Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11376. 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. 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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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optim isation of diene ex 2 PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultrafin e pop=full ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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; ------------------------------ Optimisation of diene ex 2 PM6 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.98601 -0.91613 0.01199 C -1.59085 -0.91613 0.01199 C -0.89332 0.29162 0.01199 C -1.59097 1.50013 0.01079 C -2.98579 1.50005 0.01031 C -3.6834 0.29185 0.01131 H -3.30229 2.04859 0.87277 H -3.3017 2.04682 -0.85348 H -1.27508 2.04846 0.87361 H -1.27449 2.04709 -0.85267 H 0.17668 0.29151 0.01291 H -4.7534 0.29187 0.01155 H -3.52103 -1.84277 0.01252 H -1.05592 -1.84282 0.01199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.07 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.07 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 120.0008 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 120.0008 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.9957 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.9957 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.0029 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.0029 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 107.1891 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 107.1891 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 107.1891 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 107.1891 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 107.5441 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 107.1866 calculate D2E/DX2 analytically ! ! A18 A(4,5,8) 107.1866 calculate D2E/DX2 analytically ! ! A19 A(6,5,7) 107.1866 calculate D2E/DX2 analytically ! ! A20 A(6,5,8) 107.1866 calculate D2E/DX2 analytically ! ! A21 A(7,5,8) 107.5423 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.0 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -179.9677 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -179.9677 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) 0.0323 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9851 calculate D2E/DX2 analytically ! ! D7 D(13,1,6,5) -179.9851 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,12) 0.0149 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 179.9432 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 179.9432 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -0.0568 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 122.4278 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) -122.3596 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,5) -179.9659 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,9) -57.5722 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,10) 57.6404 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,7) 122.409 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,8) -122.3828 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) -122.3806 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,7) 0.0153 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) 115.2235 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 122.4068 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,7) -115.1973 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,8) 0.0109 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 179.9624 calculate D2E/DX2 analytically ! ! D30 D(7,5,6,1) -122.4335 calculate D2E/DX2 analytically ! ! D31 D(7,5,6,12) 57.5665 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,1) 122.3583 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,12) -57.6417 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986014 -0.916131 0.011993 2 6 0 -1.590854 -0.916131 0.011993 3 6 0 -0.893316 0.291620 0.011993 4 6 0 -1.590970 1.500129 0.010794 5 6 0 -2.985795 1.500051 0.010315 6 6 0 -3.683396 0.291845 0.011311 7 1 0 -3.302291 2.048589 0.872775 8 1 0 -3.301698 2.046823 -0.853483 9 1 0 -1.275083 2.048464 0.873606 10 1 0 -1.274491 2.047093 -0.852671 11 1 0 0.176684 0.291514 0.012912 12 1 0 -4.753396 0.291874 0.011552 13 1 0 -3.521026 -1.842770 0.012516 14 1 0 -1.055924 -1.842818 0.011993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 3.103311 3.529805 3.103392 1.993097 1.070000 8 H 3.102869 3.529183 3.103238 1.993097 1.070000 9 H 3.529657 3.103370 1.993645 1.070000 1.993129 10 H 3.529540 3.102970 1.993645 1.070000 1.993129 11 H 3.385419 2.140700 1.070000 2.141344 3.385534 12 H 2.140774 3.385402 3.860080 3.385383 2.141053 13 H 1.070000 2.141081 3.385334 3.860065 3.385400 14 H 2.141027 1.070000 2.140623 3.385495 3.859946 6 7 8 9 10 6 C 0.000000 7 H 1.993366 0.000000 8 H 1.993366 1.726259 0.000000 9 H 3.103100 2.027207 2.662706 0.000000 10 H 3.103254 2.662544 2.027207 1.726278 0.000000 11 H 3.860080 3.991233 3.991352 2.436246 2.436637 12 H 1.070000 2.435869 2.436300 3.990915 3.991298 13 H 2.140783 3.991311 