.35 0.01 -0.01 0.40 0.02 -0.03 -0.01 10 6 -0.01 0.00 -0.23 -0.02 0.00 -0.13 -0.09 0.23 0.00 11 6 -0.01 0.00 0.23 0.02 0.00 -0.13 -0.09 -0.23 0.00 12 1 0.01 0.01 -0.35 -0.01 -0.01 0.40 0.02 0.03 0.01 13 1 0.01 0.01 -0.24 0.01 0.02 -0.34 0.03 -0.01 0.03 14 1 -0.01 0.00 0.25 0.03 0.00 -0.22 -0.36 -0.24 0.00 15 1 -0.01 0.00 -0.25 -0.03 0.00 -0.22 -0.36 0.24 0.00 16 1 -0.02 0.01 0.40 0.02 0.00 -0.28 0.01 -0.49 0.01 4 5 6 A A A Frequencies -- 386.4444 408.0972 420.2729 Red. masses -- 2.0946 2.2996 2.9412 Frc consts -- 0.1843 0.2256 0.3061 IR Inten -- 0.0031 8.5924 2.5477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.17 -0.02 -0.01 0.04 0.00 -0.12 -0.01 2 6 0.00 0.00 -0.09 -0.04 0.03 -0.11 -0.06 0.02 0.03 3 6 0.00 0.00 -0.10 -0.02 0.03 0.19 0.03 0.18 -0.04 4 6 0.00 0.00 0.10 0.02 0.03 0.19 -0.03 0.18 -0.04 5 6 0.00 0.00 0.09 0.04 0.03 -0.11 0.06 0.02 0.03 6 6 0.00 0.01 -0.17 0.02 -0.01 0.04 0.00 -0.12 -0.01 7 1 0.02 0.02 0.30 -0.01 -0.11 0.12 0.06 -0.30 -0.04 8 1 0.00 -0.03 0.58 -0.04 -0.04 -0.02 -0.03 -0.18 0.00 9 1 0.00 0.00 -0.10 -0.06 0.04 -0.43 -0.21 0.01 0.13 10 6 0.00 0.01 0.03 0.01 -0.03 -0.06 0.17 -0.03 0.00 11 6 0.00 -0.01 -0.03 -0.01 -0.03 -0.06 -0.17 -0.03 0.00 12 1 0.00 0.00 0.10 0.06 0.04 -0.43 0.21 0.01 0.13 13 1 0.00 0.03 -0.58 0.04 -0.04 -0.02 0.03 -0.18 0.00 14 1 -0.02 -0.01 0.13 -0.07 -0.04 -0.46 -0.46 -0.04 0.07 15 1 -0.02 0.01 -0.13 0.07 -0.04 -0.46 0.46 -0.04 0.07 16 1 0.02 -0.02 -0.30 0.01 -0.11 0.12 -0.06 -0.30 -0.04 7 8 9 A A A Frequencies -- 475.9659 553.4011 576.3442 Red. masses -- 4.5622 6.5680 1.0735 Frc consts -- 0.6089 1.1851 0.2101 IR Inten -- 0.7151 0.8426 12.2911 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.11 0.00 0.28 0.02 0.01 0.00 0.00 -0.01 2 6 0.17 -0.11 -0.02 0.05 0.35 -0.01 0.00 0.00 0.02 3 6 0.19 0.01 0.06 -0.16 0.02 0.01 0.00 0.00 -0.05 4 6 -0.19 0.01 0.06 -0.16 -0.02 -0.01 0.00 0.00 -0.05 5 6 -0.17 -0.11 -0.02 0.05 -0.35 0.01 0.00 0.00 0.02 6 6 -0.17 -0.11 0.00 0.28 -0.02 -0.01 0.00 0.00 -0.01 7 1 0.20 0.39 0.03 -0.17 -0.02 -0.08 0.03 0.00 0.48 8 1 0.23 0.04 -0.01 0.15 -0.20 0.03 0.00 0.00 0.11 9 1 0.08 -0.10 -0.11 0.03 0.33 -0.07 0.01 -0.01 0.25 10 6 0.11 0.17 -0.02 -0.16 -0.02 0.01 0.00 0.00 0.01 11 6 -0.11 0.17 -0.02 -0.16 0.02 -0.01 0.00 0.00 0.01 12 1 -0.08 -0.10 -0.11 0.03 -0.33 0.07 -0.01 -0.01 0.25 13 1 -0.23 0.04 -0.01 0.15 0.20 -0.03 0.00 0.00 0.11 14 1 0.13 0.18 -0.14 -0.15 0.02 -0.10 0.02 0.00 -0.43 15 1 -0.13 0.18 -0.14 -0.15 -0.02 0.10 -0.02 0.00 -0.43 16 1 -0.20 0.39 0.03 -0.17 0.02 0.09 -0.03 0.00 0.48 10 11 12 A A A Frequencies -- 595.2769 707.5523 805.0071 Red. masses -- 1.1262 2.6690 1.2928 Frc consts -- 0.2351 0.7872 0.4936 IR Inten -- 0.0465 0.0525 71.1494 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.00 0.00 0.07 -0.03 0.01 0.05 2 6 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 -0.02 0.07 3 6 -0.01 0.00 -0.03 0.01 0.00 0.26 0.01 0.00 -0.06 4 6 -0.01 0.00 0.03 0.01 0.00 -0.26 -0.01 0.00 -0.06 5 6 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 -0.02 0.07 6 6 0.01 0.00 0.04 