Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12884. 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 28-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\ex ercise 3 alternate\28_react_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.49342 -0.03289 0. C -1.79505 0.63791 0.16826 C -1.79508 2.12149 0.06028 C -0.49347 2.79233 0.22854 C 0.66406 2.10426 0.20365 C 0.66408 0.65522 0.02489 H -0.51658 -1.11453 -0.12709 H -0.51666 3.87396 0.35562 H 1.63022 2.5938 0.31173 H 1.63026 0.1657 -0.08319 C -2.9035 -0.06981 0.43689 H -2.91567 -1.14622 0.51844 H -3.87259 0.37704 0.60172 C -2.90355 2.82917 -0.20834 H -2.91576 3.90557 -0.28989 H -3.87263 2.38228 -0.37316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.474 estimate D2E/DX2 ! ! R2 R(1,6) 1.3468 estimate D2E/DX2 ! ! R3 R(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4875 estimate D2E/DX2 ! ! R5 R(2,11) 1.3423 estimate D2E/DX2 ! ! R6 R(3,4) 1.474 estimate D2E/DX2 ! ! R7 R(3,14) 1.3423 estimate D2E/DX2 ! ! R8 R(4,5) 1.3468 estimate D2E/DX2 ! ! R9 R(4,8) 1.0893 estimate D2E/DX2 ! ! R10 R(5,6) 1.46 estimate D2E/DX2 ! ! R11 R(5,9) 1.0885 estimate D2E/DX2 ! ! R12 R(6,10) 1.0885 estimate D2E/DX2 ! ! R13 R(11,12) 1.0796 estimate D2E/DX2 ! ! R14 R(11,13) 1.0798 estimate D2E/DX2 ! ! R15 R(14,15) 1.0796 estimate D2E/DX2 ! ! R16 R(14,16) 1.0798 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.623 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.5154 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.8526 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.4637 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.8069 estimate D2E/DX2 ! ! A6 A(3,2,11) 122.7096 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.4636 estimate D2E/DX2 ! ! A8 A(2,3,14) 122.7096 estimate D2E/DX2 ! ! A9 A(4,3,14) 120.8069 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.623 estimate D2E/DX2 ! ! A11 A(3,4,8) 116.5154 estimate D2E/DX2 ! ! A12 A(5,4,8) 121.8526 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.6185 estimate D2E/DX2 ! ! A14 A(4,5,9) 122.0906 estimate D2E/DX2 ! ! A15 A(6,5,9) 117.2908 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6185 estimate D2E/DX2 ! ! A17 A(1,6,10) 122.0906 estimate D2E/DX2 ! ! A18 A(5,6,10) 117.2908 estimate D2E/DX2 ! ! A19 A(2,11,12) 123.3771 estimate D2E/DX2 ! ! A20 A(2,11,13) 123.6062 estimate D2E/DX2 ! ! A21 A(12,11,13) 113.015 estimate D2E/DX2 ! ! A22 A(3,14,15) 123.3771 estimate D2E/DX2 ! ! A23 A(3,14,16) 123.6061 estimate D2E/DX2 ! ! A24 A(15,14,16) 113.015 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 13.2933 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -165.1302 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -167.7811 estimate D2E/DX2 ! ! D4 D(7,1,2,11) 13.7954 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.8161 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.0363 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.6842 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.1681 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -18.8888 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 159.5023 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 159.502 estimate D2E/DX2 ! ! D12 D(11,2,3,14) -22.1069 estimate D2E/DX2 ! ! D13 D(1,2,11,12) -1.6268 estimate D2E/DX2 ! ! D14 D(1,2,11,13) 177.8525 estimate D2E/DX2 ! ! D15 D(3,2,11,12) -179.9495 estimate D2E/DX2 ! ! D16 D(3,2,11,13) -0.4702 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 13.2929 estimate D2E/DX2 ! ! D18 D(2,3,4,8) -167.7813 estimate D2E/DX2 ! ! D19 D(14,3,4,5) -165.1309 estimate D2E/DX2 ! ! D20 D(14,3,4,8) 13.7948 estimate D2E/DX2 ! ! D21 D(2,3,14,15) -179.9497 estimate D2E/DX2 ! ! D22 D(2,3,14,16) -0.4704 estimate D2E/DX2 ! ! D23 D(4,3,14,15) -1.6266 estimate D2E/DX2 ! ! D24 D(4,3,14,16) 177.8527 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.8156 estimate D2E/DX2 ! ! D26 D(3,4,5,9) 179.0366 estimate D2E/DX2 ! ! D27 D(8,4,5,6) -179.684 estimate D2E/DX2 ! ! D28 D(8,4,5,9) 0.1683 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -5.8903 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 174.2504 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 174.2506 estimate D2E/DX2 ! ! D32 D(9,5,6,10) -5.6087 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 -0.493421 -0.032895 0.000000 2 6 0 -1.795054 0.637907 0.168265 3 6 0 -1.795078 2.121486 0.060275 4 6 0 -0.493466 2.792330 0.228535 5 6 0 0.664058 2.104256 0.203652 6 6 0 0.664081 0.655216 0.024887 7 1 0 -0.516579 -1.114529 -0.127093 8 1 0 -0.516658 3.873964 0.355624 9 1 0 1.630216 2.593798 0.311730 10 1 0 1.630255 0.165705 -0.083190 11 6 0 -2.903501 -0.069813 0.436892 12 1 0 -2.915675 -1.146215 0.518442 13 1 0 -3.872590 0.377045 0.601718 14 6 0 -2.903550 2.829171 -0.208342 15 1 0 -2.915759 3.905573 -0.289890 16 1 0 -3.872626 2.382282 -0.373162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473953 0.000000 3 C 2.517797 1.487504 0.000000 4 C 2.834453 2.517796 1.473953 0.000000 5 C 2.438984 2.863330 2.463372 1.346821 0.000000 6 C 1.346821 2.463372 2.863331 2.438984 1.460025 7 H 1.089322 2.189239 3.484460 3.923080 3.444398 8 H 3.923080 3.484460 2.189239 1.089322 2.132851 9 H 3.392127 3.946969 3.466836 2.134564 1.088483 10 H 2.134564 3.466835 3.946970 3.392127 2.184902 11 C 2.449637 1.342268 2.484398 3.747472 4.184310 12 H 2.715801 2.135769 3.484756 4.632848 4.845528 13 H 3.456718 2.138244 2.766277 4.170293 4.870615 14 C 3.747472 2.484398 1.342268 2.449637 3.663750 15 H 4.632849 3.484756 2.135769 2.715802 4.037749 16 H 4.170294 2.766277 2.138244 3.456718 4.581649 6 7 8 9 10 6 C 0.000000 7 H 2.132851 0.000000 8 H 3.444397 5.011794 0.000000 9 H 2.184902 4.307318 2.499965 0.000000 10 H 1.088483 2.499965 4.307317 2.459999 0.000000 11 C 3.663749 2.665878 4.610532 5.259761 4.569563 12 H 4.037747 2.484628 5.566327 5.890293 4.769547 13 H 4.581648 3.744164 4.852967 5.939610 5.549331 14 C 4.184312 4.610532 2.665877 4.569564 5.259763 15 H 4.845530 5.566327 2.484627 4.769549 5.890296 16 H 4.870617 4.852967 3.744164 5.549332 5.939613 11 12 13 14 15 11 C 0.000000 12 H 1.079556 0.000000 13 H 1.079807 1.800817 0.000000 14 C 2.969922 4.041294 2.758289 0.000000 15 H 4.041294 5.116050 3.763110 1.079556 0.000000 16 H 2.758289 3.763111 2.229656 1.079807 1.800817 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 -0.679505 1.404694 -0.188051 2 6 0 0.622118 0.743599 0.015093 3 6 0 0.622121 -0.743598 -0.015096 4 6 0 -0.679501 -1.404696 0.188047 5 6 0 -1.837015 -0.718850 0.127184 6 6 0 -1.837017 0.718847 -0.127181 7 1 0 -0.656331 2.478193 -0.371584 8 1 0 -0.656325 -2.478196 0.371576 9 1 0 -2.803181 -1.202050 0.260738 10 1 0 -2.803184 1.202044 -0.260731 11 6 0 1.730577 1.464394 0.246307 12 1 0 1.742766 2.543589 0.271405 13 1 0 2.699659 1.026761 0.434296 14 6 0 1.730582 -1.464389 -0.246305 15 1 0 1.742775 -2.543584 -0.271400 16 1 0 2.699664 -1.026754 -0.434290 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1866068 2.3575761 1.3820467 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.284077706689 2.654487113943 -0.355365599097 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 1.175633408994 1.405198987134 0.028520700374 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 1.175637371701 -1.405196797391 -0.028527330022 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 -1.284070996444 -2.654490636788 0.355357679005 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 -3.471455035263 -1.358430365439 0.240343340867 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 -3.471458912292 1.358423298530 -0.240336814963 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 -1.240285400448 4.683106941006 -0.702192790566 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.240274326366 -4.683111728026 0.702176213532 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 -5.297243808719 -2.271545016899 0.492723572088 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.297250552499 2.271533954606 -0.492709665616 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.270315692496 2.767302675743 0.465453242658 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 3.293350824477 4.806685722015 0.512881200834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 5.101616222309 1.940296866564 0.820700501636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.270325405567 -2.767295011080 -0.465448196256 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 3.293366898975 -4.806678043003 -0.512871834477 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 5.101624773851 -1.940284284176 -0.820689332825 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 186.7400161939 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) = 0.874193593218E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 -- -1.08714 -1.00777 -0.98596 -0.90109 -0.83158 Alpha occ. eigenvalues -- -0.76256 -0.71849 -0.62460 -0.60066 -0.59135 Alpha occ. eigenvalues -- -0.52564 -0.51967 -0.50871 -0.48656 -0.48322 Alpha occ. eigenvalues -- -0.44508 -0.42432 -0.39452 -0.39223 -0.31741 Alpha virt. eigenvalues -- -0.02349 0.04216 0.04231 0.09507 0.14373 Alpha virt. eigenvalues -- 0.14790 0.15760 0.17046 0.19314 0.20036 Alpha virt. eigenvalues -- 0.20254 0.21470 0.21790 0.22177 0.22199 Alpha virt. eigenvalues -- 0.22617 0.22698 0.23044 0.23208 0.24189 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08714 -1.00777 -0.98596 -0.90109 -0.83158 1 1 C 1S 0.35024 0.13630 0.37704 -0.28554 -0.21267 2 1PX 0.00276 -0.18000 0.03702 0.18730 -0.15606 3 1PY -0.11796 -0.05422 -0.00092 0.01513 0.01031 4 1PZ 0.02090 -0.00196 0.01216 0.01599 -0.00320 5 2 C 1S 0.39224 -0.30371 0.30455 0.14274 -0.16147 6 1PX -0.05329 -0.18070 -0.00276 0.16435 0.24332 7 1PY -0.04620 0.01737 0.20324 0.09411 0.07124 8 1PZ -0.00230 -0.01898 0.00705 0.04384 0.03488 9 3 C 1S 0.39224 -0.30371 -0.30455 -0.14274 -0.16147 10 1PX -0.05329 -0.18070 0.00276 -0.16435 0.24332 11 1PY 0.04620 -0.01737 0.20324 0.09411 -0.07124 12 1PZ 0.00230 0.01898 0.00705 0.04384 -0.03487 13 4 C 1S 0.35024 0.13630 -0.37704 0.28554 -0.21267 14 1PX 0.00276 -0.18000 -0.03701 -0.18730 -0.15606 15 1PY 0.11796 0.05422 -0.00092 0.01513 -0.01031 16 1PZ -0.02090 0.00197 0.01216 0.01599 0.00320 17 5 C 1S 0.33460 0.36930 -0.17414 0.28641 0.28490 18 1PX 0.11632 0.02730 -0.08450 0.07266 -0.19204 19 1PY 0.04557 0.05904 0.11935 -0.18539 0.12361 20 1PZ -0.01224 -0.01135 -0.01199 0.03036 -0.01716 21 6 C 1S 0.33460 0.36930 0.17414 -0.28641 0.28490 22 1PX 0.11632 0.02730 0.08450 -0.07266 -0.19204 23 1PY -0.04557 -0.05904 0.11935 -0.18539 -0.12361 24 1PZ 0.01224 0.01135 -0.01199 0.03036 0.01716 25 7 H 1S 0.10888 0.03221 0.17332 -0.11842 -0.08938 26 8 H 1S 0.10888 0.03221 -0.17332 0.11842 -0.08938 27 9 H 1S 0.09853 0.14362 -0.06994 0.14028 0.19433 28 10 H 1S 0.09853 0.14362 0.06994 -0.14028 0.19433 29 11 C 1S 0.18701 -0.33407 0.30851 0.35056 0.29769 30 1PX -0.08702 0.06574 -0.10793 -0.03513 0.10442 31 1PY -0.06162 0.08487 -0.00912 -0.01099 0.01143 32 1PZ -0.01698 0.01951 -0.01989 -0.00294 0.01463 33 12 H 1S 0.06183 -0.11400 0.13956 0.15517 0.14548 34 13 H 1S 0.06639 -0.14701 0.09293 0.14178 0.19577 35 14 C 1S 0.18701 -0.33407 -0.30851 -0.35056 0.29769 36 1PX -0.08702 0.06574 0.10793 0.03513 0.10442 37 1PY 0.06162 -0.08487 -0.00912 -0.01099 -0.01143 38 1PZ 0.01698 -0.01951 -0.01989 -0.00294 -0.01463 39 15 H 1S 0.06183 -0.11400 -0.13956 -0.15517 0.14548 40 16 H 1S 0.06639 -0.14701 -0.09293 -0.14178 0.19577 6 7 8 9 10 O O O O O Eigenvalues -- -0.76256 -0.71849 -0.62460 -0.60066 -0.59135 1 1 C 1S 0.27528 0.14091 -0.01492 -0.06807 -0.17123 2 1PX -0.03885 0.28839 -0.05415 0.28712 -0.02941 3 1PY 0.20744 0.02125 -0.28682 -0.07604 -0.21149 4 1PZ -0.02646 0.00989 0.04168 0.05053 0.06066 5 2 C 1S -0.22356 0.19777 -0.09922 0.03166 0.21143 6 1PX -0.03259 -0.15831 -0.14415 -0.16555 0.13999 7 1PY 0.30771 0.11348 -0.06775 0.26749 0.08000 8 1PZ -0.00151 -0.05327 0.00022 -0.00344 0.07469 9 3 C 1S -0.22356 -0.19777 -0.09922 0.03165 -0.21143 10 1PX -0.03259 0.15831 -0.14415 -0.16555 -0.13999 11 1PY -0.30771 0.11348 0.06775 -0.26749 0.08000 12 1PZ 0.00151 -0.05327 -0.00022 0.00344 0.07469 13 4 C 1S 0.27528 -0.14091 -0.01492 -0.06807 0.17123 14 1PX -0.03885 -0.28839 -0.05415 0.28712 0.02941 15 1PY -0.20744 0.02125 0.28682 0.07604 -0.21149 16 1PZ 0.02646 0.00989 -0.04168 -0.05053 0.06065 17 5 C 1S -0.09000 0.24301 -0.02704 0.02896 -0.18280 18 1PX 0.10703 -0.08469 0.34820 -0.13295 0.13823 19 1PY -0.20315 -0.14321 0.15229 0.28988 0.07906 20 1PZ 0.02850 0.03187 -0.03489 -0.05410 -0.00867 21 6 C 1S -0.09000 -0.24301 -0.02704 0.02896 0.18280 22 1PX 0.10703 0.08469 0.34820 -0.13295 -0.13823 23 1PY 0.20315 -0.14321 -0.15229 -0.28988 0.07906 24 1PZ -0.02850 0.03187 0.03488 0.05410 -0.00867 25 7 H 1S 0.25050 0.08023 -0.19396 -0.07753 -0.24152 26 8 H 1S 0.25050 -0.08023 -0.19396 -0.07752 0.24152 27 9 H 1S -0.04257 0.19813 -0.26492 0.00543 -0.20175 28 10 H 1S -0.04257 -0.19813 -0.26492 0.00543 0.20175 29 11 C 1S 0.17414 -0.24923 0.09279 0.02348 -0.03909 30 1PX 0.05779 -0.20932 0.23743 -0.20136 -0.26895 31 1PY 0.17859 -0.06007 0.11261 0.28229 -0.24609 32 1PZ 0.01387 -0.05427 0.06042 -0.02036 -0.03776 33 12 H 1S 0.18770 -0.15944 0.11838 0.18918 -0.19350 34 13 H 1S 0.07791 -0.21256 0.16766 -0.19006 -0.11813 35 14 C 1S 0.17414 0.24923 0.09279 0.02348 0.03909 36 1PX 0.05779 0.20932 0.23743 -0.20136 0.26895 37 1PY -0.17859 -0.06007 -0.11261 -0.28229 -0.24609 38 1PZ -0.01387 -0.05427 -0.06042 0.02036 -0.03776 39 15 H 1S 0.18770 0.15944 0.11838 0.18918 0.19349 40 16 H 1S 0.07791 0.21256 0.16766 -0.19005 0.11813 11 12 13 14 15 O O O O O Eigenvalues -- -0.52564 -0.51967 -0.50871 -0.48656 -0.48322 1 1 C 1S -0.06680 0.02543 -0.07237 -0.01239 0.06873 2 1PX 0.03985 0.20944 0.10921 -0.06044 0.19396 3 1PY 0.43791 0.05189 -0.13513 0.09559 0.16897 4 1PZ -0.10449 -0.02319 -0.05600 0.33113 -0.02195 5 2 C 1S -0.04053 0.05335 -0.00040 -0.04244 -0.06597 6 1PX 0.17534 -0.30828 -0.13076 -0.03140 -0.00781 7 1PY 0.02066 -0.24101 0.04454 0.00123 0.16474 8 1PZ -0.01063 -0.05549 -0.15809 0.36724 -0.02097 9 3 C 1S 0.04053 0.05335 0.00040 0.04244 -0.06597 10 1PX -0.17535 -0.30828 0.13076 0.03140 -0.00780 11 1PY 0.02066 0.24101 0.04454 0.00124 -0.16474 12 1PZ -0.01062 0.05549 -0.15809 0.36724 0.02099 13 4 C 1S 0.06680 0.02543 0.07237 0.01238 0.06873 14 1PX -0.03985 0.20944 -0.10921 0.06043 0.19396 15 1PY 0.43791 -0.05190 -0.13513 0.09560 -0.16896 16 1PZ -0.10449 0.02319 -0.05600 0.33113 0.02197 17 5 C 1S 0.02630 -0.05052 -0.06945 0.00914 0.01776 18 1PX 0.31130 -0.27577 0.13006 0.00137 -0.00658 19 1PY 0.01725 -0.06247 0.00258 0.05932 0.39875 20 1PZ -0.05926 0.02951 -0.08828 0.33730 -0.06964 21 6 C 1S -0.02630 -0.05052 0.06945 -0.00914 0.01776 22 1PX -0.31131 -0.27577 -0.13006 -0.00137 -0.00658 23 1PY 0.01725 0.06247 0.00258 0.05934 -0.39875 24 1PZ -0.05926 -0.02951 -0.08828 0.33730 0.06966 25 7 H 1S 0.29129 0.06139 -0.11999 0.02563 0.17015 26 8 H 1S -0.29129 0.06139 0.11999 -0.02564 0.17015 27 9 H 1S -0.19756 0.17987 -0.13558 0.01648 -0.12916 28 10 H 1S 0.19756 0.17987 0.13558 -0.01647 -0.12916 29 11 C 1S -0.01979 -0.02010 -0.02697 -0.02068 -0.02505 30 1PX -0.13796 0.33295 -0.13489 -0.15775 0.14083 31 1PY -0.02577 0.12204 0.43381 0.15435 -0.28667 32 1PZ -0.05565 0.07226 -0.10556 0.21170 0.00269 33 12 H 1S -0.02335 0.08725 0.29366 0.10774 -0.22578 34 13 H 1S -0.09650 0.18635 -0.22483 -0.12608 0.18211 35 14 C 1S 0.01979 -0.02010 0.02697 0.02068 -0.02505 36 1PX 0.13796 0.33295 0.13488 0.15775 0.14084 37 1PY -0.02577 -0.12204 0.43381 0.15433 0.28667 38 1PZ -0.05565 -0.07226 -0.10556 0.21170 -0.00268 39 15 H 1S 0.02335 0.08725 -0.29367 -0.10773 -0.22578 40 16 H 1S 0.09651 0.18635 0.22483 0.12608 0.18212 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42432 -0.39452 -0.39223 -0.31741 1 1 C 1S 0.01893 0.03103 -0.01549 0.01041 -0.00455 2 1PX 0.33042 0.10946 -0.04297 0.05964 0.01678 3 1PY -0.02730 -0.24972 0.04325 -0.15197 -0.04857 4 1PZ 0.12274 0.15813 0.21048 -0.38710 -0.36789 5 2 C 1S 0.05977 -0.02271 -0.00117 -0.00947 -0.00781 6 1PX -0.29309 -0.13678 0.08921 0.02603 -0.02917 7 1PY 0.01393 0.35661 0.00731 0.10948 0.01113 8 1PZ 0.01404 0.08065 -0.35605 -0.33665 0.23130 9 3 C 1S -0.05977 -0.02271 0.00117 -0.00947 -0.00781 10 1PX 0.29309 -0.13678 -0.08921 0.02603 -0.02917 11 1PY 0.01393 -0.35661 0.00731 -0.10948 -0.01113 12 1PZ 0.01405 -0.08065 -0.35606 0.33665 -0.23130 13 4 C 1S -0.01893 0.03103 0.01549 0.01041 -0.00455 14 1PX -0.33042 0.10946 0.04296 0.05964 0.01679 15 1PY -0.02730 0.24972 0.04325 0.15197 0.04857 16 1PZ 0.12274 -0.15813 0.21048 0.38711 0.36789 17 5 C 1S -0.02585 -0.02214 -0.00649 0.00270 -0.00135 18 1PX 0.29643 -0.06695 0.00217 0.00705 0.00863 19 1PY 0.00888 -0.26910 0.08090 -0.02043 0.06352 20 1PZ 0.09556 -0.00907 0.42445 0.26066 0.31959 21 6 C 1S 0.02585 -0.02214 0.00649 0.00270 -0.00135 22 1PX -0.29643 -0.06695 -0.00217 0.00705 0.00863 23 1PY 0.00888 0.26910 0.08090 0.02043 -0.06352 24 1PZ 0.09556 0.00907 0.42445 -0.26066 -0.31959 25 7 H 1S -0.02324 -0.22328 -0.00536 -0.07102 0.01122 26 8 H 1S 0.02324 -0.22328 0.00536 -0.07102 0.01122 27 9 H 1S -0.23193 0.14282 0.00881 0.03512 0.00291 28 10 H 1S 0.23193 0.14282 -0.00881 0.03512 0.00291 29 11 C 1S -0.04118 0.02315 0.01274 0.00684 0.01359 30 1PX 0.26967 0.02030 0.06507 0.06173 -0.10229 31 1PY -0.05580 -0.21383 -0.02000 -0.02132 -0.02490 32 1PZ 0.11239 0.08158 -0.35356 -0.34264 0.43561 33 12 H 1S -0.06484 -0.17349 -0.01578 -0.02604 -0.00740 34 13 H 1S 0.19582 0.12508 0.00693 0.01482 -0.00159 35 14 C 1S 0.04118 0.02315 -0.01274 0.00684 0.01359 36 1PX -0.26967 0.02030 -0.06506 0.06173 -0.10229 37 1PY -0.05580 0.21382 -0.02001 0.02132 0.02490 38 1PZ 0.11239 -0.08159 -0.35356 0.34263 -0.43561 39 15 H 1S 0.06484 -0.17349 0.01578 -0.02604 -0.00740 40 16 H 1S -0.19581 0.12508 -0.00693 0.01482 -0.00159 21 22 23 24 25 V V V V V Eigenvalues -- -0.02349 0.04216 0.04231 0.09507 0.14373 1 1 C 1S -0.01117 -0.01354 -0.01589 0.01188 -0.07181 2 1PX 0.01088 -0.02759 -0.04742 0.02627 -0.08951 3 1PY -0.05590 0.05131 0.08385 0.05419 0.17633 4 1PZ -0.36929 0.23919 0.40782 0.34403 -0.06438 5 2 C 1S 0.00896 0.00304 -0.00199 0.00618 -0.10406 6 1PX 0.04250 -0.07217 0.05475 0.11263 -0.12916 7 1PY -0.00556 -0.01421 0.03370 0.00510 0.49135 8 1PZ -0.24072 0.35307 -0.37394 -0.41695 0.01135 9 3 C 1S -0.00896 0.00304 0.00199 0.00618 0.10406 10 1PX -0.04250 -0.07217 -0.05475 0.11263 0.12916 11 1PY -0.00557 0.01421 0.03370 -0.00510 0.49135 12 1PZ -0.24072 -0.35304 -0.37396 0.41695 0.01135 13 4 C 1S 0.01117 -0.01354 0.01589 0.01188 0.07181 14 1PX -0.01088 -0.02759 0.04742 0.02627 0.08950 15 1PY -0.05590 -0.05131 0.08384 -0.05419 0.17633 16 1PZ -0.36929 -0.23922 0.40780 -0.34403 -0.06438 17 5 C 1S -0.00345 -0.00795 -0.00408 0.01457 0.08654 18 1PX 0.01184 0.01331 -0.02022 0.03909 -0.01610 19 1PY 0.06345 0.08479 -0.03354 0.04863 0.29414 20 1PZ 0.33088 0.44807 -0.24732 0.33786 -0.03988 21 6 C 1S 0.00345 -0.00795 0.00408 0.01456 -0.08654 22 1PX -0.01184 0.01330 0.02022 0.03909 0.01610 23 1PY 0.06345 -0.08479 -0.03355 -0.04863 0.29414 24 1PZ 0.33088 -0.44805 -0.24736 -0.33786 -0.03988 25 7 H 1S -0.00339 0.01850 -0.01190 -0.01862 -0.19443 26 8 H 1S 0.00339 0.01850 0.01190 -0.01862 0.19443 27 9 H 1S -0.00093 0.00532 0.01226 0.01223 0.07691 28 10 H 1S 0.00093 0.00533 -0.01226 0.01223 -0.07691 29 11 C 1S 0.00970 0.00398 0.00057 -0.02854 -0.01766 30 1PX -0.10096 0.05480 -0.07083 -0.01845 0.01570 31 1PY -0.01386 0.00155 -0.00857 0.01322 0.10353 32 1PZ 0.41980 -0.31233 0.33448 0.26673 -0.00869 33 12 H 1S 0.00240 -0.00277 -0.00898 0.00650 -0.15033 34 13 H 1S -0.00233 0.00252 0.01026 -0.00275 0.09491 35 14 C 1S -0.00970 0.00399 -0.00057 -0.02854 0.01766 36 1PX 0.10096 0.05479 0.07083 -0.01845 -0.01570 37 1PY -0.01386 -0.00155 -0.00857 -0.01322 0.10353 38 1PZ 0.41980 0.31230 0.33451 -0.26673 -0.00869 39 15 H 1S -0.00240 -0.00277 0.00898 0.00650 0.15033 40 16 H 1S 0.00233 0.00252 -0.01026 -0.00275 -0.09491 26 27 28 29 30 V V V V V Eigenvalues -- 0.14790 0.15760 0.17046 0.19314 0.20036 1 1 C 1S 0.16968 -0.11237 0.15471 -0.28969 0.21372 2 1PX 0.39121 -0.15861 0.36059 0.16338 -0.20873 3 1PY -0.15414 0.11645 -0.02320 0.27199 -0.10495 4 1PZ 0.02455 -0.02066 0.03337 -0.05523 0.01144 5 2 C 1S -0.16506 0.38013 -0.20171 0.18084 -0.22821 6 1PX 0.38124 -0.16493 0.26009 -0.00112 -0.22377 7 1PY -0.12339 -0.29101 -0.12901 0.11624 -0.07313 8 1PZ 0.12377 -0.02135 0.02663 0.03062 -0.04032 9 3 C 1S -0.16506 -0.38013 0.20172 0.18084 0.22821 10 1PX 0.38124 0.16493 -0.26009 -0.00111 0.22378 11 1PY 0.12339 -0.29101 -0.12901 -0.11624 -0.07313 12 1PZ -0.12376 -0.02135 0.02663 -0.03062 -0.04032 13 4 C 1S 0.16968 0.11237 -0.15471 -0.28969 -0.21372 14 1PX 0.39121 0.15861 -0.36059 0.16338 0.20873 15 1PY 0.15414 0.11645 -0.02320 -0.27199 -0.10495 16 1PZ -0.02455 -0.02066 0.03337 0.05523 0.01144 17 5 C 1S -0.01328 0.18338 0.15073 0.17112 0.33927 18 1PX 0.12681 0.03550 -0.12111 0.37016 0.15301 19 1PY -0.01885 0.35599 0.36872 -0.11315 -0.03730 20 1PZ -0.02290 -0.06738 -0.06383 -0.01332 -0.00005 21 6 C 1S -0.01328 -0.18338 -0.15073 0.17112 -0.33927 22 1PX 0.12681 -0.03550 0.12111 0.37016 -0.15301 23 1PY 0.01885 0.35599 0.36872 0.11315 -0.03729 24 1PZ 0.02290 -0.06738 -0.06383 0.01332 -0.00005 25 7 H 1S 0.01182 -0.03341 -0.13553 -0.05079 -0.06909 26 8 H 1S 0.01182 0.03341 0.13553 -0.05079 0.06909 27 9 H 1S 0.17024 0.07221 -0.07681 0.14779 -0.16005 28 10 H 1S 0.17024 -0.07221 0.07681 0.14779 0.16004 29 11 C 1S -0.04735 -0.06212 0.03916 -0.11169 0.16615 30 1PX 0.14121 0.03420 0.01866 0.07260 -0.25779 31 1PY 0.00799 -0.02374 -0.05071 0.15952 -0.14048 32 1PZ 0.00136 -0.00110 0.01166 0.00664 -0.05638 33 12 H 1S 0.05603 0.11508 0.03553 -0.08693 0.01097 34 13 H 1S -0.13793 0.00758 -0.10568 0.10346 0.05561 35 14 C 1S -0.04735 0.06212 -0.03916 -0.11169 -0.16615 36 1PX 0.14121 -0.03420 -0.01865 0.07260 0.25780 37 1PY -0.00799 -0.02374 -0.05071 -0.15952 -0.14048 38 1PZ -0.00136 -0.00110 0.01166 -0.00664 -0.05638 39 15 H 1S 0.05603 -0.11508 -0.03553 -0.08693 -0.01097 40 16 H 1S -0.13793 -0.00758 0.10568 0.10346 -0.05561 31 32 33 34 35 V V V V V Eigenvalues -- 0.20254 0.21470 0.21790 0.22177 0.22199 1 1 C 1S -0.16832 0.13089 -0.13376 0.23124 0.24346 2 1PX 0.02188 -0.18584 -0.10497 -0.01327 -0.06909 3 1PY -0.11349 -0.07949 -0.32209 0.07735 0.15255 4 1PZ 0.03454 0.00067 0.04369 -0.01231 -0.03097 5 2 C 1S -0.19619 0.19701 0.14319 -0.08225 0.00510 6 1PX -0.19742 0.23002 0.14310 0.06590 0.03863 7 1PY -0.12761 0.12791 0.11943 -0.10973 0.04802 8 1PZ -0.07040 0.03008 0.02222 0.01250 0.00558 9 3 C 1S -0.19619 -0.19701 0.14319 -0.08225 -0.00509 10 1PX -0.19742 -0.23002 0.14310 0.06590 -0.03864 11 1PY 0.12760 0.12791 -0.11943 0.10973 0.04801 12 1PZ 0.07040 0.03008 -0.02222 -0.01250 0.00558 13 4 C 1S -0.16833 -0.13089 -0.13376 0.23123 -0.24347 14 1PX 0.02188 0.18584 -0.10497 -0.01327 0.06909 15 1PY 0.11349 -0.07949 0.32209 -0.07734 0.15256 16 1PZ -0.03454 0.00067 -0.04369 0.01231 -0.03097 17 5 C 1S -0.13917 0.30445 -0.07972 -0.12265 -0.09546 18 1PX 0.22446 -0.03608 -0.06264 -0.01263 0.26434 19 1PY 0.07327 -0.11019 0.02528 0.10284 -0.09519 20 1PZ -0.02300 0.02205 -0.00400 -0.01623 0.00726 21 6 C 1S -0.13918 -0.30445 -0.07972 -0.12264 0.09547 22 1PX 0.22446 0.03608 -0.06264 -0.01264 -0.26434 23 1PY -0.07327 -0.11019 -0.02527 -0.10284 -0.09519 24 1PZ 0.02300 0.02205 0.00400 0.01623 0.00726 25 7 H 1S 0.24190 -0.02254 0.39172 -0.22861 -0.30483 26 8 H 1S 0.24190 0.02254 0.39172 -0.22860 0.30484 27 9 H 1S 0.32774 -0.30182 0.01266 0.11683 0.22834 28 10 H 1S 0.32774 0.30182 0.01266 0.11682 -0.22834 29 11 C 1S 0.11651 -0.08934 -0.06472 0.02265 -0.00283 30 1PX -0.25971 0.27948 0.09351 -0.24496 0.17977 31 1PY -0.15889 0.15172 0.27350 0.29525 -0.19675 32 1PZ -0.04175 0.06566 0.02712 -0.04302 0.03390 33 12 H 1S 0.05712 -0.06805 -0.22333 -0.29046 0.20223 34 13 H 1S 0.07454 -0.12946 0.08257 0.30173 -0.24824 35 14 C 1S 0.11651 0.08934 -0.06472 0.02265 0.00283 36 1PX -0.25971 -0.27948 0.09351 -0.24496 -0.17976 37 1PY 0.15889 0.15172 -0.27350 -0.29526 -0.19674 38 1PZ 0.04175 0.06566 -0.02712 0.04303 0.03389 39 15 H 1S 0.05712 0.06805 -0.22333 -0.29047 -0.20222 40 16 H 1S 0.07454 0.12946 0.08257 0.30174 0.24822 36 37 38 39 40 V V V V V Eigenvalues -- 0.22617 0.22698 0.23044 0.23208 0.24189 1 1 C 1S 0.08940 0.00868 0.20334 -0.07553 -0.10527 2 1PX -0.21768 -0.04915 0.01767 0.13711 0.01266 3 1PY 0.08037 -0.33551 0.12597 0.02305 0.09177 4 1PZ -0.02605 0.05403 -0.01642 0.01354 -0.01046 5 2 C 1S 0.13277 -0.03877 0.08624 -0.12553 -0.00874 6 1PX -0.02730 0.09615 0.10662 -0.11375 -0.21026 7 1PY 0.09860 0.05350 -0.22610 -0.12605 -0.07735 8 1PZ -0.00882 0.00758 0.01336 -0.03337 -0.02825 9 3 C 1S 0.13277 0.03877 -0.08624 -0.12553 0.00874 10 1PX -0.02730 -0.09615 -0.10662 -0.11375 0.21026 11 1PY -0.09860 0.05350 -0.22610 0.12605 -0.07735 12 1PZ 0.00882 0.00758 0.01336 0.03337 -0.02825 13 4 C 1S 0.08940 -0.00868 -0.20334 -0.07553 0.10527 14 1PX -0.21768 0.04915 -0.01767 0.13711 -0.01266 15 1PY -0.08038 -0.33551 0.12597 -0.02305 0.09177 16 1PZ 0.02605 0.05402 -0.01642 -0.01354 -0.01046 17 5 C 1S -0.25302 0.05302 -0.05763 0.15144 -0.04434 18 1PX 0.09206 0.34168 0.12755 -0.00550 -0.12351 19 1PY 0.19675 0.18011 -0.06840 -0.11353 -0.01058 20 1PZ -0.03990 -0.04474 0.00651 0.02395 0.00533 21 6 C 1S -0.25302 -0.05302 0.05762 0.15144 0.04434 22 1PX 0.09206 -0.34168 -0.12755 -0.00550 0.12351 23 1PY -0.19675 0.18011 -0.06840 0.11353 -0.01058 24 1PZ 0.03990 -0.04474 0.00651 -0.02395 0.00533 25 7 H 1S -0.12386 0.28538 -0.23139 0.04499 0.00803 26 8 H 1S -0.12386 -0.28538 0.23139 0.04499 -0.00803 27 9 H 1S 0.31044 0.28979 0.10270 -0.14355 -0.05798 28 10 H 1S 0.31044 -0.28979 -0.10270 -0.14355 0.05798 29 11 C 1S 0.14275 0.07724 0.06945 0.41148 0.40335 30 1PX 0.25741 0.08135 -0.11037 0.02350 0.13873 31 1PY 0.00528 0.08677 0.34099 0.08832 0.00706 32 1PZ 0.05171 0.02318 -0.01512 0.00905 0.02820 33 12 H 1S -0.09454 -0.13768 -0.34384 -0.36106 -0.26593 34 13 H 1S -0.29414 -0.09657 0.17879 -0.24882 -0.39354 35 14 C 1S 0.14275 -0.07724 -0.06945 0.41148 -0.40335 36 1PX 0.25741 -0.08135 0.11037 0.02350 -0.13873 37 1PY -0.00528 0.08677 0.34099 -0.08832 0.00706 38 1PZ -0.05171 0.02318 -0.01512 -0.00905 0.02820 39 15 H 1S -0.09454 0.13768 0.34384 -0.36106 0.26593 40 16 H 1S -0.29414 0.09657 -0.17879 -0.24882 0.39354 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11378 2 1PX 0.01208 0.97926 3 1PY 0.06436 0.00215 1.06857 4 1PZ -0.01227 -0.00229 -0.00911 1.00780 5 2 C 1S 0.26861 0.41765 -0.22950 0.06782 1.08964 6 1PX -0.41169 -0.49841 0.30581 -0.11555 -0.00849 7 1PY 0.20695 0.29359 -0.06584 0.04432 -0.01369 8 1PZ -0.06534 -0.11013 0.06934 0.24524 -0.00553 9 3 C 1S -0.01197 -0.02048 0.01877 -0.00442 0.27380 10 1PX 0.00046 0.00223 0.01447 0.00075 0.00126 11 1PY -0.01662 -0.03189 0.02509 -0.00851 0.47212 12 1PZ -0.00174 -0.00600 0.00971 0.00731 0.00482 13 4 C 1S -0.01950 -0.00092 0.01357 -0.00036 -0.01197 14 1PX -0.00092 -0.01545 -0.00259 -0.02522 -0.02048 15 1PY -0.01357 0.00259 0.00018 -0.04357 -0.01877 16 1PZ 0.00036 0.02522 -0.04357 -0.25882 0.00442 17 5 C 1S 0.00150 0.00230 0.01281 -0.00358 -0.02457 18 1PX -0.00750 0.00953 -0.00782 0.00633 -0.01027 19 1PY -0.00436 0.02128 0.01929 -0.00164 -0.01774 20 1PZ 0.00198 -0.00368 -0.00848 -0.00033 -0.00661 21 6 C 1S 0.31800 -0.42693 -0.26926 0.02280 -0.00174 22 1PX 0.44394 -0.41596 -0.33191 -0.01432 -0.01868 23 1PY 0.24860 -0.32964 -0.04547 0.15238 -0.00027 24 1PZ -0.02522 -0.01376 0.15629 0.89640 0.00057 25 7 H 1S 0.56915 0.01664 0.78675 -0.13217 -0.01538 26 8 H 1S 0.00765 0.00070 -0.00308 -0.00077 0.03880 27 9 H 1S 0.03884 -0.04376 -0.03028 -0.00742 0.00576 28 10 H 1S -0.01843 0.01196 0.01308 -0.00018 0.05081 29 11 C 1S -0.01910 -0.01408 -0.00647 -0.00006 0.32979 30 1PX 0.02630 0.02506 -0.02250 -0.00338 -0.42671 31 1PY -0.01296 0.00522 -0.00414 0.00490 -0.28106 32 1PZ 0.01081 0.01185 0.00302 0.00463 -0.09554 33 12 H 1S -0.01949 -0.01953 0.01248 0.00027 -0.00786 34 13 H 1S 0.05494 0.06823 -0.02948 0.00646 -0.00691 35 14 C 1S 0.01951 0.02707 -0.01715 0.00442 -0.01284 36 1PX -0.01738 -0.02526 0.01678 0.01154 0.00434 37 1PY 0.01712 0.02263 -0.01138 0.00566 -0.02794 38 1PZ 0.02318 0.02799 -0.00871 0.06772 -0.00346 39 15 H 1S -0.00736 -0.01081 0.00754 -0.00475 0.05370 40 16 H 1S 0.00411 0.00506 -0.00367 0.00426 -0.01721 6 7 8 9 10 6 1PX 0.94729 7 1PY 0.00269 0.94988 8 1PZ 0.00165 0.00306 0.95156 9 3 C 1S 0.00126 -0.47212 -0.00482 1.08964 10 1PX 0.08982 -0.00719 0.01176 -0.00849 0.94729 11 1PY 0.00719 -0.66147 -0.01796 0.01369 -0.00269 12 1PZ -0.01176 -0.01796 0.23775 0.00553 -0.00165 13 4 C 1S 0.00046 0.01662 0.00174 0.26861 -0.41169 14 1PX 0.00223 0.03189 0.00600 0.41765 -0.49841 15 1PY -0.01447 0.02509 0.00971 0.22950 -0.30581 16 1PZ -0.00075 -0.00851 0.00731 -0.06782 0.11555 17 5 C 1S 0.01853 0.00438 0.00469 -0.00174 0.00296 18 1PX 0.00081 0.01011 0.00001 -0.01868 0.01768 19 1PY 0.02521 -0.01234 -0.00768 0.00027 -0.00830 20 1PZ 0.00183 0.01823 -0.05478 -0.00057 0.00511 21 6 C 1S 0.00296 -0.00189 0.00176 -0.02457 0.01853 22 1PX 0.01768 -0.01982 0.01021 -0.01027 0.00081 23 1PY 0.00830 0.00491 0.00274 0.01774 -0.02521 24 1PZ -0.00511 -0.00609 0.00505 0.00661 -0.00183 25 7 H 1S 0.02643 -0.00237 -0.00405 0.03880 0.00306 26 8 H 1S 0.00306 -0.05920 -0.00640 -0.01538 0.02643 27 9 H 1S -0.00684 0.00066 0.00026 0.05081 -0.06673 28 10 H 1S -0.06673 0.03240 -0.01263 0.00576 -0.00684 29 11 C 1S 0.41512 0.26477 0.07997 -0.01284 -0.00351 30 1PX -0.34270 -0.31816 -0.25349 0.00434 -0.00343 31 1PY -0.32453 -0.07774 -0.07977 0.02794 -0.01155 32 1PZ -0.24830 -0.08752 0.88230 0.00347 0.00854 33 12 H 1S -0.01735 0.00790 -0.00186 0.05370 0.00269 34 13 H 1S -0.00061 -0.01865 0.00105 -0.01721 0.00009 35 14 C 1S -0.00352 0.01610 0.00131 0.32979 0.41512 36 1PX -0.00343 -0.01683 0.00955 -0.42671 -0.34271 37 1PY 0.01155 0.03238 -0.00429 0.28106 0.32453 38 1PZ -0.00854 0.00708 0.00686 0.09554 0.24829 39 15 H 1S 0.00270 -0.07652 -0.00155 -0.00786 -0.01735 40 16 H 1S 0.00009 0.02426 0.00138 -0.00691 -0.00061 11 12 13 14 15 11 1PY 0.94988 12 1PZ 0.00306 0.95156 13 4 C 1S -0.20695 0.06534 1.11378 14 1PX -0.29359 0.11013 0.01208 0.97926 15 1PY -0.06584 0.06934 -0.06436 -0.00215 1.06857 16 1PZ 0.04432 0.24524 0.01227 0.00229 -0.00911 17 5 C 1S 0.00189 -0.00176 0.31800 -0.42693 0.26926 18 1PX 0.01982 -0.01021 0.44394 -0.41596 0.33191 19 1PY 0.00491 0.00274 -0.24860 0.32964 -0.04547 20 1PZ -0.00609 0.00505 0.02522 0.01377 0.15629 21 6 C 1S -0.00438 -0.00469 0.00150 0.00230 -0.01281 22 1PX -0.01011 -0.00001 -0.00750 0.00953 0.00782 23 1PY -0.01234 -0.00768 0.00436 -0.02128 0.01929 24 1PZ 0.01823 -0.05478 -0.00198 0.00368 -0.00848 25 7 H 1S 0.05920 0.00640 0.00765 0.00070 0.00308 26 8 H 1S 0.00237 0.00405 0.56915 0.01664 -0.78675 27 9 H 1S -0.03240 0.01263 -0.01843 0.01196 -0.01308 28 10 H 1S -0.00066 -0.00026 0.03884 -0.04376 0.03028 29 11 C 1S -0.01610 -0.00131 0.01951 0.02707 0.01715 30 1PX 0.01683 -0.00955 -0.01738 -0.02526 -0.01678 31 1PY 0.03238 -0.00429 -0.01712 -0.02263 -0.01138 32 1PZ 0.00708 0.00686 -0.02318 -0.02799 -0.00871 33 12 H 1S 0.07652 0.00155 -0.00736 -0.01081 -0.00754 34 13 H 1S -0.02426 -0.00138 0.00411 0.00506 0.00367 35 14 C 1S -0.26477 -0.07997 -0.01910 -0.01408 0.00647 36 1PX 0.31816 0.25348 0.02630 0.02506 0.02250 37 1PY -0.07774 -0.07977 0.01296 -0.00522 -0.00414 38 1PZ -0.08751 0.88230 -0.01081 -0.01185 0.00302 39 15 H 1S -0.00790 0.00186 -0.01949 -0.01953 -0.01248 40 16 H 1S 0.01865 -0.00105 0.05494 0.06823 0.02948 16 17 18 19 20 16 1PZ 1.00780 17 5 C 1S -0.02280 1.10736 18 1PX 0.01432 -0.06428 1.04526 19 1PY 0.15238 -0.02439 0.03408 0.98985 20 1PZ 0.89640 0.00785 -0.00744 -0.00139 0.99587 21 6 C 1S 0.00358 0.26281 0.01106 0.46791 -0.08231 22 1PX -0.00633 0.01106 0.08365 0.00170 -0.00384 23 1PY -0.00164 -0.46791 -0.00169 -0.64656 0.16795 24 1PZ -0.00033 0.08231 0.00384 0.16796 0.27022 25 7 H 1S 0.00077 0.04877 0.00313 0.07365 -0.01709 26 8 H 1S 0.13217 -0.01688 -0.01599 0.00305 -0.00293 27 9 H 1S 0.00018 0.57153 -0.70782 -0.35530 0.09725 28 10 H 1S 0.00742 -0.01925 -0.00219 -0.02407 0.00138 29 11 C 1S -0.00442 0.00395 0.00168 0.00076 0.00262 30 1PX -0.01154 -0.00614 -0.00163 -0.00215 0.00432 31 1PY 