3.990864 4.574652 4.574550 14 H 3.385321 4.574949 4.574042 3.991551 3.990843 11 12 13 14 11 H 0.000000 12 H 4.930080 0.000000 13 H 4.269453 2.464841 0.000000 14 H 2.464690 4.269451 2.465103 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270167 0.698426 -0.000048 2 6 0 1.271052 -0.696733 0.000253 3 6 0 0.063744 -1.395037 -0.000301 4 6 0 -1.145208 -0.698149 0.000042 5 6 0 -1.146015 0.696675 0.000221 6 6 0 0.061749 1.395042 -0.000221 7 1 0 -1.694249 1.012638 -0.862627 8 1 0 -1.693491 1.012417 0.863631 9 1 0 -1.692838 -1.014569 -0.863022 10 1 0 -1.692475 -1.014790 0.863256 11 1 0 0.064529 -2.465037 -0.000990 12 1 0 0.061042 2.465042 -0.000692 13 1 0 2.196468 1.234026 -0.000146 14 1 0 2.198078 -1.231076 0.000909 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4627027 5.3435013 2.7908222 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.400268278996 1.319834677520 -0.000090092452 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 2.401939951905 -1.316635042886 0.000477898187 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 0.120457958573 -2.636237941705 -0.000569451302 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 -2.164129479877 -1.319311070014 0.000080141179 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 -2.165653880941 1.316525880430 0.000417551547 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 0.116688960143 2.636247972465 -0.000416789921 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 -3.201666777501 1.913608058579 -1.630129074153 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 -3.200233259907 1.913191296790 1.632026581391 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 -3.199000656855 -1.917257693150 -1.630874672207 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 -3.198313583643 -1.917674882510 1.631317756624 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 H11 Shell 11 S 6 bf 29 - 29 0.121942276570 -4.658243940624 -0.001870945869 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 H12 Shell 12 S 6 bf 30 - 30 0.115352809051 4.658254292294 -0.001307291712 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 31 - 31 4.150722659331 2.331971817638 -0.000275079687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 4.153765800154 -2.326395803879 0.001717182178 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.7552131771 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.882513636185E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.69D-02 Max=1.00D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.05D-03 Max=2.41D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.03D-04 Max=3.38D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=6.12D-05 Max=3.43D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.29D-05 Max=7.44D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.90D-06 Max=1.44D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 38 RMS=2.44D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=3.54D-08 Max=2.12D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=5.01D-09 Max=2.27D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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) Virtual (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 -- -1.15026 -0.98647 -0.97263 -0.80236 -0.78301 Alpha occ. eigenvalues -- -0.64870 -0.61759 -0.58378 -0.54960 -0.51124 Alpha occ. eigenvalues -- -0.50026 -0.46557 -0.43092 -0.42343 -0.41045 Alpha occ. eigenvalues -- -0.30248 Alpha virt. eigenvalues -- 0.00894 0.07906 0.15884 0.16047 0.18745 Alpha virt. eigenvalues -- 0.19298 0.19715 0.20311 0.22220 0.22233 Alpha virt. eigenvalues -- 0.22407 0.23547 0.23792 0.24380 0.24770 Alpha virt. eigenvalues -- 0.25456 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15026 -0.98647 -0.97263 -0.80236 -0.78301 1 1 C 1S 0.22256 0.49375 0.20014 0.32709 -0.21314 2 1PX -0.10546 -0.01656 -0.09550 -0.00998 -0.22381 3 1PY -0.03921 -0.10225 0.14502 0.22476 0.22077 4 1PZ 0.00001 0.00002 -0.00002 -0.00006 -0.00009 5 2 C 1S 0.22254 0.49433 -0.19893 -0.32651 -0.21384 6 1PX -0.10548 -0.01694 0.09531 0.01012 -0.22354 7 1PY 0.03908 0.10181 0.14542 0.22532 -0.22059 8 1PZ -0.00004 -0.00005 0.00003 -0.00001 -0.00009 9 3 C 1S 0.31232 0.16627 -0.45697 -0.10043 0.37418 10 1PX -0.06421 0.20862 0.03948 -0.32832 -0.03778 11 1PY 0.11991 0.05064 -0.00456 0.01101 -0.12926 12 1PZ 0.00005 0.00003 -0.00003 -0.00005 -0.00008 13 4 C 1S 0.47483 -0.26239 -0.28860 0.28893 -0.10924 14 1PX 0.06339 0.12441 -0.08749 -0.05052 0.21605 15 1PY 0.09167 -0.07559 0.19908 -0.17929 -0.20738 16 1PZ 0.00000 -0.00002 0.00003 -0.00005 -0.00013 17 5 C 1S 0.47501 -0.26315 0.28764 -0.28859 -0.10996 18 1PX 0.06356 0.12410 0.08765 0.05031 0.21593 19 1PY -0.09147 0.07522 0.19957 -0.17974 0.20721 20 1PZ -0.00003 -0.00001 -0.00002 -0.00004 -0.00011 21 6 C 1S 0.31253 0.16498 0.45737 0.09961 0.37429 22 1PX -0.06416 0.20880 -0.03895 0.32843 -0.03717 23 1PY -0.12002 -0.05031 -0.00466 0.01113 0.12923 24 1PZ 0.00004 0.00000 0.00003 -0.00006 -0.00006 25 7 H 1S 0.18944 -0.13931 0.13601 -0.17225 -0.07664 26 8 H 1S 0.18945 -0.13928 0.13601 -0.17225 -0.07668 27 9 H 1S 0.18937 -0.13894 -0.13650 