0.00 0.00 -0.07 0.03 0.01 0.05 7 1 0.02 0.00 0.48 0.00 -0.01 0.08 0.02 0.01 0.16 8 1 0.00 0.00 -0.12 0.00 0.00 0.06 -0.03 0.03 -0.59 9 1 0.01 0.00 0.20 -0.02 0.02 -0.48 0.00 0.00 -0.32 10 6 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 0.00 12 1 0.01 0.00 -0.20 -0.02 -0.02 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.03 0.03 -0.59 14 1 -0.03 0.00 0.45 -0.01 0.00 0.43 -0.01 0.01 -0.06 15 1 -0.03 0.00 -0.45 -0.01 0.00 -0.43 0.01 0.01 -0.06 16 1 0.02 0.00 -0.48 0.00 0.01 -0.08 -0.02 0.01 0.16 13 14 15 A A A Frequencies -- 818.0619 836.8724 895.6902 Red. masses -- 5.3947 3.4442 1.5251 Frc consts -- 2.1271 1.4212 0.7209 IR Inten -- 3.7662 0.7329 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.16 0.01 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.21 0.03 -0.12 0.16 0.01 0.00 0.00 -0.10 3 6 -0.13 0.01 -0.03 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 -0.03 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.21 0.03 -0.12 -0.16 -0.01 0.00 0.00 0.10 6 6 -0.29 -0.16 0.01 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.20 -0.21 0.09 0.03 -0.11 -0.01 0.00 0.01 -0.10 8 1 0.31 -0.04 -0.21 -0.14 -0.11 0.01 0.01 -0.02 0.39 9 1 -0.09 0.20 -0.11 -0.26 0.15 0.04 0.01 -0.02 0.56 10 6 -0.14 -0.05 0.01 0.12 0.15 -0.01 0.00 0.00 0.00 11 6 0.14 -0.05 0.01 0.12 -0.15 0.01 0.00 0.00 0.00 12 1 0.09 0.20 -0.11 -0.26 -0.15 -0.04 0.01 0.02 -0.56 13 1 -0.31 -0.04 -0.21 -0.14 0.11 -0.01 0.01 0.02 -0.39 14 1 0.01 -0.06 -0.01 0.49 -0.13 0.02 -0.02 0.00 0.06 15 1 -0.01 -0.06 -0.01 0.49 0.13 -0.02 -0.02 0.00 -0.06 16 1 0.20 -0.21 0.09 0.03 0.11 0.01 0.00 -0.01 0.10 16 17 18 A A A Frequencies -- 951.9418 953.9188 958.8937 Red. masses -- 1.5674 1.5641 1.4506 Frc consts -- 0.8368 0.8386 0.7859 IR Inten -- 6.0306 2.7011 0.0526 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 -0.03 0.01 0.00 0.00 0.08 2 6 0.05 -0.08 -0.01 -0.05 0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.01 0.05 0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 -0.03 0.01 0.00 0.00 0.08 7 1 -0.27 -0.44 0.02 0.25 0.42 -0.02 -0.02 -0.03 -0.10 8 1 0.08 0.05 0.01 -0.08 -0.16 -0.04 0.00 0.03 -0.42 9 1 0.05 -0.07 0.00 -0.11 0.08 0.05 0.02 -0.03 0.54 10 6 -0.09 0.08 0.00 0.07 -0.08 0.00 -0.01 0.01 0.01 11 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.01 0.01 0.01 12 1 0.06 0.07 0.00 0.11 0.08 0.05 -0.02 -0.03 0.54 13 1 0.08 -0.05 -0.02 0.08 -0.16 -0.04 0.00 0.03 -0.42 14 1 0.43 -0.04 0.01 0.42 -0.04 0.02 -0.03 0.00 -0.03 15 1 0.43 0.04 -0.01 -0.43 -0.04 0.02 0.03 0.00 -0.03 16 1 -0.27 0.45 -0.02 -0.25 0.41 -0.02 0.02 -0.03 -0.10 19 20 21 A A A Frequencies -- 983.7246 1029.1305 1036.7510 Red. masses -- 1.6674 1.3926 1.3613 Frc consts -- 0.9507 0.8690 0.8621 IR Inten -- 0.0001 0.2667 187.3915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 -0.01 0.14 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 0.01 0.07 0.03 0.01 0.49 -0.03 0.00 -0.49 8 1 0.01 -0.02 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 9 1 -0.01 0.02 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 -0.01 0.00 -0.12 0.01 0.00 0.12 11 6 0.00 0.00 0.01 -0.01 0.00 0.12 -0.01 0.00 0.12 12 1 -0.01 -0.02 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 13 1 0.01 0.02 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 0.02 0.00 -0.49 0.02 0.00 -0.49 15 1 0.00 0.00 0.05 0.02 0.00 0.48 -0.02 0.00 -0.49 16 1 0.01 -0.01 -0.07 0.03 -0.01 -0.49 0.03 0.00 -0.48 22 23 24 A A A Frequencies -- 1098.8526 1163.4518 1194.3763 Red. masses -- 1.8782 1.4189 1.0637 Frc consts -- 1.3362 1.1316 0.8940 IR Inten -- 3.3489 16.1224 3.3895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.03 -0.04 0.01 0.04 0.08 -0.01 0.02 0.04 0.00 8 1 0.03 0.34 0.01 0.26 0.50 0.02 0.29 0.56 0.02 9 1 0.58 0.06 -0.01 -0.31 -0.05 0.00 -0.30 0.01 0.01 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.58 -0.06 0.01 0.31 -0.05 0.00 -0.30 -0.01 -0.01 13 1 0.03 -0.34 -0.01 -0.26 0.50 0.02 0.29 -0.56 -0.02 14 1 0.07 -0.01 0.00 0.23 -0.03 0.01 -0.04 0.00 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.01 -0.04 0.00 0.00 16 1 -0.03 0.04 -0.01 -0.04 0.08 -0.01 0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1267.5841 1314.8316 1330.3859 Red. masses -- 1.3568 1.2501 1.1737 Frc consts -- 1.2844 1.2733 1.2239 IR Inten -- 0.0150 7.4063 33.0310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 -0.07 0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 0.07 0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.04 0.08 0.00 -0.14 -0.34 0.01 -0.18 -0.46 0.01 8 1 0.00 -0.04 0.00 -0.17 -0.33 -0.01 -0.06 -0.04 0.00 9 1 0.67 -0.04 -0.02 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 11 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 -0.67 -0.04 -0.02 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 0.00 -0.04 0.00 0.17 -0.33 -0.01 -0.06 0.04 0.00 14 1 0.14 -0.02 0.01 0.43 0.01 0.02 -0.44 -0.02 -0.02 15 1 -0.14 -0.02 0.01 -0.43 0.01 0.02 -0.44 0.02 0.02 16 1 -0.04 0.08 0.00 0.14 -0.34 0.01 -0.18 0.46 -0.01 28 29 30 A A A Frequencies -- 1354.4712 1377.8986 1414.6657 Red. masses -- 1.5156 1.7692 6.0116 Frc consts -- 1.6382 1.9790 7.0884 IR Inten -- 2.1037 4.1309 23.2478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 -0.01 0.00 0.21 0.01 2 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 -0.01 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.01 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 -0.01 5 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.01 6 6 0.03 -0.05 0.00 0.02 0.12 0.01 0.00 -0.21 -0.01 7 1 -0.15 -0.41 0.01 -0.04 -0.19 0.00 0.06 0.12 0.00 8 1 0.15 0.32 0.01 0.12 0.12 0.00 -0.24 -0.36 -0.02 9 1 0.20 0.03 0.00 0.53 -0.03 -0.01 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.01 -0.08 0.06 0.00 13 1 -0.15 0.32 0.01 0.12 -0.12 0.00 -0.24 0.36 0.02 14 1 0.34 0.04 0.02 -0.34 -0.04 -0.02 -0.23 -0.02 -0.01 15 1 -0.34 0.04 0.02 -0.34 0.04 0.02 -0.23 0.02 0.01 16 1 0.15 -0.41 0.01 -0.04 0.19 0.00 0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.8449 1748.8434 1749.1684 Red. masses -- 10.1033 9.4617 9.7364 Frc consts -- 17.5255 