0.00566 -0.00501 -0.00200 -0.00281 -0.00213 32 1PZ 0.06772 -0.00234 -0.00091 -0.00276 -0.01265 33 12 H 1S 0.00475 -0.00140 -0.00171 0.00080 -0.00343 34 13 H 1S -0.00426 -0.00215 -0.00009 -0.00289 0.00263 35 14 C 1S 0.00006 0.02234 0.02877 -0.01308 0.01305 36 1PX 0.00338 -0.02188 -0.02757 0.00618 -0.06026 37 1PY 0.00490 0.00903 0.01428 -0.00593 0.00797 38 1PZ 0.00463 0.01647 0.01143 -0.05052 -0.21359 39 15 H 1S -0.00027 0.00453 0.00608 -0.00049 0.00242 40 16 H 1S -0.00646 -0.00688 -0.01098 0.00317 -0.00590 21 22 23 24 25 21 6 C 1S 1.10736 22 1PX -0.06428 1.04526 23 1PY 0.02439 -0.03408 0.98985 24 1PZ -0.00785 0.00744 -0.00139 0.99587 25 7 H 1S -0.01688 -0.01599 -0.00305 0.00293 0.84862 26 8 H 1S 0.04877 0.00313 -0.07365 0.01709 0.01140 27 9 H 1S -0.01925 -0.00219 0.02407 -0.00138 -0.01325 28 10 H 1S 0.57153 -0.70782 0.35530 -0.09725 -0.01475 29 11 C 1S 0.02234 0.02877 0.01308 -0.01305 -0.00994 30 1PX -0.02188 -0.02757 -0.00618 0.06026 0.00127 31 1PY -0.00903 -0.01428 -0.00593 0.00797 0.00768 32 1PZ -0.01647 -0.01143 -0.05052 -0.21359 0.01907 33 12 H 1S 0.00453 0.00608 0.00049 -0.00242 0.01792 34 13 H 1S -0.00688 -0.01098 -0.00317 0.00590 0.00399 35 14 C 1S 0.00395 0.00168 -0.00076 -0.00262 -0.00687 36 1PX -0.00614 -0.00163 0.00215 -0.00432 0.00545 37 1PY 0.00501 0.00200 -0.00281 -0.00213 -0.00714 38 1PZ 0.00234 0.00091 -0.00276 -0.01265 -0.00774 39 15 H 1S -0.00140 -0.00171 -0.00080 0.00343 0.00965 40 16 H 1S -0.00215 -0.00009 0.00289 -0.00263 -0.00338 26 27 28 29 30 26 8 H 1S 0.84862 27 9 H 1S -0.01475 0.85376 28 10 H 1S -0.01325 -0.01056 0.85376 29 11 C 1S -0.00687 0.00526 -0.00673 1.12321 30 1PX 0.00545 -0.00489 0.00959 0.05184 1.07306 31 1PY 0.00714 -0.00304 0.00325 0.03316 -0.05205 32 1PZ 0.00774 -0.00348 0.00669 0.00885 0.00702 33 12 H 1S 0.00965 -0.00053 -0.00425 0.55642 -0.02188 34 13 H 1S -0.00338 0.00061 0.01172 0.55542 0.71385 35 14 C 1S -0.00994 -0.00673 0.00526 -0.01728 -0.01386 36 1PX 0.00127 0.00959 -0.00489 -0.01386 0.00067 37 1PY -0.00768 -0.00325 0.00304 -0.01083 -0.01005 38 1PZ -0.01907 -0.00669 0.00348 -0.01576 0.07135 39 15 H 1S 0.01792 -0.00425 -0.00053 0.00628 0.00610 40 16 H 1S 0.00399 0.01172 0.00061 0.00113 0.00170 31 32 33 34 35 31 1PY 1.11966 32 1PZ -0.00930 1.05130 33 12 H 1S 0.80884 0.01226 0.84340 34 13 H 1S -0.35563 0.13608 0.00496 0.84086 35 14 C 1S 0.01083 0.01576 0.00628 0.00113 1.12321 36 1PX 0.01005 -0.07135 0.00610 0.00170 0.05184 37 1PY 0.00261 0.01683 0.00227 0.01106 -0.03316 38 1PZ 0.01683 -0.24543 0.00424 0.00673 -0.00885 39 15 H 1S -0.00227 -0.00424 0.00636 -0.00125 0.55642 40 16 H 1S -0.01106 -0.00673 -0.00125 0.03277 0.55542 36 37 38 39 40 36 1PX 1.07306 37 1PY 0.05205 1.11966 38 1PZ -0.00702 -0.00930 1.05130 39 15 H 1S -0.02188 -0.80884 -0.01226 0.84340 40 16 H 1S 0.71385 0.35563 -0.13607 0.00496 0.84086 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11378 2 1PX 0.00000 0.97926 3 1PY 0.00000 0.00000 1.06857 4 1PZ 0.00000 0.00000 0.00000 1.00780 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08964 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94729 7 1PY 0.00000 0.94988 8 1PZ 0.00000 0.00000 0.95156 9 3 C 1S 0.00000 0.00000 0.00000 1.08964 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94729 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94988 12 1PZ 0.00000 0.95156 13 4 C 1S 0.00000 0.00000 1.11378 14 1PX 0.00000 0.00000 0.00000 0.97926 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06857 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00780 17 5 C 1S 0.00000 1.10736 18 1PX 0.00000 0.00000 1.04526 19 1PY 0.00000 0.00000 0.00000 0.98985 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99587 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10736 22 1PX 0.00000 1.04526 23 1PY 0.00000 0.00000 0.98985 24 1PZ 0.00000 0.00000 0.00000 0.99587 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84862 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84862 27 9 H 1S 0.00000 0.85376 28 10 H 1S 0.00000 0.00000 0.85376 29 11 C 1S 0.00000 0.00000 0.00000 1.12321 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07306 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11966 32 1PZ 0.00000 1.05130 33 12 H 1S 0.00000 0.00000 0.84340 34 13 H 1S 0.00000 0.00000 0.00000 0.84086 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12321 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07306 37 1PY 0.00000 1.11966 38 1PZ 0.00000 0.00000 1.05130 39 15 H 1S 0.00000 0.00000 0.00000 0.84340 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84086 Gross orbital populations: 1 1 1 C 1S 1.11378 2 1PX 0.97926 3 1PY 1.06857 4 1PZ 1.00780 5 2 C 1S 1.08964 6 1PX 0.94729 7 1PY 0.94988 8 1PZ 0.95156 9 3 C 1S 1.08964 10 1PX 0.94729 11 1PY 0.94988 12 1PZ 0.95156 13 4 C 1S 1.11378 14 1PX 0.97926 15 1PY 1.06857 16 1PZ 1.00780 17 5 C 1S 1.10736 18 1PX 1.04526 19 1PY 0.98985 20 1PZ 0.99587 21 6 C 1S 1.10736 22 1PX 1.04526 23 1PY 0.98985 24 1PZ 0.99587 25 7 H 1S 0.84862 26 8 H 1S 0.84862 27 9 H 1S 0.85376 28 10 H 1S 0.85376 29 11 C 1S 1.12321 30 1PX 1.07306 31 1PY 1.11966 32 1PZ 1.05130 33 12 H 1S 0.84340 34 13 H 1S 0.84086 35 14 C 1S 1.12321 36 1PX 1.07306 37 1PY 1.11966 38 1PZ 1.05130 39 15 H 1S 0.84340 40 16 H 1S 0.84086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169406 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.938375 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938375 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169406 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138340 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138340 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848622 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848622 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853764 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853764 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.367237 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843398 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.840859 0.000000 0.000000 0.000000 14 C 0.000000 4.367237 0.000000 0.000000 15 H 0.000000 0.000000 0.843398 0.000000 16 H 0.000000 0.000000 0.000000 0.840859 Mulliken charges: 1 1 C -0.169406 2 C 0.061625 3 C 0.061625 4 C -0.169406 5 C -0.138340 6 C -0.138340 7 H 0.151378 8 H 0.151378 9 H 0.146236 10 H 0.146236 11 C -0.367237 12 H 0.156602 13 H 0.159141 14 C -0.367237 15 H 0.156602 16 H 0.159141 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018027 2 C 0.061625 3 C 0.061625 4 C -0.018027 5 C 0.007897 6 C 0.007897 11 C -0.051494 14 C -0.051494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2654 Y= 0.0000 Z= 0.0000 Tot= 0.2654 N-N= 1.867400161939D+02 E-N=-3.232793362465D+02 KE=-2.480874525728D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.087140 -1.081863 2 O -1.007774 -0.998635 3 O -0.985959 -0.981932 4 O -0.901088 -0.890787 5 O -0.831583 -0.830996 6 O -0.762560 -0.751099 7 O -0.718486 -0.713678 8 O -0.624597 -0.604145 9 O -0.600664 -0.554336 10 O -0.591349 -0.590789 11 O -0.525644 -0.506604 12 O -0.519665 -0.475300 13 O -0.508710 -0.509902 14 O -0.486559 -0.474191 15 O -0.483218 -0.467596 16 O -0.445082 -0.422639 17 O -0.424325 -0.420745 18 O -0.394517 -0.397972 19 O -0.392228 -0.392448 20 O -0.317406 -0.338716 21 V -0.023486 -0.290297 22 V 0.042162 -0.248508 23 V 0.042313 -0.252150 24 V 0.095075 -0.217953 25 V 0.143726 -0.195899 26 V 0.147897 -0.192067 27 V 0.157596 -0.207385 28 V 0.170465 -0.178145 29 V 0.193138 -0.179619 30 V 0.200360 -0.189720 31 V 0.202539 -0.204483 32 V 0.214699 -0.188044 33 V 0.217904 -0.201615 34 V 0.221774 -0.219033 35 V 0.221989 -0.214843 36 V 0.226165 -0.204907 37 V 0.226979 -0.184444 38 V 0.230438 -0.197905 39 V 0.232079 -0.229559 40 V 0.241886 -0.219916 Total kinetic energy from orbitals=-2.480874525728D+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 0.000007627 -0.000010254 0.000163445 2 6 -0.000022862 -0.000026130 -0.000006762 3 6 -0.000022735 0.000026024 0.000006902 4 6 0.000007618 0.000010260 -0.000163324 5 6 0.000020094 -0.000005078 -0.000113382 6 6 0.000020044 0.000005077 0.000113265 7 1 0.000000478 0.000012397 0.000029040 8 1 0.000000472 -0.000012345 -0.000029008 9 1 -0.000004695 -0.000004578 -0.000020569 10 1 -0.000004668 0.000004563 0.000020546 11 6 -0.000008353 0.000001847 -0.000216468 12 1 -0.000001460 0.000000415 -0.000020194 13 1 0.000009171 -0.000005443 -0.000033960 14 6 -0.000008403 -0.000001791 0.000216354 15 1 -0.000001462 -0.000000401 0.000020176 16 1 0.000009133 0.000005437 0.000033937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216468 RMS 0.000061718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206196 RMS 0.000064514 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 --- 0.01089 0.01455 0.01618 0.01839 0.01857 Eigenvalues --- 0.02001 0.02070 0.02179 0.02430 0.02852 Eigenvalues --- 0.02852 0.02853 0.02853 0.15997 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21990 0.22129 0.24058 0.24985 Eigenvalues --- 0.24992 0.32746 0.33917 0.34857 0.34891 Eigenvalues --- 0.34891 0.34989 0.34989 0.36018 0.36018 Eigenvalues --- 0.36048 0.36048 0.36389 0.53036 0.54783 Eigenvalues --- 0.56700 0.56700 RFO step: Lambda=-2.48905635D-05 EMin= 1.08913674D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01160623 RMS(Int)= 0.00003167 Iteration 2 RMS(Cart)= 0.00005521 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78537 0.00000 0.00000 0.00010 0.00010 2.78547 R2 2.54512 0.00001 0.00000 -0.00004 -0.00004 2.54508 R3 2.05852 -0.00002 0.00000 -0.00005 -0.00005 2.05848 R4 2.81097 0.00002 0.00000 0.00027 0.00026 2.81123 R5 2.53652 -0.00005 0.00000 -0.00009 -0.00009 2.53643 R6 2.78537 0.00000 0.00000 0.00010 0.00010 2.78547 R7 2.53652 -0.00005 0.00000 -0.00009 -0.00009 2.53643 R8 2.54512 0.00001 0.00000 -0.00004 -0.00004 2.54508 R9 2.05852 -0.00002 0.00000 -0.00004 -0.00004 2.05848 R10 2.75905 -0.00003 0.00000 -0.00028 -0.00027 2.75877 R11 2.05693 -0.00001 0.00000 -0.00002 -0.00002 2.05691 R12 2.05693 -0.00001 0.00000 -0.00002 -0.00002 2.05691 R13 2.04006 0.00000 0.00000 -0.00001 -0.00001 2.04006 R14 2.04054 -0.00002 0.00000 -0.00004 -0.00004 2.04050 R15 2.04006 0.00000 0.00000 -0.00001 -0.00001 2.04006 R16 2.04054 -0.00002 0.00000 -0.00004 -0.00004 2.04050 A1 2.12272 0.00002 0.00000 0.00085 0.00083 2.12355 A2 2.03358 -0.00001 0.00000 -0.00042 -0.00041 2.03316 A3 2.12673 -0.00001 0.00000 -0.00038 -0.00037 2.12636 A4 2.03267 0.00001 0.00000 0.00117 0.00114 2.03381 A5 2.10848 -0.00002 0.00000 -0.00061 -0.00060 2.10788 A6 2.14169 0.00001 0.00000 -0.00052 -0.00050 2.14118 A7 2.03267 0.00001 0.00000 0.00117 0.00114 2.03381 A8 2.14169 0.00001 0.00000 -0.00052 -0.00050 2.14118 A9 2.10848 -0.00002 0.00000 -0.00061 -0.00060 2.10788 A10 2.12272 0.00002 0.00000 0.00085 0.00083 2.12355 A11 2.03358 -0.00001 0.00000 -0.00042 -0.00041 2.03316 A12 2.12673 -0.00001 0.00000 -0.00038 -0.00037 2.12636 A13 2.10519 0.00000 0.00000 0.00024 0.00023 2.10542 A14 2.13088 0.00000 0.00000 -0.00009 -0.00009 2.13079 A15 2.04711 0.00000 0.00000 -0.00014 -0.00014 2.04697 A16 2.10519 0.00000 0.00000 0.00024 0.00023 2.10542 A17 2.13088 0.00000 0.00000 -0.00009 -0.00009 2.13079 A18 2.04711 0.00000 0.00000 -0.00014 -0.00014 2.04697 A19 2.15334 0.00000 0.00000 0.00000 0.00000 2.15333 A20 2.15733 0.00000 0.00000 -0.00002 -0.00002 2.15732 A21 1.97248 0.00000 0.00000 0.00003 0.00003 1.97251 A22 2.15334 0.00000 0.00000 0.00000 0.00000 2.15333 A23 2.15733 0.00000 0.00000 -0.00002 -0.00002 2.15732 A24 1.97248 0.00000 0.00000 0.00003 0.00003 1.97251 D1 0.23201 -0.00012 0.00000 -0.01051 -0.01051 0.22150 D2 -2.88207 -0.00013 0.00000 -0.01196 -0.01197 -2.89403 D3 -2.92833 -0.00008 0.00000 -0.00787 -0.00788 -2.93621 D4 0.24077 -0.00008 0.00000 -0.00933 -0.00933 0.23144 D5 -0.01424 -0.00004 0.00000 -0.00132 -0.00132 -0.01557 D6 3.12477 0.00003 0.00000 0.00205 0.00205 3.12682 D7 -3.13608 -0.00008 0.00000 -0.00410 -0.00410 -3.14018 D8 0.00293 -0.00002 0.00000 -0.00073 -0.00073 0.00220 D9 -0.32967 0.00020 0.00000 0.01600 0.01600 -0.31367 D10 2.78384 0.00020 0.00000 0.01748 0.01748 2.80132 D11 2.78384 0.00020 0.00000 0.01749 0.01749 2.80132 D12 -0.38584 0.00021 0.00000 0.01897 0.01897 -0.36687 D13 -0.02839 -0.00001 0.00000 0.00019 0.00019 -0.02820 D14 3.10411 0.00003 0.00000 0.00173 0.00173 3.10584 D15 -3.14071 -0.00002 0.00000 -0.00138 -0.00138 3.14109 D16 -0.00821 0.00002 0.00000 0.00016 0.00016 -0.00805 D17 0.23201 -0.00012 0.00000 -0.01050 -0.01051 0.22150 D18 -2.92834 -0.00008 0.00000 -0.00787 -0.00787 -2.93621 D19 -2.88208 -0.00013 0.00000 -0.01196 -0.01196 -2.89404 D20 0.24076 -0.00008 0.00000 -0.00932 -0.00933 0.23144 D21 -3.14071 -0.00002 0.00000 -0.00138 -0.00138 3.14109 D22 -0.00821 0.00002 0.00000 0.00016 0.00016 -0.00805 D23 -0.02839 -0.00001 0.00000 0.00019 0.00019 -0.02820 D24 3.10411 0.00003 0.00000 0.00173 0.00173 3.10584 D25 -0.01424 -0.00004 0.00000 -0.00133 -0.00133 -0.01556 D26 3.12478 0.00003 0.00000 0.00205 0.00205 3.12682 D27 -3.13608 -0.00008 0.00000 -0.00410 -0.00410 -3.14018 D28 0.00294 -0.00002 0.00000 -0.00073 -0.00073 0.00221 D29 -0.10281 0.00012 0.00000 0.00769 0.00769 -0.09512 D30 3.04124 0.00006 0.00000 0.00448 0.00448 3.04572 D31 3.04125 0.00006 0.00000 0.00447 0.00447 3.04572 D32 -0.09789 -0.00001 0.00000 0.00126 0.00126 -0.09663 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.039237 0.001800 NO RMS Displacement 0.011605 0.001200 NO Predicted change in Energy=-1.250895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491831 -0.033627 0.009364 2 6 0 -1.794461 0.637791 0.167612 3 6 0 -1.794486 2.121602 0.060932 4 6 0 -0.491876 2.793062 0.219174 5 6 0 0.665690 2.105024 0.196556 6 6 0 0.665714 0.654449 0.031982 7 1 0 -0.514527 -1.116013 -0.111035 8 1 0 -0.514607 3.875448 0.339570 9 1 0 1.631937 2.595527 0.299224 10 1 0 1.631976 0.163976 -0.070688 11 6 0 -2.905232 -0.070324 0.425130 12 1 0 -2.918195 -1.146878 0.504482 13 1 0 -3.875928 0.376218 0.580954 14 6 0 -2.905280 2.829682 -0.196580 15 1 0 -2.918278 3.906236 -0.275933 16 1 0 -3.875963 2.383108 -0.352401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474005 0.000000 3 C 2.518845 1.487641 0.000000 4 C 2.834465 2.518845 1.474005 0.000000 5 C 2.439000 2.864604 2.463967 1.346799 0.000000 6 C 1.346799 2.463967 2.864604 2.439000 1.459881 7 H 1.089298 2.188996 3.485687 3.923063 3.444213 8 H 3.923063 3.485687 2.188996 1.089298 2.132594 9 H 3.392177 3.948450 3.467241 2.134481 1.088470 10 H 2.134481 3.467241 3.948450 3.392176 2.184672 11 C 2.449227 1.342220 2.484137 3.750425 4.187585 12 H 2.715090 2.135721 3.484598 4.635899 4.849115 13 H 3.456415 2.138172 2.765717 4.174186 4.874713 14 C 3.750425 2.484137 1.342220 2.449227 3.664903 15 H 4.635899 3.484598 2.135721 2.715090 4.038866 16 H 4.174187 2.765717 2.138172 3.456415 4.583154 6 7 8 9 10 6 C 0.000000 7 H 2.132594 0.000000 8 H 3.444213 5.011759 0.000000 9 H 2.184672 4.307105 2.499495 0.000000 10 H 1.088470 2.499495 4.307105 2.459528 0.000000 11 C 3.664903 2.663908 4.614274 5.263888 4.570228 12 H 4.038865 2.481417 5.570296 5.895034 4.770033 13 H 4.583153 3.742275 4.858123 5.944854 5.550378 14 C 4.187586 4.614274 2.663908 4.570229 5.263889 15 H 4.849116 5.570295 2.481416 4.770034 5.895035 16 H 4.874714 4.858122 3.742274 5.550378 5.944855 11 12 13 14 15 11 C 0.000000 12 H 1.079553 0.000000 13 H 1.079784 1.800812 0.000000 14 C 2.965899 4.037906 2.750673 0.000000 15 H 4.037906 5.113023 3.756644 1.079553 0.000000 16 H 2.750673 3.756644 2.213314 1.079784 1.800812 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 -0.680721 1.405931 -0.178622 2 6 0 0.621899 0.743679 0.014496 3 6 0 0.621900 -0.743679 -0.014497 4 6 0 -0.680720 -1.405932 0.178620 5 6 0 -1.838276 -0.719997 0.120078 6 6 0 -1.838276 0.719995 -0.120077 7 1 0 -0.658008 2.480546 -0.355420 8 1 0 -0.658006 -2.480547 0.355415 9 1 0 -2.804530 -1.204450 0.248239 10 1 0 -2.804531 1.204448 -0.248237 11 6 0 1.732681 1.464267 0.234656 12 1 0 1.745661 2.543497 0.257641 13 1 0 2.703371 1.026463 0.413602 14 6 0 1.732683 -1.464266 -0.234655 15 1 0 1.745664 -2.543496 -0.257640 16 1 0 2.703372 -1.026460 -0.413600 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1905597 2.3569969 1.3799735 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 186.7350216567 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000000 0.000000 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) = 0.873976240904E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096053 0.000067962 0.000058023 2 6 0.000219053 0.000148261 -0.000031970 3 6 0.000219089 -0.000148268 0.000031986 4 6 -0.000096062 -0.000067911 -0.000058084 5 6 -0.000007074 -0.000057762 0.000238750 6 6 -0.000007078 0.000057755 -0.000238749 7 1 0.000013601 -0.000038391 0.000128874 8 1 0.000013591 0.000038383 -0.000128783 9 1 0.000012739 0.000024190 -0.000097862 10 1 0.000012748 -0.000024193 0.000097842 11 6 -0.000116163 -0.000161773 -0.000231221 12 1 -0.000004301 -0.000003587 0.000025039 13 1 -0.000021836 -0.000022331 -0.000000687 14 6 -0.000116111 0.000161748 0.000231150 15 1 -0.000004304 0.000003586 -0.000025013 16 1 -0.000021840 0.000022331 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238750 RMS 0.000106441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177092 RMS 0.000069707 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= -2.17D-05 DEPred=-1.25D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 5.0454D-01 1.4058D-01 Trust test= 1.74D+00 RLast= 4.69D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00168 0.01455 0.01656 0.01853 0.01856 Eigenvalues --- 0.02000 0.02122 0.02430 0.02678 0.02850 Eigenvalues --- 0.02852 0.02853 0.03274 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16079 0.21992 0.22171 0.24092 0.24993 Eigenvalues --- 0.25896 0.32762 0.33924 0.34885 0.34891 Eigenvalues --- 0.34977 0.34989 0.35131 0.36018 0.36037 Eigenvalues --- 0.36048 0.36053 0.36452 0.53044 0.54793 Eigenvalues --- 0.56700 0.58482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.80120010D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.98550 -2.98550 Iteration 1 RMS(Cart)= 0.06146653 RMS(Int)= 0.00085997 Iteration 2 RMS(Cart)= 0.00149006 RMS(Int)= 0.00022212 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00022212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78547 -0.00009 0.00030 -0.00075 -0.00055 2.78492 R2 2.54508 0.00000 -0.00012 -0.00021 -0.00022 2.54486 R3 2.05848 0.00002 -0.00013 0.00031 0.00017 2.05865 R4 2.81123 0.00002 0.00077 0.00066 0.00122 2.81245 R5 2.53643 0.00018 -0.00027 0.00132 0.00104 2.53747 R6 2.78547 -0.00009 0.00030 -0.00075 -0.00055 2.78492 R7 2.53643 0.00018 -0.00027 0.00132 0.00104 2.53747 R8 2.54508 0.00000 -0.00012 -0.00021 -0.00022 2.54486 R9 2.05848 0.00002 -0.00013 0.00031 0.00017 2.05865 R10 2.75877 -0.00004 -0.00082 -0.00085 -0.00146 2.75732 R11 2.05691 0.00001 -0.00007 0.00017 0.00010 2.05701 R12 2.05691 0.00001 -0.00007 0.00017 0.00010 2.05701 R13 2.04006 0.00001 -0.00002 0.00006 0.00005 2.04011 R14 2.04050 0.00001 -0.00013 0.00015 0.00002 2.04051 R15 2.04006 0.00001 -0.00002 0.00006 0.00005 2.04011 R16 2.04050 0.00001 -0.00013 0.00015 0.00002 2.04051 A1 2.12355 0.00003 0.00247 0.00204 0.00397 2.12752 A2 2.03316 -0.00001 -0.00123 -0.00088 -0.00185 2.03131 A3 2.12636 -0.00002 -0.00111 -0.00121 -0.00207 2.12429 A4 2.03381 0.00000 0.00340 0.00241 0.00490 2.03872 A5 2.10788 -0.00013 -0.00179 -0.00324 -0.00459 2.10329 A6 2.14118 0.00013 -0.00150 0.00090 -0.00017 2.14102 A7 2.03381 0.00000 0.00340 0.00241 0.00490 2.03872 A8 2.14118 0.00013 -0.00151 0.00090 -0.00017 2.14102 A9 2.10788 -0.00013 -0.00179 -0.00324 -0.00459 2.10329 A10 2.12355 0.00003 0.00247 0.00204 0.00397 2.12752 A11 2.03316 -0.00001 -0.00123 -0.00088 -0.00185 2.03131 A12 2.12636 -0.00002 -0.00111 -0.00121 -0.00207 2.12429 A13 2.10542 -0.00001 0.00070 0.00012 0.00059 2.10601 A14 2.13079 0.00000 -0.00027 -0.00028 -0.00044 2.13035 A15 2.04697 0.00002 -0.00042 0.00016 -0.00014 2.04683 A16 2.10542 -0.00001 0.00070 0.00012 0.00059 2.10601 A17 2.13079 0.00000 -0.00027 -0.00028 -0.00044 2.13035 A18 2.04697 0.00002 -0.00042 0.00016 -0.00014 2.04683 A19 2.15333 -0.00001 -0.00001 -0.00020 -0.00021 2.15313 A20 2.15732 0.00003 -0.00005 0.00084 0.00079 2.15811 A21 1.97251 -0.00003 0.00008 -0.00066 -0.00058 1.97193 A22 2.15333 -0.00001 -0.00001 -0.00020 -0.00021 2.15313 A23 2.15732 0.00003 -0.00005 0.00084 0.00079 2.15811 A24 1.97251 -0.00003 0.00008 -0.00066 -0.00058 1.97193 D1 0.22150 -0.00010 -0.03138 -0.02633 -0.05779 0.16372 D2 -2.89403 -0.00011 -0.03573 -0.02947 -0.06525 -2.95929 D3 -2.93621 -0.00011 -0.02351 -0.02979 -0.05334 -2.98954 D4 0.23144 -0.00012 -0.02786 -0.03292 -0.06080 0.17064 D5 -0.01557 0.00002 -0.00395 0.00555 0.00160 -0.01397 D6 3.12682 -0.00002 0.00611 -0.00479 0.00133 3.12816 D7 -3.14018 0.00003 -0.01224 0.00919 -0.00310 3.13991 D8 0.00220 -0.00001 -0.00218 -0.00116 -0.00336 -0.00115 D9 -0.31367 0.00013 0.04778 0.03554 0.08330 -0.23037 D10 2.80132 0.00014 0.05220 0.03868 0.09086 2.89218 D11 2.80132 0.00014 0.05221 0.03868 0.09087 2.89219 D12 -0.36687 0.00014 0.05663 0.04181 0.09843 -0.26844 D13 -0.02820 0.00002 0.00057 0.00494 0.00548 -0.02273 D14 3.10584 0.00001 0.00517 0.00167 0.00681 3.11265 D15 3.14109 0.00002 -0.00413 0.00159 -0.00251 3.13858 D16 -0.00805 0.00000 0.00047 -0.00169 -0.00118 -0.00923 D17 0.22150 -0.00010 -0.03137 -0.02633 -0.05777 0.16373 D18 -2.93621 -0.00011 -0.02351 -0.02978 -0.05332 -2.98954 D19 -2.89404 -0.00011 -0.03570 -0.02947 -0.06523 -2.95927 D20 0.23144 -0.00012 -0.02784 -0.03292 -0.06078 0.17066 D21 3.14109 0.00002 -0.00412 0.00158 -0.00251 3.13858 D22 -0.00805 0.00000 0.00048 -0.00168 -0.00118 -0.00922 D23 -0.02820 0.00002 0.00056 0.00494 0.00547 -0.02273 D24 3.10584 0.00001 0.00516 0.00167 0.00680 3.11265 D25 -0.01556 0.00002 -0.00396 0.00555 0.00158 -0.01398 D26 3.12682 -0.00002 0.00611 -0.00479 0.00133 3.12815 D27 -3.14018 0.00003 -0.01225 0.00918 -0.00311 3.13990 D28 0.00221 -0.00001 -0.00218 -0.00117 -0.00336 -0.00115 D29 -0.09512 0.00002 0.02296 0.00562 0.02861 -0.06651 D30 3.04572 0.00006 0.01336 0.01549 0.02886 3.07458 D31 3.04572 0.00006 0.01336 0.01548 0.02885 3.07457 D32 -0.09663 0.00010 0.00376 0.02535 0.02910 -0.06753 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.203952 0.001800 NO RMS Displacement 0.061462 0.001200 NO Predicted change in Energy=-5.474497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485741 -0.035979 0.055373 2 6 0 -1.792338 0.637141 0.162842 3 6 0 -1.792362 2.122252 0.065709 4 6 0 -0.485786 2.795415 0.173174 5 6 0 0.671948 2.107567 0.164394 6 6 0 0.671971 0.651906 0.064137 7 1 0 -0.505678 -1.122548 -0.020365 8 1 0 -0.505758 3.881983 0.248919 9 1 0 1.638889 2.602979 0.231249 10 1 0 1.638928 0.156525 -0.002726 11 6 0 -2.912483 -0.076312 0.361081 12 1 0 -2.925789 -1.153568 0.430593 13 1 0 -3.891358 0.365532 0.473028 14 6 0 -2.912529 2.835668 -0.132534 15 1 0 -2.925870 3.912924 -0.202049 16 1 0 -3.891390 2.393793 -0.244481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473715 0.000000 3 C 2.522960 1.488284 0.000000 4 C 2.833843 2.522961 1.473715 0.000000 5 C 2.438630 2.869645 2.466329 1.346684 0.000000 6 C 1.346684 2.466329 2.869644 2.438630 1.459110 7 H 1.089389 2.187594 3.491661 3.922791 3.443049 8 H 3.922791 3.491661 2.187594 1.089389 2.131358 9 H 3.392504 3.955063 3.468715 2.134162 1.088521 10 H 2.134162 3.468716 3.955062 3.392504 2.183929 11 C 2.446255 1.342772 2.485075 3.764436 4.201923 12 H 2.709914 2.136128 3.485512 4.649123 4.863083 13 H 3.454544 2.139128 2.767265 4.194301 4.894252 14 C 3.764435 2.485075 1.342772 2.446254 3.669710 15 H 4.649122 3.485512 2.136128 2.709913 4.042015 16 H 4.194299 2.767265 2.139128 3.454544 4.590551 6 7 8 9 10 6 C 0.000000 7 H 2.131358 0.000000 8 H 3.443049 5.011771 0.000000 9 H 2.183929 4.306046 2.497134 0.000000 10 H 1.088521 2.497133 4.306047 2.457617 0.000000 11 C 3.669712 2.651947 4.633897 5.283034 4.571860 12 H 4.042018 2.461964 5.589842 5.915038 4.768727 13 H 4.590552 3.731039 4.886505 5.970616 5.554645 14 C 4.201921 4.633896 2.651948 4.571859 5.283031 15 H 4.863081 5.589841 2.461965 4.768724 5.915035 16 H 4.894249 4.886505 3.731039 5.554644 5.970613 11 12 13 14 15 11 C 0.000000 12 H 1.079579 0.000000 13 H 1.079794 1.800497 0.000000 14 C 2.953521 4.028808 2.725139 0.000000 15 H 4.028809 5.105838 3.737898 1.079579 0.000000 16 H 2.725139 3.737897 2.151432 1.079794 1.800497 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 -0.685519 1.410864 -0.130885 2 6 0 0.621067 0.744065 0.010707 3 6 0 0.621064 -0.744066 -0.010702 4 6 0 -0.685524 -1.410862 0.130891 5 6 0 -1.843245 -0.724333 0.087110 6 6 0 -1.843243 0.724337 -0.087115 7 1 0 -0.665563 2.492169 -0.261835 8 1 0 -0.665570 -2.492167 0.261848 9 1 0 -2.810195 -1.215682 0.179098 10 1 0 -2.810191 1.215690 -0.179107 11 6 0 1.741224 1.466664 0.172370 12 1 0 1.754550 2.546061 0.186956 13 1 0 2.720092 1.031073 0.306662 14 6 0 1.741218 -1.466668 -0.172374 15 1 0 1.754540 -2.546066 -0.186963 16 1 0 2.720087 -1.031081 -0.306670 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2035153 2.3560241 1.3706346 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 186.7008193585 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000171 0.000000 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873248858892E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 -0.000253034 0.000092260 -0.000063769 2 6 0.000148672 0.000631817 -0.000166115 3 6 0.000148439 -0.000631653 0.000165828 4 6 -0.000252969 -0.000092275 0.000063549 5 6 0.000059321 -0.000077354 0.000258188 6 6 0.000059418 0.000077369 -0.000257875 7 1 0.000068510 -0.000155545 0.000148586 8 1 0.000068509 0.000155407 -0.000148612 9 1 0.000023863 0.000053332 -0.000023550 10 1 0.000023800 -0.000053294 0.000023496 11 6 -0.000004413 -0.000174129 -0.000066397 12 1 -0.000011979 0.000012384 0.000053135 13 1 -0.000030919 -0.000023734 -0.000037615 14 6 -0.000004410 0.000174076 0.000066744 15 1 -0.000011971 -0.000012407 -0.000053178 16 1 -0.000030837 0.000023745 0.000037585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631817 RMS 0.000170428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387912 RMS 0.000083293 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= -7.27D-05 DEPred=-5.47D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6546D-01 Trust test= 1.33D+00 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00103 0.01453 0.01637 0.01832 0.01852 Eigenvalues --- 0.01998 0.02128 0.02430 0.02700 0.02852 Eigenvalues --- 0.02853 0.02860 0.03364 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16097 0.21997 0.22295 0.24251 0.24996 Eigenvalues --- 0.26011 0.33062 0.33952 0.34891 0.34958 Eigenvalues --- 0.34989 0.35000 0.35186 0.36018 0.36039 Eigenvalues --- 0.36048 0.36054 0.36471 0.53076 0.54817 Eigenvalues --- 0.56700 0.58548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.93547975D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79788 -1.47170 0.67382 Iteration 1 RMS(Cart)= 0.04386575 RMS(Int)= 0.00047358 Iteration 2 RMS(Cart)= 0.00075159 RMS(Int)= 0.00020430 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00020430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78492 -0.00006 -0.00050 0.00005 -0.00055 2.78437 R2 2.54486 0.00007 -0.00015 0.00026 0.00021 2.54508 R3 2.05865 0.00014 0.00017 0.00060 0.00076 2.05941 R4 2.81245 -0.00039 0.00080 -0.00209 -0.00150 2.81095 R5 2.53747 0.00013 0.00089 -0.00013 0.00077 2.53824 R6 2.78492 -0.00006 -0.00050 0.00005 -0.00055 2.78437 R7 2.53747 0.00013 0.00089 -0.00013 0.00077 2.53824 R8 2.54486 0.00007 -0.00015 0.00026 0.00021 2.54508 R9 2.05865 0.00014 0.00017 0.00060 0.00076 2.05941 R10 2.75732 -0.00002 -0.00098 0.00001 -0.00076 2.75656 R11 2.05701 0.00004 0.00009 0.00015 0.00024 2.05725 R12 2.05701 0.00004 0.00009 0.00015 0.00024 2.05725 R13 2.04011 -0.00001 0.00004 -0.00007 -0.00003 2.04008 R14 2.04051 0.00001 0.00004 -0.00001 0.00003 2.04055 R15 2.04011 -0.00001 0.00004 -0.00007 -0.00003 2.04008 R16 2.04051 0.00001 0.00004 -0.00001 0.00003 2.04055 A1 2.12752 0.00001 0.00261 0.00011 0.00224 2.12976 A2 2.03131 0.00006 -0.00120 0.00061 -0.00034 2.03097 A3 2.12429 -0.00007 -0.00140 -0.00073 -0.00189 2.12240 A4 2.03872 0.00005 0.00315 0.00052 0.00283 2.04154 A5 2.10329 -0.00020 -0.00326 -0.00080 -0.00365 2.09964 A6 2.14102 0.00015 0.00021 0.00027 0.00088 2.14190 A7 2.03872 0.00005 0.00315 0.00051 0.00283 2.04154 A8 2.14102 0.00015 0.00021 0.00027 0.00089 2.14190 A9 2.10329 -0.00020 -0.00326 -0.00080 -0.00365 2.09964 A10 2.12752 0.00001 0.00261 0.00011 0.00224 2.12976 A11 2.03131 0.00006 -0.00120 0.00061 -0.00034 2.03097 A12 2.12429 -0.00007 -0.00140 -0.00073 -0.00189 2.12240 A13 2.10601 -0.00006 0.00031 -0.00021 -0.00009 2.10592 A14 2.13035 -0.00001 -0.00029 -0.00020 -0.00040 2.12995 A15 2.04683 0.00007 -0.00002 0.00042 0.00049 2.04732 A16 2.10601 -0.00006 0.00031 -0.00021 -0.00009 2.10592 A17 2.13035 -0.00001 -0.00029 -0.00020 -0.00040 2.12995 A18 2.04683 0.00007 -0.00002 0.00042 0.00049 2.04732 A19 2.15313 0.00001 -0.00016 0.00013 -0.00003 2.15310 A20 2.15811 0.00003 0.00064 -0.00001 0.00063 2.15874 A21 1.97193 -0.00003 -0.00048 -0.00012 -0.00060 1.97133 A22 2.15313 0.00001 -0.00016 0.00013 -0.00003 2.15310 A23 2.15811 0.00003 0.00064 -0.00001 0.00063 2.15874 A24 1.97193 -0.00003 -0.00048 -0.00012 -0.00060 1.97133 D1 0.16372 -0.00004 -0.03902 -0.00345 -0.04252 0.12119 D2 -2.95929 -0.00004 -0.04400 -0.00244 -0.04647 -3.00576 D3 -2.98954 -0.00008 -0.03725 -0.00429 -0.04157 -3.03111 D4 0.17064 -0.00008 -0.04223 -0.00328 -0.04552 0.12512 D5 -0.01397 0.00005 0.00217 0.00119 0.00334 -0.01063 D6 3.12816 -0.00001 -0.00032 0.00173 0.00142 3.12958 D7 3.13991 0.00009 0.00029 0.00206 0.00233 -3.14095 D8 -0.00115 0.00003 -0.00219 0.00261 0.00041 -0.00074 D9 -0.23037 0.00004 0.05568 0.00442 0.06008 -0.17030 D10 2.89218 0.00003 0.06072 0.00337 0.06408 2.95626 D11 2.89219 0.00003 0.06072 0.00337 0.06408 2.95627 D12 -0.26844 0.00002 0.06576 0.00233 0.06808 -0.20036 D13 -0.02273 0.00004 0.00424 0.00066 0.00488 -0.01785 D14 3.11265 0.00003 0.00426 0.00234 0.00658 3.11923 D15 3.13858 0.00005 -0.00107 0.00173 0.00068 3.13926 D16 -0.00923 0.00004 -0.00105 0.00341 0.00238 -0.00685 D17 0.16373 -0.00004 -0.03901 -0.00346 -0.04252 0.12120 D18 -2.98954 -0.00008 -0.03724 -0.00430 -0.04157 -3.03110 D19 -2.95927 -0.00004 -0.04399 -0.00246 -0.04648 -3.00574 D20 0.17066 -0.00008 -0.04221 -0.00329 -0.04552 0.12514 D21 3.13858 0.00005 -0.00107 0.00173 0.00068 3.13926 D22 -0.00922 0.00004 -0.00105 0.00340 0.00238 -0.00685 D23 -0.02273 0.00004 0.00424 0.00066 0.00488 -0.01785 D24 3.11265 0.00003 0.00426 0.00234 0.00658 3.11923 D25 -0.01398 0.00005 0.00216 0.00120 0.00334 -0.01064 D26 3.12815 -0.00001 -0.00032 0.00173 0.00142 3.12957 D27 3.13990 0.00009 0.00028 0.00207 0.00233 -3.14096 D28 -0.00115 0.00003 -0.00219 0.00261 0.00040 -0.00075 D29 -0.06651 -0.00004 0.01764 0.00011 0.01777 -0.04874 D30 3.07458 0.00001 0.02001 -0.00041 0.01960 3.09418 D31 3.07457 0.00001 0.02000 -0.00040 0.01960 3.09417 D32 -0.06753 0.00007 0.02237 -0.00092 0.02144 -0.04609 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.148984 0.001800 NO RMS Displacement 0.043870 0.001200 NO Predicted change in Energy=-1.533280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483140 -0.036460 0.087440 2 6 0 -1.791554 0.637288 0.158859 3 6 0 -1.791577 2.122105 0.069691 4 6 0 -0.483185 2.795896 0.141106 5 6 0 0.675004 2.108539 0.142614 6 6 0 0.675027 0.650934 0.085918 7 1 0 -0.501065 -1.125321 0.046123 8 1 0 -0.501147 3.884756 0.182433 9 1 0 1.642109 2.606664 0.184294 10 1 0 1.642148 0.152841 0.044228 11 6 0 -2.915898 -0.080721 0.315194 12 1 0 -2.928123 -1.158327 0.379019 13 1 0 -3.899882 0.356920 0.394189 14 6 0 -2.915945 2.840077 -0.086646 15 1 0 -2.928204 3.917683 -0.150474 16 1 0 -3.899915 2.402405 -0.165642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473426 0.000000 3 C 2.524227 1.487491 0.000000 4 C 2.832863 2.524228 1.473426 0.000000 5 C 2.438311 2.872063 2.467696 1.346797 0.000000 6 C 1.346797 2.467697 2.872063 2.438311 1.458707 7 H 1.089793 2.187433 3.494532 3.922408 3.442427 8 H 3.922407 3.494532 2.187433 1.089793 2.130695 9 H 3.392958 3.958424 