0.17247 -0.07620 28 10 H 1S 0.18937 -0.13893 -0.13650 0.17244 -0.07625 29 11 H 1S 0.09360 0.05455 -0.21010 -0.05487 0.24977 30 12 H 1S 0.09368 0.05397 0.21026 0.05431 0.24984 31 13 H 1S 0.05668 0.19955 0.08807 0.20983 -0.14744 32 14 H 1S 0.05668 0.19981 -0.08757 -0.20949 -0.14792 6 7 8 9 10 O O O O O Eigenvalues -- -0.64870 -0.61759 -0.58378 -0.54960 -0.51124 1 1 C 1S 0.05350 -0.00001 0.23380 -0.00466 -0.02411 2 1PX 0.29810 0.00006 0.18259 -0.20686 0.28991 3 1PY 0.16904 0.00026 0.12437 0.34451 0.02318 4 1PZ -0.00006 0.11305 -0.00005 -0.00022 -0.00016 5 2 C 1S 0.05345 -0.00002 -0.23379 -0.00464 0.02428 6 1PX 0.29831 0.00006 -0.18271 -0.20641 -0.29062 7 1PY -0.16862 -0.00021 0.12402 -0.34477 0.02353 8 1PZ 0.00006 0.11303 -0.00027 -0.00014 -0.00013 9 3 C 1S 0.04077 0.00003 0.23331 0.00951 0.09538 10 1PX 0.01278 0.00003 -0.04404 0.40463 0.01381 11 1PY -0.34646 -0.00020 -0.24040 -0.01362 0.45510 12 1PZ -0.00020 0.20116 -0.00031 0.00001 0.00033 13 4 C 1S 0.00387 0.00000 -0.18593 -0.00454 0.02230 14 1PX -0.27002 -0.00003 0.17826 -0.20577 0.25545 15 1PY -0.17302 -0.00021 0.07112 0.36302 0.01115 16 1PZ -0.00022 0.53200 -0.00010 0.00007 0.00023 17 5 C 1S 0.00381 -0.00002 0.18594 -0.00451 -0.02249 18 1PX -0.27028 0.00000 -0.17831 -0.20542 -0.25614 19 1PY 0.17269 0.00006 0.07070 -0.36324 0.01159 20 1PZ -0.00019 0.53211 0.00024 -0.00008 -0.00018 21 6 C 1S 0.04075 0.00006 -0.23329 0.00958 -0.09541 22 1PX 0.01231 0.00015 0.04435 0.40463 -0.01430 23 1PY 0.34654 0.00023 -0.24033 0.01440 0.45508 24 1PZ -0.00017 0.20128 0.00018 -0.00018 -0.00035 25 7 H 1S 0.13270 -0.28598 0.16438 -0.00420 0.08941 26 8 H 1S 0.13235 0.28617 0.16455 -0.00434 0.08906 27 9 H 1S 0.13267 -0.28594 -0.16448 -0.00433 -0.08906 28 10 H 1S 0.13240 0.28611 -0.16456 -0.00435 -0.08872 29 11 H 1S 0.24347 0.00007 0.28882 0.01528 -0.28853 30 12 H 1S 0.24351 0.00012 -0.28879 0.01549 0.28852 31 13 H 1S 0.24606 0.00011 0.27112 -0.00811 0.18145 32 14 H 1S 0.24602 0.00013 -0.27105 -0.00812 -0.18207 11 12 13 14 15 O O O O O Eigenvalues -- -0.50026 -0.46557 -0.43092 -0.42343 -0.41045 1 1 C 1S -0.06869 0.00012 0.00879 -0.01085 0.00007 2 1PX 0.30182 -0.00006 -0.02810 -0.32713 0.00067 3 1PY 0.27525 0.00001 0.35821 0.01237 -0.00046 4 1PZ 0.00002 -0.10719 0.00077 0.00111 0.57564 5 2 C 1S -0.06858 -0.00009 0.00870 0.01088 -0.00004 6 1PX 0.30151 0.00001 -0.02922 0.32702 -0.00105 7 1PY -0.27484 0.00002 -0.35828 0.01105 0.00066 8 1PZ 0.00028 0.10717 0.00096 0.00145 0.57576 9 3 C 1S 0.01155 0.00000 -0.01884 0.01841 0.00006 10 1PX -0.14436 -0.00002 0.03597 -0.37600 0.00074 11 1PY 0.03946 -0.00039 0.32144 0.03456 -0.00076 12 1PZ 0.00008 0.26865 0.00081 0.00075 0.35522 13 4 C 1S 0.08242 -0.00007 -0.00755 -0.01888 0.00000 14 1PX 0.33685 -0.00004 -0.02155 0.36914 -0.00077 15 1PY 0.26690 -0.00016 -0.37672 -0.03190 0.00076 16 1PZ -0.00004 0.48756 -0.00051 -0.00035 -0.14627 17 5 C 1S 0.08231 0.00005 -0.00763 0.01887 -0.00003 18 1PX 0.33669 0.00000 -0.02020 -0.36911 0.00062 19 1PY -0.26650 0.00016 0.37684 -0.03051 -0.00056 20 1PZ -0.00016 -0.48742 -0.00020 -0.00027 -0.14628 21 6 C 1S 0.01140 0.00001 -0.01876 -0.01847 0.00002 22 1PX -0.14440 -0.00013 0.03458 0.37603 -0.00073 23 1PY -0.03857 -0.00050 -0.32163 0.03350 0.00061 24 1PZ 0.00002 -0.26872 0.00073 0.00055 0.35502 25 7 H 1S -0.15140 0.29881 0.09936 0.16081 0.10215 26 8 H 1S -0.15136 -0.29888 0.09901 0.16023 -0.10308 27 9 H 1S -0.15150 -0.29890 0.10028 -0.15986 0.10275 28 10 H 1S -0.15150 0.29899 0.09966 -0.16022 -0.10248 29 11 H 1S -0.02229 0.00018 -0.29182 -0.01804 0.00054 30 12 H 1S -0.02154 -0.00031 -0.29197 0.01662 0.00043 31 13 H 1S 0.26185 0.00004 0.13584 -0.24585 0.00031 32 14 H 1S 0.26147 -0.00001 0.13461 0.24656 -0.00084 16 17 18 19 20 O V V V V Eigenvalues -- -0.30248 0.00894 0.07906 0.15884 0.16047 1 1 C 1S -0.00005 0.00004 -0.00003 0.00082 -0.05216 2 1PX -0.00007 0.00001 -0.00002 -0.05592 0.19273 3 1PY 0.00018 -0.00018 -0.00005 0.19246 -0.05303 4 1PZ 0.40183 -0.39421 -0.57085 0.00006 -0.00005 5 2 C 1S 0.00001 0.00001 0.00002 -0.00012 -0.05218 6 1PX 0.00026 0.00022 -0.00034 0.05319 0.19338 7 1PY -0.00010 -0.00004 0.00014 0.19182 0.05566 8 1PZ -0.40163 -0.39409 0.57096 -0.00015 0.00021 9 3 C 1S 0.00001 -0.00001 -0.00001 0.07708 -0.12327 10 1PX 0.00006 -0.00011 -0.00005 -0.05237 0.42713 11 1PY 0.00036 -0.00035 0.00026 0.19162 -0.09135 12 1PZ -0.50902 0.57231 -0.40434 0.00026 -0.00005 13 4 C 1S 0.00007 0.00005 0.00000 0.12383 0.06863 14 1PX 0.00010 0.00006 -0.00010 -0.01860 0.39160 15 1PY -0.00003 0.00006 0.00017 0.57862 -0.08885 16 1PZ 0.18265 -0.03768 0.00816 0.00011 -0.00010 17 5 C 1S -0.00004 0.00003 -0.00004 -0.12468 0.06679 18 1PX -0.00008 0.00000 0.00000 0.01291 0.39127 19 1PY 0.00005 -0.00006 0.00013 0.57742 0.09677 20 1PZ -0.18272 -0.03773 -0.00816 0.00004 -0.00013 21 6 C 1S 0.00002 0.00003 -0.00004 -0.07548 -0.12403 22 1PX 0.00009 0.00009 -0.00001 0.04661 0.42734 23 1PY 0.00017 0.00023 0.00021 0.19056 0.09429 24 1PZ 0.50906 0.57243 0.40418 -0.00021 -0.00004 25 7 H 1S 0.15185 0.08837 0.07264 -0.11266 0.17420 26 8 H 1S -0.15189 -0.08845 -0.07275 -0.11256 0.17410 27 9 H 1S -0.15180 0.08827 -0.07265 0.11043 0.17557 28 