17.0498 17.5514 IR Inten -- 0.3213 0.9234 1.3487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 -0.01 -0.26 -0.15 0.00 -0.09 -0.10 0.00 2 6 0.40 0.18 0.00 0.23 0.11 0.00 0.06 0.06 0.00 3 6 -0.14 -0.07 0.01 0.33 0.20 -0.02 0.35 0.30 -0.02 4 6 -0.14 0.07 -0.01 -0.29 0.17 -0.01 0.38 -0.31 0.02 5 6 0.40 -0.18 0.00 -0.22 0.11 0.00 0.08 -0.07 0.00 6 6 -0.31 0.30 0.01 0.25 -0.14 0.00 -0.12 0.11 0.00 7 1 0.03 -0.01 0.00 -0.17 0.10 0.01 -0.17 0.09 0.01 8 1 -0.22 -0.05 0.00 -0.05 0.19 0.01 -0.08 -0.01 0.00 9 1 -0.04 0.17 0.01 0.04 0.11 0.00 0.11 0.07 0.00 10 6 0.07 0.06 0.00 -0.29 -0.18 0.02 -0.30 -0.20 0.02 11 6 0.07 -0.06 0.00 0.26 -0.16 0.01 -0.32 0.22 -0.02 12 1 -0.04 -0.17 -0.01 -0.03 0.11 0.00 0.11 -0.08 0.00 13 1 -0.22 0.05 0.00 0.04 0.19 0.01 -0.08 -0.01 0.00 14 1 0.01 -0.06 0.00 -0.03 -0.16 0.00 -0.02 0.20 0.00 15 1 0.01 0.06 0.00 0.03 -0.18 0.00 -0.02 -0.18 0.00 16 1 0.03 0.01 0.00 0.15 0.09 0.01 -0.19 -0.10 -0.01 34 35 36 A A A Frequencies -- 1766.1036 2727.0985 2727.2917 Red. masses -- 9.7989 1.0943 1.0955 Frc consts -- 18.0077 4.7948 4.8011 IR Inten -- 0.0320 38.5858 41.7839 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 -0.13 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.30 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.34 -0.13 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.05 0.00 0.60 -0.22 -0.03 0.35 -0.12 -0.02 8 1 0.03 -0.19 -0.01 0.03 -0.02 0.00 0.01 0.00 0.00 9 1 0.10 -0.15 -0.01 0.00 0.10 0.00 0.00 0.04 0.00 10 6 -0.19 -0.12 0.01 -0.04 0.06 0.00 -0.03 0.04 0.00 11 6 0.19 -0.12 0.01 0.02 0.04 0.00 -0.04 -0.06 0.00 12 1 -0.10 -0.15 -0.01 0.00 0.07 0.00 0.00 -0.09 0.00 13 1 -0.03 -0.19 -0.01 -0.03 -0.01 0.00 0.02 0.01 0.00 14 1 -0.02 -0.13 0.00 0.03 -0.33 0.00 -0.05 0.57 -0.01 15 1 0.02 -0.13 0.00 -0.05 -0.57 0.00 -0.03 -0.33 0.00 16 1 0.10 0.05 0.00 -0.34 -0.12 -0.02 0.60 0.22 0.03 37 38 39 A A A Frequencies -- 2745.0829 2748.7181 2755.6817 Red. masses -- 1.0700 1.0693 1.0734 Frc consts -- 4.7506 4.7598 4.8024 IR Inten -- 95.4536 39.9460 100.1074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 8 1 0.40 -0.20 -0.01 0.32 -0.16 -0.01 0.49 -0.24 -0.02 9 1 0.01 0.54 0.02 0.01 0.60 0.03 -0.01 -0.45 -0.02 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.53 0.02 0.01 -0.61 -0.03 0.01 -0.44 -0.02 13 1 -0.40 -0.20 -0.01 0.32 0.16 0.01 -0.48 -0.24 -0.02 14 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 15 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 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 -- 2764.4852 2782.0805 2789.0233 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8641 4.8082 4.8329 IR Inten -- 189.2087 238.0751 116.5789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.07 -0.03 0.00 0.43 -0.19 -0.02 -0.42 0.18 0.02 8 1 0.54 -0.27 -0.02 -0.03 0.02 0.00 0.06 -0.03 0.00 9 1 -0.01 -0.35 -0.02 0.00 0.02 0.00 0.00 -0.06 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 12 1 -0.01 0.35 0.02 0.00 0.02 0.00 0.00 0.07 0.00 13 1 0.54 0.27 0.02 0.03 0.02 0.00 0.06 0.03 0.00 