3.469601 2.134139 1.088649 10 H 2.134139 3.469601 3.958423 3.392958 2.183988 11 C 2.443797 1.343178 2.485318 3.771381 4.209183 12 H 2.705835 2.136467 3.485491 4.655125 4.869376 13 H 3.452965 2.139868 2.768777 4.205528 4.905205 14 C 3.771380 2.485318 1.343178 2.443796 3.671869 15 H 4.655124 3.485491 2.136467 2.705835 4.042525 16 H 4.205528 2.768777 2.139868 3.452965 4.594699 6 7 8 9 10 6 C 0.000000 7 H 2.130695 0.000000 8 H 3.442427 5.011931 0.000000 9 H 2.183988 4.305810 2.495409 0.000000 10 H 1.088649 2.495408 4.305810 2.457817 0.000000 11 C 3.671870 2.644807 4.644745 5.292881 4.572062 12 H 4.042526 2.450003 5.600138 5.924532 4.766405 13 H 4.594700 3.724264 4.903251 5.984903 5.556817 14 C 4.209181 4.644745 2.644808 4.572061 5.292879 15 H 4.869374 5.600138 2.450004 4.766403 5.924530 16 H 4.905204 4.903251 3.724264 5.556815 5.984901 11 12 13 14 15 11 C 0.000000 12 H 1.079564 0.000000 13 H 1.079812 1.800144 0.000000 14 C 2.948311 4.025447 2.713928 0.000000 15 H 4.025447 5.103551 3.730931 1.079564 0.000000 16 H 2.713928 3.730931 2.120712 1.079812 1.800144 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 -0.687580 1.413083 -0.097348 2 6 0 0.620822 0.743707 0.007545 3 6 0 0.620820 -0.743708 -0.007542 4 6 0 -0.687583 -1.413082 0.097354 5 6 0 -1.845761 -0.726484 0.064618 6 6 0 -1.845759 0.726487 -0.064622 7 1 0 -0.669636 2.498534 -0.192859 8 1 0 -0.669641 -2.498532 0.192873 9 1 0 -2.812874 -1.221897 0.131063 10 1 0 -2.812871 1.221902 -0.131073 11 6 0 1.745179 1.468593 0.127915 12 1 0 1.757422 2.548041 0.137976 13 1 0 2.729156 1.035415 0.228613 14 6 0 1.745175 -1.468597 -0.127918 15 1 0 1.757415 -2.548044 -0.137982 16 1 0 2.729152 -1.035420 -0.228621 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2099365 2.3562621 1.3659799 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 186.6885255727 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 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) = 0.873014343411E-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 0.000067981 -0.000035795 0.000010013 2 6 -0.000022107 0.000131702 -0.000038154 3 6 -0.000022291 -0.000131568 0.000038091 4 6 0.000068007 0.000035676 -0.000009947 5 6 -0.000020527 -0.000017463 0.000041611 6 6 -0.000020493 0.000017485 -0.000041624 7 1 0.000039684 -0.000031458 0.000040465 8 1 0.000039695 0.000031438 -0.000040642 9 1 -0.000021469 0.000004430 0.000042716 10 1 -0.000021500 -0.000004412 -0.000042619 11 6 -0.000022511 -0.000098115 -0.000048917 12 1 -0.000007396 0.000006792 0.000041046 13 1 -0.000013594 0.000012660 -0.000031100 14 6 -0.000022510 0.000098083 0.000048916 15 1 -0.000007398 -0.000006798 -0.000041004 16 1 -0.000013571 -0.000012656 0.000031150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131702 RMS 0.000045581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090781 RMS 0.000030871 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= -2.35D-05 DEPred=-1.53D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4853D-01 5.5147D-01 Trust test= 1.53D+00 RLast= 1.84D-01 DXMaxT set to 5.51D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00058 0.01452 0.01642 0.01827 0.01849 Eigenvalues --- 0.01995 0.02125 0.02429 0.02708 0.02848 Eigenvalues --- 0.02852 0.02852 0.03354 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16097 0.21998 0.22375 0.24338 0.24998 Eigenvalues --- 0.25968 0.33307 0.33967 0.34891 0.34933 Eigenvalues --- 0.34989 0.34997 0.35323 0.36018 0.36038 Eigenvalues --- 0.36048 0.36054 0.36527 0.53091 0.54849 Eigenvalues --- 0.56700 0.58494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.99678606D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27290 -0.12960 -0.04053 -0.10277 Iteration 1 RMS(Cart)= 0.02240281 RMS(Int)= 0.00017768 Iteration 2 RMS(Cart)= 0.00019801 RMS(Int)= 0.00013746 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78437 0.00009 -0.00022 0.00036 0.00008 2.78445 R2 2.54508 -0.00004 0.00002 -0.00011 -0.00002 2.54506 R3 2.05941 0.00003 0.00023 0.00006 0.00029 2.05970 R4 2.81095 0.00001 -0.00021 0.00020 -0.00014 2.81081 R5 2.53824 0.00007 0.00035 0.00013 0.00048 2.53872 R6 2.78437 0.00009 -0.00022 0.00036 0.00008 2.78445 R7 2.53824 0.00007 0.00035 0.00013 0.00048 2.53872 R8 2.54508 -0.00004 0.00002 -0.00011 -0.00002 2.54506 R9 2.05941 0.00003 0.00023 0.00006 0.00029 2.05970 R10 2.75656 -0.00002 -0.00044 -0.00006 -0.00037 2.75618 R11 2.05725 -0.00002 0.00008 -0.00007 0.00001 2.05726 R12 2.05725 -0.00002 0.00008 -0.00007 0.00001 2.05726 R13 2.04008 0.00000 0.00000 -0.00001 -0.00001 2.04007 R14 2.04055 0.00002 0.00001 0.00005 0.00006 2.04061 R15 2.04008 0.00000 0.00000 -0.00001 -0.00001 2.04007 R16 2.04055 0.00002 0.00001 0.00005 0.00006 2.04061 A1 2.12976 -0.00002 0.00126 -0.00010 0.00083 2.13059 A2 2.03097 0.00005 -0.00040 0.00032 0.00009 2.03106 A3 2.12240 -0.00003 -0.00085 -0.00022 -0.00090 2.12150 A4 2.04154 -0.00001 0.00159 0.00001 0.00104 2.04258 A5 2.09964 -0.00003 -0.00172 -0.00007 -0.00151 2.09813 A6 2.14190 0.00004 0.00017 0.00007 0.00051 2.14241 A7 2.04154 -0.00001 0.00159 0.00001 0.00104 2.04258 A8 2.14190 0.00004 0.00017 0.00007 0.00051 2.14241 A9 2.09964 -0.00003 -0.00172 -0.00007 -0.00151 2.09813 A10 2.12976 -0.00002 0.00126 -0.00010 0.00083 2.13059 A11 2.03097 0.00005 -0.00040 0.00032 0.00009 2.03106 A12 2.12240 -0.00003 -0.00085 -0.00022 -0.00090 2.12150 A13 2.10592 0.00003 0.00008 0.00013 0.00008 2.10600 A14 2.12995 -0.00003 -0.00018 -0.00016 -0.00027 2.12967 A15 2.04732 0.00000 0.00010 0.00003 0.00020 2.04751 A16 2.10592 0.00003 0.00008 0.00013 0.00008 2.10600 A17 2.12995 -0.00003 -0.00018 -0.00016 -0.00027 2.12967 A18 2.04732 0.00000 0.00010 0.00003 0.00020 2.04751 A19 2.15310 0.00002 -0.00004 0.00017 0.00013 2.15323 A20 2.15874 -0.00002 0.00028 -0.00018 0.00010 2.15884 A21 1.97133 0.00000 -0.00024 0.00001 -0.00023 1.97110 A22 2.15310 0.00002 -0.00004 0.00017 0.00013 2.15323 A23 2.15874 -0.00002 0.00028 -0.00018 0.00010 2.15884 A24 1.97133 0.00000 -0.00024 0.00001 -0.00023 1.97110 D1 0.12119 -0.00002 -0.02097 -0.00091 -0.02191 0.09929 D2 -3.00576 -0.00002 -0.02326 -0.00131 -0.02460 -3.03036 D3 -3.03111 -0.00002 -0.01980 -0.00031 -0.02012 -3.05124 D4 0.12512 -0.00002 -0.02209 -0.00071 -0.02282 0.10230 D5 -0.01063 0.00002 0.00101 0.00133 0.00233 -0.00830 D6 3.12958 0.00002 0.00079 0.00147 0.00226 3.13184 D7 -3.14095 0.00002 -0.00023 0.00069 0.00045 -3.14050 D8 -0.00074 0.00002 -0.00044 0.00084 0.00038 -0.00036 D9 -0.17030 0.00002 0.02998 0.00065 0.03061 -0.13969 D10 2.95626 0.00002 0.03230 0.00106 0.03336 2.98962 D11 2.95627 0.00002 0.03230 0.00106 0.03336 2.98963 D12 -0.20036 0.00003 0.03463 0.00148 0.03611 -0.16425 D13 -0.01785 0.00004 0.00214 0.00158 0.00370 -0.01415 D14 3.11923 0.00003 0.00295 0.00121 0.00415 3.12338 D15 3.13926 0.00003 -0.00032 0.00115 0.00084 3.14010 D16 -0.00685 0.00003 0.00050 0.00078 0.00129 -0.00556 D17 0.12120 -0.00002 -0.02096 -0.00092 -0.02191 0.09929 D18 -3.03110 -0.00002 -0.01979 -0.00032 -0.02013 -3.05123 D19 -3.00574 -0.00002 -0.02326 -0.00132 -0.02460 -3.03035 D20 0.12514 -0.00002 -0.02209 -0.00072 -0.02282 0.10231 D21 3.13926 0.00003 -0.00032 0.00115 0.00084 3.14010 D22 -0.00685 0.00003 0.00050 0.00078 0.00129 -0.00556 D23 -0.01785 0.00004 0.00214 0.00158 0.00370 -0.01415 D24 3.11923 0.00003 0.00295 0.00121 0.00415 3.12338 D25 -0.01064 0.00002 0.00100 0.00133 0.00233 -0.00831 D26 3.12957 0.00002 0.00079 0.00148 0.00227 3.13184 D27 -3.14096 0.00002 -0.00023 0.00070 0.00045 -3.14051 D28 -0.00075 0.00002 -0.00045 0.00084 0.00039 -0.00036 D29 -0.04874 -0.00002 0.00974 -0.00154 0.00820 -0.04054 D30 3.09418 -0.00002 0.00994 -0.00168 0.00826 3.10244 D31 3.09417 -0.00002 0.00994 -0.00168 0.00826 3.10244 D32 -0.04609 -0.00002 0.01015 -0.00182 0.00832 -0.03778 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.078294 0.001800 NO RMS Displacement 0.022403 0.001200 NO Predicted change in Energy=-4.678806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481988 -0.036580 0.104350 2 6 0 -1.791304 0.637227 0.157169 3 6 0 -1.791328 2.122166 0.071377 4 6 0 -0.482034 2.796015 0.124194 5 6 0 0.676201 2.108789 0.131463 6 6 0 0.676224 0.650684 0.097070 7 1 0 -0.498842 -1.126123 0.080005 8 1 0 -0.498923 3.885558 0.148546 9 1 0 1.643295 2.607780 0.161503 10 1 0 1.643335 0.151725 0.067023 11 6 0 -2.917353 -0.083016 0.291620 12 1 0 -2.929095 -1.160734 0.353501 13 1 0 -3.903462 0.352772 0.352760 14 6 0 -2.917400 2.842373 -0.063072 15 1 0 -2.929177 3.920090 -0.124954 16 1 0 -3.903495 2.406553 -0.124211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473470 0.000000 3 C 2.525003 1.487415 0.000000 4 C 2.832665 2.525004 1.473470 0.000000 5 C 2.438184 2.873106 2.468297 1.346789 0.000000 6 C 1.346789 2.468297 2.873105 2.438184 1.458510 7 H 1.089946 2.187651 3.495995 3.922424 3.442096 8 H 3.922423 3.495995 2.187651 1.089946 2.130286 9 H 3.393042 3.959744 3.469954 2.133975 1.088653 10 H 2.133975 3.469954 3.959743 3.393042 2.183941 11 C 2.442996 1.343434 2.485814 3.774604 4.212278 12 H 2.704465 2.136768 3.485906 4.657956 4.872087 13 H 3.452504 2.140182 2.769664 4.210445 4.909773 14 C 3.774604 2.485813 1.343434 2.442996 3.672868 15 H 4.657956 3.485906 2.136768 2.704464 4.042933 16 H 4.210445 2.769664 2.140182 3.452504 4.596482 6 7 8 9 10 6 C 0.000000 7 H 2.130285 0.000000 8 H 3.442097 5.012150 0.000000 9 H 2.183941 4.305511 2.494391 0.000000 10 H 1.088653 2.494390 4.305511 2.457871 0.000000 11 C 3.672869 2.642357 4.649608 5.296870 4.572245 12 H 4.042934 2.445839 5.604713 5.928348 4.765683 13 H 4.596483 3.721957 4.910516 5.990672 5.557789 14 C 4.212278 4.649609 2.642357 4.572244 5.296869 15 H 4.872086 5.604713 2.445839 4.765682 5.928347 16 H 4.909773 4.910516 3.721957 5.557788 5.990671 11 12 13 14 15 11 C 0.000000 12 H 1.079556 0.000000 13 H 1.079843 1.800026 0.000000 14 C 2.946814 4.024740 2.709861 0.000000 15 H 4.024740 5.103302 3.728699 1.079556 0.000000 16 H 2.709861 3.728699 2.108439 1.079843 1.800026 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 -0.688529 1.414080 -0.079839 2 6 0 0.620776 0.743682 0.006185 3 6 0 0.620775 -0.743682 -0.006183 4 6 0 -0.688530 -1.414080 0.079842 5 6 0 -1.846753 -0.727313 0.053172 6 6 0 -1.846752 0.727315 -0.053175 7 1 0 -0.671657 2.501093 -0.157951 8 1 0 -0.671659 -2.501091 0.157962 9 1 0 -2.813856 -1.224196 0.107814 10 1 0 -2.813855 1.224198 -0.107821 11 6 0 1.746837 1.469666 0.104907 12 1 0 1.758597 2.549125 0.113499 13 1 0 2.732939 1.037412 0.187489 14 6 0 1.746835 -1.469668 -0.104909 15 1 0 1.758594 -2.549126 -0.113501 16 1 0 2.732937 -1.037414 -0.187493 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2117872 2.3562084 1.3639473 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 186.6769146699 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872958106882E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 0.000051620 -0.000034828 0.000005732 2 6 -0.000108738 -0.000049995 -0.000012029 3 6 -0.000108826 0.000050067 0.000012006 4 6 0.000051629 0.000034729 -0.000005694 5 6 -0.000023699 -0.000002309 -0.000005249 6 6 -0.000023688 0.000002325 0.000005226 7 1 -0.000003130 0.000019012 0.000021440 8 1 -0.000003119 -0.000018997 -0.000021583 9 1 -0.000005261 -0.000004982 0.000037575 10 1 -0.000005269 0.000004991 -0.000037504 11 6 0.000080221 0.000050418 -0.000023596 12 1 0.000006950 0.000015577 0.000015045 13 1 0.000002067 0.000023386 -0.000029170 14 6 0.000080210 -0.000050421 0.000023748 15 1 0.000006957 -0.000015582 -0.000015083 16 1 0.000002076 -0.000023392 0.000029135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108826 RMS 0.000036931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126511 RMS 0.000029045 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.62D-06 DEPred=-4.68D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 9.2746D-01 2.8240D-01 Trust test= 1.20D+00 RLast= 9.41D-02 DXMaxT set to 5.51D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00035 0.01451 0.01628 0.01810 0.01848 Eigenvalues --- 0.01994 0.02106 0.02429 0.02709 0.02796 Eigenvalues --- 0.02852 0.02852 0.03323 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16015 Eigenvalues --- 0.16215 0.21999 0.22400 0.24373 0.24998 Eigenvalues --- 0.26749 0.33431 0.33974 0.34891 0.34987 Eigenvalues --- 0.34989 0.35087 0.35350 0.36018 0.36035 Eigenvalues --- 0.36048 0.36064 0.36547 0.53097 0.54859 Eigenvalues --- 0.56700 0.60674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.13147873D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23950 -0.08658 -0.14789 0.23880 -0.24383 Iteration 1 RMS(Cart)= 0.01543596 RMS(Int)= 0.00010789 Iteration 2 RMS(Cart)= 0.00009438 RMS(Int)= 0.00009353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78445 0.00002 -0.00004 0.00003 -0.00006 2.78440 R2 2.54506 -0.00002 0.00002 -0.00007 0.00000 2.54506 R3 2.05970 -0.00002 0.00018 -0.00010 0.00008 2.05978 R4 2.81081 -0.00003 -0.00019 0.00003 -0.00025 2.81056 R5 2.53872 -0.00013 0.00022 -0.00021 0.00000 2.53872 R6 2.78445 0.00002 -0.00004 0.00003 -0.00006 2.78440 R7 2.53872 -0.00013 0.00022 -0.00021 0.00000 2.53872 R8 2.54506 -0.00002 0.00002 -0.00007 0.00000 2.54506 R9 2.05970 -0.00002 0.00018 -0.00010 0.00008 2.05978 R10 2.75618 0.00000 -0.00028 0.00000 -0.00019 2.75599 R11 2.05726 -0.00001 0.00003 -0.00002 0.00001 2.05727 R12 2.05726 -0.00001 0.00003 -0.00002 0.00001 2.05727 R13 2.04007 -0.00001 -0.00001 -0.00004 -0.00005 2.04002 R14 2.04061 0.00001 0.00001 0.00003 0.00004 2.04064 R15 2.04007 -0.00001 -0.00001 -0.00004 -0.00005 2.04002 R16 2.04061 0.00001 0.00001 0.00003 0.00004 2.04064 A1 2.13059 -0.00002 0.00076 -0.00010 0.00043 2.13102 A2 2.03106 0.00001 -0.00014 -0.00003 -0.00006 2.03100 A3 2.12150 0.00002 -0.00061 0.00014 -0.00036 2.12114 A4 2.04258 0.00001 0.00098 0.00004 0.00064 2.04322 A5 2.09813 0.00005 -0.00109 0.00023 -0.00067 2.09746 A6 2.14241 -0.00006 0.00013 -0.00027 0.00005 2.14246 A7 2.04258 0.00001 0.00098 0.00004 0.00064 2.04322 A8 2.14241 -0.00006 0.00013 -0.00027 0.00005 2.14246 A9 2.09813 0.00005 -0.00109 0.00023 -0.00067 2.09746 A10 2.13059 -0.00002 0.00076 -0.00010 0.00043 2.13102 A11 2.03106 0.00001 -0.00014 -0.00003 -0.00006 2.03100 A12 2.12150 0.00002 -0.00061 0.00014 -0.00036 2.12114 A13 2.10600 0.00001 0.00006 0.00006 0.00004 2.10603 A14 2.12967 0.00000 -0.00015 0.00000 -0.00011 2.12956 A15 2.04751 -0.00001 0.00009 -0.00006 0.00007 2.04759 A16 2.10600 0.00001 0.00006 0.00006 0.00004 2.10603 A17 2.12967 0.00000 -0.00015 0.00000 -0.00011 2.12956 A18 2.04751 -0.00001 0.00009 -0.00006 0.00007 2.04759 A19 2.15323 0.00001 0.00003 0.00005 0.00008 2.15331 A20 2.15884 -0.00003 0.00012 -0.00019 -0.00007 2.15877 A21 1.97110 0.00002 -0.00014 0.00014 0.00000 1.97110 A22 2.15323 0.00001 0.00003 0.00005 0.00008 2.15331 A23 2.15884 -0.00003 0.00012 -0.00019 -0.00007 2.15877 A24 1.97110 0.00002 -0.00014 0.00014 0.00000 1.97110 D1 0.09929 -0.00001 -0.01460 -0.00038 -0.01500 0.08428 D2 -3.03036 -0.00002 -0.01624 -0.00078 -0.01704 -3.04739 D3 -3.05124 -0.00001 -0.01337 -0.00032 -0.01370 -3.06494 D4 0.10230 -0.00001 -0.01501 -0.00072 -0.01573 0.08657 D5 -0.00830 0.00001 0.00075 0.00093 0.00168 -0.00662 D6 3.13184 0.00002 0.00127 0.00058 0.00185 3.13369 D7 -3.14050 0.00001 -0.00055 0.00087 0.00031 -3.14020 D8 -0.00036 0.00001 -0.00004 0.00052 0.00048 0.00012 D9 -0.13969 0.00001 0.02084 0.00007 0.02090 -0.11878 D10 2.98962 0.00002 0.02251 0.00048 0.02299 3.01261 D11 2.98963 0.00002 0.02251 0.00048 0.02299 3.01261 D12 -0.16425 0.00002 0.02418 0.00089 0.02507 -0.13917 D13 -0.01415 0.00002 0.00171 0.00086 0.00256 -0.01159 D14 3.12338 0.00003 0.00246 0.00084 0.00329 3.12667 D15 3.14010 0.00001 -0.00004 0.00044 0.00040 3.14050 D16 -0.00556 0.00002 0.00071 0.00042 0.00113 -0.00443 D17 0.09929 -0.00001 -0.01460 -0.00038 -0.01501 0.08429 D18 -3.05123 -0.00001 -0.01337 -0.00033 -0.01370 -3.06493 D19 -3.03035 -0.00002 -0.01624 -0.00078 -0.01704 -3.04739 D20 0.10231 -0.00001 -0.01501 -0.00072 -0.01573 0.08658 D21 3.14010 0.00001 -0.00004 0.00044 0.00040 3.14050 D22 -0.00556 0.00002 0.00071 0.00042 0.00113 -0.00443 D23 -0.01415 0.00002 0.00171 0.00086 0.00256 -0.01160 D24 3.12338 0.00003 0.00246 0.00084 0.00329 3.12666 D25 -0.00831 0.00001 0.00075 0.00093 0.00168 -0.00663 D26 3.13184 0.00002 0.00127 0.00059 0.00185 3.13369 D27 -3.14051 0.00001 -0.00055 0.00087 0.00031 -3.14020 D28 -0.00036 0.00001 -0.00004 0.00053 0.00048 0.00011 D29 -0.04054 -0.00001 0.00670 -0.00122 0.00548 -0.03505 D30 3.10244 -0.00002 0.00621 -0.00089 0.00532 3.10776 D31 3.10244 -0.00002 0.00621 -0.00089 0.00532 3.10776 D32 -0.03778 -0.00002 0.00572 -0.00056 0.00516 -0.03262 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.054694 0.001800 NO RMS Displacement 0.015436 0.001200 NO Predicted change in Energy=-2.164371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481314 -0.036553 0.116050 2 6 0 -1.791059 0.637233 0.156098 3 6 0 -1.791083 2.122161 0.072449 4 6 0 -0.481359 2.795989 0.112492 5 6 0 0.676910 2.108878 0.123805 6 6 0 0.676934 0.650595 0.104729 7 1 0 -0.497735 -1.126342 0.103381 8 1 0 -0.497816 3.885778 0.125165 9 1 0 1.644018 2.608263 0.146109 10 1 0 1.644058 0.151241 0.082420 11 6 0 -2.918146 -0.084057 0.275413 12 1 0 -2.929881 -1.161824 0.335956 13 1 0 -3.905341 0.350921 0.323818 14 6 0 -2.918193 2.843414 -0.046864 15 1 0 -2.929964 3.921180 -0.107409 16 1 0 -3.905375 2.408404 -0.095268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473440 0.000000 3 C 2.525360 1.487282 0.000000 4 C 2.832545 2.525360 1.473440 0.000000 5 C 2.438118 2.873614 2.468563 1.346788 0.000000 6 C 1.346788 2.468563 2.873613 2.438118 1.458408 7 H 1.089986 2.187616 3.496638 3.922376 3.441927 8 H 3.922376 3.496638 2.187616 1.089986 2.130107 9 H 3.393080 3.960406 3.470107 2.133917 1.088660 10 H 2.133917 3.470107 3.960406 3.393080 2.183902 11 C 2.442499 1.343435 2.485731 3.776127 4.213831 12 H 2.703715 2.136790 3.485807 4.659343 4.873545 13 H 3.452139 2.140162 2.769578 4.212679 4.911970 14 C 3.776127 2.485731 1.343435 2.442499 3.673342 15 H 4.659343 3.485807 2.136790 2.703715 4.043197 16 H 4.212679 2.769578 2.140162 3.452139 4.597286 6 7 8 9 10 6 C 0.000000 7 H 2.130107 0.000000 8 H 3.441927 5.012167 0.000000 9 H 2.183902 4.305370 2.493980 0.000000 10 H 1.088660 2.493980 4.305370 2.457848 0.000000 11 C 3.673342 2.640898 4.651898 5.298929 4.572342 12 H 4.043197 2.443499 5.606929 5.930443 4.765431 13 H 4.597287 3.720575 4.913848 5.993543 5.558234 14 C 4.213831 4.651898 2.640898 4.572341 5.298928 15 H 4.873545 5.606929 2.443499 4.765431 5.930443 16 H 4.911969 4.913848 3.720575 5.558234 5.993543 11 12 13 14 15 11 C 0.000000 12 H 1.079530 0.000000 13 H 1.079863 1.800018 0.000000 14 C 2.945157 4.023508 2.706361 0.000000 15 H 4.023508 5.102304 3.726133 1.079530 0.000000 16 H 2.706361 3.726133 2.099731 1.079863 1.800018 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 -0.689054 1.414652 -0.067739 2 6 0 0.620680 0.743622 0.005331 3 6 0 0.620680 -0.743622 -0.005330 4 6 0 -0.689055 -1.414651 0.067741 5 6 0 -1.847313 -0.727794 0.045315 6 6 0 -1.847313 0.727795 -0.045317 7 1 0 -0.672615 2.502505 -0.133885 8 1 0 -0.672616 -2.502504 0.133891 9 1 0 -2.814429 -1.225467 0.092105 10 1 0 -2.814429 1.225468 -0.092109 11 6 0 1.747779 1.469880 0.089097 12 1 0 1.759532 2.549320 0.096666 13 1 0 2.734967 1.037786 0.158794 14 6 0 1.747778 -1.469881 -0.089098 15 1 0 1.759531 -2.549320 -0.096668 16 1 0 2.734966 -1.037788 -0.158797 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2136330 2.3562278 1.3629405 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 186.6767317684 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 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) = 0.872934455820E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.000076597 -0.000034040 0.000011647 2 6 -0.000037419 -0.000104967 -0.000017731 3 6 -0.000037431 0.000104988 0.000017708 4 6 0.000076591 0.000033994 -0.000011594 5 6 -0.000022734 0.000008760 -0.000021554 6 6 -0.000022737 -0.000008753 0.000021531 7 1 -0.000010444 0.000022763 0.000007411 8 1 -0.000010438 -0.000022745 -0.000007489 9 1 -0.000000595 -0.000007656 0.000025216 10 1 -0.000000596 0.000007658 -0.000025174 11 6 -0.000001151 0.000011426 -0.000012759 12 1 0.000003486 0.000003594 0.000009170 13 1 -0.000007727 0.000017016 -0.000012310 14 6 -0.000001158 -0.000011429 0.000012750 15 1 0.000003487 -0.000003592 -0.000009154 16 1 -0.000007730 -0.000017018 0.000012332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104988 RMS 0.000031113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072928 RMS 0.000018996 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.37D-06 DEPred=-2.16D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 9.2746D-01 1.9419D-01 Trust test= 1.09D+00 RLast= 6.47D-02 DXMaxT set to 5.51D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.01451 0.01586 0.01776 0.01847 Eigenvalues --- 0.01994 0.02078 0.02429 0.02716 0.02768 Eigenvalues --- 0.02852 0.02852 0.03355 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16013 Eigenvalues --- 0.16286 0.21999 0.22384 0.24394 0.24999 Eigenvalues --- 0.26679 0.33977 0.34240 0.34891 0.34987 Eigenvalues --- 0.34989 0.35236 0.35357 0.36018 0.36030 Eigenvalues --- 0.36048 0.36081 0.36808 0.53101 0.54857 Eigenvalues --- 0.56700 0.60936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.01755697D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72105 -0.50324 -0.37402 0.24859 -0.09239 Iteration 1 RMS(Cart)= 0.01487591 RMS(Int)= 0.00007598 Iteration 2 RMS(Cart)= 0.00008749 RMS(Int)= 0.00005755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78440 0.00004 0.00001 0.00005 0.00003 2.78443 R2 2.54506 -0.00001 -0.00006 0.00003 0.00000 2.54506 R3 2.05978 -0.00002 0.00002 -0.00002 0.00000 2.05977 R4 2.81056 0.00007 0.00013 0.00011 0.00019 2.81074 R5 2.53872 -0.00001 0.00008 0.00005 0.00013 2.53885 R6 2.78440 0.00004 0.00001 0.00005 0.00003 2.78443 R7 2.53872 -0.00001 0.00008 0.00005 0.00013 2.53885 R8 2.54506 -0.00001 -0.00006 0.00003 0.00000 2.54506 R9 2.05978 -0.00002 0.00002 -0.00002 0.00000 2.05977 R10 2.75599 0.00001 -0.00024 0.00006 -0.00012 2.75587 R11 2.05727 0.00000 -0.00002 0.00003 0.00002 2.05729 R12 2.05727 0.00000 -0.00002 0.00003 0.00002 2.05729 R13 2.04002 0.00000 -0.00003 0.00000 -0.00003 2.03999 R14 2.04064 0.00001 0.00004 0.00005 0.00008 2.04073 R15 2.04002 0.00000 -0.00003 0.00000 -0.00003 2.03999 R16 2.04064 0.00001 0.00004 0.00005 0.00008 2.04073 A1 2.13102 -0.00001 0.00051 -0.00001 0.00036 2.13138 A2 2.03100 -0.00001 -0.00014 -0.00009 -0.00017 2.03083 A3 2.12114 0.00002 -0.00035 0.00010 -0.00018 2.12095 A4 2.04322 -0.00001 0.00070 0.00001 0.00048 2.04370 A5 2.09746 0.00005 -0.00067 0.00014 -0.00041 2.09704 A6 2.14246 -0.00005 -0.00001 -0.00016 -0.00005 2.14241 A7 2.04322 -0.00001 0.00070 0.00001 0.00048 2.04370 A8 2.14246 -0.00005 -0.00001 -0.00016 -0.00005 2.14241 A9 2.09746 0.00005 -0.00067 0.00014 -0.00041 2.09704 A10 2.13102 -0.00001 0.00051 -0.00001 0.00036 2.13138 A11 2.03100 -0.00001 -0.00014 -0.00009 -0.00017 2.03083 A12 2.12114 0.00002 -0.00035 0.00010 -0.00018 2.12095 A13 2.10603 0.00002 0.00011 0.00002 0.00007 2.10611 A14 2.12956 0.00000 -0.00012 0.00004 -0.00005 2.12951 A15 2.04759 -0.00002 0.00001 -0.00006 -0.00002 2.04756 A16 2.10603 0.00002 0.00011 0.00002 0.00007 2.10611 A17 2.12956 0.00000 -0.00012 0.00004 -0.00005 2.12951 A18 2.04759 -0.00002 0.00001 -0.00006 -0.00002 2.04756 A19 2.15331 0.00001 0.00007 -0.00001 0.00006 2.15337 A20 2.15877 -0.00002 -0.00005 -0.00002 -0.00007 2.15870 A21 1.97110 0.00001 -0.00001 0.00002 0.00001 1.97111 A22 2.15331 0.00001 0.00007 -0.00001 0.00006 2.15337 A23 2.15877 -0.00002 -0.00005 -0.00002 -0.00007 2.15870 A24 1.97110 0.00001 -0.00001 0.00002 0.00001 1.97111 D1 0.08428 -0.00001 -0.01429 -0.00034 -0.01464 0.06965 D2 -3.04739 -0.00001 -0.01641 0.00009 -0.01633 -3.06372 D3 -3.06494 0.00000 -0.01269 -0.00052 -0.01322 -3.07816 D4 0.08657 0.00000 -0.01482 -0.00009 -0.01491 0.07166 D5 -0.00662 0.00000 0.00134 0.00009 0.00143 -0.00519 D6 3.13369 0.00001 0.00173 0.00022 0.00195 3.13564 D7 -3.14020 0.00000 -0.00033 0.00028 -0.00006 -3.14025 D8 0.00012 0.00001 0.00005 0.00041 0.00046 0.00058 D9 -0.11878 0.00001 0.02005 0.00045 0.02049 -0.09829 D10 3.01261 0.00001 0.02223 0.00001 0.02223 3.03484 D11 3.01261 0.00001 0.02223 0.00001 0.02223 3.03484 D12 -0.13917 0.00001 0.02440 -0.00043 0.02397 -0.11521 D13 -0.01159 0.00001 0.00239 -0.00009 0.00230 -0.00929 D14 3.12667 0.00001 0.00287 -0.00005 0.00282 3.12949 D15 3.14050 0.00001 0.00013 0.00037 0.00051 3.14101 D16 -0.00443 0.00001 0.00062 0.00041 0.00103 -0.00340 D17 0.08429 -0.00001 -0.01429 -0.00034 -0.01464 0.06965 D18 -3.06493 0.00000 -0.01270 -0.00052 -0.01322 -3.07816 D19 -3.04739 -0.00001 -0.01641 0.00009 -0.01633 -3.06372 D20 0.08658 0.00000 -0.01482 -0.00009 -0.01492 0.07166 D21 3.14050 0.00001 0.00013 0.00037 0.00051 3.14101 D22 -0.00443 0.00001 0.00062 0.00041 0.00103 -0.00340 D23 -0.01160 0.00001 0.00239 -0.00009 0.00230 -0.00929 D24 3.12666 0.00001 0.00287 -0.00004 0.00283 3.12949 D25 -0.00663 0.00000 0.00134 0.00009 0.00143 -0.00519 D26 3.13369 0.00001 0.00173 0.00022 0.00195 3.13564 D27 -3.14020 0.00000 -0.00033 0.00028 -0.00005 -3.14025 D28 0.00011 0.00001 0.00006 0.00041 0.00046 0.00058 D29 -0.03505 0.00000 0.00561 0.00004 0.00566 -0.02940 D30 3.10776 -0.00001 0.00524 -0.00008 0.00516 3.11292 D31 3.10776 -0.00001 0.00524 -0.00008 0.00516 3.11292 D32 -0.03262 -0.00002 0.00487 -0.00020 0.00467 -0.02795 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.052491 0.001800 NO RMS Displacement 0.014876 0.001200 NO Predicted change in Energy=-1.288500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480668 -0.036504 0.127385 2 6 0 -1.790837 0.637121 0.154988 3 6 0 -1.790861 2.122272 0.073557 4 6 0 -0.480713 2.795940 0.101156 5 6 0 0.677558 2.108906 0.116283 6 6 0 0.677581 0.650567 0.112253 7 1 0 -0.496813 -1.126368 0.125857 8 1 0 -0.496894 3.885803 0.102685 9 1 0 1.644720 2.608482 0.131177 10 1 0 1.644759 0.151022 0.097354 11 6 0 -2.918879 -0.085064 0.259734 12 1 0 -2.930709 -1.162887 0.318985 13 1 0 -3.906919 0.349284 0.296043 14 6 0 -2.918927 2.844421 -0.031186 15 1 0 -2.930791 3.922244 -0.090436 16 1 0 -3.906953 2.410041 -0.067491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473457 0.000000 3 C 2.525830 1.487382 0.000000 4 C 2.832565 2.525830 1.473457 0.000000 5 C 2.438113 2.874130 2.468825 1.346787 0.000000 6 C 1.346787 2.468825 2.874130 2.438113 1.458344 7 H 1.089985 2.187520 3.497279 3.922419 3.441836 8 H 3.922419 3.497279 2.187520 1.089985 2.129997 9 H 3.393116 3.961045 3.470293 2.133895 1.088669 10 H 2.133895 3.470293 3.961045 3.393116 2.183837 11 C 2.442284 1.343504 2.485844 3.777563 4.215263 12 H 2.703359 2.136874 3.485937 4.660712 4.874967 13 H 3.452025 2.140222 2.769600 4.214616 4.913859 14 C 3.777563 2.485844 1.343504 2.442284 3.673885 15 H 4.660712 3.485937 2.136874 2.703359 4.043651 16 H 4.214616 2.769600 2.140222 3.452025 4.598064 6 7 8 9 10 6 C 0.000000 7 H 2.129997 0.000000 8 H 3.441836 5.012225 0.000000 9 H 2.183837 4.305264 2.493766 0.000000 10 H 1.088669 2.493766 4.305264 2.457693 0.000000 11 C 3.673885 2.639819 4.653866 5.300769 4.572625 12 H 4.043651 2.441819 5.608878 5.932372 4.765541 13 H 4.598064 3.719588 4.916566 5.995986 5.558769 14 C 4.215263 4.653866 2.639819 4.572625 5.300769 15 H 4.874967 5.608878 2.441819 4.765541 5.932372 16 H 4.913859 4.916566 3.719588 5.558769 5.995986 11 12 13 14 15 11 C 0.000000 12 H 1.079515 0.000000 13 H 1.079907 1.800049 0.000000 14 C 2.943896 4.022596 2.703501 0.000000 15 H 4.022596 5.101586 3.724007 1.079515 0.000000 16 H 2.703501 3.724007 2.092576 1.079907 1.800049 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 -0.689561 1.415174 -0.056033 2 6 0 0.620598 0.743678 0.004419 3 6 0 0.620598 -0.743678 -0.004419 4 6 0 -0.689561 -1.415174 0.056033 5 6 0 -1.847821 -0.728202 0.037606 6 6 0 -1.847821 0.728202 -0.037606 7 1 0 -0.673398 2.503664 -0.110759 8 1 0 -0.673398 -2.503664 0.110761 9 1 0 -2.814991 -1.226440 0.076870 10 1 0 -2.814991 1.226440 -0.076871 11 6 0 1.748652 1.470097 0.073787 12 1 0 1.760499 2.549527 0.080354 13 1 0 2.736685 1.038022 0.131253 14 6 0 1.748652 -1.470097 -0.073787 15 1 0 1.760499 -2.549527 -0.080354 16 1 0 2.736685 -1.038023 -0.131254 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2149027 2.3560282 1.3620096 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 186.6721668962 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 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) = 0.872920232797E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.000045775 0.000003416 0.000004115 2 6 -0.000030891 -0.000062898 0.000006751 3 6 -0.000030887 0.000062899 -0.000006740 4 6 0.000045770 -0.000003421 -0.000004123 5 6 -0.000030713 0.000008021 -0.000000703 6 6 -0.000030718 -0.000008021 0.000000706 7 1 -0.000006659 0.000009851 0.000002633 8 1 -0.000006658 -0.000009850 -0.000002656 9 1 -0.000000807 -0.000004956 0.000003503 10 1 -0.000000806 0.000004955 -0.000003495 11 6 0.000017734 0.000033381 -0.000006745 12 1 0.000003835 0.000002136 -0.000000603 13 1 0.000001731 0.000007273 -0.000006214 14 6 0.000017726 -0.000033375 0.000006792 15 1 0.000003836 -0.000002137 0.000000584 16 1 0.000001733 -0.000007274 0.000006196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062899 RMS 0.000020271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043622 RMS 0.000012929 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.42D-06 DEPred=-1.29D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 9.2746D-01 1.8709D-01 Trust test= 1.10D+00 RLast= 6.24D-02 DXMaxT set to 5.51D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.01451 0.01573 0.01798 0.01847 Eigenvalues --- 0.01994 0.02098 0.02429 0.02701 0.02780 Eigenvalues --- 0.02852 0.02852 0.03312 0.15926 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16013 Eigenvalues --- 0.16127 0.21999 0.22330 0.24410 0.24962 Eigenvalues --- 0.24999 0.33408 0.33980 0.34871 0.34891 Eigenvalues --- 0.34989 0.34999 0.35401 0.36018 0.36032 Eigenvalues --- 0.36048 0.36089 0.36524 0.53104 0.54921 Eigenvalues --- 0.56700 0.61417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.10291310D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.77714 -0.48812 -0.42025 0.20453 -0.07330 Iteration 1 RMS(Cart)= 0.01676609 RMS(Int)= 0.00007823 Iteration 2 RMS(Cart)= 0.00011134 RMS(Int)= 0.00004649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78443 0.00000 -0.00004 0.00000 -0.00006 2.78437 R2 2.54506 -0.00003 0.00002 -0.00009 -0.00005 2.54501 R3 2.05977 -0.00001 0.00004 0.00000 0.00003 2.05981 R4 2.81074 0.00001 -0.00002 0.00010 0.00004 2.81078 R5 2.53885 -0.00004 0.00009 -0.00001 0.00009 2.53894 R6 2.78443 0.00000 -0.00004 0.00000 -0.00006 2.78437 R7 2.53885 -0.00004 0.00009 -0.00001 0.00009 2.53894 R8 2.54506 -0.00003 0.00002 -0.00009 -0.00005 2.54501 R9 2.05977 -0.00001 0.00004 0.00000 0.00003 2.05981 R10 2.75587 0.00000 -0.00016 -0.00004 -0.00015 2.75572 R11 2.05729 0.00000 0.00003 -0.00002 0.00001 2.05730 R12 2.05729 0.00000 0.00003 -0.00002 0.00001 2.05730 R13 2.03999 0.00000 -0.00004 0.00001 -0.00003 2.03996 R14 2.04073 0.00000 0.00007 -0.00001 0.00006 2.04079 R15 2.03999 0.00000 -0.00004 0.00001 -0.00003 2.03996 R16 2.04073 0.00000 0.00007 -0.00001 0.00006 2.04079 A1 2.13138 -0.00001 0.00046 -0.00001 0.00034 2.13172 A2 2.03083 0.00000 -0.00019 0.00000 -0.00013 2.03070 A3 2.12095 0.00001 -0.00027 0.00001 -0.00020 2.12076 A4 2.04370 0.00000 0.00063 -0.00001 0.00043 2.04413 A5 2.09704 0.00003 -0.00058 0.00007 -0.00043 2.09662 A6 2.14241 -0.00003 -0.00003 -0.00006 0.00001 2.14242 A7 2.04370 0.00000 0.00063 -0.00001 0.00043 2.04413 A8 2.14241 -0.00003 -0.00003 -0.00006 0.00001 2.14242 A9 2.09704 0.00003 -0.00058 0.00007 -0.00043 2.09662 A10 2.13138 -0.00001 0.00046 -0.00001 0.00034 2.13172 A11 2.03083 0.00000 -0.00019 0.00000 -0.00013 2.03070 A12 2.12095 0.00001 -0.00027 0.00001 -0.00020 2.12076 A13 2.10611 0.00001 0.00005 0.00004 0.00004 2.10615 A14 2.12951 0.00000 -0.00006 0.00000 -0.00004 2.12947 A15 2.04756 -0.00001 0.00001 -0.00003 0.00000 2.04756 A16 2.10611 0.00001 0.00005 0.00004 0.00004 2.10615 A17 2.12951 0.00000 -0.00006 