10 H 1S 0.15184 -0.08837 0.07271 0.11032 0.17558 29 11 H 1S -0.00006 -0.00005 0.00013 0.18684 0.01058 30 12 H 1S -0.00004 -0.00001 -0.00004 -0.18707 0.00807 31 13 H 1S -0.00005 -0.00008 0.00005 -0.07448 -0.15187 32 14 H 1S 0.00007 -0.00006 0.00013 0.07639 -0.15103 21 22 23 24 25 V V V V V Eigenvalues -- 0.18745 0.19298 0.19715 0.20311 0.22220 1 1 C 1S -0.08122 -0.20198 -0.00017 -0.16333 -0.18335 2 1PX 0.21644 -0.01204 0.00019 0.38420 -0.08228 3 1PY -0.21396 0.50772 -0.00009 -0.11379 -0.09655 4 1PZ 0.00010 -0.00012 0.02091 -0.00003 0.00004 5 2 C 1S 0.08073 0.20195 -0.00008 -0.16331 -0.17765 6 1PX -0.21523 0.01136 0.00006 0.38448 -0.08409 7 1PY -0.21389 0.50774 0.00004 0.11490 0.09630 8 1PZ -0.00012 -0.00012 0.02088 0.00023 -0.00017 9 3 C 1S 0.07687 0.07342 0.00009 0.36903 -0.15426 10 1PX -0.45741 -0.00436 -0.00005 0.15097 0.02015 11 1PY 0.01559 0.17772 0.00026 0.27832 0.35602 12 1PZ -0.00004 0.00015 -0.07607 0.00016 0.00033 13 4 C 1S -0.10743 -0.13924 -0.00007 -0.05826 -0.15012 14 1PX -0.37495 -0.21731 -0.00009 -0.20495 0.03481 15 1PY 0.10281 -0.23586 -0.00003 0.03717 0.04327 16 1PZ -0.00003 0.00007 0.44044 -0.00014 -0.00030 17 5 C 1S 0.10713 0.13916 -0.00003 -0.05839 -0.15157 18 1PX 0.37467 0.21783 0.00018 -0.20576 0.03235 19 1PY 0.10311 -0.23561 -0.00006 -0.03767 -0.04304 20 1PZ -0.00020 -0.00020 0.44069 -0.00010 -0.00002 21 6 C 1S -0.07611 -0.07356 0.00010 0.36926 -0.14887 22 1PX 0.45793 0.00422 0.00014 0.15048 0.02235 23 1PY 0.01566 0.17775 -0.00026 -0.27812 -0.35674 24 1PZ -0.00005 -0.00005 -0.07615 0.00013 0.00016 25 7 H 1S 0.09904 0.08802 0.38720 -0.04973 0.11804 26 8 H 1S 0.09913 0.08816 -0.38717 -0.04943 0.11804 27 9 H 1S -0.09899 -0.08785 0.38695 -0.04945 0.11797 28 10 H 1S -0.09872 -0.08795 -0.38702 -0.04915 0.11841 29 11 H 1S -0.05420 0.13215 0.00014 -0.01942 0.43242 30 12 H 1S 0.05412 -0.13204 0.00014 -0.01961 0.42896 31 13 H 1S -0.02070 -0.09513 0.00002 -0.15453 0.24987 32 14 H 1S 0.02044 0.09515 0.00003 -0.15466 0.24655 26 27 28 29 30 V V V V V Eigenvalues -- 0.22233 0.22407 0.23547 0.23792 0.24380 1 1 C 1S -0.40039 0.00004 0.18791 0.27156 0.12024 2 1PX 0.11924 0.00000 0.10354 -0.00854 0.43334 3 1PY -0.01591 -0.00024 0.15970 -0.21475 0.08572 4 1PZ 0.00003 -0.03445 -0.00004 0.00007 0.00002 5 2 C 1S 0.40284 -0.00017 0.18802 -0.27169 -0.12071 6 1PX -0.11832 -0.00006 0.10355 0.00882 -0.43372 7 1PY -0.01735 -0.00015 -0.15951 -0.21466 0.08554 8 1PZ -0.00006 0.03445 0.00010 0.00001 -0.00023 9 3 C 1S -0.38287 -0.00014 -0.24107 -0.15304 -0.16968 10 1PX -0.12801 0.00001 0.01222 0.09121 -0.04069 11 1PY -0.03991 0.00023 0.15573 0.32819 -0.07880 12 1PZ -0.00001 -0.07250 0.00006 0.00020 -0.00003 13 4 C 1S 0.10021 0.00000 0.24518 0.13451 -0.09466 14 1PX 0.16126 0.00010 -0.07043 -0.10574 0.16257 15 1PY -0.00129 -0.00011 -0.15261 -0.11403 -0.03237 16 1PZ -0.00008 0.47857 -0.00003 -0.00017 -0.00004 17 5 C 1S -0.09789 -0.00006 0.24519 -0.13449 0.09526 18 1PX -0.16187 -0.00015 -0.07043 0.10579 -0.16266 19 1PY -0.00078 0.00001 0.15263 -0.11389 -0.03221 20 1PZ 0.00007 -0.47833 0.00003 0.00013 0.00005 21 6 C 1S 0.38493 0.00003 -0.24112 0.15301 0.16974 22 1PX 0.12774 0.00007 0.01270 -0.09163 0.04129 23 1PY -0.03460 0.00000 -0.15580 0.32779 -0.07852 24 1PZ -0.00002 0.07250 0.00005 -0.00014 0.00001 25 7 H 1S -0.00136 -0.36357 -0.20445 0.15806 -0.11462 26 8 H 1S -0.00138 0.36373 -0.20442 0.15780 -0.11461 27 9 H 1S -0.00054 0.36385 -0.20454 -0.15813 0.11417 28 10 H 1S -0.00047 -0.36388 -0.20449 -0.15787 0.11417 29 11 H 1S 0.25645 0.00027 0.30365 0.37449 0.04163 30 12 H 1S -0.26254 0.00001 0.30374 -0.37423 -0.04184 31 13 H 1S 0.23491 0.00008 -0.28590 -0.09148 -0.43454 32 14 H 1S -0.23806 0.00008 -0.28579 0.09160 0.43521 31 32 V V Eigenvalues -- 0.24770 0.25456 1 1 C 1S -0.23636 0.03279 2 1PX -0.11202 -0.11984 3 1PY -0.19315 -0.13422 4 1PZ 0.00006 0.00004 5 2 C 1S -0.23626 -0.03296 6 1PX -0.11147 0.11991 7 1PY 0.19305 -0.13393 8 1PZ -0.00008 0.00005 9 3 C 1S 0.00394 0.02105 10 1PX 0.24316 -0.09368 11 1PY -0.06225 0.22420 12 1PZ 0.00001 0.00010 13 4 C 1S 0.30951 -0.46344 14 1PX -0.05760 0.06728 15 1PY -0.18149 -0.08715 16 1PZ -0.00005 -0.00004 17 5 C 1S 0.30907 0.46378 18 1PX -0.05724 -0.06714 19 1PY 0.18158 -0.08703 20 1PZ 0.00004 0.00005 21 6 C 1S 0.00324 -0.02122 22 1PX 0.24294 0.09365 23 1PY 0.06256 0.22439 24 1PZ -0.00006 -0.00009 25 7 H 1S -0.22272 -0.27032 26 8 H 1S -0.22272 -0.27037 27 9 H 1S -0.22322 0.27017 28 10 H 1S -0.22318 0.27019 29 11 H 1S -0.04993 0.14608 30 12 H 1S -0.04948 -0.14600 31 13 H 1S 0.31272 0.11236 32 14 H 1S 0.31209 -0.11213 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09766 2 1PX 0.05772 1.03729 3 1PY 0.03268 0.03568 0.99955 4 1PZ -0.00001 -0.00002 0.00000 1.03420 5 2 C 1S 0.28974 -0.00959 -0.49083 0.00012 1.09764 6 1PX -0.01024 0.10216 -0.00191 -0.00010 0.05775 7 1PY 0.49082 0.00289 -0.64815 0.00026 -0.03259 8 1PZ -0.00005 -0.00004 0.00009 0.34267 0.00002 9 3 C 1S 0.00155 0.00729 0.00513 0.00001 0.28906 10 1PX -0.00048 0.01154 0.01935 -0.00001 0.42365 11 1PY -0.00796 -0.01015 0.01445 -0.00002 0.25187 12 1PZ 0.00001 0.00004 0.00004 -0.01223 0.00019 13 4 C 1S -0.02630 0.01854 0.00682 