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.52 0.00 15 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.52 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 -0.02 -0.43 -0.19 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 -- 561.19671 766.046641325.50625 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00033 Z 0.00000 -0.00033 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) 0.15434 0.11307 0.06534 Rotational constants (GHZ): 3.21588 2.35592 1.36155 Zero-point vibrational energy 325832.1 (Joules/Mol) 77.87574 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.16 279.52 484.30 556.01 587.16 (Kelvin) 604.68 684.81 796.22 829.23 856.47 1018.01 1158.22 1177.01 1204.07 1288.70 1369.63 1372.47 1379.63 1415.36 1480.69 1491.65 1581.00 1673.95 1718.44 1823.77 1891.75 1914.13 1948.78 1982.49 2035.39 2468.72 2516.19 2516.66 2541.03 3923.68 3923.96 3949.56 3954.79 3964.81 3977.47 4002.79 4012.78 Zero-point correction= 0.124103 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.091632 Sum of electronic and zero-point Energies= 0.211394 Sum of electronic and thermal Energies= 0.218510 Sum of electronic and thermal Enthalpies= 0.219454 Sum of electronic and thermal Free Energies= 0.178924 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.507 85.302 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.546 17.631 Vibration 1 0.593 1.986 7.245 Vibration 2 0.635 1.848 2.187 Vibration 3 0.717 1.602 1.228 Vibration 4 0.755 1.499 1.014 Vibration 5 0.773 1.453 0.933 Vibration 6 0.783 1.426 0.891 Vibration 7 0.833 1.303 0.721 Vibration 8 0.909 1.132 0.537 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.711453D-42 -42.147853 -97.049019 Total V=0 0.861773D+15 14.935393 34.390013 Vib (Bot) 0.630996D-55 -55.199973 -127.102635 Vib (Bot) 1 0.140901D+02 1.148914 2.645472 Vib (Bot) 2 0.102856D+01 0.012229 0.028159 Vib (Bot) 3 0.552820D+00 -0.257416 -0.592723 Vib (Bot) 4 0.465750D+00 -0.331847 -0.764105 Vib (Bot) 5 0.434146D+00 -0.362364 -0.834375 Vib (Bot) 6 0.417711D+00 -0.379124 -0.872964 Vib (Bot) 7 0.352597D+00 -0.452721 -1.042429 Vib (Bot) 8 0.282652D+00 -0.548748 -1.263540 Vib (Bot) 9 0.265362D+00 -0.576162 -1.326661 Vib (Bot) 10 0.252059D+00 -0.598499 -1.378094 Vib (V=0) 0.764316D+02 1.883273 4.336397 Vib (V=0) 1 0.145990D+02 1.164322 2.680950 Vib (V=0) 2 0.164365D+01 0.215809 0.496919 Vib (V=0) 3 0.124539D+01 0.095306 0.219451 Vib (V=0) 4 0.118332D+01 0.073101 0.168322 Vib (V=0) 5 0.116218D+01 0.065273 0.150298 Vib (V=0) 6 0.115152D+01 0.061273 0.141086 Vib (V=0) 7 0.111182D+01 0.046035 0.105999 Vib (V=0) 8 0.107436D+01 0.031151 0.071727 Vib (V=0) 9 0.106605D+01 0.027779 0.063964 Vib (V=0) 10 0.105994D+01 0.025282 0.058213 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270223D+06 5.431722 12.507003 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014538 -0.000010247 0.000012503 2 6 0.000010337 0.000007155 0.000033600 3 6 -0.000010021 0.000013546 -0.000027696 4 6 0.000008870 -0.000031604 0.000012227 5 6 -0.000006221 0.000000363 0.000001201 6 6 -0.000009944 -0.000003410 -0.000023781 7 1 0.000008589 0.000020543 -0.000009729 8 1 -0.000008966 0.000005136 -0.000007385 9 1 -0.000006115 -0.000003884 -0.000009587 10 6 -0.000016586 -0.000020902 0.000026662 11 6 -0.000005108 0.000034156 -0.000003644 12 1 -0.000000252 0.000010810 -0.000004561 13 1 0.000010974 0.000000407 0.000006176 14 1 0.000015577 -0.000001280 -0.000003465 15 1 0.000011973 -0.000003958 -0.000016509 16 1 -0.000017645 -0.000016832 0.000013987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034156 RMS 0.000014472 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029773 RMS 0.000007789 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 --- 0.00011 0.00751 0.00976 0.01697 0.01842 Eigenvalues --- 0.02030 0.02119 0.02312 0.02337 0.02895 Eigenvalues --- 0.03046 0.04435 0.04447 0.08567 0.08594 Eigenvalues --- 0.10409 0.10602 0.10766 0.10933 0.11203 Eigenvalues --- 0.11216 0.14611 0.14728 0.15331 0.16531 Eigenvalues --- 0.18470 0.26235 0.26376 0.26902 0.26947 Eigenvalues --- 0.27526 0.27966 0.28032 0.28094 0.37851 Eigenvalues --- 0.38712 0.39878 0.42562 0.66330 0.71791 Eigenvalues --- 0.75042 0.76624 Angle between quadratic step and forces= 79.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02533932 RMS(Int)= 0.00014675 Iteration 2 RMS(Cart)= 0.00025408 RMS(Int)= 0.00003384 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00002 2.54501 R2 2.75579 0.00000 0.00000 -0.00018 -0.00014 2.75565 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78444 -0.00001 0.00000 -0.00008 -0.00009 2.78435 R5 2.05975 0.00000 0.00000 0.00010 0.00010 2.05984 R6 2.81092 -0.00001 0.00000 -0.00004 -0.00007 2.81085 R7 2.53882 0.00000 0.00000 0.00017 0.00017 2.53899 R8 2.78440 0.00001 0.00000 -0.00004 -0.00005 2.78435 R9 2.53881 0.00002 0.00000 0.00018 0.00018 2.53899 R10 2.54499 0.00001 0.00000 0.00001 0.00002 2.54501 R11 2.05973 0.00001 0.00000 0.00011 0.00011 2.05984 R12 2.05728 0.00001 0.00000 0.00004 0.00004 2.05732 R13 2.04075 0.00000 0.00000 0.00006 0.00006 2.04081 R14 2.03999 0.00000 0.00000 -0.00003 -0.00003 2.03996 R15 2.03998 0.00000 0.00000 -0.00001 -0.00001 2.03996 R16 2.04068 0.00002 0.00000 0.00013 0.00013 2.04081 A1 2.10618 0.00000 0.00000 0.00004 0.00001 2.10619 A2 2.12950 0.00000 0.00000 -0.00007 -0.00005 2.12945 A3 2.04750 0.00000 0.00000 0.00003 0.00004 2.04755 A4 2.13154 0.00000 0.00000 0.00054 0.00045 2.13199 A5 2.12095 0.00000 0.00000 -0.00038 -0.00034 2.12061 A6 2.03068 0.00000 0.00000 -0.00015 -0.00011 2.03057 A7 2.04396 0.00000 0.00000 0.00066 0.00052 2.04448 A8 2.09695 0.00000 0.00000 -0.00069 -0.00062 2.09633 A9 2.14225 0.00000 0.00000 0.00005 0.00011 2.14236 A10 2.04396 0.00000 0.00000 0.00066 0.00052 2.04448 A11 2.14222 0.00000 0.00000 0.00007 0.00014 2.14236 A12 2.09698 -0.00001 0.00000 -0.00071 -0.00064 2.09634 A13 2.13155 0.00000 0.00000 0.00052 0.00044 2.13199 A14 2.03070 0.00000 0.00000 -0.00017 -0.00013 2.03057 A15 2.12092 0.00000 0.00000 -0.00035 -0.00031 2.12061 A16 2.10618 0.00000 0.00000 0.00004 0.00000 2.10619 A17 2.04749 