0.00000 -0.00004 2.12947 A18 2.04756 -0.00001 0.00001 -0.00003 0.00000 2.04756 A19 2.15337 0.00000 0.00005 -0.00001 0.00004 2.15341 A20 2.15870 -0.00001 -0.00004 0.00000 -0.00004 2.15866 A21 1.97111 0.00001 -0.00001 0.00001 0.00000 1.97111 A22 2.15337 0.00000 0.00005 -0.00001 0.00004 2.15341 A23 2.15870 -0.00001 -0.00004 0.00000 -0.00004 2.15866 A24 1.97111 0.00001 -0.00001 0.00001 0.00000 1.97111 D1 0.06965 0.00000 -0.01595 -0.00029 -0.01624 0.05340 D2 -3.06372 -0.00001 -0.01779 -0.00055 -0.01835 -3.08207 D3 -3.07816 0.00000 -0.01464 -0.00017 -0.01482 -3.09297 D4 0.07166 0.00000 -0.01648 -0.00044 -0.01692 0.05474 D5 -0.00519 0.00000 0.00154 -0.00006 0.00147 -0.00372 D6 3.13564 0.00000 0.00186 -0.00018 0.00168 3.13732 D7 -3.14025 0.00000 0.00016 -0.00018 -0.00003 -3.14028 D8 0.00058 0.00000 0.00048 -0.00030 0.00018 0.00076 D9 -0.09829 0.00000 0.02235 0.00045 0.02280 -0.07549 D10 3.03484 0.00001 0.02424 0.00072 0.02496 3.05981 D11 3.03484 0.00001 0.02424 0.00072 0.02496 3.05981 D12 -0.11521 0.00001 0.02613 0.00100 0.02713 -0.08808 D13 -0.00929 0.00000 0.00240 -0.00002 0.00238 -0.00692 D14 3.12949 0.00001 0.00308 0.00007 0.00315 3.13264 D15 3.14101 0.00000 0.00045 -0.00031 0.00014 3.14115 D16 -0.00340 0.00000 0.00113 -0.00022 0.00092 -0.00248 D17 0.06965 0.00000 -0.01596 -0.00029 -0.01625 0.05340 D18 -3.07816 0.00000 -0.01464 -0.00017 -0.01482 -3.09297 D19 -3.06372 -0.00001 -0.01779 -0.00055 -0.01835 -3.08207 D20 0.07166 0.00000 -0.01648 -0.00044 -0.01692 0.05474 D21 3.14101 0.00000 0.00045 -0.00031 0.00014 3.14115 D22 -0.00340 0.00000 0.00113 -0.00022 0.00092 -0.00248 D23 -0.00929 0.00000 0.00240 -0.00002 0.00238 -0.00692 D24 3.12949 0.00001 0.00308 0.00007 0.00315 3.13264 D25 -0.00519 0.00000 0.00154 -0.00007 0.00147 -0.00372 D26 3.13564 0.00000 0.00186 -0.00018 0.00168 3.13732 D27 -3.14025 0.00000 0.00016 -0.00018 -0.00003 -3.14028 D28 0.00058 0.00000 0.00048 -0.00030 0.00018 0.00076 D29 -0.02940 0.00000 0.00621 0.00025 0.00646 -0.02294 D30 3.11292 0.00000 0.00590 0.00036 0.00626 3.11918 D31 3.11292 0.00000 0.00590 0.00036 0.00626 3.11918 D32 -0.02795 0.00000 0.00560 0.00047 0.00606 -0.02188 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.058825 0.001800 NO RMS Displacement 0.016766 0.001200 NO Predicted change in Energy=-7.276135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480134 -0.036287 0.140091 2 6 0 -1.790635 0.637048 0.153807 3 6 0 -1.790660 2.122346 0.074737 4 6 0 -0.480180 2.795723 0.088448 5 6 0 0.678086 2.108840 0.107814 6 6 0 0.678110 0.650633 0.120722 7 1 0 -0.496019 -1.126118 0.151139 8 1 0 -0.496100 3.885554 0.077400 9 1 0 1.645291 2.608533 0.113974 10 1 0 1.645331 0.150971 0.114559 11 6 0 -2.919488 -0.086152 0.242126 12 1 0 -2.931342 -1.164054 0.299633 13 1 0 -3.908305 0.347426 0.264915 14 6 0 -2.919536 2.845509 -0.013577 15 1 0 -2.931425 3.923411 -0.071084 16 1 0 -3.908339 2.411900 -0.036362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473425 0.000000 3 C 2.526153 1.487402 0.000000 4 C 2.832481 2.526152 1.473425 0.000000 5 C 2.438050 2.874522 2.469004 1.346760 0.000000 6 C 1.346760 2.469004 2.874522 2.438050 1.458265 7 H 1.090003 2.187417 3.497778 3.922375 3.441709 8 H 3.922375 3.497778 2.187417 1.090003 2.129871 9 H 3.393109 3.961557 3.470400 2.133850 1.088676 10 H 2.133850 3.470400 3.961557 3.393109 2.183771 11 C 2.441996 1.343550 2.485907 3.778763 4.216464 12 H 2.702912 2.136924 3.485995 4.661828 4.876126 13 H 3.451837 2.140269 2.769645 4.216319 4.915511 14 C 3.778763 2.485907 1.343550 2.441996 3.674275 15 H 4.661828 3.485995 2.136924 2.702912 4.043915 16 H 4.216319 2.769645 2.140269 3.451837 4.598688 6 7 8 9 10 6 C 0.000000 7 H 2.129871 0.000000 8 H 3.441709 5.012215 0.000000 9 H 2.183771 4.305138 2.493527 0.000000 10 H 1.088676 2.493527 4.305138 2.457561 0.000000 11 C 3.674275 2.638751 4.655576 5.302354 4.572753 12 H 4.043914 2.440141 5.610555 5.934008 4.765447 13 H 4.598688 3.718598 4.919010 5.998152 5.559143 14 C 4.216464 4.655576 2.638751 4.572753 5.302354 15 H 4.876126 5.610555 2.440141 4.765447 5.934009 16 H 4.915511 4.919010 3.718598 5.559143 5.998152 11 12 13 14 15 11 C 0.000000 12 H 1.079500 0.000000 13 H 1.079939 1.800065 0.000000 14 C 2.942792 4.021796 2.701045 0.000000 15 H 4.021796 5.100954 3.722212 1.079500 0.000000 16 H 2.701045 3.722212 2.086341 1.079939 1.800065 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 -0.689978 1.415590 -0.042916 2 6 0 0.620513 0.743693 0.003454 3 6 0 0.620513 -0.743693 -0.003454 4 6 0 -0.689978 -1.415590 0.042916 5 6 0 -1.848232 -0.728558 0.028931 6 6 0 -1.848232 0.728558 -0.028931 7 1 0 -0.674075 2.504673 -0.084762 8 1 0 -0.674075 -2.504674 0.084761 9 1 0 -2.815445 -1.227348 0.059331 10 1 0 -2.815445 1.227347 -0.059330 11 6 0 1.749377 1.470308 0.056576 12 1 0 1.761249 2.549730 0.061714 13 1 0 2.738188 1.038331 0.100375 14 6 0 1.749377 -1.470308 -0.056576 15 1 0 1.761250 -2.549730 -0.061714 16 1 0 2.738188 -1.038330 -0.100375 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2161228 2.3559879 1.3612329 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 186.6704820099 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872911638170E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025763 -0.000010989 0.000009514 2 6 -0.000037415 -0.000047785 -0.000003948 3 6 -0.000037402 0.000047769 0.000003943 4 6 0.000025762 0.000011009 -0.000009508 5 6 -0.000003018 0.000008060 -0.000005884 6 6 -0.000003020 -0.000008062 0.000005882 7 1 -0.000004285 0.000003354 -0.000004592 8 1 -0.000004286 -0.000003358 0.000004612 9 1 0.000001385 -0.000002944 -0.000003642 10 1 0.000001387 0.000002942 0.000003634 11 6 0.000008237 0.000039253 -0.000008646 12 1 0.000002835 -0.000001274 -0.000000062 13 1 0.000006492 0.000001476 0.000002104 14 6 0.000008240 -0.000039252 0.000008615 15 1 0.000002834 0.000001275 0.000000071 16 1 0.000006491 -0.000001475 -0.000002092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047785 RMS 0.000016454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036429 RMS 0.000010643 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -8.59D-07 DEPred=-7.28D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.01D-02 DXMaxT set to 5.51D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.01450 0.01594 0.01804 0.01847 Eigenvalues --- 0.01994 0.02120 0.02428 0.02700 0.02826 Eigenvalues --- 0.02852 0.02852 0.03240 0.15450 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16010 Eigenvalues --- 0.16057 0.21868 0.22000 0.23020 0.24424 Eigenvalues --- 0.25000 0.33102 0.33983 0.34786 0.34891 Eigenvalues --- 0.34989 0.34999 0.35438 0.36018 0.36046 Eigenvalues --- 0.36048 0.36099 0.36596 0.53107 0.54982 Eigenvalues --- 0.56700 0.60719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.56624164D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97304 0.50117 -0.24708 -0.24517 0.01804 Iteration 1 RMS(Cart)= 0.01034837 RMS(Int)= 0.00004224 Iteration 2 RMS(Cart)= 0.00004231 RMS(Int)= 0.00003487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78437 0.00002 0.00000 0.00002 0.00000 2.78437 R2 2.54501 0.00000 0.00000 -0.00001 0.00001 2.54501 R3 2.05981 0.00000 0.00001 0.00001 0.00002 2.05983 R4 2.81078 0.00001 0.00003 0.00003 0.00002 2.81081 R5 2.53894 -0.00004 0.00005 -0.00003 0.00003 2.53897 R6 2.78437 0.00002 0.00000 0.00002 0.00000 2.78437 R7 2.53894 -0.00004 0.00005 -0.00003 0.00003 2.53897 R8 2.54501 0.00000 0.00000 -0.00001 0.00001 2.54501 R9 2.05981 0.00000 0.00001 0.00001 0.00002 2.05983 R10 2.75572 0.00001 -0.00009 0.00001 -0.00004 2.75568 R11 2.05730 0.00000 0.00001 0.00000 0.00001 2.05731 R12 2.05730 0.00000 0.00001 0.00000 0.00001 2.05731 R13 2.03996 0.00000 -0.00002 0.00001 -0.00001 2.03995 R14 2.04079 -0.00001 0.00005 -0.00002 0.00002 2.04081 R15 2.03996 0.00000 -0.00002 0.00001 -0.00001 2.03995 R16 2.04079 -0.00001 0.00005 -0.00002 0.00002 2.04081 A1 2.13172 -0.00001 0.00025 0.00000 0.00016 2.13189 A2 2.03070 0.00000 -0.00009 -0.00002 -0.00007 2.03062 A3 2.12076 0.00001 -0.00015 0.00002 -0.00009 2.12067 A4 2.04413 0.00000 0.00034 0.00002 0.00022 2.04435 A5 2.09662 0.00003 -0.00031 0.00006 -0.00018 2.09644 A6 2.14242 -0.00003 -0.00002 -0.00008 -0.00003 2.14239 A7 2.04413 0.00000 0.00034 0.00002 0.00022 2.04435 A8 2.14242 -0.00003 -0.00002 -0.00008 -0.00003 2.14239 A9 2.09662 0.00003 -0.00031 0.00006 -0.00018 2.09644 A10 2.13172 -0.00001 0.00025 0.00000 0.00016 2.13189 A11 2.03070 0.00000 -0.00009 -0.00002 -0.00007 2.03062 A12 2.12076 0.00001 -0.00015 0.00002 -0.00009 2.12067 A13 2.10615 0.00000 0.00004 0.00001 0.00002 2.10617 A14 2.12947 0.00000 -0.00004 0.00001 -0.00002 2.12945 A15 2.04756 -0.00001 0.00000 -0.00002 -0.00001 2.04756 A16 2.10615 0.00000 0.00004 0.00001 0.00002 2.10617 A17 2.12947 0.00000 -0.00004 0.00001 -0.00002 2.12945 A18 2.04756 -0.00001 0.00000 -0.00002 -0.00001 2.04756 A19 2.15341 0.00000 0.00004 -0.00003 0.00002 2.15343 A20 2.15866 0.00000 -0.00005 0.00002 -0.00003 2.15864 A21 1.97111 0.00000 0.00001 0.00000 0.00001 1.97112 A22 2.15341 0.00000 0.00004 -0.00003 0.00002 2.15343 A23 2.15866 0.00000 -0.00005 0.00002 -0.00003 2.15864 A24 1.97111 0.00000 0.00001 0.00000 0.00001 1.97112 D1 0.05340 0.00000 -0.00951 -0.00062 -0.01013 0.04327 D2 -3.08207 0.00000 -0.01067 -0.00060 -0.01127 -3.09334 D3 -3.09297 0.00000 -0.00862 -0.00057 -0.00919 -3.10216 D4 0.05474 0.00000 -0.00978 -0.00055 -0.01033 0.04441 D5 -0.00372 0.00000 0.00098 -0.00015 0.00083 -0.00289 D6 3.13732 0.00000 0.00126 -0.00025 0.00100 3.13832 D7 -3.14028 -0.00001 0.00004 -0.00020 -0.00016 -3.14045 D8 0.00076 0.00000 0.00032 -0.00030 0.00001 0.00077 D9 -0.07549 0.00001 0.01330 0.00097 0.01427 -0.06123 D10 3.05981 0.00000 0.01449 0.00095 0.01544 3.07524 D11 3.05981 0.00000 0.01449 0.00095 0.01544 3.07524 D12 -0.08808 0.00000 0.01568 0.00093 0.01661 -0.07147 D13 -0.00692 0.00000 0.00154 -0.00012 0.00142 -0.00550 D14 3.13264 0.00000 0.00193 -0.00020 0.00172 3.13436 D15 3.14115 0.00000 0.00031 -0.00010 0.00022 3.14137 D16 -0.00248 0.00000 0.00070 -0.00018 0.00052 -0.00196 D17 0.05340 0.00000 -0.00952 -0.00062 -0.01013 0.04327 D18 -3.09297 0.00000 -0.00862 -0.00057 -0.00919 -3.10216 D19 -3.08207 0.00000 -0.01068 -0.00060 -0.01127 -3.09334 D20 0.05474 0.00000 -0.00978 -0.00055 -0.01033 0.04441 D21 3.14115 0.00000 0.00031 -0.00010 0.00022 3.14137 D22 -0.00248 0.00000 0.00070 -0.00018 0.00052 -0.00196 D23 -0.00692 0.00000 0.00154 -0.00012 0.00142 -0.00550 D24 3.13264 0.00000 0.00193 -0.00020 0.00172 3.13436 D25 -0.00372 0.00000 0.00098 -0.00015 0.00083 -0.00289 D26 3.13732 0.00000 0.00126 -0.00025 0.00101 3.13833 D27 -3.14028 -0.00001 0.00004 -0.00020 -0.00016 -3.14045 D28 0.00076 0.00000 0.00032 -0.00030 0.00001 0.00077 D29 -0.02294 0.00001 0.00361 0.00056 0.00417 -0.01878 D30 3.11918 0.00000 0.00334 0.00066 0.00400 3.12318 D31 3.11918 0.00000 0.00334 0.00066 0.00400 3.12318 D32 -0.02188 0.00000 0.00307 0.00076 0.00383 -0.01806 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.036155 0.001800 NO RMS Displacement 0.010348 0.001200 NO Predicted change in Energy=-2.661664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479865 -0.036117 0.147937 2 6 0 -1.790542 0.636999 0.153016 3 6 0 -1.790566 2.122394 0.075528 4 6 0 -0.479911 2.795553 0.080602 5 6 0 0.678369 2.108763 0.102533 6 6 0 0.678392 0.650710 0.126004 7 1 0 -0.495634 -1.125854 0.166693 8 1 0 -0.495715 3.885289 0.061845 9 1 0 1.645600 2.608455 0.103221 10 1 0 1.645640 0.151049 0.125313 11 6 0 -2.919802 -0.086755 0.231200 12 1 0 -2.931702 -1.164706 0.287657 13 1 0 -3.908971 0.346408 0.245782 14 6 0 -2.919850 2.846112 -0.002651 15 1 0 -2.931785 3.924062 -0.059107 16 1 0 -3.909004 2.412917 -0.017229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473427 0.000000 3 C 2.526331 1.487414 0.000000 4 C 2.832470 2.526331 1.473427 0.000000 5 C 2.438048 2.874745 2.469120 1.346764 0.000000 6 C 1.346764 2.469120 2.874745 2.438048 1.458242 7 H 1.090013 2.187379 3.498039 3.922383 3.441678 8 H 3.922383 3.498039 2.187379 1.090013 2.129829 9 H 3.393135 3.961842 3.470484 2.133850 1.088682 10 H 2.133850 3.470484 3.961842 3.393135 2.183753 11 C 2.441882 1.343563 2.485910 3.779345 4.217071 12 H 2.702728 2.136941 3.486003 4.662381 4.876729 13 H 3.451762 2.140277 2.769612 4.217113 4.916309 14 C 3.779345 2.485910 1.343563 2.441882 3.674497 15 H 4.662381 3.486003 2.136941 2.702728 4.044088 16 H 4.217113 2.769612 2.140277 3.451762 4.599005 6 7 8 9 10 6 C 0.000000 7 H 2.129829 0.000000 8 H 3.441678 5.012240 0.000000 9 H 2.183753 4.305111 2.493441 0.000000 10 H 1.088682 2.493441 4.305111 2.457506 0.000000 11 C 3.674496 2.638272 4.656395 5.303153 4.572857 12 H 4.044088 2.439379 5.611370 5.934851 4.765462 13 H 4.599005 3.718155 4.920145 5.999203 5.559350 14 C 4.217071 4.656395 2.638272 4.572857 5.303153 15 H 4.876729 5.611370 2.439379 4.765462 5.934851 16 H 4.916309 4.920145 3.718155 5.559350 5.999203 11 12 13 14 15 11 C 0.000000 12 H 1.079494 0.000000 13 H 1.079952 1.800076 0.000000 14 C 2.942176 4.021328 2.699740 0.000000 15 H 4.021328 5.100569 3.721217 1.079494 0.000000 16 H 2.699740 3.721217 2.083179 1.079952 1.800076 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 -0.690188 1.415807 -0.034805 2 6 0 0.620479 0.743702 0.002801 3 6 0 0.620479 -0.743702 -0.002801 4 6 0 -0.690187 -1.415807 0.034805 5 6 0 -1.848456 -0.728742 0.023515 6 6 0 -1.848456 0.728742 -0.023515 7 1 0 -0.674401 2.505177 -0.068743 8 1 0 -0.674401 -2.505177 0.068741 9 1 0 -2.815695 -1.227801 0.048356 10 1 0 -2.815695 1.227801 -0.048354 11 6 0 1.749750 1.470371 0.045911 12 1 0 1.761668 2.549791 0.050199 13 1 0 2.738912 1.038403 0.081411 14 6 0 1.749751 -1.470371 -0.045910 15 1 0 1.761668 -2.549790 -0.050198 16 1 0 2.738912 -1.038403 -0.081410 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2167561 2.3559154 1.3608444 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 186.6691907393 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872908621970E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 0.000023259 -0.000001991 0.000003777 2 6 -0.000018749 -0.000036003 0.000004545 3 6 -0.000018734 0.000035984 -0.000004538 4 6 0.000023258 0.000002019 -0.000003793 5 6 -0.000009602 0.000005730 -0.000002389 6 6 -0.000009604 -0.000005736 0.000002400 7 1 -0.000002528 0.000002695 -0.000005043 8 1 -0.000002530 -0.000002702 0.000005076 9 1 -0.000000750 -0.000002912 -0.000008325 10 1 -0.000000748 0.000002910 0.000008305 11 6 0.000000818 0.000031861 -0.000000260 12 1 0.000001607 -0.000003344 -0.000004103 13 1 0.000005941 -0.000001878 0.000001216 14 6 0.000000817 -0.000031857 0.000000256 15 1 0.000001605 0.000003344 0.000004098 16 1 0.000005941 0.000001879 -0.000001221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036003 RMS 0.000012182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021640 RMS 0.000007222 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -3.02D-07 DEPred=-2.66D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.33D-02 DXMaxT set to 5.51D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.01450 0.01617 0.01842 0.01846 Eigenvalues --- 0.01993 0.02137 0.02428 0.02664 0.02821 Eigenvalues --- 0.02852 0.02852 0.03188 0.14787 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16065 0.20372 0.22000 0.22618 0.24432 Eigenvalues --- 0.25000 0.32993 0.33984 0.34779 0.34891 Eigenvalues --- 0.34989 0.35010 0.35494 0.36018 0.36048 Eigenvalues --- 0.36065 0.36103 0.36569 0.53109 0.55150 Eigenvalues --- 0.56700 0.60552 Eigenvalue 1 is 7.56D-05 Eigenvector: D12 D11 D10 D9 D19 1 0.38508 0.35605 0.35605 0.32702 -0.26018 D2 D20 D4 D17 D1 1 -0.26017 -0.24016 -0.24015 -0.23194 -0.23193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.21680235D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.60431 -1.42689 -1.80727 0.24640 0.38345 Iteration 1 RMS(Cart)= 0.03185342 RMS(Int)= 0.00022936 Iteration 2 RMS(Cart)= 0.00040122 RMS(Int)= 0.00004167 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78437 0.00001 -0.00006 0.00005 -0.00004 2.78434 R2 2.54501 -0.00001 -0.00004 0.00001 -0.00001 2.54501 R3 2.05983 0.00000 0.00006 0.00000 0.00006 2.05989 R4 2.81081 0.00001 0.00008 0.00001 0.00005 2.81085 R5 2.53897 -0.00002 0.00008 0.00001 0.00009 2.53906 R6 2.78437 0.00001 -0.00006 0.00005 -0.00004 2.78434 R7 2.53897 -0.00002 0.00008 0.00001 0.00009 2.53906 R8 2.54501 -0.00001 -0.00004 0.00001 -0.00001 2.54501 R9 2.05983 0.00000 0.00006 0.00000 0.00006 2.05989 R10 2.75568 0.00000 -0.00014 0.00000 -0.00009 2.75559 R11 2.05731 0.00000 0.00003 -0.00001 0.00002 2.05733 R12 2.05731 0.00000 0.00003 -0.00001 0.00002 2.05733 R13 2.03995 0.00000 -0.00003 0.00002 -0.00001 2.03994 R14 2.04081 -0.00001 0.00007 -0.00003 0.00004 2.04085 R15 2.03995 0.00000 -0.00003 0.00002 -0.00001 2.03994 R16 2.04081 -0.00001 0.00007 -0.00003 0.00004 2.04085 A1 2.13189 0.00000 0.00044 -0.00002 0.00032 2.13221 A2 2.03062 0.00000 -0.00021 0.00004 -0.00012 2.03050 A3 2.12067 0.00001 -0.00021 -0.00003 -0.00019 2.12048 A4 2.04435 0.00000 0.00052 0.00001 0.00037 2.04472 A5 2.09644 0.00002 -0.00045 0.00000 -0.00037 2.09607 A6 2.14239 -0.00002 -0.00006 -0.00002 0.00001 2.14240 A7 2.04435 0.00000 0.00052 0.00001 0.00037 2.04472 A8 2.14239 -0.00002 -0.00006 -0.00002 0.00001 2.14240 A9 2.09644 0.00002 -0.00045 0.00000 -0.00037 2.09607 A10 2.13189 0.00000 0.00044 -0.00002 0.00032 2.13221 A11 2.03062 0.00000 -0.00021 0.00004 -0.00012 2.03050 A12 2.12067 0.00001 -0.00021 -0.00003 -0.00019 2.12048 A13 2.10617 0.00000 0.00005 0.00002 0.00002 2.10620 A14 2.12945 0.00000 -0.00002 -0.00002 -0.00002 2.12943 A15 2.04756 0.00000 -0.00003 0.00001 0.00000 2.04756 A16 2.10617 0.00000 0.00005 0.00002 0.00002 2.10620 A17 2.12945 0.00000 -0.00002 -0.00002 -0.00002 2.12943 A18 2.04756 0.00000 -0.00003 0.00001 0.00000 2.04756 A19 2.15343 0.00000 0.00002 0.00000 0.00002 2.15344 A20 2.15864 0.00000 -0.00004 0.00003 -0.00001 2.15863 A21 1.97112 0.00000 0.00002 -0.00003 -0.00001 1.97112 A22 2.15343 0.00000 0.00002 0.00000 0.00002 2.15344 A23 2.15864 0.00000 -0.00004 0.00003 -0.00001 2.15863 A24 1.97112 0.00000 0.00002 -0.00003 -0.00001 1.97112 D1 0.04327 0.00000 -0.03055 -0.00033 -0.03088 0.01239 D2 -3.09334 0.00000 -0.03415 -0.00034 -0.03448 -3.12783 D3 -3.10216 0.00000 -0.02779 -0.00035 -0.02815 -3.13031 D4 0.04441 0.00000 -0.03140 -0.00036 -0.03175 0.01266 D5 -0.00289 0.00000 0.00235 -0.00019 0.00216 -0.00073 D6 3.13832 0.00000 0.00266 -0.00019 0.00246 3.14079 D7 -3.14045 0.00000 -0.00055 -0.00016 -0.00071 -3.14116 D8 0.00077 0.00000 -0.00024 -0.00017 -0.00041 0.00036 D9 -0.06123 0.00000 0.04307 0.00057 0.04365 -0.01758 D10 3.07524 0.00000 0.04678 0.00058 0.04735 3.12260 D11 3.07524 0.00000 0.04678 0.00058 0.04735 3.12260 D12 -0.07147 0.00000 0.05048 0.00058 0.05106 -0.02041 D13 -0.00550 0.00000 0.00407 -0.00013 0.00394 -0.00156 D14 3.13436 0.00000 0.00516 0.00010 0.00525 3.13961 D15 3.14137 0.00000 0.00026 -0.00014 0.00012 3.14149 D16 -0.00196 0.00000 0.00135 0.00009 0.00144 -0.00052 D17 0.04327 0.00000 -0.03055 -0.00033 -0.03088 0.01239 D18 -3.10216 0.00000 -0.02780 -0.00035 -0.02815 -3.13031 D19 -3.09334 0.00000 -0.03415 -0.00033 -0.03449 -3.12783 D20 0.04441 0.00000 -0.03140 -0.00036 -0.03175 0.01266 D21 3.14137 0.00000 0.00026 -0.00014 0.00012 3.14149 D22 -0.00196 0.00000 0.00135 0.00009 0.00144 -0.00053 D23 -0.00550 0.00000 0.00407 -0.00013 0.00394 -0.00156 D24 3.13436 0.00000 0.00516 0.00009 0.00525 3.13961 D25 -0.00289 0.00000 0.00235 -0.00019 0.00216 -0.00073 D26 3.13833 0.00000 0.00266 -0.00019 0.00246 3.14079 D27 -3.14045 0.00000 -0.00055 -0.00016 -0.00071 -3.14116 D28 0.00077 0.00000 -0.00023 -0.00017 -0.00041 0.00036 D29 -0.01878 0.00001 0.01279 0.00046 0.01325 -0.00553 D30 3.12318 0.00000 0.01249 0.00047 0.01296 3.13614 D31 3.12318 0.00000 0.01249 0.00047 0.01296 3.13614 D32 -0.01806 0.00000 0.01219 0.00048 0.01267 -0.00539 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.110820 0.001800 NO RMS Displacement 0.031853 0.001200 NO Predicted change in Energy=-1.829525D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479411 -0.035303 0.171995 2 6 0 -1.790388 0.636866 0.150633 3 6 0 -1.790412 2.122527 0.077912 4 6 0 -0.479457 2.794739 0.056544 5 6 0 0.678850 2.108293 0.086196 6 6 0 0.678873 0.651181 0.142341 7 1 0 -0.494956 -1.124412 0.214408 8 1 0 -0.495037 3.883847 0.014130 9 1 0 1.646126 2.607643 0.069562 10 1 0 1.646165 0.151862 0.158973 11 6 0 -2.920344 -0.088582 0.197689 12 1 0 -2.932254 -1.166714 0.250493 13 1 0 -3.910171 0.343243 0.187139 14 6 0 -2.920392 2.847939 0.030860 15 1 0 -2.932336 3.926070 -0.021944 16 1 0 -3.910204 2.416082 0.041414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473407 0.000000 3 C 2.526620 1.487440 0.000000 4 C 2.832396 2.526620 1.473407 0.000000 5 C 2.438018 2.875131 2.469316 1.346760 0.000000 6 C 1.346760 2.469316 2.875131 2.438018 1.458193 7 H 1.090045 2.187307 3.498493 3.922360 3.441604 8 H 3.922360 3.498493 2.187307 1.090045 2.129741 9 H 3.393164 3.962342 3.470619 2.133840 1.088692 10 H 2.133840 3.470619 3.962342 3.393164 2.183717 11 C 2.441650 1.343611 2.485981 3.780396 4.218161 12 H 2.702349 2.136991 3.486071 4.663361 4.877779 13 H 3.451614 2.140333 2.769686 4.218612 4.917794 14 C 3.780396 2.485981 1.343611 2.441650 3.674871 15 H 4.663361 3.486071 2.136991 2.702349 4.044338 16 H 4.218612 2.769686 2.140333 3.451614 4.599582 6 7 8 9 10 6 C 0.000000 7 H 2.129741 0.000000 8 H 3.441604 5.012262 0.000000 9 H 2.183717 4.305048 2.493260 0.000000 10 H 1.088692 2.493260 4.305048 2.457408 0.000000 11 C 3.674871 2.637372 4.657897 5.304591 4.572999 12 H 4.044338 2.437932 5.612847 5.936333 4.765389 13 H 4.599582 3.717317 4.922290 6.001146 5.559702 14 C 4.218161 4.657897 2.637372 4.572999 5.304591 15 H 4.877779 5.612847 2.437932 4.765389 5.936334 16 H 4.917794 4.922290 3.717317 5.559702 6.001146 11 12 13 14 15 11 C 0.000000 12 H 1.079489 0.000000 13 H 1.079973 1.800085 0.000000 14 C 2.941257 4.020674 2.697700 0.000000 15 H 4.020674 5.100065 3.719748 1.079489 0.000000 16 H 2.697700 3.719748 2.077954 1.079973 1.800085 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 -0.690544 1.416163 -0.009956 2 6 0 0.620422 0.743720 0.000823 3 6 0 0.620422 -0.743720 -0.000824 4 6 0 -0.690544 -1.416163 0.009955 5 6 0 -1.848839 -0.729065 0.006773 6 6 0 -1.848839 0.729065 -0.006772 7 1 0 -0.674981 2.506054 -0.019633 8 1 0 -0.674981 -2.506054 0.019631 9 1 0 -2.816123 -1.228624 0.014020 10 1 0 -2.816123 1.228624 -0.014018 11 6 0 1.750390 1.470570 0.013161 12 1 0 1.762317 2.549992 0.014387 13 1 0 2.740210 1.038717 0.023256 14 6 0 1.750390 -1.470570 -0.013160 15 1 0 1.762317 -2.549992 -0.014387 16 1 0 2.740210 -1.038717 -0.023255 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177595 2.3558310 1.3601500 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 186.6666334634 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_react_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905100432E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021653 -0.000009081 0.000003322 2 6 -0.000025106 -0.000022328 0.000000267 3 6 -0.000025111 0.000022324 -0.000000262 4 6 0.000021660 0.000009088 -0.000003328 5 6 -0.000009190 -0.000000091 -0.000000657 6 6 -0.000009180 0.000000090 0.000000657 7 1 -0.000000312 0.000006034 -0.000004235 8 1 -0.000000314 -0.000006038 0.000004271 9 1 -0.000003454 -0.000002290 -0.000005755 10 1 -0.000003455 0.000002290 0.000005738 11 6 0.000006851 0.000037176 -0.000005333 12 1 0.000001145 -0.000002373 0.000000478 13 1 0.000008406 -0.000004089 0.000002866 14 6 0.000006856 -0.000037176 0.000005306 15 1 0.000001144 0.000002373 -0.000000470 16 1 0.000008406 0.000004090 -0.000002865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037176 RMS 0.000011974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030448 RMS 0.000007914 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -3.52D-07 DEPred=-1.83D-09 R= 1.92D+02 Trust test= 1.92D+02 RLast= 1.33D-01 DXMaxT set to 5.51D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.01450 0.01617 0.01807 0.01846 Eigenvalues --- 0.01993 0.02103 0.02428 0.02666 0.02790 Eigenvalues --- 0.02852 0.02852 0.03154 0.14685 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16033 0.20141 0.22000 0.22600 0.24444 Eigenvalues --- 0.25000 0.33041 0.33987 0.34791 0.34891 Eigenvalues --- 0.34989 0.35011 0.35435 0.36018 0.36048 Eigenvalues --- 0.36067 0.36112 0.36562 0.53111 0.55178 Eigenvalues --- 0.56700 0.60590 Eigenvalue 1 is 3.84D-05 Eigenvector: D12 D10 D11 D9 D19 1 -0.38391 -0.35627 -0.35627 -0.32863 0.25963 D2 D20 D4 D17 D1 1 0.25963 0.23870 0.23870 0.23276 0.23276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.91529345D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24119 0.94362 -1.29596 -0.20670 0.31785 Iteration 1 RMS(Cart)= 0.01329555 RMS(Int)= 0.00004764 Iteration 2 RMS(Cart)= 0.00006986 RMS(Int)= 0.00002704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78434 0.00001 -0.00001 0.00003 0.00000 2.78434 R2 2.54501 -0.00001 0.00001 -0.00005 -0.00002 2.54499 R3 2.05989 -0.00001 0.00003 -0.00004 -0.00001 2.05988 R4 2.81085 -0.00001 -0.00002 0.00005 0.00000 2.81086 R5 2.53906 -0.00003 0.00000 -0.00002 -0.00002 2.53904 R6 2.78434 0.00001 -0.00001 0.00003 0.00000 2.78434 R7 2.53906 -0.00003 0.00000 -0.00002 -0.00002 2.53904 R8 2.54501 -0.00001 0.00001 -0.00005 -0.00002 2.54499 R9 2.05989 -0.00001 0.00003 -0.00004 -0.00001 2.05988 R10 2.75559 0.00000 -0.00002 -0.00003 -0.00002 2.75557 R11 2.05733 0.00000 0.00001 -0.00002 -0.00001 2.05732 R12 2.05733 0.00000 0.00001 -0.00002 -0.00001 2.05732 R13 2.03994 0.00000 0.00000 0.00001 0.00001 2.03994 R14 2.04085 -0.00001 0.00001 -0.00002 -0.00001 2.04084 R15 2.03994 0.00000 0.00000 0.00001 0.00001 2.03994 R16 2.04085 -0.00001 0.00001 -0.00002 -0.00001 2.04084 A1 2.13221 -0.00001 0.00012 -0.00004 0.00002 2.13222 A2 2.03050 0.00000 -0.00004 0.00001 0.00000 2.03050 A3 2.12048 0.00000 -0.00007 0.00003 -0.00001 2.12046 A4 2.04472 0.00000 0.00014 0.00000 0.00004 2.04475 A5 2.09607 0.00002 -0.00012 0.00007 0.00001 2.09608 A6 2.14240 -0.00002 -0.00002 -0.00008 -0.00004 2.14236 A7 2.04472 0.00000 0.00014 0.00000 0.00004 2.04475 A8 2.14240 -0.00002 -0.00002 -0.00008 -0.00004 2.14236 A9 2.09607 0.00002 -0.00012 0.00007 0.00001 2.09608 A10 2.13221 -0.00001 0.00012 -0.00004 0.00002 2.13222 A11 2.03050 0.00000 -0.00004 0.00001 0.00000 2.03050 A12 2.12048 0.00000 -0.00007 0.00003 -0.00001 2.12046 A13 2.10620 0.00001 0.00000 0.00004 0.00001 2.10621 A14 2.12943 0.00000 0.00000 -0.00002 -0.00001 2.12942 A15 2.04756 0.00000 0.00000 -0.00002 -0.00001 2.04755 A16 2.10620 0.00001 0.00000 0.00004 0.00001 2.10621 A17 2.12943 0.00000 0.00000 -0.00002 -0.00001 2.12942 A18 2.04756 0.00000 0.00000 -0.00002 -0.00001 2.04755 A19 2.15344 0.00000 0.00000 -0.00001 -0.00001 2.15344 A20 2.15863 0.00000 -0.00001 0.00001 0.00001 2.15863 A21 1.97112 0.00000 0.00001 -0.00001 0.00000 1.97111 A22 2.15344 0.00000 0.00000 -0.00001 -0.00001 2.15344 A23 2.15863 0.00000 -0.00001 0.00001 0.00001 2.15863 A24 1.97112 0.00000 0.00001 -0.00001 0.00000 1.97111 D1 0.01239 0.00000 -0.01300 0.00010 -0.01289 -0.00050 D2 -3.12783 0.00000 -0.01444 0.00009 -0.01435 3.14101 D3 -3.13031 0.00000 -0.01183 0.00010 -0.01173 3.14114 D4 0.01266 0.00000 -0.01327 0.00008 -0.01319 -0.00053 D5 -0.00073 0.00000 0.00088 -0.00007 0.00081 0.00008 D6 3.14079 0.00000 0.00098 -0.00007 0.00091 -3.14149 D7 -3.14116 0.00000 -0.00035 -0.00007 -0.00041 -3.14157 D8 0.00036 0.00000 -0.00025 -0.00006 -0.00031 0.00005 D9 -0.01758 0.00000 0.01838 -0.00011 0.01827 0.00069 D10 3.12260 0.00000 0.01987 -0.00010 0.01977 -3.14082 D11 3.12260 0.00000 0.01987 -0.00010 0.01977 -3.14082 D12 -0.02041 0.00000 0.02136 -0.00009 0.02127 0.00086 D13 -0.00156 0.00000 0.00164 -0.00001 0.00163 0.00007 D14 3.13961 0.00000 0.00206 0.00002 0.00209 -3.14149 D15 3.14149 0.00000 0.00011 -0.00002 0.00009 3.14158 D16 -0.00052 0.00000 0.00053 0.00001 0.00054 0.00002 D17 0.01239 0.00000 -0.01300 0.00011 -0.01289 -0.00050 D18 -3.13031 0.00000 -0.01183 0.00010 -0.01173 3.14114 D19 -3.12783 0.00000 -0.01444 0.00009 -0.01435 3.14101 D20 0.01266 0.00000 -0.01327 0.00009 -0.01319 -0.00053 D21 3.14149 0.00000 0.00011 -0.00002 0.00009 3.14158 D22 -0.00053 0.00000 0.00053 0.00001 0.00054 0.00002 D23 -0.00156 0.00000 0.00164 -0.00001 0.00163 0.00007 D24 3.13961 0.00000 0.00206 0.00002 0.00209 -3.14149 D25 -0.00073 0.00000 0.00088 -0.00008 0.00081 0.00008 D26 3.14079 0.00000 0.00098 -0.00007 0.00091 -3.14149 D27 -3.14116 0.00000 -0.00035 -0.00007 -0.00041 -3.14157 D28 0.00036 0.00000 -0.00025 -0.00006 -0.00031 0.00005 D29 -0.00553 0.00000 0.00562 0.00006 0.00567 0.00015 D30 3.13614 0.00000 0.00553 0.00006 0.00558 -3.14147 D31 3.13614 0.00000 0.00553 0.00006 0.00558 -3.14147 D32 -0.00539 0.00000 0.00543 0.00005 0.00549 0.00010 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.046161 0.001800 NO RMS Displacement 0.013295 0.001200 NO Predicted change in Energy=-1.225957D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479358 -0.034860 0.182021 2 6 0 -1.790363 0.636816 0.149616 3 6 0 -1.790387 2.122577 0.078929 4 6 0 -0.479404 2.794296 0.046518 5 6 0 0.678890 2.107992 0.079344 6 6 0 0.678913 0.651481 0.149193 7 1 0 -0.494875 -1.123540 0.234250 8 1 0 -0.494956 3.882975 -0.005711 9 1 0 1.646167 2.607028 0.055363 10 1 0 1.646207 0.152476 0.173170 11 6 0 -2.920400 -0.089217 0.183674 12 1 0 -2.932346 -1.167425 0.234954 13 1 0 -3.910263 0.342130 0.162712 14 6 0 -2.920448 2.848574 0.044875 15 1 0 -2.932428 3.926782 -0.006405 16 1 0 -3.910296 2.417196 0.065841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473409 0.000000 3 C 2.526650 1.487441 0.000000 4 C 2.832399 2.526650 1.473409 0.000000 5 C 2.438010 2.875153 2.469320 1.346750 0.000000 6 C 1.346750 2.469320 2.875153 2.438010 1.458184 7 H 1.090042 2.187305 3.498535 3.922361 3.441586 8 H 3.922361 3.498536 2.187305 1.090042 2.129721 9 H 3.393151 3.962368 3.470613 2.133822 1.088686 10 H 2.133822 3.470613 3.962368 3.393151 2.183700 11 C 2.441648 1.343603 2.485948 3.780466 4.218234 12 H 2.702343 2.136982 3.486048 4.663439 4.877867 13 H 3.451609 2.140324 2.769637 4.218698 4.917879 14 C 3.780466 2.485948 1.343603 2.441648 3.674899 15 H 4.663439 3.486048 2.136982 2.702343 4.044375 16 H 4.218698 2.769636 2.140324 3.451609 4.599611 6 7 8 9 10 6 C 0.000000 7 H 2.129721 0.000000 8 H 3.441586 5.012262 0.000000 9 H 2.183700 4.305020 2.493227 0.000000 10 H 1.088686 2.493227 4.305020 2.457377 0.000000 11 C 3.674899 2.637338 4.657999 5.304690 4.573010 12 H 4.044375 2.437866 5.612960 5.936458 4.765407 13 H 4.599611 3.717281 4.922425 6.001267 5.559715 14 C 4.218234 4.657999 2.637338 4.573010 5.304690 15 H 4.877867 5.612960 2.437866 4.765407 5.936458 16 H 4.917879 4.922425 3.717281 5.559715 6.001267 11 12 13 14 15 11 C 0.000000 12 H 1.079492 0.000000 13 H 1.079967 1.800082 0.000000 14 C 2.941069 4.020513 2.697385 0.000000 15 H 4.020513 5.099921 3.719474 1.079492 0.000000 16 H 2.697385 3.719474 2.077326 1.079967 1.800082 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 -0.690586 1.416200 0.000409 2 6 0 0.620408 0.743721 -0.000022 3 6 0 0.620408 -0.743721 0.000021 4 6 0 -0.690586 -1.416200 -0.000410 5 6 0 -1.848868 -0.729092 -0.000255 6 6 0 -1.848868 0.729092 0.000255 7 1 0 -0.675051 2.506131 0.000810 8 1 0 -0.675051 -2.506131 -0.000812 9 1 0 -2.816154 -1.228689 -0.000478 10 1 0 -2.816154 1.228689 0.000478 11 6 0 1.750457 1.470534 -0.000528 12 1 0 1.762421 2.549960 -0.000576 13 1 0 2.740313 1.038662 -0.000955 14 6 0 1.750457 -1.470534 0.000528 15 1 0 1.762421 -2.549960 0.000576 16 1 0 2.740313 -1.038663 0.000956 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179401 2.3558169 1.3601021 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 186.6670115448 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_react_opt.