0.00003 0.00142 14 1PX -0.01970 0.00390 0.01914 -0.00001 -0.00983 15 1PY -0.01482 0.02380 -0.02006 0.00010 -0.00580 16 1PZ 0.00001 0.00000 -0.00002 -0.00584 -0.00001 17 5 C 1S 0.00142 0.00533 0.00541 -0.00002 -0.02629 18 1PX -0.00985 0.02417 -0.01438 -0.00001 -0.01970 19 1PY 0.00580 0.01320 0.00911 -0.00002 0.01480 20 1PZ -0.00001 0.00000 -0.00004 -0.09046 0.00001 21 6 C 1S 0.28900 -0.42843 0.23475 -0.00006 0.00155 22 1PX 0.42399 -0.46316 0.33018 -0.00002 -0.00048 23 1PY -0.25124 0.31944 -0.08201 0.00039 0.00796 24 1PZ 0.00003 -0.00007 0.00031 0.92096 0.00000 25 7 H 1S 0.02710 -0.03299 0.02045 0.11139 0.00538 26 8 H 1S 0.02707 -0.03294 0.02036 -0.11150 0.00538 27 9 H 1S 0.00538 -0.00175 -0.00113 -0.00447 0.02709 28 10 H 1S 0.00538 -0.00176 -0.00113 0.00445 0.02705 29 11 H 1S 0.04226 -0.00036 -0.06429 0.00006 -0.01740 30 12 H 1S -0.01740 0.01852 -0.00875 -0.00001 0.04225 31 13 H 1S 0.57384 0.69197 0.39835 -0.00010 -0.01698 32 14 H 1S -0.01698 0.00299 0.01801 0.00001 0.57380 6 7 8 9 10 6 1PX 1.03742 7 1PY -0.03563 0.99946 8 1PZ -0.00002 0.00002 1.03415 9 3 C 1S -0.42814 -0.23536 -0.00018 1.10043 10 1PX -0.46217 -0.33068 -0.00039 0.00314 0.97592 11 1PY -0.32000 -0.08290 -0.00057 -0.06684 0.00752 12 1PZ -0.00068 -0.00009 0.92098 -0.00002 0.00002 13 4 C 1S 0.00535 -0.00540 -0.00002 0.25253 -0.37144 14 1PX 0.02417 0.01439 0.00004 0.46092 -0.50476 15 1PY -0.01320 0.00911 0.00004 -0.22172 0.30903 16 1PZ 0.00005 0.00000 -0.09038 -0.00012 0.00016 17 5 C 1S 0.01854 -0.00680 0.00004 0.00758 -0.00933 18 1PX 0.00395 -0.01910 0.00000 -0.01072 0.01558 19 1PY -0.02375 -0.02011 -0.00009 -0.00245 -0.00720 20 1PZ -0.00001 0.00001 -0.00586 -0.00001 -0.00002 21 6 C 1S 0.00730 -0.00513 0.00000 -0.03109 0.00708 22 1PX 0.01156 -0.01936 0.00002 0.00704 -0.03570 23 1PY 0.01015 0.01443 0.00000 0.02271 -0.00597 24 1PZ -0.00001 -0.00002 -0.01219 0.00003 0.00010 25 7 H 1S -0.00175 0.00113 -0.00444 0.02812 -0.03476 26 8 H 1S -0.00176 0.00113 0.00444 0.02809 -0.03478 27 9 H 1S -0.03299 -0.02044 0.11132 0.00900 -0.01736 28 10 H 1S -0.03283 -0.02043 -0.11144 0.00900 -0.01736 29 11 H 1S 0.01850 0.00877 -0.00002 0.57625 -0.00450 30 12 H 1S -0.00044 0.06427 0.00001 0.01191 -0.00257 31 13 H 1S 0.00301 -0.01802 -0.00003 0.04170 0.05620 32 14 H 1S 0.69254 -0.39741 0.00036 -0.01800 -0.01474 11 12 13 14 15 11 1PY 1.04999 12 1PZ 0.00000 0.99585 13 4 C 1S 0.23201 0.00003 1.03064 14 1PX 0.34939 0.00004 -0.04419 1.07772 15 1PY -0.07519 -0.00014 -0.02617 0.03408 1.01994 16 1PZ -0.00016 0.18613 0.00002 0.00004 -0.00002 17 5 C 1S -0.00277 0.00000 0.22332 0.05037 0.46032 18 1PX 0.00584 0.00001 0.05093 0.10308 0.05201 19 1PY 0.01225 0.00004 -0.46027 -0.05106 -0.70758 20 1PZ -0.00002 0.03428 -0.00008 -0.00001 -0.00011 21 6 C 1S -0.02270 -0.00003 0.00759 -0.01071 0.00245 22 1PX 0.00589 -0.00007 -0.00934 0.01557 0.00719 23 1PY 0.01475 -0.00012 0.00276 -0.00585 0.01225 24 1PZ 0.00021 -0.32943 0.00001 -0.00002 -0.00004 25 7 H 1S 0.01949 -0.03621 0.00309 -0.00350 0.01415 26 8 H 1S 0.01943 0.03625 0.00310 -0.00350 0.01416 27 9 H 1S 0.00383 -0.04820 0.48567 -0.43559 -0.24914 28 10 H 1S 0.00379 0.04827 0.48569 -0.43525 -0.24931 29 11 H 1S -0.79711 -0.00040 -0.02186 -0.02230 0.01195 30 12 H 1S 0.00668 0.00000 0.03831 0.00789 0.06941 31 13 H 1S 0.03126 0.00011 0.01138 0.00539 0.00589 32 14 H 1S -0.01317 0.00002 0.03718 0.06268 -0.02944 16 17 18 19 20 16 1PZ 1.15099 17 5 C 1S 0.00005 1.03060 18 1PX -0.00001 -0.04423 1.07788 19 1PY -0.00010 0.02608 -0.03401 1.01991 20 1PZ 0.06693 0.00003 0.00003 -0.00001 1.15100 21 6 C 1S 0.00001 0.25262 0.46070 0.22233 -0.00017 22 1PX 0.00000 -0.37117 -0.50377 -0.30954 0.00024 23 1PY 0.00002 -0.23257 -0.34999 -0.07600 0.00018 24 1PZ 0.03423 0.00010 0.00020 0.00018 0.18626 25 7 H 1S 0.01248 0.48563 -0.43609 0.24876 -0.68107 26 8 H 1S -0.01248 0.48564 -0.43547 0.24857 0.68151 27 9 H 1S -0.68126 0.00309 -0.00347 -0.01414 0.01249 28 10 H 1S 0.68137 0.00309 -0.00348 -0.01415 -0.01249 29 11 H 1S 0.00001 0.03829 0.00797 -0.06936 -0.00001 30 12 H 1S 0.00001 -0.02185 -0.02225 -0.01197 0.00002 31 13 H 1S -0.00001 0.03717 0.06261 0.02950 -0.00003 32 14 H 1S -0.00003 0.01138 0.00539 -0.00588 0.00000 21 22 23 24 25 21 6 C 1S 1.10040 22 1PX 0.00309 0.97595 23 1PY 0.06684 -0.00761 1.04999 24 1PZ -0.00003 0.00000 -0.00001 0.99581 25 7 H 1S 0.00901 -0.01739 -0.00386 -0.04826 0.85040 26 8 H 1S 0.00902 -0.01737 -0.00383 0.04831 0.03142 27 9 H 1S 0.02809 -0.03473 -0.01951 -0.03615 -0.03497 28 10 H 1S 0.02811 -0.03473 -0.01949 0.03623 0.04518 29 11 H 1S 0.01191 -0.00256 -0.00668 -0.00001 -0.00531 30 12 H 1S 0.57622 -0.00557 0.79713 -0.00033 -0.00453 31 13 H 1S -0.01801 -0.01478 0.01315 0.00002 -0.00425 32 14 H 1S 0.04170 0.05625 -0.03119 0.00000 0.00716 26 27 28 29 30 26 8 H 1S 0.85038 27 9 H 1S 0.04520 0.85044 28 10 H 1S -0.03498 0.03139 0.85041 29 11 H 1S -0.00530 -0.00451 -0.00449 0.86687 30 12 H 1S -0.00449 -0.00530 -0.00530 0.01042 0.86687 31 13 H 1S -0.00424 0.00717 0.00714 -0.01192 -0.01277 32 14 H 1S 0.00716 -0.00425 -0.00425 -0.01277 -0.01192 31 32 31 13 H 1S 0.86211 32 14 H 1S -0.01313 0.86212 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09766 