0.00000 0.00000 0.00004 0.00006 2.04755 A18 2.12951 0.00000 0.00000 -0.00008 -0.00006 2.12945 A19 2.15886 -0.00002 0.00000 -0.00019 -0.00019 2.15867 A20 2.15351 -0.00001 0.00000 -0.00010 -0.00010 2.15341 A21 1.97081 0.00003 0.00000 0.00030 0.00030 1.97110 A22 2.15349 -0.00001 0.00000 -0.00007 -0.00008 2.15341 A23 2.15877 -0.00001 0.00000 -0.00011 -0.00011 2.15867 A24 1.97092 0.00002 0.00000 0.00018 0.00018 1.97110 D1 -0.00440 0.00000 0.00000 0.00179 0.00179 -0.00261 D2 -3.14002 -0.00001 0.00000 -0.00084 -0.00084 -3.14086 D3 3.13624 0.00001 0.00000 0.00237 0.00237 3.13861 D4 0.00062 0.00000 0.00000 -0.00026 -0.00026 0.00036 D5 -0.02557 0.00001 0.00000 0.01044 0.01044 -0.01513 D6 3.11682 0.00000 0.00000 0.01000 0.01000 3.12682 D7 3.11693 0.00000 0.00000 0.00989 0.00989 3.12682 D8 -0.02386 -0.00001 0.00000 0.00945 0.00945 -0.01442 D9 0.06034 -0.00001 0.00000 -0.02466 -0.02466 0.03568 D10 -3.07441 0.00000 0.00000 -0.02735 -0.02736 -3.10176 D11 -3.08694 0.00000 0.00000 -0.02216 -0.02217 -3.10910 D12 0.06150 0.00001 0.00000 -0.02486 -0.02486 0.03664 D13 -0.08524 0.00001 0.00000 0.03488 0.03488 -0.05036 D14 3.04918 0.00001 0.00000 0.03778 0.03778 3.08696 D15 3.04931 0.00001 0.00000 0.03765 0.03764 3.08696 D16 -0.09945 0.00000 0.00000 0.04054 0.04054 -0.05891 D17 3.13130 0.00000 0.00000 0.00419 0.00419 3.13549 D18 -0.00773 -0.00001 0.00000 0.00301 0.00301 -0.00472 D19 -0.00305 0.00001 0.00000 0.00134 0.00134 -0.00171 D20 3.14111 0.00000 0.00000 0.00016 0.00016 3.14127 D21 0.06043 0.00000 0.00000 -0.02475 -0.02476 0.03568 D22 -3.08647 0.00000 0.00000 -0.02263 -0.02264 -3.10910 D23 -3.07419 0.00000 0.00000 -0.02757 -0.02758 -3.10176 D24 0.06210 0.00000 0.00000 -0.02545 -0.02546 0.03665 D25 3.14121 0.00000 0.00000 0.00006 0.00006 3.14127 D26 -0.00293 0.00000 0.00000 0.00122 0.00122 -0.00171 D27 -0.00776 -0.00001 0.00000 0.00305 0.00304 -0.00472 D28 3.13129 0.00000 0.00000 0.00420 0.00420 3.13549 D29 -0.00450 0.00000 0.00000 0.00189 0.00189 -0.00261 D30 3.13626 0.00000 0.00000 0.00235 0.00235 3.13861 D31 -3.14051 0.00000 0.00000 -0.00034 -0.00034 -3.14086 D32 0.00024 0.00000 0.00000 0.00012 0.00012 0.00036 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.073872 0.001800 NO RMS Displacement 0.025339 0.001200 NO Predicted change in Energy=-6.329718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RPM6|ZDO|C8H8|AMS1015|12-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,2.7206895823,-1.2089701251,-0.5464154861|C,1.62 75306509,-1.5480466646,0.1633526945|C,0.8262383287,-0.5497399322,0.893 0148845|C,1.2276061836,0.8756477632,0.7524464249|C,2.4552443676,1.1551 867676,-0.0129272319|C,3.155355103,0.1808456264,-0.6246746238|H,-0.830 5684486,-0.2604138073,2.2167204679|H,3.3141722931,-1.948841951,-1.0808 330071|H,1.2911679072,-2.5825177164,0.2323812581|C,-0.2114798272,-0.94 10350263,1.6512911996|C,0.517690325,1.8859945829,1.2817405965|H,2.7669 879771,2.198403794,-0.0632496589|H,4.0595067129,0.3901667292,-1.193783 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 20:08:21 2018.