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) = 0.872904818017E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007613 -0.000012232 0.000000504 2 6 -0.000012232 -0.000014950 -0.000000633 3 6 -0.000012244 0.000014953 0.000000635 4 6 0.000007619 0.000012229 -0.000000514 5 6 -0.000000611 -0.000002038 0.000000573 6 6 -0.000000607 0.000002039 -0.000000566 7 1 -0.000001383 0.000003697 -0.000000774 8 1 -0.000001383 -0.000003697 0.000000791 9 1 0.000000353 -0.000000276 -0.000001642 10 1 0.000000351 0.000000277 0.000001631 11 6 0.000001976 0.000019899 -0.000001320 12 1 0.000000389 -0.000001724 0.000000563 13 1 0.000003896 -0.000003103 0.000000416 14 6 0.000001979 -0.000019900 0.000001309 15 1 0.000000389 0.000001724 -0.000000559 16 1 0.000003896 0.000003103 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019900 RMS 0.000006569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013421 RMS 0.000003921 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -2.82D-08 DEPred=-1.23D-08 R= 2.30D+00 Trust test= 2.30D+00 RLast= 5.55D-02 DXMaxT set to 5.51D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.01450 0.01512 0.01752 0.01846 Eigenvalues --- 0.01993 0.02036 0.02428 0.02681 0.02725 Eigenvalues --- 0.02852 0.02852 0.03151 0.14616 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16023 0.19921 0.22000 0.22573 0.24445 Eigenvalues --- 0.25000 0.33052 0.33987 0.34801 0.34891 Eigenvalues --- 0.34989 0.35025 0.35423 0.35967 0.36018 Eigenvalues --- 0.36048 0.36097 0.36620 0.53111 0.55709 Eigenvalues --- 0.56700 0.60754 Eigenvalue 1 is 1.67D-05 Eigenvector: D12 D11 D10 D9 D2 1 0.38398 0.35622 0.35622 0.32847 -0.25930 D19 D4 D20 D1 D17 1 -0.25929 -0.23866 -0.23865 -0.23232 -0.23231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.02119638D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.47539 -0.58621 0.26986 -0.21375 0.05471 Iteration 1 RMS(Cart)= 0.00347634 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78434 0.00001 0.00001 0.00001 0.00002 2.78436 R2 2.54499 0.00000 0.00000 0.00001 0.00000 2.54499 R3 2.05988 0.00000 -0.00001 -0.00001 -0.00002 2.05986 R4 2.81086 0.00000 0.00000 0.00003 0.00003 2.81089 R5 2.53904 -0.00001 -0.00002 -0.00001 -0.00003 2.53902 R6 2.78434 0.00001 0.00001 0.00001 0.00002 2.78436 R7 2.53904 -0.00001 -0.00002 -0.00001 -0.00003 2.53902 R8 2.54499 0.00000 0.00000 0.00001 0.00000 2.54499 R9 2.05988 0.00000 -0.00001 -0.00001 -0.00002 2.05986 R10 2.75557 0.00000 0.00000 0.00001 0.00001 2.75558 R11 2.05732 0.00000 -0.00001 0.00001 0.00000 2.05732 R12 2.05732 0.00000 -0.00001 0.00001 0.00000 2.05732 R13 2.03994 0.00000 0.00000 0.00000 0.00001 2.03995 R14 2.04084 0.00000 -0.00001 -0.00001 -0.00002 2.04083 R15 2.03994 0.00000 0.00000 0.00000 0.00001 2.03995 R16 2.04084 0.00000 -0.00001 -0.00001 -0.00002 2.04083 A1 2.13222 -0.00001 -0.00002 -0.00002 -0.00003 2.13219 A2 2.03050 0.00000 0.00001 -0.00001 0.00000 2.03050 A3 2.12046 0.00000 0.00001 0.00003 0.00003 2.12049 A4 2.04475 0.00000 -0.00001 0.00001 0.00001 2.04476 A5 2.09608 0.00001 0.00004 0.00002 0.00005 2.09613 A6 2.14236 -0.00001 -0.00003 -0.00003 -0.00006 2.14230 A7 2.04475 0.00000 -0.00001 0.00001 0.00001 2.04476 A8 2.14236 -0.00001 -0.00003 -0.00003 -0.00006 2.14230 A9 2.09608 0.00001 0.00004 0.00002 0.00005 2.09613 A10 2.13222 -0.00001 -0.00002 -0.00002 -0.00003 2.13219 A11 2.03050 0.00000 0.00001 -0.00001 0.00000 2.03050 A12 2.12046 0.00000 0.00001 0.00003 0.00003 2.12049 A13 2.10621 0.00000 0.00000 0.00001 0.00002 2.10623 A14 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04755 0.00000 0.00000 -0.00001 -0.00002 2.04754 A16 2.10621 0.00000 0.00000 0.00001 0.00002 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04755 0.00000 0.00000 -0.00001 -0.00002 2.04754 A19 2.15344 0.00000 0.00000 -0.00001 -0.00001 2.15343 A20 2.15863 0.00000 0.00000 0.00001 0.00002 2.15865 A21 1.97111 0.00000 0.00000 -0.00001 0.00000 1.97111 A22 2.15344 0.00000 0.00000 -0.00001 -0.00001 2.15343 A23 2.15863 0.00000 0.00000 0.00001 0.00002 2.15865 A24 1.97111 0.00000 0.00000 -0.00001 0.00000 1.97111 D1 -0.00050 0.00000 -0.00343 0.00007 -0.00336 -0.00386 D2 3.14101 0.00000 -0.00379 0.00005 -0.00374 3.13727 D3 3.14114 0.00000 -0.00311 0.00004 -0.00307 3.13808 D4 -0.00053 0.00000 -0.00347 0.00002 -0.00345 -0.00398 D5 0.00008 0.00000 0.00020 0.00000 0.00019 0.00027 D6 -3.14149 0.00000 0.00023 -0.00002 0.00020 -3.14128 D7 -3.14157 0.00000 -0.00014 0.00003 -0.00011 3.14150 D8 0.00005 0.00000 -0.00011 0.00001 -0.00010 -0.00005 D9 0.00069 0.00000 0.00487 -0.00010 0.00476 0.00545 D10 -3.14082 0.00000 0.00524 -0.00008 0.00515 -3.13567 D11 -3.14082 0.00000 0.00524 -0.00008 0.00515 -3.13567 D12 0.00086 0.00000 0.00561 -0.00006 0.00554 0.00640 D13 0.00007 0.00000 0.00043 -0.00002 0.00042 0.00049 D14 -3.14149 0.00000 0.00051 0.00005 0.00056 -3.14092 D15 3.14158 0.00000 0.00005 -0.00004 0.00002 -3.14159 D16 0.00002 0.00000 0.00013 0.00003 0.00016 0.00018 D17 -0.00050 0.00000 -0.00343 0.00007 -0.00336 -0.00386 D18 3.14114 0.00000 -0.00311 0.00004 -0.00307 3.13808 D19 3.14101 0.00000 -0.00379 0.00005 -0.00374 3.13727 D20 -0.00053 0.00000 -0.00347 0.00002 -0.00344 -0.00398 D21 3.14158 0.00000 0.00005 -0.00004 0.00002 -3.14159 D22 0.00002 0.00000 0.00013 0.00003 0.00016 0.00018 D23 0.00007 0.00000 0.00043 -0.00002 0.00042 0.00049 D24 -3.14149 0.00000 0.00051 0.00005 0.00056 -3.14092 D25 0.00008 0.00000 0.00020 0.00000 0.00019 0.00027 D26 -3.14149 0.00000 0.00023 -0.00002 0.00020 -3.14128 D27 -3.14157 0.00000 -0.00014 0.00003 -0.00011 3.14150 D28 0.00005 0.00000 -0.00011 0.00001 -0.00010 -0.00005 D29 0.00015 0.00000 0.00154 -0.00004 0.00150 0.00165 D30 -3.14147 0.00000 0.00151 -0.00002 0.00149 -3.13998 D31 -3.14147 0.00000 0.00151 -0.00002 0.00149 -3.13998 D32 0.00010 0.00000 0.00148 0.00000 0.00148 0.00158 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.012083 0.001800 NO RMS Displacement 0.003476 0.001200 NO Predicted change in Energy=-7.181231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479340 -0.034759 0.184634 2 6 0 -1.790348 0.636795 0.149350 3 6 0 -1.790372 2.122599 0.079195 4 6 0 -0.479386 2.794194 0.043906 5 6 0 0.678895 2.107907 0.077552 6 6 0 0.678919 0.651566 0.150984 7 1 0 -0.494873 -1.123303 0.239427 8 1 0 -0.494954 3.882738 -0.010887 9 1 0 1.646180 2.606832 0.051627 10 1 0 1.646219 0.152673 0.176906 11 6 0 -2.920411 -0.089324 0.180014 12 1 0 -2.932408 -1.167554 0.230890 13 1 0 -3.910242 0.341934 0.156318 14 6 0 -2.920459 2.848681 0.048535 15 1 0 -2.932491 3.926911 -0.002341 16 1 0 -3.910276 2.417391 0.072235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473421 0.000000 3 C 2.526680 1.487459 0.000000 4 C 2.832451 2.526680 1.473421 0.000000 5 C 2.438030 2.875150 2.469311 1.346751 0.000000 6 C 1.346751 2.469311 2.875150 2.438030 1.458191 7 H 1.090033 2.187307 3.498552 3.922404 3.441606 8 H 3.922404 3.498552 2.187307 1.090033 2.129734 9 H 3.393159 3.962362 3.470609 2.133822 1.088686 10 H 2.133822 3.470609 3.962362 3.393159 2.183696 11 C 2.441685 1.343589 2.485911 3.780450 4.218214 12 H 2.702389 2.136967 3.486024 4.663446 4.877876 13 H 3.451635 2.140314 2.769578 4.218648 4.917829 14 C 3.780450 2.485911 1.343589 2.441685 3.674906 15 H 4.663446 3.486024 2.136967 2.702389 4.044412 16 H 4.218648 2.769578 2.140314 3.451635 4.599597 6 7 8 9 10 6 C 0.000000 7 H 2.129734 0.000000 8 H 3.441606 5.012295 0.000000 9 H 2.183696 4.305029 2.493250 0.000000 10 H 1.088686 2.493250 4.305029 2.457355 0.000000 11 C 3.674906 2.637400 4.657957 5.304667 4.573039 12 H 4.044412 2.437952 5.612940 5.936463 4.765474 13 H 4.599597 3.717334 4.922341 6.001212 5.559722 14 C 4.218214 4.657957 2.637400 4.573039 5.304667 15 H 4.877876 5.612940 2.437952 4.765474 5.936463 16 H 4.917829 4.922341 3.717334 5.559722 6.001212 11 12 13 14 15 11 C 0.000000 12 H 1.079497 0.000000 13 H 1.079958 1.800076 0.000000 14 C 2.940945 4.020391 2.697233 0.000000 15 H 4.020391 5.099801 3.719305 1.079497 0.000000 16 H 2.697233 3.719305 2.077159 1.079958 1.800076 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 -0.690598 1.416222 0.003110 2 6 0 0.620398 0.743729 -0.000243 3 6 0 0.620398 -0.743729 0.000243 4 6 0 -0.690598 -1.416222 -0.003110 5 6 0 -1.848869 -0.729092 -0.002093 6 6 0 -1.848869 0.729092 0.002093 7 1 0 -0.675049 2.506140 0.006144 8 1 0 -0.675049 -2.506140 -0.006145 9 1 0 -2.816161 -1.228670 -0.004294 10 1 0 -2.816161 1.228670 0.004294 11 6 0 1.750473 1.470467 -0.004099 12 1 0 1.762488 2.549897 -0.004487 13 1 0 2.740297 1.038554 -0.007289 14 6 0 1.750473 -1.470467 0.004099 15 1 0 1.762488 -2.549897 0.004487 16 1 0 2.740297 -1.038554 0.007289 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180022 2.3557854 1.3601099 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 186.6670799748 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_react_opt.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) = 0.872904814947E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 -0.000001044 0.000000935 0.000000265 2 6 0.000005354 0.000001105 -0.000001818 3 6 0.000005350 -0.000001103 0.000001813 4 6 -0.000001042 -0.000000938 -0.000000264 5 6 -0.000002915 -0.000002831 -0.000000024 6 6 -0.000002914 0.000002832 0.000000023 7 1 -0.000000333 0.000000894 0.000000131 8 1 -0.000000334 -0.000000894 -0.000000127 9 1 0.000000605 0.000000333 0.000000410 10 1 0.000000605 -0.000000333 -0.000000410 11 6 -0.000001019 0.000000149 -0.000001542 12 1 -0.000000376 -0.000001044 0.000001053 13 1 -0.000000272 -0.000001397 0.000000583 14 6 -0.000001017 -0.000000150 0.000001538 15 1 -0.000000376 0.000001044 -0.000001050 16 1 -0.000000272 0.000001397 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005354 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003746 RMS 0.000001220 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -3.07D-10 DEPred=-7.18D-11 R= 4.27D+00 Trust test= 4.27D+00 RLast= 1.45D-02 DXMaxT set to 5.51D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.01391 0.01450 0.01739 0.01846 Eigenvalues --- 0.01993 0.02031 0.02428 0.02689 0.02698 Eigenvalues --- 0.02852 0.02852 0.03158 0.14944 0.15660 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16021 0.21094 0.22000 0.22784 0.24445 Eigenvalues --- 0.25000 0.33047 0.33987 0.34775 0.34891 Eigenvalues --- 0.34989 0.35021 0.35559 0.35787 0.36018 Eigenvalues --- 0.36048 0.36196 0.37869 0.53111 0.56293 Eigenvalues --- 0.56700 0.63398 Eigenvalue 1 is 1.44D-05 Eigenvector: D12 D11 D10 D9 D2 1 0.38357 0.35622 0.35622 0.32888 -0.25913 D19 D4 D20 D1 D17 1 -0.25912 -0.23836 -0.23835 -0.23255 -0.23254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.82946839D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.76225 0.33355 -0.17415 0.11626 -0.03792 Iteration 1 RMS(Cart)= 0.00165205 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78436 0.00000 0.00000 0.00000 0.00000 2.78436 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81089 0.00000 -0.00001 0.00001 0.00000 2.81089 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78436 0.00000 0.00000 0.00000 0.00000 2.78436 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75558 0.00000 0.00000 0.00000 -0.00001 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03995 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03995 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.13219 0.00000 -0.00001 0.00000 0.00000 2.13219 A2 2.03050 0.00000 0.00001 0.00000 0.00000 2.03050 A3 2.12049 0.00000 0.00000 0.00001 0.00000 2.12050 A4 2.04476 0.00000 -0.00002 0.00000 0.00000 2.04476 A5 2.09613 0.00000 0.00001 0.00000 0.00000 2.09613 A6 2.14230 0.00000 0.00001 0.00000 0.00000 2.14229 A7 2.04476 0.00000 -0.00002 0.00000 0.00000 2.04476 A8 2.14230 0.00000 0.00001 0.00000 0.00000 2.14229 A9 2.09613 0.00000 0.00001 0.00000 0.00000 2.09613 A10 2.13219 0.00000 -0.00001 0.00000 0.00000 2.13219 A11 2.03050 0.00000 0.00001 0.00000 0.00000 2.03050 A12 2.12049 0.00000 0.00000 0.00001 0.00000 2.12050 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04754 0.00000 0.00000 0.00000 0.00000 2.04753 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04754 0.00000 0.00000 0.00000 0.00000 2.04753 A19 2.15343 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15865 0.00000 0.00000 0.00001 0.00001 2.15866 A21 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97111 A22 2.15343 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15865 0.00000 0.00000 0.00001 0.00001 2.15866 A24 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97111 D1 -0.00386 0.00000 0.00160 -0.00001 0.00159 -0.00227 D2 3.13727 0.00000 0.00179 0.00000 0.00179 3.13906 D3 3.13808 0.00000 0.00146 -0.00001 0.00145 3.13953 D4 -0.00398 0.00000 0.00165 0.00000 0.00165 -0.00233 D5 0.00027 0.00000 -0.00011 0.00000 -0.00011 0.00016 D6 -3.14128 0.00000 -0.00012 0.00000 -0.00012 -3.14140 D7 3.14150 0.00000 0.00004 0.00000 0.00004 3.14154 D8 -0.00005 0.00000 0.00003 0.00000 0.00003 -0.00002 D9 0.00545 0.00000 -0.00226 0.00002 -0.00224 0.00321 D10 -3.13567 0.00000 -0.00246 0.00000 -0.00245 -3.13812 D11 -3.13567 0.00000 -0.00246 0.00000 -0.00245 -3.13812 D12 0.00640 0.00000 -0.00265 -0.00001 -0.00266 0.00374 D13 0.00049 0.00000 -0.00020 0.00000 -0.00020 0.00030 D14 -3.14092 0.00000 -0.00028 -0.00001 -0.00029 -3.14121 D15 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D16 0.00018 0.00000 -0.00008 0.00001 -0.00007 0.00011 D17 -0.00386 0.00000 0.00160 -0.00001 0.00159 -0.00227 D18 3.13808 0.00000 0.00146 -0.00001 0.00145 3.13953 D19 3.13727 0.00000 0.00179 0.00000 0.00179 3.13906 D20 -0.00398 0.00000 0.00165 0.00000 0.00165 -0.00233 D21 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D22 0.00018 0.00000 -0.00008 0.00001 -0.00007 0.00011 D23 0.00049 0.00000 -0.00020 0.00000 -0.00020 0.00030 D24 -3.14092 0.00000 -0.00028 -0.00001 -0.00029 -3.14121 D25 0.00027 0.00000 -0.00011 0.00000 -0.00011 0.00016 D26 -3.14128 0.00000 -0.00012 0.00000 -0.00012 -3.14140 D27 3.14150 0.00000 0.00004 0.00000 0.00004 3.14154 D28 -0.00005 0.00000 0.00003 0.00000 0.00003 -0.00002 D29 0.00165 0.00000 -0.00069 0.00001 -0.00068 0.00097 D30 -3.13998 0.00000 -0.00068 0.00001 -0.00067 -3.14065 D31 -3.13998 0.00000 -0.00068 0.00001 -0.00067 -3.14065 D32 0.00158 0.00000 -0.00067 0.00001 -0.00067 0.00092 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005756 0.001800 NO RMS Displacement 0.001652 0.001200 NO Predicted change in Energy=-1.291284D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3468 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3468 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4582 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1656 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.339 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4954 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.156 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0995 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.7445 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.156 -DE/DX = 0.0 ! ! A8 A(2,3,14) 122.7445 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.0995 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1656 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.339 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4954 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.678 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0068 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3152 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0068 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3152 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.3822 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.6815 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9363 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.3822 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.6815 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9363 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.221 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.7524 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7986 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) -0.2279 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0156 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9824 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9949 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3123 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.6604 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -179.6604 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) 0.3669 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 0.0283 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -179.9616 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) -179.9998 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) 0.0103 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.2211 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 179.7986 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 179.7524 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) -0.2279 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) -179.9998 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) 0.0103 -DE/DX = 0.0 ! ! D23 D(4,3,14,15) 0.0283 -DE/DX = 0.0 ! ! D24 D(4,3,14,16) -179.9616 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0156 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -179.9823 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 179.995 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.003 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0946 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.9073 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.9073 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.0907 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479340 -0.034759 0.184634 2 6 0 -1.790348 0.636795 0.149350 3 6 0 -1.790372 2.122599 0.079195 4 6 0 -0.479386 2.794194 0.043906 5 6 0 0.678895 2.107907 0.077552 6 6 0 0.678919 0.651566 0.150984 7 1 0 -0.494873 -1.123303 0.239427 8 1 0 -0.494954 3.882738 -0.010887 9 1 0 1.646180 2.606832 0.051627 10 1 0 1.646219 0.152673 0.176906 11 6 0 -2.920411 -0.089324 0.180014 12 1 0 -2.932408 -1.167554 0.230890 13 1 0 -3.910242 0.341934 0.156318 14 6 0 -2.920459 2.848681 0.048535 15 1 0 -2.932491 3.926911 -0.002341 16 1 0 -3.910276 2.417391 0.072235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473421 0.000000 3 C 2.526680 1.487459 0.000000 4 C 2.832451 2.526680 1.473421 0.000000 5 C 2.438030 2.875150 2.469311 1.346751 0.000000 6 C 1.346751 2.469311 2.875150 2.438030 1.458191 7 H 1.090033 2.187307 3.498552 3.922404 3.441606 8 H 3.922404 3.498552 2.187307 1.090033 2.129734 9 H 3.393159 3.962362 3.470609 2.133822 1.088686 10 H 2.133822 3.470609 3.962362 3.393159 2.183696 11 C 2.441685 1.343589 2.485911 3.780450 4.218214 12 H 2.702389 2.136967 3.486024 4.663446 4.877876 13 H 3.451635 2.140314 2.769578 4.218648 4.917829 14 C 3.780450 2.485911 1.343589 2.441685 3.674906 15 H 4.663446 3.486024 2.136967 2.702389 4.044412 16 H 4.218648 2.769578 2.140314 3.451635 4.599597 6 7 8 9 10 6 C 0.000000 7 H 2.129734 0.000000 8 H 3.441606 5.012295 0.000000 9 H 2.183696 4.305029 2.493250 0.000000 10 H 1.088686 2.493250 4.305029 2.457355 0.000000 11 C 3.674906 2.637400 4.657957 5.304667 4.573039 12 H 4.044412 2.437952 5.612940 5.936463 4.765474 13 H 4.599597 3.717334 4.922341 6.001212 5.559722 14 C 4.218214 4.657957 2.637400 4.573039 5.304667 15 H 4.877876 5.612940 2.437952 4.765474 5.936463 16 H 4.917829 4.922341 3.717334 5.559722 6.001212 11 12 13 14 15 11 C 0.000000 12 H 1.079497 0.000000 13 H 1.079958 1.800076 0.000000 14 C 2.940945 4.020391 2.697233 0.000000 15 H 4.020391 5.099801 3.719305 1.079497 0.000000 16 H 2.697233 3.719305 2.077159 1.079958 1.800076 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 -0.690598 1.416222 0.003110 2 6 0 0.620398 0.743729 -0.000243 3 6 0 0.620398 -0.743729 0.000243 4 6 0 -0.690598 -1.416222 -0.003110 5 6 0 -1.848869 -0.729092 -0.002093 6 6 0 -1.848869 0.729092 0.002093 7 1 0 -0.675049 2.506140 0.006144 8 1 0 -0.675049 -2.506140 -0.006145 9 1 0 -2.816161 -1.228670 -0.004294 10 1 0 -2.816161 1.228670 0.004294 11 6 0 1.750473 1.470467 -0.004099 12 1 0 1.762488 2.549897 -0.004487 13 1 0 2.740297 1.038554 -0.007289 14 6 0 1.750473 -1.470467 0.004099 15 1 0 1.762488 -2.549897 0.004487 16 1 0 2.740297 -1.038554 0.007289 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180022 2.3557854 1.3601099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.35013 0.13725 0.37811 -0.28293 -0.21154 2 1PX 0.00345 -0.17978 0.03911 0.19295 -0.15748 3 1PY -0.11790 -0.05534 -0.00094 0.01403 0.01200 4 1PZ -0.00035 0.00003 -0.00020 -0.00027 0.00006 5 2 C 1S 0.39200 -0.30079 0.30430 0.14478 -0.16613 6 1PX -0.05117 -0.18270 -0.00277 0.16519 0.24532 7 1PY -0.04423 0.01646 0.20405 0.09606 0.06975 8 1PZ 0.00003 0.00032 -0.00012 -0.00072 -0.00057 9 3 C 1S 0.39200 -0.30079 -0.30430 -0.14478 -0.16613 10 1PX -0.05117 -0.18270 0.00277 -0.16519 0.24532 11 1PY 0.04423 -0.01646 0.20405 0.09606 -0.06975 12 1PZ -0.00003 -0.00032 -0.00012 -0.00072 0.00057 13 4 C 1S 0.35013 0.13725 -0.37811 0.28293 -0.21154 14 1PX 0.00345 -0.17978 -0.03911 -0.19295 -0.15748 15 1PY 0.11790 0.05534 -0.00094 0.01403 -0.01200 16 1PZ 0.00035 -0.00003 -0.00020 -0.00027 -0.00006 17 5 C 1S 0.33427 0.36962 -0.17346 0.28918 0.28445 18 1PX 0.11561 0.02840 -0.08439 0.07219 -0.19075 19 1PY 0.04673 0.06062 0.11961 -0.18980 0.12393 20 1PZ 0.00020 0.00019 0.00020 -0.00051 0.00028 21 6 C 1S 0.33427 0.36962 0.17346 -0.28918 0.28445 22 1PX 0.11561 0.02840 0.08439 -0.07219 -0.19075 23 1PY -0.04673 -0.06062 0.11961 -0.18980 -0.12393 24 1PZ -0.00020 -0.00019 0.00020 -0.00051 -0.00028 25 7 H 1S 0.10972 0.03187 0.17483 -0.11644 -0.08729 26 8 H 1S 0.10972 0.03187 -0.17483 0.11644 -0.08729 27 9 H 1S 0.09871 0.14314 -0.06984 0.14222 0.19345 28 10 H 1S 0.09871 0.14314 0.06984 -0.14222 0.19345 29 11 C 1S 0.18954 -0.33456 0.30695 0.34885 0.29555 30 1PX -0.08809 0.06596 -0.11074 -0.03694 0.10976 31 1PY -0.06204 0.08584 -0.00853 -0.00932 0.00962 32 1PZ 0.00028 -0.00032 0.00033 0.00005 -0.00025 33 12 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14322 34 13 H 1S 0.06831 -0.14965 0.09082 0.13843 0.19991 35 14 C 1S 0.18954 -0.33456 -0.30695 -0.34885 0.29555 36 1PX -0.08809 0.06596 0.11074 0.03694 0.10976 37 1PY 0.06204 -0.08584 -0.00853 -0.00932 -0.00962 38 1PZ -0.00028 0.00032 0.00033 0.00005 0.00025 39 15 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14322 40 16 H 1S 0.06831 -0.14965 -0.09082 -0.13843 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S 0.27467 0.14275 -0.00849 -0.07179 0.17402 2 1PX -0.03763 0.28508 -0.06669 0.28397 0.02425 3 1PY 0.20850 0.01813 -0.28320 -0.09945 0.21996 4 1PZ 0.00043 -0.00015 -0.00064 -0.00088 0.00104 5 2 C 1S -0.22572 0.19670 -0.09983 0.02534 -0.21254 6 1PX -0.03482 -0.16371 -0.13656 -0.17009 -0.14839 7 1PY 0.30888 0.11170 -0.08514 0.25905 -0.08051 8 1PZ 0.00003 0.00090 0.00000 0.00005 0.00129 9 3 C 1S -0.22572 -0.19670 -0.09983 0.02534 0.21254 10 1PX -0.03482 0.16371 -0.13656 -0.17009 0.14839 11 1PY -0.30888 0.11170 0.08514 -0.25905 -0.08051 12 1PZ -0.00003 0.00090 0.00000 -0.00005 0.00129 13 4 C 1S 0.27467 -0.14275 -0.00849 -0.07179 -0.17402 14 1PX -0.03763 -0.28508 -0.06669 0.28397 -0.02425 15 1PY -0.20850 0.01813 0.28320 0.09945 0.21996 16 1PZ -0.00043 -0.00015 0.00064 0.00088 0.00104 17 5 C 1S -0.09115 0.23902 -0.02955 0.02954 0.18601 18 1PX 0.10723 -0.08586 0.35388 -0.11229 -0.14405 19 1PY -0.20439 -0.14436 0.13955 0.30650 -0.08102 20 1PZ -0.00047 -0.00052 0.00052 0.00094 -0.00013 21 6 C 1S -0.09115 -0.23902 -0.02955 0.02954 -0.18601 22 1PX 0.10723 0.08586 0.35388 -0.11229 0.14405 23 1PY 0.20439 -0.14436 -0.13955 -0.30650 -0.08102 24 1PZ 0.00047 -0.00052 -0.00052 -0.00094 -0.00013 25 7 H 1S 0.25025 0.07867 -0.18662 -0.09022 0.24463 26 8 H 1S 0.25025 -0.07867 -0.18662 -0.09022 -0.24463 27 9 H 1S -0.04313 0.19637 -0.26435 -0.01026 0.20805 28 10 H 1S -0.04313 -0.19637 -0.26435 -0.01026 -0.20805 29 11 C 1S 0.17156 -0.25638 0.08905 0.03321 0.03289 30 1PX 0.05835 -0.21607 0.26024 -0.18566 0.26360 31 1PY 0.17951 -0.06772 0.09438 0.29042 0.24923 32 1PZ -0.00023 0.00093 -0.00104 0.00027 -0.00058 33 12 H 1S 0.18709 -0.16678 0.10404 0.19948 0.19282 34 13 H 1S 0.07728 -0.21246 0.18370 -0.17962 0.11030 35 14 C 1S 0.17156 0.25638 0.08905 0.03321 -0.03289 36 1PX 0.05835 0.21607 0.26024 -0.18566 -0.26360 37 1PY -0.17951 -0.06772 -0.09438 -0.29042 0.24923 38 1PZ 0.00023 0.00093 0.00104 -0.00027 -0.00058 39 15 H 1S 0.18709 0.16678 0.10404 0.19948 -0.19282 40 16 H 1S 0.07728 0.21246 0.18370 -0.17962 -0.11030 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 1 1 C 1S -0.06600 0.02591 -0.07048 0.00041 0.07025 2 1PX 0.03296 0.20803 0.10470 0.00055 0.19900 3 1PY 0.45477 0.05472 -0.10561 -0.00141 0.16508 4 1PZ 0.00180 0.00039 0.00219 0.36466 0.00034 5 2 C 1S -0.04423 0.05556 -0.00971 0.00076 -0.06539 6 1PX 0.17413 -0.31506 -0.15115 0.00120 -0.01676 7 1PY 0.01938 -0.23685 0.04274 -0.00016 0.17650 8 1PZ 0.00025 0.00092 0.00415 0.41187 0.00035 9 3 C 1S 0.04423 0.05556 0.00971 -0.00076 -0.06539 10 1PX -0.17413 -0.31506 0.15115 -0.00120 -0.01676 11 1PY 0.01938 0.23685 0.04274 -0.00016 -0.17650 12 1PZ 0.00025 -0.00092 0.00415 0.41187 -0.00035 13 4 C 1S 0.06600 0.02591 0.07048 -0.00042 0.07025 14 1PX -0.03296 0.20803 -0.10470 -0.00055 0.19900 15 1PY 0.45477 -0.05472 -0.10561 -0.00141 -0.16508 16 1PZ 0.00180 -0.00039 0.00219 0.36466 -0.00034 17 5 C 1S 0.02979 -0.05117 -0.06319 0.00002 0.01585 18 1PX 0.30936 -0.28029 0.13710 -0.00060 -0.01294 19 1PY 0.02599 -0.07376 0.01607 -0.00105 0.39485 20 1PZ 0.00102 -0.00051 0.00260 0.35646 0.00112 21 6 C 1S -0.02979 -0.05117 0.06319 -0.00002 0.01585 22 1PX -0.30936 -0.28029 -0.13710 0.00060 -0.01294 23 1PY 0.02599 0.07376 0.01607 -0.00105 -0.39485 24 1PZ 0.00102 0.00051 0.00260 0.35646 -0.00112 25 7 H 1S 0.29603 0.06036 -0.10467 -0.00018 0.16438 26 8 H 1S -0.29603 0.06036 0.10467 0.00018 0.16438 27 9 H 1S -0.19271 0.18435 -0.13434 0.00024 -0.12225 28 10 H 1S 0.19271 0.18435 0.13434 -0.00024 -0.12225 29 11 C 1S -0.02313 -0.02342 -0.03965 0.00057 -0.02881 30 1PX -0.14704 0.33692 -0.17543 0.00334 0.13740 31 1PY -0.02951 0.12028 0.45637 -0.00410 -0.29349 32 1PZ 0.00099 -0.00120 0.00284 0.26509 -0.00004 33 12 H 1S -0.02596 0.08294 0.30746 -0.00280 -0.23307 34 13 H 1S -0.09668 0.18693 -0.24679 0.00292 0.18450 35 14 C 1S 0.02313 -0.02342 0.03965 -0.00057 -0.02881 36 1PX 0.14704 0.33692 0.17543 -0.00334 0.13740 37 1PY -0.02951 -0.12028 0.45637 -0.00410 0.29349 38 1PZ 0.00099 0.00120 0.00284 0.26509 0.00004 39 15 H 1S 0.02596 0.08294 -0.30746 0.00280 -0.23307 40 16 H 1S 0.09668 0.18693 0.24679 -0.00292 0.18450 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S 0.02342 0.02986 0.00025 0.00018 0.00007 2 1PX 0.34208 0.11533 0.00072 0.00105 -0.00026 3 1PY -0.04999 -0.29126 -0.00075 -0.00277 0.00078 4 1PZ -0.00196 -0.00293 0.22556 0.43019 -0.36637 5 2 C 1S 0.06393 -0.02316 0.00002 -0.00017 0.00013 6 1PX -0.29204 -0.12196 -0.00148 0.00042 0.00048 7 1PY 0.01289 0.37176 -0.00011 0.00200 -0.00018 8 1PZ -0.00021 -0.00154 -0.36022 0.34969 0.23239 9 3 C 1S -0.06393 -0.02316 -0.00002 -0.00017 0.00013 10 1PX 0.29204 -0.12196 0.00148 0.00042 0.00048 11 1PY 0.01289 -0.37176 -0.00011 -0.00200 0.00018 12 1PZ -0.00021 0.00154 -0.36022 -0.34969 -0.23239 13 4 C 1S -0.02342 0.02986 -0.00025 0.00018 0.00007 14 1PX -0.34208 0.11533 -0.00072 0.00105 -0.00026 15 1PY -0.04999 0.29126 -0.00075 0.00277 -0.00078 16 1PZ -0.00196 0.00293 0.22556 -0.43019 0.36637 17 5 C 1S -0.02577 -0.01980 0.00011 0.00004 0.00002 18 1PX 0.29237 -0.06094 -0.00003 0.00010 -0.00014 19 1PY -0.00807 -0.28095 -0.00137 -0.00049 -0.00104 20 1PZ -0.00149 0.00025 0.44475 -0.26139 0.32264 21 6 C 1S 0.02577 -0.01980 -0.00011 0.00004 0.00002 22 1PX -0.29237 -0.06094 0.00003 0.00010 -0.00014 23 1PY -0.00807 0.28095 -0.00137 0.00049 0.00104 24 1PZ -0.00149 -0.00025 0.44475 0.26139 -0.32264 25 7 H 1S -0.02508 -0.24152 0.00008 -0.00133 -0.00019 26 8 H 1S 0.02508 -0.24152 -0.00008 -0.00133 -0.00019 27 9 H 1S -0.23253 0.14931 -0.00015 0.00066 -0.00004 28 10 H 1S 0.23253 0.14931 0.00015 0.00066 -0.00004 29 11 C 1S -0.03691 0.02482 -0.00022 0.00013 -0.00023 30 1PX 0.30503 0.02256 -0.00109 0.00101 0.00174 31 1PY -0.06929 -0.20296 0.00039 -0.00041 0.00041 32 1PZ -0.00197 -0.00150 -0.34865 0.35259 0.45571 33 12 H 1S -0.07535 -0.16740 0.00029 -0.00047 0.00012 34 13 H 1S 0.21117 0.11551 -0.00014 0.00026 0.00002 35 14 C 1S 0.03691 0.02482 0.00022 0.00013 -0.00023 36 1PX -0.30503 0.02256 0.00109 0.00101 0.00174 37 1PY -0.06929 0.20296 0.00039 0.00041 -0.00041 38 1PZ -0.00197 0.00150 -0.34865 -0.35259 -0.45571 39 15 H 1S 0.07535 -0.16740 -0.00029 -0.00047 0.00012 40 16 H 1S -0.21117 0.11551 0.00014 0.00026 0.00002 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 1 1 C 1S 0.00019 0.00027 0.00023 0.00024 -0.06726 2 1PX -0.00015 0.00079 0.00046 0.00054 -0.08139 3 1PY 0.00090 -0.00142 -0.00086 0.00087 0.18337 4 1PZ -0.36676 0.42617 0.24832 -0.34502 0.00107 5 2 C 1S -0.00015 0.00004 -0.00005 0.00010 -0.11684 6 1PX -0.00071 -0.00089 0.00120 0.00202 -0.11671 7 1PY 0.00009 -0.00056 0.00023 0.00008 0.49728 8 1PZ -0.24650 -0.37393 0.35491 0.44468 -0.00021 9 3 C 1S 0.00015 -0.00004 -0.00005 0.00010 0.11684 10 1PX 0.00071 0.00089 0.00120 0.00202 0.11671 11 1PY 0.00009 -0.00056 -0.00023 -0.00008 0.49728 12 1PZ -0.24650 -0.37393 -0.35491 -0.44468 -0.00021 13 4 C 1S -0.00019 -0.00027 0.00023 0.00024 0.06726 14 1PX 0.00015 -0.00079 0.00046 0.00054 0.08139 15 1PY 0.00090 -0.00142 0.00086 -0.00087 0.18337 16 1PZ -0.36676 0.42617 -0.24832 0.34502 0.00107 17 5 C 1S 0.00006 0.00007 0.00013 0.00026 0.08021 18 1PX -0.00018 0.00034 -0.00022 0.00067 -0.02048 19 1PY -0.00104 0.00056 -0.00143 0.00076 0.29188 20 1PZ 0.33205 -0.25468 0.46477 -0.33401 0.00063 21 6 C 1S -0.00006 -0.00007 0.00013 0.00026 -0.08021 22 1PX 0.00018 -0.00034 -0.00022 0.00067 0.02048 23 1PY -0.00104 0.00056 0.00143 -0.00076 0.29188 24 1PZ 0.33205 -0.25468 -0.46477 0.33401 0.00063 25 7 H 1S 0.00006 0.00020 -0.00031 -0.00034 -0.19881 26 8 H 1S -0.00006 -0.00020 -0.00031 -0.00034 0.19881 27 9 H 1S 0.00001 -0.00020 -0.00008 0.00023 0.07614 28 10 H 1S -0.00001 0.00020 -0.00008 0.00023 -0.07614 29 11 C 1S -0.00015 0.00000 -0.00006 -0.00051 -0.01468 30 1PX 0.00175 0.00118 -0.00089 -0.00025 0.01446 31 1PY 0.00022 0.00013 -0.00002 0.00025 0.10419 32 1PZ 0.44098 0.33718 -0.31041 -0.26768 0.00015 33 12 H 1S -0.00004 0.00015 0.00004 0.00012 -0.15361 34 13 H 1S 0.00004 -0.00018 -0.00005 -0.00006 0.09178 35 14 C 1S 0.00015 0.00000 -0.00006 -0.00051 0.01468 36 1PX -0.00175 -0.00118 -0.00089 -0.00025 -0.01446 37 1PY 0.00022 0.00013 0.00002 -0.00025 0.10419 38 1PZ 0.44098 0.33718 0.31041 0.26768 0.00015 39 15 H 1S 0.00004 -0.00015 0.00004 0.00012 0.15361 40 16 H 1S -0.00004 0.00018 -0.00005 -0.00006 -0.09178 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 1 1 C 1S 0.17193 -0.11849 0.15499 -0.27684 0.20990 2 1PX 0.39284 -0.16419 0.36034 0.15760 -0.21169 3 1PY -0.15109 0.12358 -0.02857 0.28533 -0.10622 4 1PZ -0.00031 0.00038 -0.00057 0.00097 -0.00019 5 2 C 1S -0.15666 0.38187 -0.19688 0.19124 -0.22528 6 1PX 0.40170 -0.17096 0.25986 0.01507 -0.23259 7 1PY -0.11703 -0.27454 -0.14156 0.12323 -0.07169 8 1PZ -0.00222 0.00034 -0.00042 -0.00061 0.00068 9 3 C 1S -0.15666 -0.38187 0.19688 0.19124 0.22528 10 1PX 0.40170 0.17096 -0.25986 0.01507 0.23259 11 1PY 0.11703 -0.27454 -0.14156 -0.12323 -0.07169 12 1PZ 0.00222 0.00034 -0.00042 0.00061 0.00068 13 4 C 1S 0.17193 0.11849 -0.15499 -0.27684 -0.20990 14 1PX 0.39284 0.16419 -0.36034 0.15760 0.21169 15 1PY 0.15109 0.12358 -0.02857 -0.28533 -0.10622 16 1PZ 0.00031 0.00038 -0.00057 -0.00097 -0.00019 17 5 C 1S -0.00991 0.18148 0.15369 0.17693 0.34074 18 1PX 0.12789 0.03523 -0.12017 0.35714 0.15426 19 1PY -0.01622 0.36604 0.37413 -0.11152 -0.03258 20 1PZ 0.00043 0.00112 0.00106 0.00021 0.00001 21 6 C 1S -0.00991 -0.18148 -0.15369 0.17693 -0.34074 22 1PX 0.12789 -0.03523 0.12017 0.35714 -0.15426 23 1PY 0.01622 0.36604 0.37413 0.11152 -0.03258 24 1PZ -0.00043 0.00112 0.00106 -0.00021 0.00001 25 7 H 1S 0.00560 -0.03586 -0.13242 -0.06889 -0.06645 26 8 H 1S 0.00560 0.03586 0.13242 -0.06889 0.06645 27 9 H 1S 0.16745 0.07648 -0.07826 0.12999 -0.15806 28 10 H 1S 0.16745 -0.07648 0.07826 0.12999 0.15806 29 11 C 1S -0.05396 -0.06419 0.03831 -0.12452 0.16853 30 1PX 0.15191 0.03533 0.01821 0.07722 -0.26127 31 1PY 0.01331 -0.01908 -0.05302 0.17327 -0.14088 32 1PZ 0.00000 0.00002 -0.00020 -0.00010 0.00094 33 12 