2 1PX 0.00000 1.03729 3 1PY 0.00000 0.00000 0.99955 4 1PZ 0.00000 0.00000 0.00000 1.03420 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09764 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03742 7 1PY 0.00000 0.99946 8 1PZ 0.00000 0.00000 1.03415 9 3 C 1S 0.00000 0.00000 0.00000 1.10043 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97592 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04999 12 1PZ 0.00000 0.99585 13 4 C 1S 0.00000 0.00000 1.03064 14 1PX 0.00000 0.00000 0.00000 1.07772 15 1PY 0.00000 0.00000 0.00000 0.00000 1.01994 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.15099 17 5 C 1S 0.00000 1.03060 18 1PX 0.00000 0.00000 1.07788 19 1PY 0.00000 0.00000 0.00000 1.01991 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.15100 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10040 22 1PX 0.00000 0.97595 23 1PY 0.00000 0.00000 1.04999 24 1PZ 0.00000 0.00000 0.00000 0.99581 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85040 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85038 27 9 H 1S 0.00000 0.85044 28 10 H 1S 0.00000 0.00000 0.85041 29 11 H 1S 0.00000 0.00000 0.00000 0.86687 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86687 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86211 32 14 H 1S 0.00000 0.86212 Gross orbital populations: 1 1 1 C 1S 1.09766 2 1PX 1.03729 3 1PY 0.99955 4 1PZ 1.03420 5 2 C 1S 1.09764 6 1PX 1.03742 7 1PY 0.99946 8 1PZ 1.03415 9 3 C 1S 1.10043 10 1PX 0.97592 11 1PY 1.04999 12 1PZ 0.99585 13 4 C 1S 1.03064 14 1PX 1.07772 15 1PY 1.01994 16 1PZ 1.15099 17 5 C 1S 1.03060 18 1PX 1.07788 19 1PY 1.01991 20 1PZ 1.15100 21 6 C 1S 1.10040 22 1PX 0.97595 23 1PY 1.04999 24 1PZ 0.99581 25 7 H 1S 0.85040 26 8 H 1S 0.85038 27 9 H 1S 0.85044 28 10 H 1S 0.85041 29 11 H 1S 0.86687 30 12 H 1S 0.86687 31 13 H 1S 0.86211 32 14 H 1S 0.86212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168703 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.168671 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122192 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.279297 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.279384 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122148 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.850401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850380 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850438 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850414 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866867 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866873 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.862112 0.000000 14 H 0.000000 0.862121 Mulliken charges: 1 1 C -0.168703 2 C -0.168671 3 C -0.122192 4 C -0.279297 5 C -0.279384 6 C -0.122148 7 H 0.149599 8 H 0.149620 9 H 0.149562 10 H 0.149586 11 H 0.133133 12 H 0.133127 13 H 0.137888 14 H 0.137879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030815 2 C -0.030792 3 C 0.010941 4 C 0.019852 5 C 0.019835 6 C 0.010979 APT charges: 1 1 C -0.168703 2 C -0.168671 3 C -0.122192 4 C -0.279297 5 C -0.279384 6 C -0.122148 7 H 0.149599 8 H 0.149620 9 H 0.149562 10 H 0.149586 11 H 0.133133 12 H 0.133127 13 H 0.137888 14 H 0.137879 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030815 2 C -0.030792 3 C 0.010941 4 C 0.019852 5 C 0.019835 6 C 0.010979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0618 Y= -0.0003 Z= 0.0003 Tot= 1.0618 N-N= 1.357552131771D+02 E-N=-2.311002269003D+02 KE=-1.995619051940D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.150265 -1.154211 2 O -0.986468 -0.988069 3 O -0.972632 -0.970805 4 O -0.802358 -0.785952 5 O -0.783011 -0.764799 6 O -0.648700 -0.629279 7 O -0.617592 -0.606398 8 O -0.583776 -0.613130 9 O -0.549600 -0.463038 10 O -0.511244 -0.493807 11 O -0.500261 -0.479331 12 O -0.465572 -0.472872 13 O -0.430920 -0.411884 14 O -0.423427 -0.401157 15 O -0.410451 -0.412069 16 O -0.302475 -0.331295 17 V 0.008942 -0.271291 18 V 0.079061 -0.225390 19 V 0.158844 -0.166861 20 V 0.160473 -0.177526 21 V 0.187447 -0.138495 22 V 0.192981 -0.156674 23 V 0.197153 -0.234340 24 V 0.203110 -0.171449 25 V 0.222201 -0.223084 26 V 0.222326 -0.226741 27 V 0.224074 -0.203136 28 V 0.235473 -0.226627 29 V 0.237925 -0.194983 30 V 0.243803 -0.186411 31 V 0.247702 -0.193581 32 V 0.254561 -0.199852 Total kinetic energy from orbitals=-1.995619051940D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.650 -0.001 41.323 0.007 0.002 13.173 Calling FoFJK, ICntrl= 100147 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 -0.069362755 0.037782494 -0.000043652 2 6 0.069327788 0.037683349 0.000005912 3 6 0.013471175 -0.128886017 0.000064843 4 6 0.084670624 0.052863626 0.000018735 5 6 -0.084506280 0.053099508 -0.000072233 6 6 -0.013591374 -0.129251676 0.000094238 7 1 -0.018378541 0.023412233 0.025095516 8 1 -0.018363644 0.023355658 -0.025158495 9 1 0.018362300 0.023384870 0.025098835 10 1 0.018382800 0.023337344 -0.025124132 11 1 0.010120543 -0.000020523 -0.000008801 12 1 -0.010134833 -0.000037404 -0.000001017 13 1 -0.004338053 -0.008354349 0.000009263 14 1 0.004340249 -0.008369113 