H 1S 0.05629 0.11025 0.04015 -0.09036 0.00850 34 13 H 1S -0.13985 0.01124 -0.10520 0.11194 0.05391 35 14 C 1S -0.05396 0.06419 -0.03831 -0.12452 -0.16853 36 1PX 0.15191 -0.03533 -0.01821 0.07722 0.26127 37 1PY -0.01331 -0.01908 -0.05302 -0.17327 -0.14088 38 1PZ 0.00000 0.00002 -0.00020 0.00010 0.00094 39 15 H 1S 0.05629 -0.11025 -0.04015 -0.09036 -0.00850 40 16 H 1S -0.13985 -0.01124 0.10520 0.11194 -0.05391 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 1 1 C 1S -0.18047 -0.12859 -0.09895 0.24161 -0.24898 2 1PX 0.04120 0.18370 -0.09763 0.03302 0.07290 3 1PY -0.10584 0.07670 -0.31519 0.10424 -0.15765 4 1PZ -0.00055 0.00001 -0.00070 0.00023 -0.00052 5 2 C 1S -0.19101 -0.19742 0.12510 -0.12203 -0.00953 6 1PX -0.19715 -0.23360 0.15779 0.05910 -0.04709 7 1PY -0.12610 -0.12597 0.10031 -0.13762 -0.04838 8 1PZ 0.00114 0.00050 -0.00042 -0.00022 0.00010 9 3 C 1S -0.19101 0.19742 0.12510 -0.12203 0.00953 10 1PX -0.19715 0.23360 0.15779 0.05910 0.04709 11 1PY 0.12610 -0.12597 -0.10031 0.13762 -0.04838 12 1PZ -0.00114 0.00050 0.00042 0.00022 0.00010 13 4 C 1S -0.18047 0.12859 -0.09895 0.24161 0.24898 14 1PX 0.04120 -0.18370 -0.09763 0.03302 -0.07290 15 1PY 0.10584 0.07670 0.31519 -0.10424 -0.15765 16 1PZ 0.00056 0.00001 0.00070 -0.00023 -0.00052 17 5 C 1S -0.12849 -0.30602 -0.08774 -0.07219 0.08818 18 1PX 0.24493 0.04469 -0.07046 -0.02759 -0.25971 19 1PY 0.06881 0.11275 0.03340 0.06902 0.10069 20 1PZ 0.00038 0.00037 0.00008 0.00015 0.00014 21 6 C 1S -0.12849 0.30602 -0.08774 -0.07219 -0.08818 22 1PX 0.24493 -0.04469 -0.07046 -0.02759 0.25971 23 1PY -0.06881 0.11275 -0.03340 -0.06902 0.10069 24 1PZ -0.00038 0.00037 -0.00008 -0.00015 0.00014 25 7 H 1S 0.24060 0.02313 0.35735 -0.26335 0.31069 26 8 H 1S 0.24060 -0.02313 0.35735 -0.26335 -0.31069 27 9 H 1S 0.33586 0.30949 0.01567 0.05894 -0.21655 28 10 H 1S 0.33586 -0.30949 0.01567 0.05894 0.21655 29 11 C 1S 0.10842 0.09440 -0.08031 -0.02384 0.01531 30 1PX -0.26004 -0.27729 0.04065 -0.30885 -0.18288 31 1PY -0.15050 -0.15907 0.31129 0.23105 0.19496 32 1PZ 0.00068 0.00108 -0.00027 0.00095 0.00058 33 12 H 1S 0.05271 0.06952 -0.24818 -0.19811 -0.21129 34 13 H 1S 0.08091 0.11752 0.14966 0.34669 0.24098 35 14 C 1S 0.10842 -0.09440 -0.08031 -0.02384 -0.01531 36 1PX -0.26004 0.27729 0.04065 -0.30885 0.18288 37 1PY 0.15050 -0.15907 -0.31129 -0.23105 0.19496 38 1PZ -0.00068 0.00108 0.00027 -0.00095 0.00058 39 15 H 1S 0.05271 -0.06952 -0.24818 -0.19811 0.21129 40 16 H 1S 0.08091 -0.11752 0.14966 0.34669 -0.24098 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 1 1 C 1S 0.11380 0.02153 -0.19936 -0.08225 0.10520 2 1PX -0.19608 -0.05009 -0.02003 0.17393 -0.01005 3 1PY 0.09222 -0.33534 -0.13872 0.00875 -0.08480 4 1PZ 0.00040 -0.00088 -0.00029 -0.00029 -0.00016 5 2 C 1S 0.09609 -0.03257 -0.08516 -0.14635 0.00818 6 1PX -0.03172 0.10863 -0.09602 -0.10368 0.20770 7 1PY 0.05694 0.05356 0.23318 -0.14376 0.06724 8 1PZ 0.00019 -0.00015 0.00020 0.00050 -0.00046 9 3 C 1S 0.09609 0.03257 0.08516 -0.14635 -0.00818 10 1PX -0.03172 -0.10863 0.09602 -0.10368 -0.20770 11 1PY -0.05694 0.05356 0.23318 0.14376 0.06724 12 1PZ -0.00019 -0.00015 0.00020 -0.00050 -0.00046 13 4 C 1S 0.11380 -0.02153 0.19936 -0.08225 -0.10520 14 1PX -0.19608 0.05009 0.02003 0.17393 0.01005 15 1PY -0.09222 -0.33534 -0.13872 -0.00875 -0.08480 16 1PZ -0.00040 -0.00088 -0.00029 0.00029 -0.00016 17 5 C 1S -0.24831 0.05359 0.06214 0.18692 0.04203 18 1PX 0.08766 0.35072 -0.11601 -0.01892 0.11729 19 1PY 0.19803 0.18095 0.07327 -0.14412 0.00904 20 1PZ 0.00063 0.00073 0.00013 -0.00049 0.00008 21 6 C 1S -0.24831 -0.05359 -0.06214 0.18692 -0.04203 22 1PX 0.08766 -0.35072 0.11601 -0.01892 -0.11729 23 1PY -0.19803 0.18095 0.07327 0.14412 0.00904 24 1PZ -0.00063 0.00073 0.00013 0.00049 0.00008 25 7 H 1S -0.14645 0.27270 0.23713 0.05976 -0.01442 26 8 H 1S -0.14645 -0.27270 -0.23713 0.05976 0.01442 27 9 H 1S 0.30493 0.29383 -0.09545 -0.18662 0.05402 28 10 H 1S 0.30493 -0.29383 0.09545 -0.18662 -0.05402 29 11 C 1S 0.20606 0.06921 -0.08292 0.38037 -0.39848 30 1PX 0.20718 0.08771 0.11244 -0.02678 -0.15498 31 1PY 0.08697 0.09535 -0.33598 0.10356 0.00296 32 1PZ -0.00072 -0.00041 -0.00027 0.00002 0.00053 33 12 H 1S -0.21360 -0.13899 0.34774 -0.35650 0.25175 34 13 H 1S -0.25505 -0.09290 -0.16855 -0.17998 0.41108 35 14 C 1S 0.20606 -0.06921 0.08292 0.38037 0.39848 36 1PX 0.20718 -0.08771 -0.11244 -0.02678 0.15498 37 1PY -0.08697 0.09535 -0.33598 -0.10356 0.00296 38 1PZ 0.00072 -0.00041 -0.00027 -0.00002 0.00053 39 15 H 1S -0.21360 0.13899 -0.34774 -0.35650 -0.25175 40 16 H 1S -0.25505 0.09290 0.16855 -0.17998 -0.41108 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11381 2 1PX 0.01215 0.97901 3 1PY 0.06503 0.00220 1.07028 4 1PZ 0.00020 0.00004 0.00015 1.00633 5 2 C 1S 0.26918 0.41993 -0.23522 -0.00112 1.08953 6 1PX -0.41743 -0.51057 0.31879 0.00194 -0.00951 7 1PY 0.20854 0.29636 -0.07018 -0.00073 -0.01441 8 1PZ 0.00109 0.00184 -0.00118 0.26849 0.00010 9 3 C 1S -0.01199 -0.02068 0.01968 0.00007 0.27527 10 1PX 0.00120 0.00340 0.01293 -0.00001 0.00047 11 1PY -0.01686 -0.03265 0.02669 0.00014 0.47295 12 1PZ 0.00003 0.00010 -0.00016 0.00732 -0.00007 13 4 C 1S -0.02041 -0.00213 0.01384 0.00001 -0.01199 14 1PX -0.00213 -0.01974 0.00218 0.00043 -0.02068 15 1PY -0.01384 -0.00218 0.00724 0.00075 -0.01968 16 1PZ -0.00001 -0.00043 0.00075 -0.27086 -0.00007 17 5 C 1S 0.00172 0.00227 0.01306 0.00006 -0.02467 18 1PX -0.00729 0.01024 -0.00893 -0.00010 -0.01011 19 1PY -0.00449 0.02141 0.02059 0.00003 -0.01605 20 1PZ -0.00003 0.00006 0.00014 -0.00067 0.00011 21 6 C 1S 0.31784 -0.42658 -0.27085 -0.00038 -0.00152 22 1PX 0.44428 -0.41865 -0.32671 0.00022 -0.01880 23 1PY 0.24922 -0.32256 -0.07134 -0.00255 -0.00026 24 1PZ 0.00042 0.00022 -0.00262 0.92194 -0.00001 25 7 H 1S 0.56811 0.01233 0.79882 0.00218 -0.01574 26 8 H 1S 0.00771 0.00054 -0.00266 0.00001 0.03968 27 9 H 1S 0.03880 -0.04499 -0.02875 0.00012 0.00571 28 10 H 1S -0.01853 0.01190 0.01302 0.00000 0.05088 29 11 C 1S -0.02007 -0.01393 -0.00720 0.00000 0.32923 30 1PX 0.02802 0.02557 -0.02083 0.00007 -0.43421 31 1PY -0.01321 0.00636 -0.00586 -0.00009 -0.28309 32 1PZ -0.00019 -0.00020 -0.00005 0.00553 0.00159 33 12 H 1S -0.01999 -0.01903 0.01209 -0.00001 -0.00819 34 13 H 1S 0.05532 0.06800 -0.02915 -0.00010 -0.00697 35 14 C 1S 0.02015 0.02814 -0.01803 -0.00008 -0.01294 36 1PX -0.02325 -0.03230 0.01896 -0.00019 0.00523 37 1PY 0.01832 0.02449 -0.01284 -0.00010 -0.02809 38 1PZ -0.00040 -0.00049 0.00016 0.06662 0.00006 39 15 H 1S -0.00756 -0.01142 0.00837 0.00008 0.05377 40 16 H 1S 0.00429 0.00569 -0.00437 -0.00008 -0.01745 6 7 8 9 10 6 1PX 0.94794 7 1PY 0.00323 0.94900 8 1PZ -0.00003 -0.00005 0.95141 9 3 C 1S 0.00047 -0.47295 0.00007 1.08953 10 1PX 0.08964 -0.00523 -0.00021 -0.00951 0.94794 11 1PY 0.00523 -0.66024 0.00029 0.01441 -0.00323 12 1PZ 0.00021 0.00029 0.24625 -0.00010 0.00003 13 4 C 1S 0.00120 0.01686 -0.00003 0.26918 -0.41743 14 1PX 0.00340 0.03265 -0.00010 0.41993 -0.51057 15 1PY -0.01293 0.02669 -0.00016 0.23522 -0.31879 16 1PZ 0.00001 0.00014 0.00732 0.00112 -0.00194 17 5 C 1S 0.01877 0.00472 -0.00008 -0.00152 0.00363 18 1PX 0.00090 0.00949 0.00000 -0.01880 0.01950 19 1PY 0.02435 -0.01533 0.00014 0.00026 -0.00935 20 1PZ -0.00004 -0.00030 -0.05961 0.00001 -0.00009 21 6 C 1S 0.00363 -0.00188 -0.00003 -0.02467 0.01877 22 1PX 0.01950 -0.01989 -0.00017 -0.01011 0.00090 23 1PY 0.00935 0.00597 -0.00005 0.01605 -0.02435 24 1PZ 0.00009 0.00010 0.00608 -0.00011 0.00004 25 7 H 1S 0.02549 -0.00231 0.00007 0.03968 0.00231 26 8 H 1S 0.00231 -0.06039 0.00011 -0.01574 0.02549 27 9 H 1S -0.00663 0.00080 -0.00001 0.05088 -0.06794 28 10 H 1S -0.06794 0.03232 0.00021 0.00571 -0.00663 29 11 C 1S 0.42320 0.26533 -0.00132 -0.01294 -0.00326 30 1PX -0.39103 -0.32935 0.00431 0.00523 -0.00023 31 1PY -0.33642 -0.08098 0.00132 0.02809 -0.01121 32 1PZ 0.00421 0.00146 0.92796 -0.00006 -0.00016 33 12 H 1S -0.01755 0.00765 0.00003 0.05377 0.00264 34 13 H 1S -0.00116 -0.01819 -0.00002 -0.01745 -0.00049 35 14 C 1S -0.00326 0.01637 -0.00003 0.32923 0.42320 36 1PX -0.00023 -0.01767 -0.00019 -0.43421 -0.39103 37 1PY 0.01121 0.03209 0.00007 0.28309 0.33642 38 1PZ 0.00016 -0.00012 0.01117 -0.00159 -0.00421 39 15 H 1S 0.00264 -0.07599 0.00003 -0.00819 -0.01755 40 16 H 1S -0.00049 0.02375 -0.00003 -0.00697 -0.00116 11 12 13 14 15 11 1PY 0.94900 12 1PZ -0.00005 0.95141 13 4 C 1S -0.20854 -0.00109 1.11381 14 1PX -0.29636 -0.00184 0.01215 0.97901 15 1PY -0.07018 -0.00118 -0.06503 -0.00220 1.07028 16 1PZ -0.00073 0.26849 -0.00020 -0.00004 0.00015 17 5 C 1S 0.00188 0.00003 0.31784 -0.42658 0.27085 18 1PX 0.01989 0.00017 0.44428 -0.41865 0.32671 19 1PY 0.00597 -0.00005 -0.24922 0.32256 -0.07134 20 1PZ 0.00010 0.00608 -0.00042 -0.00022 -0.00262 21 6 C 1S -0.00472 0.00008 0.00172 0.00227 -0.01306 22 1PX -0.00949 0.00000 -0.00729 0.01024 0.00893 23 1PY -0.01533 0.00014 0.00449 -0.02141 0.02059 24 1PZ -0.00030 -0.05961 0.00003 -0.00006 0.00014 25 7 H 1S 0.06039 -0.00011 0.00771 0.00054 0.00266 26 8 H 1S 0.00231 -0.00007 0.56811 0.01233 -0.79882 27 9 H 1S -0.03232 -0.00021 -0.01853 0.01190 -0.01302 28 10 H 1S -0.00080 0.00001 0.03880 -0.04499 0.02875 29 11 C 1S -0.01637 0.00003 0.02015 0.02814 0.01803 30 1PX 0.01767 0.00019 -0.02325 -0.03230 -0.01896 31 1PY 0.03209 0.00007 -0.01832 -0.02449 -0.01284 32 1PZ -0.00012 0.01117 0.00040 0.00049 0.00016 33 12 H 1S 0.07599 -0.00003 -0.00756 -0.01142 -0.00837 34 13 H 1S -0.02375 0.00003 0.00429 0.00569 0.00437 35 14 C 1S -0.26533 0.00132 -0.02007 -0.01393 0.00720 36 1PX 0.32935 -0.00431 0.02802 0.02557 0.02083 37 1PY -0.08098 0.00132 0.01321 -0.00636 -0.00586 38 1PZ 0.00146 0.92796 0.00019 0.00020 -0.00005 39 15 H 1S -0.00765 -0.00003 -0.01999 -0.01903 -0.01209 40 16 H 1S 0.01819 0.00002 0.05532 0.06800 0.02915 16 17 18 19 20 16 1PZ 1.00633 17 5 C 1S 0.00038 1.10713 18 1PX -0.00022 -0.06421 1.04554 19 1PY -0.00255 -0.02561 0.03475 0.99087 20 1PZ 0.92194 -0.00013 0.00012 0.00003 0.99460 21 6 C 1S -0.00006 0.26320 0.01093 0.47536 0.00136 22 1PX 0.00010 0.01093 0.08380 0.00213 0.00006 23 1PY 0.00003 -0.47536 -0.00213 -0.67591 -0.00283 24 1PZ -0.00067 -0.00136 -0.00006 -0.00283 0.30492 25 7 H 1S -0.00001 0.04871 0.00317 0.07551 0.00029 26 8 H 1S -0.00218 -0.01685 -0.01581 0.00331 0.00005 27 9 H 1S 0.00000 0.57133 -0.70864 -0.36723 -0.00160 28 10 H 1S -0.00012 -0.01914 -0.00189 -0.02386 -0.00002 29 11 C 1S 0.00008 0.00394 0.00162 0.00006 -0.00005 30 1PX 0.00019 -0.00618 -0.00149 -0.00294 -0.00008 31 1PY -0.00010 -0.00521 -0.00186 -0.00257 0.00004 32 1PZ 0.06662 0.00004 0.00001 0.00004 -0.01138 33 12 H 1S -0.00008 -0.00149 -0.00150 0.00132 0.00006 34 13 H 1S 0.00008 -0.00208 -0.00035 -0.00314 -0.00005 35 14 C 1S 0.00000 0.02297 0.02893 -0.01558 -0.00022 36 1PX -0.00007 -0.02521 -0.02907 0.01908 0.00106 37 1PY -0.00009 0.00932 0.01445 -0.00759 -0.00013 38 1PZ 0.00553 -0.00028 -0.00020 0.00088 -0.23084 39 15 H 1S 0.00001 0.00485 0.00625 -0.00095 -0.00005 40 16 H 1S 0.00010 -0.00722 -0.01104 0.00431 0.00010 21 22 23 24 25 21 6 C 1S 1.10713 22 1PX -0.06421 1.04554 23 1PY 0.02561 -0.03475 0.99087 24 1PZ 0.00013 -0.00012 0.00003 0.99460 25 7 H 1S -0.01685 -0.01581 -0.00331 -0.00005 0.84926 26 8 H 1S 0.04871 0.00317 -0.07551 -0.00029 0.01178 27 9 H 1S -0.01914 -0.00189 0.02386 0.00002 -0.01328 28 10 H 1S 0.57133 -0.70864 0.36723 0.00160 -0.01496 29 11 C 1S 0.02297 0.02893 0.01558 0.00022 -0.01068 30 1PX -0.02521 -0.02907 -0.01908 -0.00106 0.00544 31 1PY -0.00932 -0.01445 -0.00759 -0.00013 0.00939 32 1PZ 0.00028 0.00020 0.00088 -0.23084 -0.00032 33 12 H 1S 0.00485 0.00625 0.00095 0.00005 0.01944 34 13 H 1S -0.00722 -0.01104 -0.00431 -0.00010 0.00439 35 14 C 1S 0.00394 0.00162 -0.00006 0.00005 -0.00729 36 1PX -0.00618 -0.00149 0.00294 0.00008 0.00702 37 1PY 0.00521 0.00186 -0.00257 0.00004 -0.00751 38 1PZ -0.00004 -0.00001 0.00004 -0.01138 0.00013 39 15 H 1S -0.00149 -0.00150 -0.00132 -0.00006 0.00982 40 16 H 1S -0.00208 -0.00035 0.00314 0.00005 -0.00339 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S -0.01496 0.85387 28 10 H 1S -0.01328 -0.01095 0.85387 29 11 C 1S -0.00729 0.00533 -0.00683 1.12373 30 1PX 0.00702 -0.00575 0.01077 0.05138 1.07582 31 1PY 0.00751 -0.00317 0.00358 0.03329 -0.05267 32 1PZ -0.00013 0.00006 -0.00011 -0.00014 -0.00015 33 12 H 1S 0.00982 -0.00060 -0.00425 0.55665 -0.02340 34 13 H 1S -0.00339 0.00070 0.01168 0.55483 0.72879 35 14 C 1S -0.01068 -0.00683 0.00533 -0.02106 -0.01377 36 1PX 0.00544 0.01077 -0.00575 -0.01377 -0.02518 37 1PY -0.00939 -0.00358 0.00317 -0.01395 -0.00835 38 1PZ 0.00032 0.00011 -0.00006 0.00026 -0.00133 39 15 H 1S 0.01944 -0.00425 -0.00060 0.00747 0.00637 40 16 H 1S 0.00439 0.01168 0.00070 0.00085 0.00182 31 32 33 34 35 31 1PY 1.11880 32 1PZ 0.00016 1.04766 33 12 H 1S 0.80879 -0.00017 0.84360 34 13 H 1S -0.35167 -0.00231 0.00498 0.84179 35 14 C 1S 0.01395 -0.00026 0.00747 0.00085 1.12373 36 1PX 0.00835 0.00133 0.00637 0.00182 0.05138 37 1PY 0.00450 -0.00028 0.00332 0.01323 -0.03329 38 1PZ -0.00028 -0.28030 -0.00007 -0.00014 0.00014 39 15 H 1S -0.00332 0.00007 0.00572 -0.00135 0.55665 40 16 H 1S -0.01323 0.00014 -0.00135 0.04352 0.55483 36 37 38 39 40 36 1PX 1.07582 37 1PY 0.05267 1.11880 38 1PZ 0.00015 0.00016 1.04766 39 15 H 1S -0.02340 -0.80879 0.00017 0.84360 40 16 H 1S 0.72879 0.35167 0.00231 0.00498 0.84179 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11381 2 1PX 0.00000 0.97901 3 1PY 0.00000 0.00000 1.07028 4 1PZ 0.00000 0.00000 0.00000 1.00633 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08953 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94794 7 1PY 0.00000 0.94900 8 1PZ 0.00000 0.00000 0.95141 9 3 C 1S 0.00000 0.00000 0.00000 1.08953 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94794 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94900 12 1PZ 0.00000 0.95141 13 4 C 1S 0.00000 0.00000 1.11381 14 1PX 0.00000 0.00000 0.00000 0.97901 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07028 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00633 17 5 C 1S 0.00000 1.10713 18 1PX 0.00000 0.00000 1.04554 19 1PY 0.00000 0.00000 0.00000 0.99087 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99460 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10713 22 1PX 0.00000 1.04554 23 1PY 0.00000 0.00000 0.99087 24 1PZ 0.00000 0.00000 0.00000 0.99460 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84926 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S 0.00000 0.85387 28 10 H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12373 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07582 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11880 32 1PZ 0.00000 1.04766 33 12 H 1S 0.00000 0.00000 0.84360 34 13 H 1S 0.00000 0.00000 0.00000 0.84179 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12373 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07582 37 1PY 0.00000 1.11880 38 1PZ 0.00000 0.00000 1.04766 39 15 H 1S 0.00000 0.00000 0.00000 0.84360 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84179 Gross orbital populations: 1 1 1 C 1S 1.11381 2 1PX 0.97901 3 1PY 1.07028 4 1PZ 1.00633 5 2 C 1S 1.08953 6 1PX 0.94794 7 1PY 0.94900 8 1PZ 0.95141 9 3 C 1S 1.08953 10 1PX 0.94794 11 1PY 0.94900 12 1PZ 0.95141 13 4 C 1S 1.11381 14 1PX 0.97901 15 1PY 1.07028 16 1PZ 1.00633 17 5 C 1S 1.10713 18 1PX 1.04554 19 1PY 0.99087 20 1PZ 0.99460 21 6 C 1S 1.10713 22 1PX 1.04554 23 1PY 0.99087 24 1PZ 0.99460 25 7 H 1S 0.84926 26 8 H 1S 0.84926 27 9 H 1S 0.85387 28 10 H 1S 0.85387 29 11 C 1S 1.12373 30 1PX 1.07582 31 1PY 1.11880 32 1PZ 1.04766 33 12 H 1S 0.84360 34 13 H 1S 0.84179 35 14 C 1S 1.12373 36 1PX 1.07582 37 1PY 1.11880 38 1PZ 1.04766 39 15 H 1S 0.84360 40 16 H 1S 0.84179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169427 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169427 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138146 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366011 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841794 0.000000 0.000000 0.000000 14 C 0.000000 4.366011 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841794 Mulliken charges: 1 1 C -0.169427 2 C 0.062112 3 C 0.062112 4 C -0.169427 5 C -0.138146 6 C -0.138146 7 H 0.150736 8 H 0.150736 9 H 0.146128 10 H 0.146128 11 C -0.366011 12 H 0.156403 13 H 0.158206 14 C -0.366011 15 H 0.156403 16 H 0.158206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018691 2 C 0.062112 3 C 0.062112 4 C -0.018691 5 C 0.007981 6 C 0.007981 11 C -0.051402 14 C -0.051402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866670799748D+02 E-N=-3.231311820212D+02 KE=-2.480823331705D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086326 -1.081328 2 O -1.009419 -1.000129 3 O -0.986896 -0.982689 4 O -0.899553 -0.888583 5 O -0.832935 -0.832211 6 O -0.764126 -0.752323 7 O -0.716567 -0.712474 8 O -0.625623 -0.604289 9 O -0.602199 -0.556587 10 O -0.589331 -0.589827 11 O -0.524621 -0.505931 12 O -0.520457 -0.476454 13 O -0.503338 -0.506244 14 O -0.489485 -0.472687 15 O -0.483807 -0.468014 16 O -0.445084 -0.422618 17 O -0.423342 -0.419223 18 O -0.396354 -0.399900 19 O -0.394915 -0.395010 20 O -0.315703 -0.337596 21 V -0.025021 -0.291015 22 V 0.042000 -0.252205 23 V 0.042292 -0.247879 24 V 0.098301 -0.215645 25 V 0.143746 -0.196677 26 V 0.146436 -0.192307 27 V 0.157606 -0.207697 28 V 0.171051 -0.177257 29 V 0.192485 -0.180379 30 V 0.200485 -0.188858 31 V 0.201359 -0.206631 32 V 0.214878 -0.188857 33 V 0.217908 -0.200720 34 V 0.220572 -0.217470 35 V 0.222265 -0.214186 36 V 0.225200 -0.215839 37 V 0.227154 -0.182117 38 V 0.230283 -0.198173 39 V 0.231217 -0.221337 40 V 0.242844 -0.220054 Total kinetic energy from orbitals=-2.480823331705D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C8H8|VRT114|28-Nov-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.4793404445,-0.0347586035,0.184634 3103|C,-1.7903476493,0.6367949367,0.1493498435|C,-1.7903717384,2.12259 85117,0.079194912|C,-0.479386332,2.7941943555,0.0439057017|C,0.6788950 94,2.1079068931,0.0775518778|C,0.6789187182,0.6515662432,0.1509843604| H,-0.4948726187,-1.1233026374,0.2394265573|H,-0.4949538204,3.882737869 9,-0.0108868254|H,1.6461796316,2.6068316664,0.051626928|H,1.6462194445 ,0.1526726812,0.1769059923|C,-2.9204112201,-0.0893239084,0.180014099|H ,-2.9324083411,-1.1675542326,0.2308895877|H,-3.9102419982,0.3419340493 ,0.156317768|C,-2.9204588547,2.8486808895,0.0485347767|H,-2.9324909641 ,3.9269108224,-0.0023407321|H,-3.9102756266,2.4173909831,0.0722347129| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=5.782e-009|RMSF= 1.600e-006|Dipole=0.0971204,0.0000016,-0.0000002|PG=C01 [X(C8H8)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 13:53:14 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_react_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4793404445,-0.0347586035,0.1846343103 C,0,-1.7903476493,0.6367949367,0.1493498435 C,0,-1.7903717384,2.1225985117,0.079194912 C,0,-0.479386332,2.7941943555,0.0439057017 C,0,0.678895094,2.1079068931,0.0775518778 C,0,0.6789187182,0.6515662432,0.1509843604 H,0,-0.4948726187,-1.1233026374,0.2394265573 H,0,-0.4949538204,3.8827378699,-0.0108868254 H,0,1.6461796316,2.6068316664,0.051626928 H,0,1.6462194445,0.1526726812,0.1769059923 C,0,-2.9204112201,-0.0893239084,0.180014099 H,0,-2.9324083411,-1.1675542326,0.2308895877 H,0,-3.9102419982,0.3419340493,0.156317768 C,0,-2.9204588547,2.8486808895,0.0485347767 H,0,-2.9324909641,3.9269108224,-0.0023407321 H,0,-3.9102756266,2.4173909831,0.0722347129 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3468 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4734 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3468 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4582 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1656 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.339 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4954 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.156 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.0995 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.7445 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.156 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 122.7445 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.0995 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1656 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.339 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4954 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.678 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0068 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3152 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.678 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0068 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.3152 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.3822 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 123.6815 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9363 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 123.3822 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.6815 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9363 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.221 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 179.7524 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.7986 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) -0.2279 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0156 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9824 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9949 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.003 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.3123 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -179.6604 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) -179.6604 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) 0.3669 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) 0.0283 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -179.9616 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) -179.9998 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) 0.0103 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.2211 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 179.7986 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) 179.7524 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) -0.2279 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) -179.9998 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) 0.0103 calculate D2E/DX2 analytically ! ! D23 D(4,3,14,15) 0.0283 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,16) -179.9616 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0156 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -179.9823 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) 179.995 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.003 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0946 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.9073 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -179.9073 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.0907 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479340 -0.034759 0.184634 2 6 0 -1.790348 0.636795 0.149350 3 6 0 -1.790372 2.122599 0.079195 4 6 0 -0.479386 2.794194 0.043906 5 6 0 0.678895 2.107907 0.077552 6 6 0 0.678919 0.651566 0.150984 7 1 0 -0.494873 -1.123303 0.239427 8 1 0 -0.494954 3.882738 -0.010887 9 1 0 1.646180 2.606832 0.051627 10 1 0 1.646219 0.152673 0.176906 11 6 0 -2.920411 -0.089324 0.180014 12 1 0 -2.932408 -1.167554 0.230890 13 1 0 -3.910242 0.341934 0.156318 14 6 0 -2.920459 2.848681 0.048535 15 1 0 -2.932491 3.926911 -0.002341 16 1 0 -3.910276 2.417391 0.072235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473421 0.000000 3 C 2.526680 1.487459 0.000000 4 C 2.832451 2.526680 1.473421 0.000000 5 C 2.438030 2.875150 2.469311 1.346751 0.000000 6 C 1.346751 2.469311 2.875150 2.438030 1.458191 7 H 1.090033 2.187307 3.498552 3.922404 3.441606 8 H 3.922404 3.498552 2.187307 1.090033 2.129734 9 H 3.393159 3.962362 3.470609 2.133822 1.088686 10 H 2.133822 3.470609 3.962362 3.393159 2.183696 11 C 2.441685 1.343589 2.485911 3.780450 4.218214 12 H 2.702389 2.136967 3.486024 4.663446 4.877876 13 H 3.451635 2.140314 2.769578 4.218648 4.917829 14 C 3.780450 2.485911 1.343589 2.441685 3.674906 15 H 4.663446 3.486024 2.136967 2.702389 4.044412 16 H 4.218648 2.769578 2.140314 3.451635 4.599597 6 7 8 9 10 6 C 0.000000 7 H 2.129734 0.000000 8 H 3.441606 5.012295 0.000000 9 H 2.183696 4.305029 2.493250 0.000000 10 H 1.088686 2.493250 4.305029 2.457355 0.000000 11 C 3.674906 2.637400 4.657957 5.304667 4.573039 12 H 4.044412 2.437952 5.612940 5.936463 4.765474 13 H 4.599597 3.717334 4.922341 6.001212 5.559722 14 C 4.218214 4.657957 2.637400 4.573039 5.304667 15 H 4.877876 5.612940 2.437952 4.765474 5.936463 16 H 4.917829 4.922341 3.717334 5.559722 6.001212 11 12 13 14 15 11 C 0.000000 12 H 1.079497 0.000000 13 H 1.079958 1.800076 0.000000 14 C 2.940945 4.020391 2.697233 0.000000 15 H 4.020391 5.099801 3.719305 1.079497 0.000000 16 H 2.697233 3.719305 2.077159 1.079958 1.800076 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 -0.690598 1.416222 0.003110 2 6 0 0.620398 0.743729 -0.000243 3 6 0 0.620398 -0.743729 0.000243 4 6 0 -0.690598 -1.416222 -0.003110 5 6 0 -1.848869 -0.729092 -0.002093 6 6 0 -1.848869 0.729092 0.002093 7 1 0 -0.675049 2.506140 0.006144 8 1 0 -0.675049 -2.506140 -0.006145 9 1 0 -2.816161 -1.228670 -0.004294 10 1 0 -2.816161 1.228670 0.004294 11 6 0 1.750473 1.470467 -0.004099 12 1 0 1.762488 2.549897 -0.004487 13 1 0 2.740297 1.038554 -0.007289 14 6 0 1.750473 -1.470467 0.004099 15 1 0 1.762488 -2.549897 0.004487 16 1 0 2.740297 -1.038554 0.007289 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180022 2.3557854 1.3601099 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.305041779245 2.676272006024 0.005877024160 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 1.172382194484 1.405444892524 -0.000459683063 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 1.172382162737 -1.405444911630 0.000459587646 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 -1.305041821774 -2.676272002461 -0.005877341967 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 -3.493855456243 -1.377784932915 -0.003955644176 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 -3.493855433691 1.377784977100 0.003955917728 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 -1.275656838529 4.735917927057 0.011611231902 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.275656917394 -4.735917920389 -0.011612183709 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 -5.321773629149 -2.321849296880 -0.008113647563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.321773590758 2.321849377151 0.008114100234 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.307915105964 2.778779742563 -0.007745610456 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 3.330619436647 4.818606167142 -0.008479042376 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 5.178410960965 1.962582915687 -0.013773321519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.307915069575 -2.778779775218 0.007745765912 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 3.330619403458 -4.818606198948 0.008479079389 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 5.178410923916 -1.962582946732 0.013773688936 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 186.6670799748 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_react_opt.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) = 0.872904814948E-01 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.35013 0.13725 0.37811 -0.28293 -0.21154 2 1PX 0.00345 -0.17978 0.03911 0.19295 -0.15748 3 1PY -0.11790 -0.05534 -0.00094 0.01403 0.01200 4 1PZ -0.00035 0.00003 -0.00020 -0.00027 0.00006 5 2 C 1S 0.39200 -0.30079 0.30430 0.14478 -0.16613 6 1PX -0.05117 -0.18270 -0.00277 0.16519 0.24532 7 1PY -0.04423 0.01646 0.20405 0.09606 0.06975 8 1PZ 0.00003 0.00032 -0.00012 -0.00072 -0.00057 9 3 C 1S 0.39200 -0.30079 -0.30430 -0.14478 -0.16613 10 1PX -0.05117 -0.18270 0.00277 -0.16519 0.24532 11 1PY 0.04423 -0.01646 0.20405 0.09606 -0.06975 12 1PZ -0.00003 -0.00032 -0.00012 -0.00072 0.00057 13 4 C 1S 0.35013 0.13725 -0.37811 0.28293 -0.21154 14 1PX 0.00345 -0.17978 -0.03911 -0.19295 -0.15748 15 1PY 0.11790 0.05534 -0.00094 0.01403 -0.01200 16 1PZ 0.00035 -0.00003 -0.00020 -0.00027 -0.00006 17 5 C 1S 0.33427 0.36962 -0.17346 0.28918 0.28445 18 1PX 0.11561 0.02840 -0.08439 0.07219 -0.19075 19 1PY 0.04673 0.06062 0.11961 -0.18980 0.12393 20 1PZ 0.00020 0.00019 0.00020 -0.00051 0.00028 21 6 C 1S 0.33427 0.36962 0.17346 -0.28918 0.28445 22 1PX 0.11561 0.02840 0.08439 -0.07219 -0.19075 23 1PY -0.04673 -0.06062 0.11961 -0.18980 -0.12393 24 1PZ -0.00020 -0.00019 0.00020 -0.00051 -0.00028 25 7 H 1S 0.10972 0.03187 0.17483 -0.11644 -0.08729 26 8 H 1S 0.10972 0.03187 -0.17483 0.11644 -0.08729 27 9 H 1S 0.09871 0.14314 -0.06984 0.14222 0.19345 28 10 H 1S 0.09871 0.14314 0.06984 -0.14222 0.19345 29 11 C 1S 0.18954 -0.33456 0.30695 0.34885 0.29555 30 1PX -0.08809 0.06596 -0.11074 -0.03694 0.10976 31 1PY -0.06204 0.08584 -0.00853 -0.00932 0.00962 32 1PZ 0.00028 -0.00032 0.00033 0.00005 -0.00025 33 12 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14322 34 13 H 1S 0.06831 -0.14965 0.09082 0.13843 0.19991 35 14 C 1S 0.18954 -0.33456 -0.30695 -0.34885 0.29555 36 1PX -0.08809 0.06596 0.11074 0.03694 0.10976 37 1PY 0.06204 -0.08584 -0.00853 -0.00932 -0.00962 38 1PZ -0.00028 0.00032 0.00033 0.00005 0.00025 39 15 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14322 40 16 H 1S 0.06831 -0.14965 -0.09082 -0.13843 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S 0.27467 0.14275 -0.00849 -0.07179 0.17402 2 1PX -0.03763 0.28508 -0.06669 0.28397 0.02425 3 1PY 0.20850 0.01813 -0.28320 -0.09945 0.21996 4 1PZ 0.00043 -0.00015 -0.00064 -0.00088 0.00104 5 2 C 1S -0.22572 0.19670 -0.09983 0.02534 -0.21254 6 1PX -0.03482 -0.16371 -0.13656 -0.17009 -0.14839 7 1PY 0.30888 0.11170 -0.08514 0.25905 -0.08051 8 1PZ 0.00003 0.00090 0.00000 0.00005 0.00129 9 3 C 1S -0.22572 -0.19670 -0.09983 0.02534 0.21254 10 1PX -0.03482 0.16371 -0.13656 -0.17009 0.14839 11 1PY -0.30888 0.11170 0.08514 -0.25905 -0.08051 12 1PZ -0.00003 0.00090 0.00000 -0.00005 0.00129 13 4 C 1S 0.27467 -0.14275 -0.00849 -0.07179 -0.17402 14 1PX -0.03763 -0.28508 -0.06669 0.28397 -0.02425 15 1PY -0.20850 0.01813 0.28320 0.09945 0.21996 16 1PZ -0.00043 -0.00015 0.00064 0.00088 0.00104 17 5 C 1S -0.09115 0.23902 -0.02955 0.02954 0.18601 18 1PX 0.10723 -0.08586 0.35388 -0.11229 -0.14405 19 1PY -0.20439 -0.14436 0.13955 0.30650 -0.08102 20 1PZ -0.00047 -0.00052 0.00052 0.00094 -0.00013 21 6 C 1S -0.09115 -0.23902 -0.02955 0.02954 -0.18601 22 1PX 0.10723 0.08586 0.35388 -0.11229 0.14405 23 1PY 0.20439 -0.14436 -0.13955 -0.30650 -0.08102 24 1PZ 0.00047 -0.00052 -0.00052 -0.00094 -0.00013 25 7 H 1S 0.25025 0.07867 -0.18662 -0.09022 0.24463 26 8 H 1S 0.25025 -0.07867 -0.18662 -0.09022 -0.24463 27 9 H 1S -0.04313 0.19637 -0.26435 -0.01026 0.20805 28 10 H 1S -0.04313 -0.19637 -0.26435 -0.01026 -0.20805 29 11 C 1S 0.17156 -0.25638 0.08905 0.03321 0.03289 30 1PX 0.05835 -0.21607 0.26024 -0.18566 0.26360 31 1PY 0.17951 -0.06772 0.09438 0.29042 0.24923 32 1PZ -0.00023 0.00093 -0.00104 0.00027 -0.00058 33 12 H 1S 0.18709 -0.16678 0.10404 0.19948 0.19282 34 13 H 1S 0.07728 -0.21246 0.18370 -0.17962 0.11030 35 14 C 1S 0.17156 0.25638 0.08905 0.03321 -0.03289 36 1PX 0.05835 0.21607 0.26024 -0.18566 -0.26360 37 1PY -0.17951 -0.06772 -0.09438 -0.29042 0.24923 38 1PZ 0.00023 0.00093 0.00104 -0.00027 -0.00058 39 15 H 1S 0.18709 0.16678 0.10404 0.19948 -0.19282 40 16 H 1S 0.07728 0.21246 0.18370 -0.17962 -0.11030 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 1 1 C 1S -0.06600 0.02591 -0.07048 0.00041 0.07025 2 1PX 0.03296 0.20803 0.10470 0.00055 0.19900 3 1PY 0.45477 0.05472 -0.10561 -0.00141 0.16508 4 1PZ 0.00180 0.00039 0.00219 0.36466 0.00034 5 2 C 1S -0.04423 0.05556 -0.00971 0.00076 -0.06539 6 1PX 0.17413 -0.31506 -0.15115 0.00120 -0.01676 7 1PY 0.01938 -0.23685 0.04274 -0.00016 0.17650 8 1PZ 0.00025 0.00092 0.00415 0.41187 0.00035 9 3 C 1S 0.04423 0.05556 0.00971 -0.00076 -0.06539 10 1PX -0.17413 -0.31506 0.15115 -0.00120 -0.01676 11 1PY 0.01938 0.23685 0.04274 -0.00016 -0.17650 12 1PZ 0.00025 -0.00092 0.00415 0.41187 -0.00035 13 4 C 1S 0.06600 0.02591 0.07048 -0.00042 0.07025 14 1PX -0.03296 0.20803 -0.10470 -0.00055 0.19900 15 1PY 0.45477 -0.05472 -0.10561 -0.00141 -0.16508 16 1PZ 0.00180 -0.00039 0.00219 0.36466 -0.00034 17 5 C 1S 0.02979 -0.05117 -0.06319 0.00002 0.01585 18 1PX 0.30936 -0.28029 0.13710 -0.00060 -0.01294 19 1PY 0.02599 -0.07376 0.01607 -0.00105 0.39485 20 1PZ 0.00102 -0.00051 0.00260 0.35646 0.00112 21 6 C 1S -0.02979 -0.05117 0.06319 -0.00002 0.01585 22 1PX -0.30936 -0.28029 -0.13710 0.00060 -0.01294 23 1PY 0.02599 0.07376 0.01607 -0.00105 -0.39485 24 1PZ 0.00102 0.00051 0.00260 0.35646 -0.00112 25 7 H 1S 0.29603 0.06036 -0.10467 -0.00018 0.16438 26 8 H 1S -0.29603 0.06036 0.10467 0.00018 0.16438 27 9 H 1S -0.19271 0.18435 -0.13434 0.00024 -0.12225 28 10 H 1S 0.19271 0.18435 0.13434 -0.00024 -0.12225 29 11 C 1S -0.02313 -0.02342 -0.03965 0.00057 -0.02881 30 1PX -0.14704 0.33692 -0.17543 0.00334 0.13740 31 1PY -0.02951 0.12028 0.45637 -0.00410 -0.29349 32 1PZ 0.00099 -0.00120 0.00284 0.26509 -0.00004 33 12 H 1S -0.02596 0.08294 0.30746 -0.00280 -0.23307 34 13 H 1S -0.09668 0.18693 -0.24679 0.00292 0.18450 35 14 C 1S 0.02313 -0.02342 0.03965 -0.00057 -0.02881 36 1PX 0.14704 0.33692 0.17543 -0.00334 0.13740 37 1PY -0.02951 -0.12028 0.45637 -0.00410 0.29349 38 1PZ 0.00099 0.00120 0.00284 0.26509 0.00004 39 15 H 1S 0.02596 0.08294 -0.30746 0.00280 -0.23307 40 16 H 1S 0.09668 0.18693 0.24679 -0.00292 0.18450 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S 0.02342 0.02986 0.00025 0.00018 0.00007 2 1PX 0.34208 0.11533 0.00072 0.00105 -0.00026 3 1PY -0.04999 -0.29126 -0.00075 -0.00277 0.00078 4 1PZ -0.00196 -0.00293 0.22556 0.43019 -0.36637 5 2 C 1S 0.06393 -0.02316 0.00002 -0.00017 0.00013 6 1PX -0.29204 -0.12196 -0.00148 0.00042 0.00048 7 1PY 0.01289 0.37176 -0.00011 0.00200 -0.00018 8 1PZ -0.00021 -0.00154 -0.36022 0.34969 0.23239 9 3 C 1S -0.06393 -0.02316 -0.00002 -0.00017 0.00013 10 1PX 0.29204 -0.12196 0.00148 0.00042 0.00048 11 1PY 0.01289 -0.37176 -0.00011 -0.00200 0.00018 12 1PZ -0.00021 0.00154 -0.36022 -0.34969 -0.23239 13 4 C 1S -0.02342 0.02986 -0.00025 0.00018 0.00007 14 1PX -0.34208 0.11533 -0.00072 0.00105 -0.00026 15 1PY -0.04999 0.29126 -0.00075 0.00277 -0.00078 16 1PZ -0.00196 0.00293 0.22556 -0.43019 0.36637 17 5 C 1S -0.02577 -0.01980 0.00011 0.00004 0.00002 18 1PX 0.29237 -0.06094 -0.00003 0.00010 -0.00014 19 1PY -0.00807 -0.28095 -0.00137 -0.00049 -0.00104 20 1PZ -0.00149 0.00025 0.44475 -0.26139 0.32264 21 6 C 1S 0.02577 -0.01980 -0.00011 0.00004 0.00002 22 1PX -0.29237 -0.06094 0.00003 0.00010 -0.00014 23 1PY -0.00807 0.28095 -0.00137 0.00049 0.00104 24 1PZ -0.00149 -0.00025 0.44475 0.26139 -0.32264 25 7 H 1S -0.02508 -0.24152 0.00008 -0.00133 -0.00019 26 8 H 1S 0.02508 -0.24152 -0.00008 -0.00133 -0.00019 27 9 H 1S -0.23253 0.14931 -0.00015 0.00066 -0.00004 28 10 H 1S 0.23253 0.14931 0.00015 0.00066 -0.00004 29 11 C 1S -0.03691 0.02482 -0.00022 0.00013 -0.00023 30 1PX 0.30503 0.02256 -0.00109 0.00101 0.00174 31 1PY -0.06929 -0.20296 0.00039 -0.00041 0.00041 32 1PZ -0.00197 -0.00150 -0.34865 0.35259 0.45571 33 12 H 1S -0.07535 -0.16740 0.00029 -0.00047 0.00012 34 13 H 1S 0.21117 0.11551 -0.00014 0.00026 0.00002 35 14 C 1S 0.03691 0.02482 0.00022 0.00013 -0.00023 36 1PX -0.30503 0.02256 0.00109 0.00101 0.00174 37 1PY -0.06929 0.20296 0.00039 0.00041 -0.00041 38 1PZ -0.00197 0.00150 -0.34865 -0.35259 -0.45571 39 15 H 1S 0.07535 -0.16740 -0.00029 -0.00047 0.00012 40 16 H 1S -0.21117 0.11551 0.00014 0.00026 0.00002 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 1 1 C 1S 0.00019 0.00027 0.00023 0.00024 -0.06726 2 1PX -0.00015 0.00079 0.00046 0.00054 -0.08139 3 1PY 0.00090 -0.00142 -0.00086 0.00087 0.18337 4 1PZ -0.36676 0.42617 0.24832 -0.34502 0.00107 5 2 C 1S -0.00015 0.00004 -0.00005 0.00010 -0.11684 6 1PX -0.00071 -0.00089 0.00120 0.00202 -0.11671 7 1PY 0.00009 -0.00056 0.00023 0.00008 0.49728 8 1PZ -0.24650 -0.37393 0.35491 0.44468 -0.00021 9 3 C 1S 0.00015 -0.00004 -0.00005 0.00010 0.11684 10 1PX 0.00071 0.00089 0.00120 0.00202 0.11671 11 1PY 0.00009 -0.00056 -0.00023 -0.00008 0.49728 12 1PZ -0.24650 -0.37393 -0.35491 -0.44468 -0.00021 13 4 C 1S -0.00019 -0.00027 0.00023 0.00024 0.06726 14 1PX 0.00015 -0.00079 0.00046 0.00054 0.08139 15 1PY 0.00090 -0.00142 0.00086 -0.00087 0.18337 16 1PZ -0.36676 0.42617 -0.24832 0.34502 0.00107 17 5 C 1S 0.00006 0.00007 0.00013 0.00026 0.08021 18 1PX -0.00018 0.00034 -0.00022 0.00067 -0.02048 19 1PY -0.00104 0.00056 -0.00143 0.00076 0.29188 20 1PZ 0.33205 -0.25468 0.46477 -0.33401 0.00063 21 6 C 1S -0.00006 -0.00007 0.00013 0.00026 -0.08021 22 1PX 0.00018 -0.00034 -0.00022 0.00067 0.02048 23 1PY -0.00104 0.00056 0.00143 -0.00076 0.29188 24 1PZ 0.33205 -0.25468 -0.46477 0.33401 0.00063 25 7 H 1S 0.00006 0.00020 -0.00031 -0.00034 -0.19881 26 8 H 1S -0.00006 -0.00020 -0.00031 -0.00034 0.19881 27 9 H 1S 0.00001 -0.00020 -0.00008 0.00023 0.07614 28 10 H 1S -0.00001 0.00020 -0.00008 0.00023 -0.07614 29 11 C 1S -0.00015 0.00000 -0.00006 -0.00051 -0.01468 30 1PX 0.00175 0.00118 -0.00089 -0.00025 0.01446 31 1PY 0.00022 0.00013 -0.00002 0.00025 0.10419 32 1PZ 0.44098 0.33718 -0.31041 -0.26768 0.00015 33 12 H 1S -0.00004 0.00015 0.00004 0.00012 -0.15361 34 13 H 1S 0.00004 -0.00018 -0.00005 -0.00006 0.09178 35 14 C 1S 0.00015 0.00000 -0.00006 -0.00051 0.01468 36 1PX -0.00175 -0.00118 -0.00089 -0.00025 -0.01446 37 1PY 0.00022 0.00013 0.00002 -0.00025 0.10419 38 1PZ 0.44098 0.33718 0.31041 0.26768 0.00015 39 15 H 1S 0.00004 -0.00015 0.00004 0.00012 0.15361 40 16 H 1S -0.00004 0.00018 -0.00005 -0.00006 -0.09178 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 1 1 C 1S 0.17193 -0.11849 0.15499 -0.27684 0.20990 2 1PX 0.39284 -0.16419 0.36034 0.15760 -0.21169 3 1PY -0.15109 0.12358 -0.02857 0.28533 -0.10622 4 1PZ -0.00031 0.00038 -0.00057 0.00097 -0.00019 5 2 C 1S -0.15666 0.38187 -0.19688 0.19124 -0.22528 6 1PX 0.40170 -0.17096 0.25986 0.01507 -0.23259 7 1PY -0.11703 -0.27454 -0.14156 0.12323 -0.07169 8 1PZ -0.00222 0.00034 -0.00042 -0.00061 0.00068 9 3 C 1S -0.15666 -0.38187 0.19688 0.19124 0.22528 10 1PX 0.40170 0.17096 -0.25986 0.01507 0.23259 11 1PY 0.11703 -0.27454 -0.14156 -0.12323 -0.07169 12 1PZ 0.00222 0.00034 -0.00042 0.00061 0.00068 13 4 C 1S 0.17193 0.11849 -0.15499 -0.27684 -0.20990 14 1PX 0.39284 0.16419 -0.36034 0.15760 0.21169 15 1PY 0.15109 0.12358 -0.02857 -0.28533 -0.10622 16 1PZ 0.00031 0.00038 -0.00057 -0.00097 -0.00019 17 5 C 1S -0.00991 0.18148 0.15369 0.17693 0.34074 18 1PX 0.12789 0.03523 -0.12017 0.35714 0.15426 19 1PY -0.01622 0.36604 0.37413 -0.11152 -0.03258 20 1PZ 0.00043 0.00112 0.00106 0.00021 0.00001 21 6 C 1S -0.00991 -0.18148 -0.15369 0.17693 -0.34074 22 1PX 0.12789 -0.03523 0.12017 0.35714 -0.15426 23 1PY 0.01622 0.36604 0.37413 0.11152 -0.03258 24 1PZ -0.00043 0.00112 0.00106 -0.00021 0.00001 25 7 H 1S 0.00560 -0.03586 -0.13242 -0.06889 -0.06645 26 8 H 1S 0.00560 0.03586 0.13242 -0.06889 0.06645 27 9 H 1S 0.16745 0.07648 -0.07826 0.12999 -0.15806 28 10 H 1S 0.16745 -0.07648 0.07826 0.12999 0.15806 29 11 C 1S -0.05396 -0.06419 0.03831 -0.12452 0.16853 30 1PX 0.15191 0.03533 0.01821 0.07722 -0.26127 31 1PY 0.01331 -0.01908 -0.05302 0.17327 -0.14088 32 1PZ 0.00000 0.00002 -0.00020 -0.00010 0.00094 33 12 H 1S 0.05629 0.11025 0.04015 -0.09036 0.00850 34 13 H 1S -0.13985 0.01124 -0.10520 0.11194 0.05391 35 14 C 1S -0.05396 0.06419 -0.03831 -0.12452 -0.16853 36 1PX 0.15191 -0.03533 -0.01821 0.07722 0.26127 37 1PY -0.01331 -0.01908 -0.05302 -0.17327 -0.14088 38 1PZ 0.00000 0.00002 -0.00020 0.00010 0.00094 39 15 H 1S 0.05629 -0.11025 -0.04015 -0.09036 -0.00850 40 16 H 1S -0.13985 -0.01124 0.10520 0.11194 -0.05391 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 1 1 C 1S -0.18047 -0.12859 -0.09895 0.24161 -0.24898 2 1PX 0.04120 0.18370 -0.09763 0.03302 0.07290 3 1PY -0.10584 0.07670 -0.31519 0.10424 -0.15765 4 1PZ -0.00055 0.00001 -0.00070 0.00023 -0.00052 5 2 C 1S -0.19101 -0.19742 0.12510 -0.12203 -0.00953 6 1PX -0.19715 -0.23360 0.15779 0.05910 -0.04709 7 1PY -0.12610 -0.12597 0.10031 -0.13762 -0.04838 8 1PZ 0.00114 0.00050 -0.00042 -0.00022 0.00010 9 3 C 1S -0.19101 0.19742 0.12510 -0.12203 0.00953 10 1PX -0.19715 0.23360 0.15779 0.05910 0.04709 11 1PY 0.12610 -0.12597 -0.10031 0.13762 -0.04838 12 1PZ -0.00114 0.00050 0.00042 0.00022 0.00010 13 4 C 1S -0.18047 0.12859 -0.09895 0.24161 0.24898 14 1PX 0.04120 -0.18370 -0.09763 0.03302 -0.07290 15 1PY 0.10584 0.07670 0.31519 -0.10424 -0.15765 16 1PZ 0.00056 0.00001 0.00070 -0.00023 -0.00052 17 5 C 1S -0.12849 -0.30602 -0.08774 -0.07219 0.08818 18 1PX 0.24493 0.04469 -0.07046 -0.02759 -0.25971 19 1PY 0.06881 0.11275 0.03340 0.06902 0.10069 20 1PZ 0.00038 0.00037 0.00008 0.00015 0.00014 21 6 C 1S -0.12849 0.30602 -0.08774 -0.07219 -0.08818 22 1PX 0.24493 -0.04469 -0.07046 -0.02759 0.25971 23 1PY -0.06881 0.11275 -0.03340 -0.06902 0.10069 24 1PZ -0.00038 0.00037 -0.00008 -0.00015 0.00014 25 7 H 1S 0.24060 0.02313 0.35735 -0.26335 0.31069 26 8 H 1S 0.24060 -0.02313 0.35735 -0.26335 -0.31069 27 9 H 1S 0.33586 0.30949 0.01567 0.05894 -0.21655 28 10 H 1S 0.33586 -0.30949 0.01567 0.05894 0.21655 29 11 C 1S 0.10842 0.09440 -0.08031 -0.02384 0.01531 30 1PX -0.26004 -0.27729 0.04065 -0.30885 -0.18288 31 1PY -0.15050 -0.15907 0.31129 0.23105 0.19496 32 1PZ 0.00068 0.00108 -0.00027 0.00095 0.00058 33 12 H 1S 0.05271 0.06952 -0.24818 -0.19811 -0.21129 34 13 H 1S 0.08091 0.11752 0.14966 0.34669 0.24098 35 14 C 1S 0.10842 -0.09440 -0.08031 -0.02384 -0.01531 36 1PX -0.26004 0.27729 0.04065 -0.30885 0.18288 37 1PY 0.15050 -0.15907 -0.31129 -0.23105 0.19496 38 1PZ -0.00068 0.00108 0.00027 -0.00095 0.00058 39 15 H 1S 0.05271 -0.06952 -0.24818 -0.19811 0.21129 40 16 H 1S 0.08091 -0.11752 0.14966 0.34669 -0.24098 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 1 1 C 1S 0.11380 0.02153 -0.19936 -0.08225 0.10520 2 1PX -0.19608 -0.05009 -0.02003 0.17393 -0.01005 3 1PY 0.09222 -0.33534 -0.13872 0.00875 -0.08480 4 1PZ 0.00040 -0.00088 -0.00029 -0.00029 -0.00016 5 2 C 1S 0.09609 -0.03257 -0.08516 -0.14635 0.00818 6 1PX -0.03172 0.10863 -0.09602 -0.10368 0.20770 7 1PY 0.05694 0.05356 0.23318 -0.14376 0.06724 8 1PZ 0.00019 -0.00015 0.00020 0.00050 -0.00046 9 3 C 1S 0.09609 0.03257 0.08516 -0.14635 -0.00818 10 1PX -0.03172 -0.10863 0.09602 -0.10368 -0.20770 11 1PY -0.05694 0.05356 0.23318 0.14376 0.06724 12 1PZ -0.00019 -0.00015 0.00020 -0.00050 -0.00046 13 4 C 1S 0.11380 -0.02153 0.19936 -0.08225 -0.10520 14 1PX -0.19608 0.05009 0.02003 0.17393 0.01005 15 1PY -0.09222 -0.33534 -0.13872 -0.00875 -0.08480 16 1PZ -0.00040 -0.00088 -0.00029 0.00029 -0.00016 17 5 C 1S -0.24831 0.05359 0.06214 0.18692 0.04203 18 1PX 0.08766 0.35072 -0.11601 -0.01892 0.11729 19 1PY 0.19803 0.18095 0.07327 -0.14412 0.00904 20 1PZ 0.00063 0.00073 0.00013 -0.00049 0.00008 21 6 C 1S -0.24831 -0.05359 -0.06214 0.18692 -0.04203 22 1PX 0.08766 -0.35072 0.11601 -0.01892 -0.11729 23 1PY -0.19803 0.18095 0.07327 0.14412 0.00904 24 1PZ -0.00063 0.00073 0.00013 0.00049 0.00008 25 7 H 1S -0.14645 0.27270 0.23713 0.05976 -0.01442 26 8 H 1S -0.14645 -0.27270 -0.23713 0.05976 0.01442 27 9 H 1S 0.30493 0.29383 -0.09545 -0.18662 0.05402 28 10 H 1S 0.30493 -0.29383 0.09545 -0.18662 -0.05402 29 11 C 1S 0.20606 0.06921 -0.08292 0.38037 -0.39848 30 1PX 0.20718 0.08771 0.11244 -0.02678 -0.15498 31 1PY 0.08697 0.09535 -0.33598 0.10356 0.00296 32 1PZ -0.00072 -0.00041 -0.00027 0.00002 0.00053 33 12 H 1S -0.21360 -0.13899 0.34774 -0.35650 0.25175 34 13 H 1S -0.25505 -0.09290 -0.16855 -0.17998 0.41108 35 14 C 1S 0.20606 -0.06921 0.08292 0.38037 0.39848 36 1PX 0.20718 -0.08771 -0.11244 -0.02678 0.15498 37 1PY -0.08697 0.09535 -0.33598 -0.10356 0.00296 38 1PZ 0.00072 -0.00041 -0.00027 -0.00002 0.00053 39 15 H 1S -0.21360 0.13899 -0.34774 -0.35650 -0.25175 40 16 H 1S -0.25505 0.09290 0.16855 -0.17998 -0.41108 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11381 2 1PX 0.01215 0.97901 3 1PY 0.06503 0.00220 1.07028 4 1PZ 0.00020 0.00004 0.00015 1.00633 5 2 C 1S 0.26918 0.41993 -0.23522 -0.00112 1.08953 6 1PX -0.41743 -0.51057 0.31879 0.00194 -0.00951 7 1PY 0.20854 0.29636 -0.07018 -0.00073 -0.01441 8 1PZ 0.00109 0.00184 -0.00118 0.26849 0.00010 9 3 C 1S -0.01199 -0.02068 0.01968 0.00007 0.27527 10 1PX 0.00120 0.00340 0.01293 -0.00001 0.00047 11 1PY -0.01686 -0.03265 0.02669 0.00014 0.47295 12 1PZ 0.00003 0.00010 -0.00016 0.00732 -0.00007 13 4 C 1S -0.02041 -0.00213 0.01384 0.00001 -0.01199 14 1PX -0.00213 -0.01974 0.00218 0.00043 -0.02068 15 1PY -0.01384 -0.00218 0.00724 0.00075 -0.01968 16 1PZ -0.00001 -0.00043 0.00075 -0.27086 -0.00007 17 5 C 1S 0.00172 0.00227 0.01306 0.00006 -0.02467 18 1PX -0.00729 0.01024 -0.00893 -0.00010 -0.01011 19 1PY -0.00449 0.02141 0.02059 0.00003 -0.01605 20 1PZ -0.00003 0.00006 0.00014 -0.00067 0.00011 21 6 C 1S 0.31784 -0.42658 -0.27085 -0.00038 -0.00152 22 1PX 0.44428 -0.41865 -0.32671 0.00022 -0.01880 23 1PY 0.24922 -0.32256 -0.07134 -0.00255 -0.00026 24 1PZ 0.00042 0.00022 -0.00262 0.92194 -0.00001 25 7 H 1S 0.56811 0.01233 0.79882 0.00218 -0.01574 26 8 H 1S 0.00771 0.00054 -0.00266 0.00001 0.03968 27 9 H 1S 0.03880 -0.04499 -0.02875 0.00012 0.00571 28 10 H 1S -0.01853 0.01190 0.01302 0.00000 0.05088 29 11 C 1S -0.02007 -0.01393 -0.00720 0.00000 0.32923 30 1PX 0.02802 0.02557 -0.02083 0.00007 -0.43421 31 1PY -0.01321 0.00636 -0.00586 -0.00009 -0.28309 32 1PZ -0.00019 -0.00020 -0.00005 0.00553 0.00159 33 12 H 1S -0.01999 -0.01903 0.01209 -0.00001 -0.00819 34 13 H 1S 0.05532 0.06800 -0.02915 -0.00010 -0.00697 35 14 C 1S 0.02015 0.02814 -0.01803 -0.00008 -0.01294 36 1PX -0.02325 -0.03230 0.01896 -0.00019 0.00523 37 1PY 0.01832 0.02449 -0.01284 -0.00010 -0.02809 38 1PZ -0.00040 -0.00049 0.00016 0.06662 0.00006 39 15 H 1S -0.00756 -0.01142 0.00837 0.00008 0.05377 40 16 H 1S 0.00429 0.00569 -0.00437 -0.00008 -0.01745 6 7 8 9 10 6 1PX 0.94794 7 1PY 0.00323 0.94900 8 1PZ -0.00003 -0.00005 0.95141 9 3 C 1S 0.00047 -0.47295 0.00007 1.08953 10 1PX 0.08964 -0.00523 -0.00021 -0.00951 0.94794 11 1PY 0.00523 -0.66024 0.00029 0.01441 -0.00323 12 1PZ 0.00021 0.00029 0.24625 -0.00010 0.00003 13 4 C 1S 0.00120 0.01686 -0.00003 0.26918 -0.41743 14 1PX 0.00340 0.03265 -0.00010 0.41993 -0.51057 15 1PY -0.01293 0.02669 -0.00016 0.23522 -0.31879 16 1PZ 0.00001 0.00014 0.00732 0.00112 -0.00194 17 5 C 1S 0.01877 0.00472 -0.00008 -0.00152 0.00363 18 1PX 0.00090 0.00949 0.00000 -0.01880 0.01950 19 1PY 0.02435 -0.01533 0.00014 0.00026 -0.00935 20 1PZ -0.00004 -0.00030 -0.05961 0.00001 -0.00009 21 6 C 1S 0.00363 -0.00188 -0.00003 -0.02467 0.01877 22 1PX 0.01950 -0.01989 -0.00017 -0.01011 0.00090 23 1PY 0.00935 0.00597 -0.00005 0.01605 -0.02435 24 1PZ 0.00009 0.00010 0.00608 -0.00011 0.00004 25 7 H 1S 0.02549 -0.00231 0.00007 0.03968 0.00231 26 8 H 1S 0.00231 -0.06039 0.00011 -0.01574 0.02549 27 9 H 1S -0.00663 0.00080 -0.00001 0.05088 -0.06794 28 10 H 1S -0.06794 0.03232 0.00021 0.00571 -0.00663 29 11 C 1S 0.42320 0.26533 -0.00132 -0.01294 -0.00326 30 1PX -0.39103 -0.32935 0.00431 0.00523 -0.00023 31 1PY -0.33642 -0.08098 0.00132 0.02809 -0.01121 32 1PZ 0.00421 0.00146 0.92796 -0.00006 -0.00016 33 12 H 1S -0.01755 0.00765 0.00003 0.05377 0.00264 34 13 H 1S -0.00116 -0.01819 -0.00002 -0.01745 -0.00049 35 14 C 1S -0.00326 0.01637 -0.00003 0.32923 0.42320 36 1PX -0.00023 -0.01767 -0.00019 -0.43421 -0.39103 37 1PY 0.01121 0.03209 0.00007 0.28309 0.33642 38 1PZ 0.00016 -0.00012 0.01117 -0.00159 -0.00421 39 15 H 1S 0.00264 -0.07599 0.00003 -0.00819 -0.01755 40 16 H 1S -0.00049 0.02375 -0.00003 -0.00697 -0.00116 11 12 13 14 15 11 1PY 0.94900 12 1PZ -0.00005 0.95141 13 4 C 1S -0.20854 -0.00109 1.11381 14 1PX -0.29636 -0.00184 0.01215 0.97901 15 1PY -0.07018 -0.00118 -0.06503 -0.00220 1.07028 16 1PZ -0.00073 0.26849 -0.00020 -0.00004 0.00015 17 5 C 1S 0.00188 0.00003 0.31784 -0.42658 0.27085 18 1PX 0.01989 0.00017 0.44428 -0.41865 0.32671 19 1PY 0.00597 -0.00005 -0.24922 0.32256 -0.07134 20 1PZ 0.00010 0.00608 -0.00042 -0.00022 -0.00262 21 6 C 1S -0.00472 0.00008 0.00172 0.00227 -0.01306 22 1PX -0.00949 0.00000 -0.00729 0.01024 0.00893 23 1PY -0.01533 0.00014 0.00449 -0.02141 0.02059 24 1PZ -0.00030 -0.05961 0.00003 -0.00006 0.00014 25 7 H 1S 0.06039 -0.00011 0.00771 0.00054 0.00266 26 8 H 1S 0.00231 -0.00007 0.56811 0.01233 -0.79882 27 9 H 1S -0.03232 -0.00021 -0.01853 0.01190 -0.01302 28 10 H 1S -0.00080 0.00001 0.03880 -0.04499 0.02875 29 11 C 1S -0.01637 0.00003 0.02015 0.02814 0.01803 30 1PX 0.01767 0.00019 -0.02325 -0.03230 -0.01896 31 1PY 0.03209 0.00007 -0.01832 -0.02449 -0.01284 32 1PZ -0.00012 0.01117 0.00040 0.00049 0.00016 33 12 H 1S 0.07599 -0.00003 -0.00756 -0.01142 -0.00837 34 13 H 1S -0.02375 0.00003 0.00429 0.00569 0.00437 35 14 C 1S -0.26533 0.00132 -0.02007 -0.01393 0.00720 36 1PX 0.32935 -0.00431 0.02802 0.02557 0.02083 37 1PY -0.08098 0.00132 0.01321 -0.00636 -0.00586 38 1PZ 0.00146 0.92796 0.00019 0.00020 -0.00005 39 15 H 1S -0.00765 -0.00003 -0.01999 -0.01903 -0.01209 40 16 H 1S 0.01819 0.00002 0.05532 0.06800 0.02915 16 17 18 19 20 16 1PZ 1.00633 17 5 C 1S 0.00038 1.10713 18 1PX -0.00022 -0.06421 1.04554 19 1PY -0.00255 -0.02561 0.03475 0.99087 20 1PZ 0.92194 -0.00013 0.00012 0.00003 0.99460 21 6 C 1S -0.00006 0.26320 0.01093 0.47536 0.00136 22 1PX 0.00010 0.01093 0.08380 0.00213 0.00006 23 1PY 0.00003 -0.47536 -0.00213 -0.67591 -0.00283 24 1PZ -0.00067 -0.00136 -0.00006 -0.00283 0.30492 25 7 H 1S -0.00001 0.04871 0.00317 0.07551 0.00029 26 8 H 1S -0.00218 -0.01685 -0.01581 0.00331 0.00005 27 9 H 1S 0.00000 0.57133 -0.70864 -0.36723 -0.00160 28 10 H 1S -0.00012 -0.01914 -0.00189 -0.02386 -0.00002 29 11 C 1S 0.00008 0.00394 0.00162 0.00006 -0.00005 30 1PX 0.00019 -0.00618 -0.00149 -0.00294 -0.00008 31 1PY -0.00010 -0.00521 -0.00186 -0.00257 0.00004 32 1PZ 0.06662 0.00004 0.00001 0.00004 -0.01138 33 12 H 1S -0.00008 -0.00149 -0.00150 0.00132 0.00006 34 13 H 1S 0.00008 -0.00208 -0.00035 -0.00314 -0.00005 35 14 C 1S 0.00000 0.02297 0.02893 -0.01558 -0.00022 36 1PX -0.00007 -0.02521 -0.02907 0.01908 0.00106 37 1PY -0.00009 0.00932 0.01445 -0.00759 -0.00013 38 1PZ 0.00553 -0.00028 -0.00020 0.00088 -0.23084 39 15 H 1S 0.00001 0.00485 0.00625 -0.00095 -0.00005 40 16 H 1S 0.00010 -0.00722 -0.01104 0.00431 0.00010 21 22 23 24 25 21 6 C 1S 1.10713 22 1PX -0.06421 1.04554 23 1PY 0.02561 -0.03475 0.99087 24 1PZ 0.00013 -0.00012 0.00003 0.99460 25 7 H 1S -0.01685 -0.01581 -0.00331 -0.00005 0.84926 26 8 H 1S 0.04871 0.00317 -0.07551 -0.00029 0.01178 27 9 H 1S -0.01914 -0.00189 0.02386 0.00002 -0.01328 28 10 H 1S 0.57133 -0.70864 0.36723 0.00160 -0.01496 29 11 C 1S 0.02297 0.02893 0.01558 0.00022 -0.01068 30 1PX -0.02521 -0.02907 -0.01908 -0.00106 0.00544 31 1PY -0.00932 -0.01445 -0.00759 -0.00013 0.00939 32 1PZ 0.00028 0.00020 0.00088 -0.23084 -0.00032 33 12 H 1S 0.00485 0.00625 0.00095 0.00005 0.01944 34 13 H 1S -0.00722 -0.01104 -0.00431 -0.00010 0.00439 35 14 C 1S 0.00394 0.00162 -0.00006 0.00005 -0.00729 36 1PX -0.00618 -0.00149 0.00294 0.00008 0.00702 37 1PY 0.00521 0.00186 -0.00257 0.00004 -0.00751 38 1PZ -0.00004 -0.00001 0.00004 -0.01138 0.00013 39 15 H 1S -0.00149 -0.00150 -0.00132 -0.00006 0.00982 40 16 H 1S -0.00208 -0.00035 0.00314 0.00005 -0.00339 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S -0.01496 0.85387 28 10 H 1S -0.01328 -0.01095 0.85387 29 11 C 1S -0.00729 0.00533 -0.00683 1.12373 30 1PX 0.00702 -0.00575 0.01077 0.05138 1.07582 31 1PY 0.00751 -0.00317 0.00358 0.03329 -0.05267 32 1PZ -0.00013 0.00006 -0.00011 -0.00014 -0.00015 33 12 H 1S 0.00982 -0.00060 -0.00425 0.55665 -0.02340 34 13 H 1S -0.00339 0.00070 0.01168 0.55483 0.72879 35 14 C 1S -0.01068 -0.00683 0.00533 -0.02106 -0.01377 36 1PX 0.00544 0.01077 -0.00575 -0.01377 -0.02518 37 1PY -0.00939 -0.00358 0.00317 -0.01395 -0.00835 38 1PZ 0.00032 0.00011 -0.00006 0.00026 -0.00133 39 15 H 1S 0.01944 -0.00425 -0.00060 0.00747 0.00637 40 16 H 1S 0.00439 0.01168 0.00070 0.00085 0.00182 31 32 33 34 35 31 1PY 1.11880 32 1PZ 0.00016 1.04766 33 12 H 1S 0.80879 -0.00017 0.84360 34 13 H 1S -0.35167 -0.00231 0.00498 0.84179 35 14 C 1S 0.01395 -0.00026 0.00747 0.00085 1.12373 36 1PX 0.00835 0.00133 0.00637 0.00182 0.05138 37 1PY 0.00450 -0.00028 0.00332 0.01323 -0.03329 38 1PZ -0.00028 -0.28030 -0.00007 -0.00014 0.00014 39 15 H 1S -0.00332 0.00007 0.00572 -0.00135 0.55665 40 16 H 1S -0.01323 0.00014 -0.00135 0.04352 0.55483 36 37 38 39 40 36 1PX 1.07582 37 1PY 0.05267 1.11880 38 1PZ 0.00015 0.00016 1.04766 39 15 H 1S -0.02340 -0.80879 0.00017 0.84360 40 16 H 1S 0.72879 0.35167 0.00231 0.00498 0.84179 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11381 2 1PX 0.00000 0.97901 3 1PY 0.00000 0.00000 1.07028 4 1PZ 0.00000 0.00000 0.00000 1.00633 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08953 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94794 7 1PY 0.00000 0.94900 8 1PZ 0.00000 0.00000 0.95141 9 3 C 1S 0.00000 0.00000 0.00000 1.08953 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94794 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94900 12 1PZ 0.00000 0.95141 13 4 C 1S 0.00000 0.00000 1.11381 14 1PX 0.00000 0.00000 0.00000 0.97901 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07028 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00633 17 5 C 1S 0.00000 1.10713 18 1PX 0.00000 0.00000 1.04554 19 1PY 0.00000 0.00000 0.00000 0.99087 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99460 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10713 22 1PX 0.00000 1.04554 23 1PY 0.00000 0.00000 0.99087 24 1PZ 0.00000 0.00000 0.00000 0.99460 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84926 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S 0.00000 0.85387 28 10 H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12373 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07582 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11880 32 1PZ 0.00000 1.04766 33 12 H 1S 0.00000 0.00000 0.84360 34 13 H 1S 0.00000 0.00000 0.00000 0.84179 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12373 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07582 37 1PY 0.00000 1.11880 38 1PZ 0.00000 0.00000 1.04766 39 15 H 1S 0.00000 0.00000 0.00000 0.84360 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84179 Gross orbital populations: 1 1 1 C 1S 1.11381 2 1PX 0.97901 3 1PY 1.07028 4 1PZ 1.00633 5 2 C 1S 1.08953 6 1PX 0.94794 7 1PY 0.94900 8 1PZ 0.95141 9 3 C 1S 1.08953 10 1PX 0.94794 11 1PY 0.94900 12 1PZ 0.95141 13 4 C 1S 1.11381 14 1PX 0.97901 15 1PY 1.07028 16 1PZ 1.00633 17 5 C 1S 1.10713 18 1PX 1.04554 19 1PY 0.99087 20 1PZ 0.99460 21 6 C 1S 1.10713 22 1PX 1.04554 23 1PY 0.99087 24 1PZ 0.99460 25 7 H 1S 0.84926 26 8 H 1S 0.84926 27 9 H 1S 0.85387 28 10 H 1S 0.85387 29 11 C 1S 1.12373 30 1PX 1.07582 31 1PY 1.11880 32 1PZ 1.04766 33 12 H 1S 0.84360 34 13 H 1S 0.84179 35 14 C 1S 1.12373 36 1PX 1.07582 37 1PY 1.11880 38 1PZ 1.04766 39 15 H 1S 0.84360 40 16 H 1S 0.84179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169427 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169427 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138146 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366011 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841794 0.000000 0.000000 0.000000 14 C 0.000000 4.366011 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841794 Mulliken charges: 1 1 C -0.169427 2 C 0.062112 3 C 0.062112 4 C -0.169427 5 C -0.138146 6 C -0.138146 7 H 0.150736 8 H 0.150736 9 H 0.146128 10 H 0.146128 11 C -0.366011 12 H 0.156403 13 H 0.158206 14 C -0.366011 15 H 0.156403 16 H 0.158206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018691 2 C 0.062112 3 C 0.062112 4 C -0.018691 5 C 0.007981 6 C 0.007981 11 C -0.051402 14 C -0.051402 APT charges: 1 1 C -0.193723 2 C 0.072243 3 C 0.072243 4 C -0.193723 5 C -0.153134 6 C -0.153134 7 H 0.172882 8 H 0.172882 9 H 0.178363 10 H 0.178363 11 C -0.463329 12 H 0.221133 13 H 0.165543 14 C -0.463329 15 H 0.221133 16 H 0.165543 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020841 2 C 0.072243 3 C 0.072243 4 C -0.020841 5 C 0.025229 6 C 0.025229 11 C -0.076654 14 C -0.076654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866670799748D+02 E-N=-3.231311820233D+02 KE=-2.480823331987D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086326 -1.081328 2 O -1.009419 -1.000129 3 O -0.986896 -0.982689 4 O -0.899553 -0.888583 5 O -0.832935 -0.832211 6 O -0.764126 -0.752323 7 O -0.716567 -0.712474 8 O -0.625623 -0.604289 9 O -0.602199 -0.556587 10 O -0.589331 -0.589827 11 O -0.524621 -0.505931 12 O -0.520457 -0.476454 13 O -0.503338 -0.506244 14 O -0.489485 -0.472687 15 O -0.483807 -0.468014 16 O -0.445084 -0.422618 17 O -0.423342 -0.419223 18 O -0.396354 -0.399900 19 O -0.394915 -0.395010 20 O -0.315703 -0.337596 21 V -0.025021 -0.291015 22 V 0.042000 -0.252205 23 V 0.042292 -0.247879 24 V 0.098301 -0.215645 25 V 0.143746 -0.196677 26 V 0.146436 -0.192307 27 V 0.157606 -0.207697 28 V 0.171051 -0.177257 29 V 0.192485 -0.180379 30 V 0.200485 -0.188858 31 V 0.201359 -0.206631 32 V 0.214878 -0.188857 33 V 0.217908 -0.200720 34 V 0.220572 -0.217470 35 V 0.222265 -0.214186 36 V 0.225200 -0.215839 37 V 0.227154 -0.182117 38 V 0.230283 -0.198173 39 V 0.231217 -0.221337 40 V 0.242844 -0.220054 Total kinetic energy from orbitals=-2.480823331987D+01 Exact polarizability: 107.318 0.000 101.899 0.000 -0.079 13.024 Approx polarizability: 84.768 0.000 65.480 0.000 -0.025 8.423 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.7074 -0.1743 -0.0083 0.5566 2.0580 2.3270 Low frequencies --- 5.8532 194.4222 337.1274 Diagonal vibrational polarizability: 2.6943132 2.6604456 10.8007556 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 -- 5.8378 194.4222 337.1274 Red. masses -- 3.1294 3.1732 2.5155 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8179 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 5 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 9 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 14 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2948 410.9366 419.8431 Red. masses -- 2.0942 2.2754 2.9206 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3211 2.1041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 5 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.01 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.01 9 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 0.13 0.01 0.00 -0.47 0.47 -0.05 0.01 13 1 0.00 0.00 -0.30 0.00 -0.01 0.13 0.06 -0.32 0.00 14 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 15 1 0.00 0.00 -0.13 -0.01 0.00 -0.47 -0.47 -0.05 0.01 16 1 0.00 0.00 0.30 0.00 -0.01 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5316 553.9522 576.4560 Red. masses -- 4.7285 6.8538 1.0732 Frc consts -- 0.6247 1.2392 0.2101 IR Inten -- 0.4061 0.8629 12.3114 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 3 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 4 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 5 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 7 1 0.08 -0.11 -0.01 0.04 0.33 0.00 0.00 0.00 0.25 8 1 -0.08 -0.11 -0.01 0.04 -0.33 0.00 0.00 0.00 0.25 9 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 10 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 11 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 12 1 -0.13 0.18 -0.01 -0.16 -0.02 0.01 0.00 0.00 -0.43 13 1 0.20 0.40 0.00 -0.17 -0.03 -0.01 0.00 0.00 0.48 14 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 15 1 0.13 0.18 -0.01 -0.16 0.02 -0.01 0.00 0.00 -0.43 16 1 -0.20 0.40 0.00 -0.17 0.03 0.01 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 594.9870 707.7352 805.4801 Red. masses -- 1.1189 2.6660 1.2632 Frc consts -- 0.2334 0.7868 0.4829 IR Inten -- 0.0002 0.0002 73.0198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 2 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 3 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 5 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 6 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 8 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 10 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6053 836.6594 895.7801 Red. masses -- 5.9940 3.4511 1.5249 Frc consts -- 2.3608 1.4233 0.7209 IR Inten -- 1.9389 0.7518 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.23 0.00 -0.12 0.16 0.00 0.00 0.00 0.10 2 6 0.13 -0.01 0.00 0.05 0.16 0.00 0.00 0.00 -0.08 3 6 -0.13 -0.01 0.00 0.05 -0.16 0.00 0.00 0.00 0.08 4 6 0.07 -0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 -0.10 5 6 0.31 0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.08 6 6 -0.31 0.17 0.00 -0.06 0.02 0.00 0.00 0.00 0.08 7 1 0.09 -0.21 0.01 -0.26 0.15 0.00 0.00 0.00 -0.56 8 1 -0.09 -0.21 0.01 -0.26 -0.15 0.00 0.00 0.00 0.56 9 1 0.34 0.05 0.02 -0.14 0.11 0.00 0.00 0.00 0.39 10 1 -0.34 0.05 0.02 -0.14 -0.11 0.00 0.00 0.00 -0.39 11 6 0.15 0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 12 1 0.02 0.06 0.00 0.49 0.13 0.00 0.00 0.00 0.06 13 1 0.22 0.23 -0.01 0.03 -0.11 0.00 0.00 0.00 0.10 14 6 -0.15 0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 15 1 -0.02 0.06 0.00 0.49 -0.13 0.00 0.00 0.00 -0.06 16 1 -0.22 0.23 -0.01 0.03 0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4844 954.1782 958.9132 Red. masses -- 1.5681 1.5648 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9329 2.6767 0.0358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 2 6 0.03 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 3 6 0.03 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 4 6 -0.05 -0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 5 6 -0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 6 6 -0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 1 -0.05 0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 8 1 -0.05 -0.07 0.00 0.11 0.08 0.00 0.00 0.00 0.54 9 1 -0.08 0.05 0.00 0.08 -0.17 0.00 0.00 0.00 -0.42 10 1 -0.08 -0.05 0.00 -0.08 -0.17 0.00 0.00 0.00 -0.42 11 6 0.09 -0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 1 -0.43 -0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 13 1 0.27 0.45 0.00 0.25 0.42 0.00 0.00 0.00 -0.10 14 6 0.09 0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 15 1 -0.43 0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 16 1 0.27 -0.45 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7632 1029.2071 1036.7954 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0011 187.9466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 8 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1295 1163.6130 1194.5519 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3480 16.1381 3.3858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 2 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 5 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 8 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 10 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 11 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 13 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 14 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 15 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 16 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0654 1314.9742 1330.1125 Red. masses -- 1.3564 1.2502 1.1721 Frc consts -- 1.2850 1.2737 1.2217 IR Inten -- 0.0113 7.3993 33.1746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 2 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 3 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 4 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 5 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 6 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 7 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 8 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 9 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 10 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 11 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 12 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 13 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 14 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 15 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 16 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 28 29 30 A A A Frequencies -- 1354.6423 1378.1260 1414.9100 Red. masses -- 1.5153 1.7720 6.0123 Frc consts -- 1.6383 1.9828 7.0917 IR Inten -- 2.0695 4.0721 23.3425 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 2 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 3 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 4 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 5 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 6 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 7 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 8 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 9 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 10 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 11 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 12 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 13 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 14 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 15 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 16 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.7536 1748.5832 1748.6615 Red. masses -- 10.1086 9.7327 9.4670 Frc consts -- 17.5327 17.5331 17.0559 IR Inten -- 0.3037 1.3474 0.8832 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.18 0.00 0.07 0.07 0.00 0.22 0.11 0.00 2 6 -0.14 -0.08 0.00 0.36 0.31 0.00 0.32 0.18 0.00 3 6 -0.14 0.08 0.00 0.36 -0.31 0.00 -0.32 0.18 0.00 4 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 5 6 -0.31 0.30 0.00 -0.11 0.11 0.00 0.25 -0.14 0.00 6 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 7 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.04 0.11 0.00 8 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 9 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 11 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 12 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 13 1 0.03 -0.01 0.00 -0.18 0.09 0.00 -0.16 0.09 0.00 14 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 15 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 16 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.16 0.09 0.00 34 35 36 A A A Frequencies -- 1766.0129 2726.9601 2727.0333 Red. masses -- 9.7946 1.0956 1.0941 Frc consts -- 17.9981 4.8004 4.7941 IR Inten -- 0.0365 42.9178 37.5700 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 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 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 8 1 0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 9 1 0.03 0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 10 1 -0.03 0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 11 6 0.19 0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 12 1 -0.02 0.12 0.00 0.04 0.46 0.00 -0.04 -0.47 0.00 13 1 0.10 -0.04 0.00 -0.49 0.18 0.00 0.49 -0.18 0.00 14 6 -0.19 0.12 0.00 0.04 0.05 0.00 0.04 0.05 0.00 15 1 0.02 0.12 0.00 0.04 -0.46 0.00 0.04 -0.47 0.00 16 1 -0.10 -0.04 0.00 -0.49 -0.18 0.00 -0.49 -0.18 0.00 37 38 39 A A A Frequencies -- 2744.9800 2748.5939 2755.6122 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5806 39.1101 98.2520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 6 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 7 1 0.01 0.54 0.00 0.01 0.60 0.00 0.01 0.44 0.00 8 1 -0.01 0.54 0.00 0.01 -0.60 0.00 -0.01 0.44 0.00 9 1 -0.40 -0.20 0.00 0.32 0.16 0.00 0.49 0.25 0.00 10 1 0.40 -0.20 0.00 0.32 -0.16 0.00 -0.49 0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 13 1 -0.06 0.02 0.00 -0.06 0.02 0.00 -0.05 0.02 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 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 -- 2764.4314 2781.9099 2788.6730 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4473 238.8670 115.2804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 8 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 9 1 0.54 0.27 0.00 0.03 0.02 0.00 0.06 0.03 0.00 10 1 0.54 -0.27 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 11 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 12 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.53 0.00 13 1 0.07 -0.03 0.00 0.43 -0.19 0.00 -0.42 0.18 0.00 14 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 15 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.53 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 0.00 -0.42 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82660 766.088981326.90841 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00002 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21800 2.35579 1.36011 Zero-point vibrational energy 325780.9 (Joules/Mol) 77.86351 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.40 279.73 485.05 555.79 591.25 (Kelvin) 604.06 681.31 797.01 829.39 856.05 1018.27 1158.90 1176.35 1203.76 1288.83 1368.97 1372.85 1379.66 1415.41 1480.80 1491.72 1581.40 1674.18 1718.69 1824.46 1891.95 1913.73 1949.03 1982.81 2035.74 2468.58 2515.82 2515.93 2540.90 3923.48 3923.59 3949.41 3954.61 3964.71 3977.40 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090762 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178053 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.132 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.544 19.460 Vibration 1 0.593 1.987 9.080 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.178832D-41 -41.747555 -96.127298 Total V=0 0.212191D+16 15.326728 35.291095 Vib (Bot) 0.158572D-54 -54.799773 -126.181141 Vib (Bot) 1 0.354956D+02 1.550175 3.569409 Vib (Bot) 2 0.102774D+01 0.011883 0.027361 Vib (Bot) 3 0.551783D+00 -0.258232 -0.594601 Vib (Bot) 4 0.465980D+00 -0.331632 -0.763612 Vib (Bot) 5 0.430232D+00 -0.366297 -0.843430 Vib (Bot) 6 0.418276D+00 -0.378537 -0.871613 Vib (Bot) 7 0.355143D+00 -0.449596 -1.035234 Vib (Bot) 8 0.282220D+00 -0.549412 -1.265067 Vib (Bot) 9 0.265281D+00 -0.576294 -1.326967 Vib (Bot) 10 0.252256D+00 -0.598158 -1.377310 Vib (V=0) 0.188152D+03 2.274510 5.237253 Vib (V=0) 1 0.359991D+02 1.556292 3.583495 Vib (V=0) 2 0.164291D+01 0.215614 0.496470 Vib (V=0) 3 0.124462D+01 0.095038 0.218833 Vib (V=0) 4 0.118347D+01 0.073159 0.168455 Vib (V=0) 5 0.115962D+01 0.064316 0.148093 Vib (V=0) 6 0.115189D+01 0.061409 0.141400 Vib (V=0) 7 0.111329D+01 0.046609 0.107321 Vib (V=0) 8 0.107415D+01 0.031065 0.071530 Vib (V=0) 9 0.106602D+01 0.027764 0.063928 Vib (V=0) 10 0.106003D+01 0.025318 0.058297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431821 12.507230 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001043 0.000000935 0.000000265 2 6 0.000005354 0.000001105 -0.000001817 3 6 0.000005349 -0.000001102 0.000001813 4 6 -0.000001041 -0.000000938 -0.000000263 5 6 -0.000002915 -0.000002830 -0.000000026 6 6 -0.000002914 0.000002831 0.000000023 7 1 -0.000000333 0.000000894 0.000000130 8 1 -0.000000334 -0.000000894 -0.000000126 9 1 0.000000605 0.000000334 0.000000410 10 1 0.000000604 -0.000000333 -0.000000410 11 6 -0.000001019 0.000000149 -0.000001544 12 1 -0.000000377 -0.000001044 0.000001052 13 1 -0.000000272 -0.000001396 0.000000584 14 6 -0.000001017 -0.000000150 0.000001539 15 1 -0.000000376 0.000001044 -0.000001049 16 1 -0.000000272 0.000001396 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005354 RMS 0.000001599 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003746 RMS 0.000001220 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16555 Eigenvalues --- 0.18515 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27962 0.28032 0.28087 0.37883 Eigenvalues --- 0.38724 0.39902 0.42610 0.66343 0.71790 Eigenvalues --- 0.75017 0.76602 Angle between quadratic step and forces= 88.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00325160 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78436 0.00000 0.00000 -0.00001 -0.00001 2.78435 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81089 0.00000 0.00000 0.00000 0.00000 2.81089 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78436 0.00000 0.00000 -0.00001 -0.00001 2.78435 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75558 0.00000 0.00000 -0.00001 -0.00001 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03995 0.00000 0.00000 0.00001 0.00001 2.03996 R14 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03995 0.00000 0.00000 0.00001 0.00001 2.03996 R16 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A2 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A3 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A4 2.04476 0.00000 0.00000 0.00001 0.00000 2.04476 A5 2.09613 0.00000 0.00000 -0.00002 -0.00001 2.09612 A6 2.14230 0.00000 0.00000 0.00001 0.00001 2.14231 A7 2.04476 0.00000 0.00000 0.00001 0.00000 2.04476 A8 2.14230 0.00000 0.00000 0.00001 0.00001 2.14231 A9 2.09613 0.00000 0.00000 -0.00002 -0.00001 2.09612 A10 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A11 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A12 2.12049 0.00000 0.00000 0.00000 0.00000 2.12050 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.15343 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15865 0.00000 0.00000 0.00002 0.00002 2.15867 A21 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 A22 2.15343 0.00000 0.00000 0.00000 0.00000 2.15342 A23 2.15865 0.00000 0.00000 0.00002 0.00002 2.15867 A24 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 D1 -0.00386 0.00000 0.00000 0.00314 0.00314 -0.00071 D2 3.13727 0.00000 0.00000 0.00352 0.00352 3.14079 D3 3.13808 0.00000 0.00000 0.00286 0.00286 3.14094 D4 -0.00398 0.00000 0.00000 0.00324 0.00324 -0.00073 D5 0.00027 0.00000 0.00000 -0.00022 -0.00022 0.00005 D6 -3.14128 0.00000 0.00000 -0.00025 -0.00025 -3.14153 D7 3.14150 0.00000 0.00000 0.00007 0.00007 3.14158 D8 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D9 0.00545 0.00000 0.00000 -0.00444 -0.00444 0.00101 D10 -3.13567 0.00000 0.00000 -0.00483 -0.00483 -3.14050 D11 -3.13567 0.00000 0.00000 -0.00483 -0.00483 -3.14050 D12 0.00640 0.00000 0.00000 -0.00522 -0.00522 0.00118 D13 0.00049 0.00000 0.00000 -0.00040 -0.00040 0.00009 D14 -3.14092 0.00000 0.00000 -0.00055 -0.00055 -3.14147 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00018 0.00000 0.00000 -0.00015 -0.00015 0.00003 D17 -0.00386 0.00000 0.00000 0.00314 0.00314 -0.00071 D18 3.13808 0.00000 0.00000 0.00286 0.00286 3.14094 D19 3.13727 0.00000 0.00000 0.00352 0.00352 3.14079 D20 -0.00398 0.00000 0.00000 0.00324 0.00324 -0.00073 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 0.00018 0.00000 0.00000 -0.00015 -0.00015 0.00003 D23 0.00049 0.00000 0.00000 -0.00040 -0.00040 0.00009 D24 -3.14092 0.00000 0.00000 -0.00055 -0.00055 -3.14147 D25 0.00027 0.00000 0.00000 -0.00022 -0.00022 0.00005 D26 -3.14128 0.00000 0.00000 -0.00025 -0.00025 -3.14153 D27 3.14150 0.00000 0.00000 0.00007 0.00007 3.14158 D28 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D29 0.00165 0.00000 0.00000 -0.00135 -0.00135 0.00030 D30 -3.13998 0.00000 0.00000 -0.00132 -0.00132 -3.14130 D31 -3.13998 0.00000 0.00000 -0.00132 -0.00132 -3.14130 D32 0.00158 0.00000 0.00000 -0.00129 -0.00129 0.00029 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.011329 0.001800 NO RMS Displacement 0.003252 0.001200 NO Predicted change in Energy=-1.722983D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3468 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3468 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4582 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1656 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.339 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4954 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.156 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0995 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.7445 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.156 -DE/DX = 0.0 ! ! A8 A(2,3,14) 122.7445 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.0995 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1656 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.339 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4954 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.678 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0068 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3152 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0068 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3152 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.3822 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.6815 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9363 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.3822 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.6815 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9363 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.221 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.7524 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7986 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) -0.2279 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0156 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9824 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9949 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3123 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.6604 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -179.6604 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) 0.3669 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 0.0283 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -179.9616 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) -179.9998 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) 0.0103 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.2211 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 179.7986 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 179.7524 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) -0.2279 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) -179.9998 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) 0.0103 -DE/DX = 0.0 ! ! D23 D(4,3,14,15) 0.0283 -DE/DX = 0.0 ! ! D24 D(4,3,14,16) -179.9616 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0156 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -179.9823 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 179.995 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.003 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0946 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.9073 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.9073 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.0907 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C8H8|VRT114|28-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.4793404445,-0.0347586035,0.1846343103|C,-1.79 03476493,0.6367949367,0.1493498435|C,-1.7903717384,2.1225985117,0.0791 94912|C,-0.479386332,2.7941943555,0.0439057017|C,0.678895094,2.1079068 931,0.0775518778|C,0.6789187182,0.6515662432,0.1509843604|H,-0.4948726 187,-1.1233026374,0.2394265573|H,-0.4949538204,3.8827378699,-0.0108868 254|H,1.6461796316,2.6068316664,0.051626928|H,1.6462194445,0.152672681 2,0.1769059923|C,-2.9204112201,-0.0893239084,0.180014099|H,-2.93240834 11,-1.1675542326,0.2308895877|H,-3.9102419982,0.3419340493,0.156317768 |C,-2.9204588547,2.8486808895,0.0485347767|H,-2.9324909641,3.926910822 4,-0.0023407321|H,-3.9102756266,2.4173909831,0.0722347129||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=8.735e-010|RMSF=1.599e-006|Z eroPoint=0.1240834|Thermal=0.131217|Dipole=0.0971204,0.0000016,-0.0000 002|DipoleDeriv=-0.0451372,-0.0413182,0.0024791,-0.0034208,-0.3352768, 0.0065666,0.0008807,0.0073024,-0.2007564,0.1121631,-0.0489848,0.002067 1,-0.2646179,-0.0000732,0.005215,0.0128294,0.0046793,0.1046378,0.11215 29,0.0489884,-0.0020673,0.2646215,-0.0000631,0.0052141,-0.0128296,0.00 46786,0.1046379,-0.0451386,0.0413276,-0.0024799,0.0034302,-0.3352754,0 .0065665,-0.0008815,0.0073023,-0.2007564,-0.3281561,0.0693686,-0.00306 29,0.061895,0.0117829,-0.0074813,-0.00324,-0.00773,-0.1430302,-0.32815 19,-0.0693796,0.0030638,-0.0619059,0.0117786,-0.007481,0.0032409,-0.00 77297,-0.1430302,0.0666083,-0.0190992,0.0007622,-0.0020759,0.2932775,- 0.0067395,-0.0001454,-0.0069197,0.1587609,0.0666076,0.0190919,-0.00076 16,0.0020685,0.2932782,-0.0067396,0.0001459,-0.0069198,0.1587609,0.281 3693,0.0260949,-0.0014759,0.1259513,0.0957455,0.0030505,-0.0063959,0.0 030336,0.1579756,0.2813742,-0.0260889,0.0014754,-0.1259453,0.0957406,0 .0030509,0.0063954,0.0030339,0.1579756,-0.4857868,-0.1497152,0.0067975 ,-0.0062429,-0.4453231,-0.0007485,-0.0000259,-0.0008979,-0.4588782,0.1 272375,0.0054121,-0.000544,0.107482,0.3480274,-0.0070371,-0.0053879,-0 .0075395,0.1881331,0.2716272,0.1159004,-0.004968,-0.0512661,0.0318397, 0.0071745,0.0030072,0.0080696,0.1931607,-0.4857919,0.1497139,-0.006797 4,0.0062416,-0.4453181,-0.0007488,0.000026,-0.0008984,-0.4588781,0.127 2411,-0.0054192,0.0005444,-0.1074892,0.3480238,-0.0070367,0.0053883,-0 .0075393,0.1881331,0.2716293,-0.1158926,0.0049675,0.0512738,0.0318376, 0.0071745,-0.0030077,0.00807,0.1931607|Polar=107.3184915,0.0000832,101 .7057209,-0.0000978,-4.136948,13.2170716|HyperPolar=45.2689335,0.00020 1,16.3613838,0.000793,-0.0000431,-0.4826612,-0.0000432,4.5755341,0.000 0755,-0.0000238|PG=C01 [X(C8H8)]|NImag=0||0.77779608,0.14381708,0.5903 5749,-0.00658803,-0.02270542,0.13723056,-0.19467350,0.09087486,-0.0046 8701,0.80431144,0.09126322,-0.10847823,0.00216832,0.14272352,0.6606127 8,-0.00464395,0.00215459,-0.06852970,-0.00498541,-0.02383138,0.1478403 4,-0.00134440,0.02719332,-0.00131120,-0.06053489,-0.01302310,0.0005949 6,0.80432068,0.01688530,-0.02878265,0.00169199,0.01302868,-0.23280664, 0.00777576,-0.14271897,0.66060356,-0.00087308,0.00173939,0.00639277,-0 .00059524,0.00777579,-0.06942054,0.00498380,-0.02383070,0.14784031,-0. 01124404,-0.00277077,0.00013100,-0.00134297,-0.01688441,0.00087305,-0. 19466759,-0.09126599,0.00464434,0.77780540,0.00277060,-0.00617954,0.00 032808,-0.02719243,-0.02878407,0.00173952,-0.09087764,-0.10848410,0.00 215507,-0.14381111,0.59034819,-0.00013097,0.00032809,0.00043129,0.0013 1118,0.00169209,0.00639276,0.00468740,0.00216880,-0.06852973,0.0065865 9,-0.02270483,0.13723053,0.00402223,-0.02954050,0.00147919,-0.00737069 ,-0.00175466,0.00007468,-0.06316404,0.00608586,-0.00021169,-0.42552864 ,0.22424501,-0.01101555,0.74737415,-0.04604040,-0.04788244,0.00268782, 0.00561820,0.00108582,-0.00019710,0.01148440,0.00974262,-0.00023770,0. 19047535,-0.19203651,0.00658952,-0.13748197,0.62831504,0.00230164,0.00 269990,0.00599871,-0.00027724,-0.00024643,-0.00374479,-0.00049599,-0.0 0018649,0.00604562,-0.00932071,0.00656702,-0.05823483,0.00648057,-0.02 471640,0.13687779,-0.42551519,-0.22425253,0.01101653,-0.06316347,-0.00 608821,0.00021194,-0.00737056,0.00175439,-0.00007466,0.00401978,0.0295 4218,-0.00147928,-0.06521852,0.02179567,-0.00109496,0.74736523,-0.1904 8287,-0.19204990,0.00659049,-0.01148675,0.00974206,-0.00023765,-0.0056 1847,0.00108570,-0.00019708,0.04604209,-0.04788000,0.00268762,-0.02178 910,-0.26760239,0.01014844,0.13748574,0.62832392,0.00932170,0.00656805 ,-0.05823489,0.00049623,-0.00018646,0.00604562,0.00027727,-0.00024643, -0.00374479,-0.00230173,0.00269973,0.00599872,0.00109463,0.01014840,-0 .06740525,-0.00648180,-0.02471704,0.13687783,-0.03345992,-0.00174278,0 .00009032,-0.00776453,0.02763611,-0.00140819,-0.00254031,0.00075806,-0 .00004411,-0.00005154,0.00002313,-0.00000095,-0.00218524,-0.00125480,0 .00005426,-0.00718124,-0.02998444,0.00149699,0.05628416,-0.00240103,-0 .21807566,0.00888081,0.01464256,-0.02311525,0.00153477,0.00139895,0.00 029054,0.00005060,-0.00010503,0.00051311,-0.00002840,-0.00147827,-0.00 065721,0.00045661,-0.01589639,-0.02933698,0.00179150,0.00415090,0.2708 4794,0.00010443,0.00887688,-0.04214254,-0.00073127,0.00154865,0.006963 00,-0.00006946,0.00005043,0.00124783,-0.00000366,-0.00002607,-0.000035 95,0.00006889,0.00044726,0.00839781,0.00079757,0.00179300,0.00644517,- 0.00016745,-0.01251201,0.02304485,-0.00005154,-0.00002314,0.00000095,- 0.00254024,-0.00075815,0.00004412,-0.00776316,-0.02763561,0.00140820,- 0.03346005,0.00174877,-0.00009064,-0.00718273,0.02998516,-0.00149700,- 0.00218533,0.00125476,-0.00005424,0.00000199,-0.00005579,0.00000168,0. 05628443,0.00010501,0.00051312,-0.00002840,-0.00139904,0.00029047,0.00 005061,-0.01464206,-0.02311661,0.00153487,0.00240701,-0.21807552,0.008 88086,0.01589711,-0.02933550,0.00179140,0.00147822,-0.00065712,0.00045 661,0.00005579,-0.00024546,-0.00003516,-0.00415787,0.27084766,0.000003 66,-0.00002607,-0.00003595,0.00006948,0.00005044,0.00124783,0.00073128 ,0.00154878,0.00696300,-0.00010475,0.00887692,-0.04214254,-0.00079758, 0.00179288,0.00644518,-0.00006887,0.00044725,0.00839781,-0.00000168,-0 .00003516,-0.00094730,0.00016774,-0.01251206,0.02304485,0.00013425,0.0 0048560,-0.00002291,0.00014834,0.00014179,-0.00000749,-0.00203472,0.00 079718,-0.00003408,-0.04320100,-0.00353532,0.00021830,-0.18016968,-0.0 7559263,0.00391981,-0.00304203,-0.01141728,0.00058257,0.00006828,-0.00 007257,0.00000356,-0.00031063,0.00076753,-0.00004090,0.22792583,0.0005 5218,-0.00303188,0.00021390,0.00011931,0.00006259,-0.00000902,0.001096 46,-0.00115205,0.00048935,0.01057841,0.00736412,-0.00007596,-0.0755842 8,-0.07290574,0.00161836,-0.02532196,-0.02861411,0.00182002,-0.0004343 4,-0.00025382,-0.00001174,0.00086705,0.00053317,-0.00015559,0.08798989 ,0.09830752,-0.00002526,0.00021656,0.00119744,-0.00000552,-0.00000638, -0.00012393,-0.00004525,0.00048646,0.00856198,-0.00048460,-0.00007262, 0.00599192,0.00391519,0.00162804,-0.04216257,0.00128217,0.00179997,0.0 0699970,0.00002254,-0.00000870,-0.00043789,-0.00004576,-0.00015522,-0. 00252067,-0.00459835,-0.00387215,0.02314239,-0.04320077,0.00353369,-0. 00021813,-0.00203466,-0.00079721,0.00003410,0.00014835,-0.00014179,0.0 0000749,0.00013429,-0.00048549,0.00002291,-0.00304322,0.01141811,-0.00 058260,-0.18017458,0.07558918,-0.00391939,-0.00031058,-0.00076756,0.00 004090,0.00006826,0.00007258,-0.00000356,0.00076467,-0.00033213,0.0000 1718,0.22793154,-0.01058004,0.00736389,-0.00007593,-0.00109649,-0.0011 5211,0.00048935,-0.00011931,0.00006258,-0.00000902,-0.00055208,-0.0030 3191,0.00021390,0.02532280,-0.02861293,0.00181991,0.07558082,-0.072900 86,0.00161797,-0.00086708,0.00053312,-0.00015559,0.00043435,-0.0002538 0,-0.00001174,0.00033217,-0.00066866,0.00003899,-0.08798572,0.09830184 ,0.00048477,-0.00007261,0.00599192,0.00004527,0.00048646,0.00856198,0. 00000552,-0.00000637,-0.00012393,0.00002525,0.00021657,0.00119744,-0.0 0128220,0.00179989,0.00699971,-0.00391477,0.00162765,-0.04216254,0.000 04576,-0.00015521,-0.00252067,-0.00002254,-0.00000870,-0.00043789,-0.0 0001719,0.00003899,0.00008983,0.00459777,-0.00387170,0.02314235,-0.067 36194,-0.00538405,0.00004333,-0.41504581,-0.22576896,0.00949822,0.0008 3291,-0.03019469,0.00137824,-0.00181668,-0.00002799,0.00001194,0.00173 484,-0.00280255,0.00013622,0.00063432,0.00728892,-0.00036112,-0.001992 78,0.00063562,-0.00004092,0.00010078,0.00033762,-0.00001539,0.00004022 ,0.00002972,-0.00000182,-0.00003312,-0.00056915,0.00003496,0.71377974, -0.00493598,0.01053650,-0.00020022,-0.22409497,-0.21247022,0.00657412, -0.02436235,-0.04225289,0.00211758,-0.00139539,-0.00317061,0.00019917, 0.00036454,-0.00245981,0.00012783,0.00441241,0.00221293,-0.00006731,0. 00104972,-0.00050995,0.00000315,-0.00066516,-0.00032380,0.00001091,0.0 0018042,0.00016271,-0.00001446,0.00008654,0.00019768,-0.00002464,0.181 44101,0.54690326,0.00002477,-0.00021315,0.00651353,0.00941204,0.006548 51,-0.05824904,0.00112215,0.00215155,0.00476109,0.00006633,0.00019136, 0.00087048,-0.00001329,0.00011481,0.00008078,-0.00021131,-0.00004626,0 .00082778,-0.00005646,0.00000710,-0.00042518,0.00003033,0.00000823,-0. 00015702,-0.00000823,-0.00001434,-0.00013529,-0.00000448,-0.00002399,- 0.00025260,-0.00665673,-0.01919999,0.12830364,-0.00125121,-0.00107106, 0.00006122,-0.00579467,-0.03088005,0.00141670,-0.00194583,-0.00067778, -0.00000301,-0.00007290,-0.00040228,0.00002137,-0.00001722,-0.00006321 ,0.00000389,0.00012919,-0.00004198,0.00000200,-0.00101010,0.00012018,- 0.00001219,-0.00008779,-0.00007678,0.00000322,-0.00000170,0.00001243,- 0.00000086,-0.00003356,0.00003171,-0.00000331,-0.03399497,0.00144572,- 0.00004545,0.04688973,-0.00112430,0.00000432,-0.00018680,-0.01482972,- 0.02905955,0.00163368,-0.00144782,-0.00106151,0.00044621,0.00004904,-0 .00014728,-0.00002070,0.00001440,-0.00023227,0.00000262,0.00064410,-0. 00017058,0.00000624,-0.00009333,0.00046230,-0.00000127,-0.00005577,-0. 00011893,0.00001882,-0.00006427,-0.00006184,0.00000689,-0.00016707,0.0 0017724,0.00000959,-0.00136377,-0.22590133,0.00873638,0.01096579,0.271 24431,0.00006599,-0.00018572,-0.00382550,0.00066049,0.00157792,0.00645 268,0.00002965,0.00044192,0.00839016,-0.00000037,-0.00002996,-0.000565 06,-0.00000157,0.00000441,-0.00019552,-0.00002959,0.00000044,-0.000051 46,-0.00000139,0.00000192,0.00045982,0.00000118,0.00001890,0.00027323, 0.00000318,0.00000685,0.00007487,0.00000798,0.00001149,0.00038708,0.00 008796,0.00874893,-0.04119257,-0.00043338,-0.01176931,0.02184276,-0.00 200745,-0.00124116,0.00002188,-0.04209970,0.00208377,-0.00025728,-0.00 097909,-0.00123108,0.00007009,0.00004701,0.00030915,-0.00001620,-0.000 02942,-0.00015013,0.00000639,0.00001373,0.00014550,-0.00000665,0.00009 332,-0.00000831,0.00000078,0.00003560,-0.00009753,0.00000502,-0.000046 67,-0.00004875,0.00000255,-0.00020841,0.00006134,0.00000057,-0.1934627 3,0.06984243,-0.00381142,-0.00288334,0.00756259,-0.00039543,0.24155633 ,-0.00114291,-0.00093466,0.00044949,-0.01374573,0.00761976,-0.00009131 ,-0.00102601,-0.00023460,-0.00014961,0.00003218,-0.00004221,0.00000735 ,0.00020616,0.00022317,0.00000377,-0.00054888,0.00031557,-0.00002543,0 .00001699,-0.00008695,0.00000065,0.00003540,0.00007685,-0.00000792,-0. 00003374,-0.00001851,0.00000113,0.00005911,-0.00009840,-0.00003349,0.0 7161460,-0.06529789,0.00136179,0.02047900,-0.01537084,0.00120208,-0.07 585481,0.07494381,0.00001627,0.00044872,0.00861922,0.00050097,-0.00001 884,0.00672026,0.00006210,-0.00015197,-0.00330775,-0.00000404,0.000009 33,0.00008718,-0.00000854,0.00000237,0.00032800,0.00002362,-0.00001834 ,-0.00020626,0.00000082,-0.00000267,-0.00008124,-0.00000105,-0.0000083 2,-0.00008424,0.00000126,0.00000091,0.00000789,-0.00000396,-0.00003709 ,-0.00082040,-0.00390800,0.00134927,-0.04185326,-0.00100605,0.00116099 ,0.00861939,0.00432608,-0.00279461,0.02144609,-0.00181672,0.00002803,- 0.00001194,0.00083114,0.03019609,-0.00137829,-0.41506039,0.22576244,-0 .00949713,-0.06736228,0.00538153,-0.00004305,0.00063470,-0.00728897,0. 00036113,0.00173476,0.00280268,-0.00013623,0.00010077,-0.00033760,0.00 001539,-0.00199272,-0.00063567,0.00004092,-0.00003313,0.00056914,-0.00 003496,0.00004023,-0.00002972,0.00000182,-0.00280230,-0.00362432,0.000 16063,0.00007981,-0.00039988,0.00002190,-0.00069285,-0.00073950,0.0000 2438,0.71379149,0.00139543,-0.00317057,0.00019917,0.02436375,-0.042251 13,0.00211745,0.22408845,-0.21245571,0.00657300,0.00493347,0.01053684, -0.00020024,-0.00441246,0.00221255,-0.00006728,-0.00036441,-0.00245974 ,0.00012782,0.00066518,-0.00032379,0.00001090,-0.00104977,-0.00051000, 0.00000316,-0.00008654,0.00019769,-0.00002464,-0.00018042,0.00016271,- 0.00001446,0.00362442,-0.00603528,0.00032490,0.00025820,0.00034080,-0. 00002056,-0.00051479,-0.00193195,0.00007134,-0.18143570,0.54689155,-0. 00006633,0.00019136,0.00087048,-0.00112221,0.00215140,0.00476110,-0.00 941094,0.00654739,-0.05824897,-0.00002450,-0.00021317,0.00651353,0.000 21131,-0.00004623,0.00082777,0.00001328,0.00011480,0.00008078,-0.00003 033,0.00000823,-0.00015702,0.00005646,0.00000710,-0.00042518,0.0000044 8,-0.00002400,-0.00025260,0.00000823,-0.00001434,-0.00013529,-0.000160 62,0.00032490,0.00137195,-0.00000969,-0.00003446,-0.00040102,0.0000186 6,0.00008761,-0.00006229,0.00665521,-0.01919913,0.12830359,-0.00007291 ,0.00040228,-0.00002137,-0.00194590,0.00067775,0.00000303,-0.00579615, 0.03088081,-0.00141671,-0.00125128,0.00107101,-0.00006123,0.00012921,0 .00004199,-0.00000200,-0.00001722,0.00006321,-0.00000389,-0.00008779,0 .00007678,-0.00000322,-0.00101010,-0.00012023,0.00001220,-0.00003357,- 0.00003171,0.00000331,-0.00000171,-0.00001243,0.00000086,0.00007981,-0 .00025821,0.00000969,0.00001978,-0.00003573,-0.00000101,-0.00002499,0. 00013540,-0.00000452,-0.03399497,-0.00143949,0.00004514,0.04689044,-0. 00004904,-0.00014727,-0.00002070,0.00144780,-0.00106145,0.00044621,0.0 1483047,-0.02905807,0.00163358,0.00112426,0.00000439,-0.00018681,-0.00 064409,-0.00017060,0.00000624,-0.00001439,-0.00023227,0.00000262,0.000 05577,-0.00011892,0.00001882,0.00009328,0.00046229,-0.00000127,0.00016 706,0.00017724,0.00000959,0.00006427,-0.00006184,0.00000689,0.00039987 ,0.00034081,-0.00003446,0.00003574,-0.00032761,-0.00001194,-0.00034567 ,0.00022287,0.00000297,0.00137000,-0.22590133,0.00873639,-0.01097307,0 .27124360,0.00000037,-0.00002996,-0.00056506,-0.00002963,0.00044191,0. 00839016,-0.00066049,0.00157779,0.00645269,-0.00006599,-0.00018572,-0. 00382550,0.00002959,0.00000044,-0.00005146,0.00000157,0.00000441,-0.00 019552,-0.00000118,0.00001890,0.00027323,0.00000139,0.00000192,0.00045 982,-0.00000798,0.00001149,0.00038708,-0.00000318,0.00000685,0.0000748 7,-0.00002190,-0.00002056,-0.00040102,0.00000101,-0.00001194,-0.000579 05,0.00001559,0.00000257,0.00030910,-0.00008827,0.00874894,-0.04119257 ,0.00043367,-0.01176927,0.02184275,0.00004702,-0.00030915,0.00001620,- 0.00097917,0.00123105,-0.00007009,-0.04210007,-0.00208537,0.00025746,- 0.00200752,0.00124113,-0.00002186,0.00001371,-0.00014551,0.00000665,-0 .00002941,0.00015012,-0.00000639,0.00003559,0.00009753,-0.00000502,0.0 0009332,0.00000831,-0.00000078,-0.00020841,-0.00006135,-0.00000057,-0. 00004667,0.00004875,-0.00000255,-0.00069289,0.00051483,-0.00001866,-0. 00002500,0.00034566,-0.00001559,0.00068872,0.00051250,-0.00001935,-0.1 9345814,-0.06984656,0.00381193,-0.00288243,-0.00756218,0.00039543,0.24 155140,-0.00003218,-0.00004222,0.00000735,0.00102599,-0.00023453,-0.00 014961,0.01374412,0.00762014,-0.00009135,0.00114287,-0.00093459,0.0004 4949,0.00054887,0.00031558,-0.00002543,-0.00020617,0.00022316,0.000003 77,-0.00003540,0.00007685,-0.00000792,-0.00001699,-0.00008695,0.000000 65,-0.00005912,-0.00009841,-0.00003349,0.00003374,-0.00001851,0.000001 13,0.00073954,-0.00193191,0.00008761,-0.00013541,0.00022288,0.00000257 ,-0.00051250,0.00061381,-0.00001403,-0.07161873,-0.06530246,0.00136218 ,-0.02047859,-0.01537174,0.00120216,0.07586018,0.07494871,0.00000404,0 .00000934,0.00008718,-0.00006211,-0.00015197,-0.00330775,-0.00050079,- 0.00001885,0.00672026,-0.00001624,0.00044872,0.00861922,-0.00002362,-0 .00001834,-0.00020626,0.00000854,0.00000237,0.00032800,0.00000105,-0.0 0000832,-0.00008424,-0.00000082,-0.00000267,-0.00008124,0.00000396,-0. 00003709,-0.00082040,-0.00000126,0.00000091,0.00000789,-0.00002438,0.0 0007133,-0.00006229,0.00000452,0.00000297,0.00030910,0.00001935,-0.000 01404,0.00027881,0.00390850,0.00134965,-0.04185329,0.00100605,0.001161 05,0.00861938,-0.00432679,-0.00279503,0.02144612||0.00000104,-0.000000 93,-0.00000027,-0.00000535,-0.00000110,0.00000182,-0.00000535,0.000001 10,-0.00000181,0.00000104,0.00000094,0.00000026,0.00000292,0.00000283, 0.00000003,0.00000291,-0.00000283,-0.00000002,0.00000033,-0.00000089,- 0.00000013,0.00000033,0.00000089,0.00000013,-0.00000061,-0.00000033,-0 .00000041,-0.00000060,0.00000033,0.00000041,0.00000102,-0.00000015,0.0 0000154,0.00000038,0.00000104,-0.00000105,0.00000027,0.00000140,-0.000 00058,0.00000102,0.00000015,-0.00000154,0.00000038,-0.00000104,0.00000 105,0.00000027,-0.00000140,0.00000058|||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 13:53:19 2016.