0.000020989 ------------------------------------------------------------------- Cartesian Forces: Max 0.129251676 RMS 0.041551802 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.156186222 RMS 0.029612631 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00015 0.00491 0.00900 0.01747 0.02183 Eigenvalues --- 0.02754 0.02937 0.03429 0.03678 0.03879 Eigenvalues --- 0.03994 0.10210 0.10588 0.10827 0.10832 Eigenvalues --- 0.11043 0.11129 0.11258 0.12564 0.15807 Eigenvalues --- 0.16763 0.17563 0.27429 0.27561 0.28771 Eigenvalues --- 0.29080 0.29163 0.29347 0.30210 0.31245 Eigenvalues --- 0.48429 0.53071 0.56806 0.61127 0.66496 Eigenvalues --- 0.77470 RFO step: Lambda=-8.58541736D-02 EMin=-1.46771386D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.08000887 RMS(Int)= 0.00420673 Iteration 2 RMS(Cart)= 0.00434673 RMS(Int)= 0.00100759 Iteration 3 RMS(Cart)= 0.00001563 RMS(Int)= 0.00100752 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.06249 0.00000 0.07438 0.07454 2.71101 R2 2.63584 -0.03109 0.00000 -0.07046 -0.07039 2.56545 R3 2.02201 0.00940 0.00000 0.02098 0.02098 2.04298 R4 2.63562 -0.03098 0.00000 -0.07029 -0.07022 2.56541 R5 2.02201 0.00942 0.00000 0.02098 0.02098 2.04299 R6 2.63697 0.10364 0.00000 0.11049 0.11040 2.74738 R7 2.02201 0.01012 0.00000 0.02170 0.02170 2.04370 R8 2.63584 0.15619 0.00000 0.14353 0.14342 2.77926 R9 2.02201 0.03764 0.00000 0.04804 0.04804 2.07005 R10 2.02201 0.03764 0.00000 0.05318 0.05318 2.07518 R11 2.63643 0.10395 0.00000 0.11074 0.11065 2.74708 R12 2.02201 0.03767 0.00000 0.05318 0.05318 2.07519 R13 2.02201 0.03767 0.00000 0.04805 0.04805 2.07006 R14 2.02201 0.01013 0.00000 0.02171 0.02171 2.04372 A1 2.09437 0.01971 0.00000 0.01122 0.00994 2.10431 A2 2.09441 -0.01028 0.00000 -0.02325 -0.02261 2.07180 A3 2.09441 -0.00943 0.00000 0.01203 0.01266 2.10707 A4 2.09455 0.01971 0.00000 0.01113 0.00985 2.10440 A5 2.09432 -0.01028 0.00000 -0.02321 -0.02257 2.07175 A6 2.09432 -0.00942 0.00000 0.01208 0.01271 2.10703 A7 2.09429 0.01066 0.00000 0.03244 0.03089 2.12518 A8 2.09445 -0.00535 0.00000 0.00604 0.00679 2.10124 A9 2.09445 -0.00531 0.00000 -0.03849 -0.03773 2.05672 A10 2.09429 -0.03032 0.00000 -0.04355 -0.04477 2.04952 A11 1.87080 0.00703 0.00000 0.02171 0.02363 1.89444 A12 1.87080 0.00703 0.00000 0.00075 0.00002 1.87083 A13 1.87080 0.01307 0.00000 0.02029 0.02020 1.89100 A14 1.87080 0.01306 0.00000 0.01946 0.02026 1.89106 A15 1.87700 -0.00913 0.00000 -0.01840 -0.01876 1.85824 A16 2.09448 -0.03036 0.00000 -0.04365 -0.04487 2.04960 A17 1.87076 0.01307 0.00000 0.01950 0.02030 1.89106 A18 1.87076 0.01306 0.00000 0.02029 0.02020 1.89096 A19 1.87076 0.00706 0.00000 0.00082 0.00009 1.87085 A20 1.87076 0.00705 0.00000 0.02172 0.02364 1.89440 A21 1.87697 -0.00913 0.00000 -0.01841 -0.01877 1.85820 A22 2.09440 0.01061 0.00000 0.03245 0.03090 2.12529 A23 2.09439 -0.00534 0.00000 0.00602 0.00677 2.10117 A24 2.09439 -0.00527 0.00000 -0.03847 -0.03772 2.05668 D1 0.00056 0.00000 0.00000 -0.04234 -0.04466 -0.04410 D2 -3.14103 -0.00001 0.00000 -0.03939 -0.04087 3.10129 D3 -3.14103 0.00001 0.00000 -0.03930 -0.04079 3.10137 D4 0.00056 0.00000 0.00000 -0.03635 -0.03700 -0.03643 D5 0.00026 0.00001 0.00000 -0.00402 -0.00494 -0.00468 D6 -3.14133 0.00001 0.00000 0.00513 0.00579 -3.13554 D7 -3.14133 0.00000 0.00000 -0.00706 -0.00890 3.13295 D8 0.00026 0.00000 0.00000 0.00209 0.00184 0.00210 D9 -0.00099 0.00000 0.00000 -0.00399 -0.00490 -0.00589 D10 3.14060 0.00000 0.00000 0.00516 0.00583 -3.13675 D11 3.14060 0.00002 0.00000 -0.00694 -0.00877 3.13183 D12 -0.00099 0.00001 0.00000 0.00221 0.00196 0.00097 D13 0.00060 -0.00002 0.00000 0.09668 0.09822 0.09882 D14 2.13677 0.00183 0.00000 0.11162 0.11297 2.24974 D15 -2.13558 -0.00185 0.00000 0.10132 0.10283 -2.03275 D16 -3.14100 -0.00001 0.00000 0.08754 0.08775 -3.05324 D17 -1.00482 0.00184 0.00000 0.10248 0.10251 -0.90232 D18 1.00602 -0.00184 0.00000 0.09218 0.09236 1.09838 D19 0.00023 0.00000 0.00000 -0.14308 -0.14063 -0.14040 D20 2.13644 -0.00109 0.00000 -0.15678 -0.15564 1.98080 D21 -2.13598 0.00110 0.00000 -0.15865 -0.15707 -2.29305 D22 -2.13594 0.00109 0.00000 -0.15871 -0.15713 -2.29307 D23 0.00027 0.00000 0.00000 -0.17242 -0.17213 -0.17187 D24 2.01103 0.00220 0.00000 -0.17428 -0.17356 1.83747 D25 2.13640 -0.00111 0.00000 -0.15684 -0.15569 1.98071 D26 -2.01057 -0.00220 0.00000 -0.17054 -0.17070 -2.18127 D27 0.00019 0.00000 0.00000 -0.17241 -0.17213 -0.17194 D28 -0.00066 0.00001 0.00000 0.09677 0.09831 0.09765 D29 3.14094 0.00001 0.00000 0.08762 0.08783 -3.05442 D30 -2.13687 -0.00183 0.00000 0.10137 0.10288 -2.03399 D31 1.00472 -0.00183 0.00000 0.09222 0.09240 1.09713 D32 2.13556 0.00184 0.00000 0.11164 0.11299 2.24855 D33 -1.00604 0.00184 0.00000 0.10249 0.10252 -0.90352 Item Value Threshold Converged? Maximum Force 0.156186 0.000450 NO RMS Force 0.029613 0.000300 NO Maximum Displacement 0.223797 0.001800 NO RMS Displacement 0.080690 0.001200 NO Predicted change in Energy=-4.498013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005224 -0.920721 -0.015101 2 6 0 -1.571641 -0.920725 0.039092 3 6 0 -0.880640 0.247808 0.039085 4 6 0 -1.553753 1.534982 -0.022431 5 6 0 -3.022995 1.535013 0.043504 6 6 0 -3.696103 0.247913 -0.015766 7 1 0 -3.326926 2.017329 0.982074 8 1 0 -3.404461 2.165252 -0.767202 9 1 0 -1.172264 2.166643 0.787147 10 1 0 -1.249838 2.015592 -0.961878 11 1 0 0.200222 0.244295 0.075505 12 1 0 -4.777012 0.244404 -0.051050 13 1 0 -3.523470 -1.868804 -0.051660 14 1 0 -1.053465 -1.868826 0.076279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434607 0.000000 3 C 2.425336 1.357554 0.000000 4 C 2.852595 2.456542 1.453850 0.000000 5 C 2.456497 2.852560 2.499320 1.470721 0.000000 6 C 1.357578 2.425296 2.815998 2.499251 1.453690 7 H 3.119293 3.549986 3.163029 2.094238 1.098142 8 H 3.201292 3.678667 3.270530 2.092139 1.095427 9 H 3.679017 3.201708 2.080041 1.095421 2.092168 10 H 3.549606 3.118887 2.064774 1.098139 2.094238 11 H 3.411797 2.120872 1.081481 2.179884 3.472191 12 H 2.120858 3.411752 3.897416 3.472148 2.179722 13 H 1.081100 2.171803 3.387158 3.932734 3.441730 14 H 2.171777 1.081104 2.124004 3.441793 3.932715 6 7 8 9 10 6 C 0.000000 7 H 2.064657 0.000000 8 H 2.079880 1.757230 0.000000 9 H 3.270468 2.168609 2.720056 0.000000 10 H 3.162915 2.844863 2.168571 1.757248 0.000000 11 H 3.897396 4.050469 4.170608 2.466896 2.513231 12 H 1.081490 2.512640 2.467069 4.170347 4.050639 13 H 2.124048 4.026073 4.098752 4.745167 4.591997 14 H 3.387121 4.592526 4.744726 4.099325 4.025548 11 12 13 14 11 H 0.000000 12 H 4.978843 0.000000 13 H 4.283368 2.457033 0.000000 14 H 2.457034 4.283311 2.473316 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271869 0.717503 0.019218 2 6 0 1.272373 -0.716594 -0.019000 3 6 0 0.104065 -1.407942 -0.011986 4 6 0 -1.183364 -0.734613 0.041266 5 6 0 -1.183835 0.733803 -0.041033 6 6 0 0.103010 1.407958 0.011495 7 1 0 -1.665692 1.027099 -0.983216 8 1 0 -1.814681 1.124068 0.765000 9 1 0 -1.814420 -1.125308 -0.764385 10 1 0 -1.664434 -1.028203 0.983756 11 1 0 0.107953 -2.489141 -0.036360 12 1 0 0.106146 2.489194 0.034736 13 1 0 2.219761 1.236440 0.050562 14 1 0 2.220665 -1.234837 -0.049852 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2487081 5.1555966 2.6891242 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.0685578583 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of diene ex 2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002574 0.000007 0.000155 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.415610632801E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0021 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 -0.025177815 0.010743137 -0.000243155 2 6 0.025178642 0.010713863 0.000221296 3 6 0.004434889 -0.046996409 0.002429826 4 6 0.035283861 0.021383694 -0.004538392 5 6 -0.035221984 0.021495264 0.004537434 6 6 -0.004494102 -0.047134197 -0.002380955 7 1 -0.006774159 0.008035528 0.009471277 8 1 -0.007753566 0.009216085 -0.007494185 9 1 0.007751435 0.009223861 0.007471973 10 1 0.006778300 0.008007686 -0.009480549 11 1 0.004130094 0.001736655 0.000166686 12 1 -0.004135429 0.001731700 -0.000186135 13 1 -0.000473203 -0.004077128 -0.000152950 14 1 0.000473038 -0.004079740 0.000177831 ------------------------------------------------------------------- Cartesian Forces: Max 0.047134197 RMS 0.015661823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061196879 RMS 0.011212210 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.67D-02 DEPred=-4.50D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-01 DXNew= 5.0454D-01 2.0102D+00 Trust test= 1.04D+00 RLast= 6.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00015 0.00491 0.00900 0.01746 0.02183 Eigenvalues --- 0.02752 0.02937 0.03429 0.03679 0.03878 Eigenvalues --- 0.03987 0.10204 0.10609 0.10821 0.10825 Eigenvalues --- 0.11041 0.11129 0.11254 0.12557 0.15806 Eigenvalues --- 0.16785 0.17498 0.27425 0.27596 0.28800 Eigenvalues --- 0.29079 0.29163 0.29347 0.30335 0.31240 Eigenvalues --- 0.49510 0.53034 0.55928 0.61112 0.66326 Eigenvalues --- 0.68185 RFO step: Lambda=-8.77146119D-03 EMin=-1.46406832D-04 Quartic linear search produced a step of 0.74039. Iteration 1 RMS(Cart)= 0.11274607 RMS(Int)= 0.06999671 Iteration 2 RMS(Cart)= 0.06271529 RMS(Int)= 0.00500147 Iteration 3 RMS(Cart)= 0.00280056 RMS(Int)= 0.00429744 Iteration 4 RMS(Cart)= 0.00000326 RMS(Int)= 0.00429744 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00429744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71101 0.02297 0.05519 -0.00488 0.05449 2.76551 R2 2.56545 -0.00711 -0.05212 0.01690 -0.03318 2.53227 R3 2.04298 0.00381 0.01553 -0.00183 0.01370 2.05668 R4 2.56541 -0.00708 -0.05199 0.01683 -0.03311 2.53229 R5 2.04299 0.00381 0.01554 -0.00185 0.01369 2.05668 R6 2.74738 0.03951 0.08174 -0.01171 0.06803 2.81541 R7 2.04370 0.00413 0.01606 0.00004 0.01610 2.05980 R8 2.77926 0.06120 0.10619 -0.01359 0.08890 2.86816 R9 2.07005 0.01354 0.03557 -0.01199 0.02358 2.09363 R10 2.07518 0.01349 0.03937 -0.00568 0.03369 2.10888 R11 2.74708 0.03964 0.08192 -0.01171 0.06820 2.81527 R12 2.07519 0.01350 0.03938 -0.00570 0.03368 2.10887 R13 2.07006 0.01355 0.03558 -0.01199 0.02358 2.09364 R14 2.04372 0.00413 0.01608 0.00003 0.01611 2.05983 A1 2.10431 0.00637 0.00736 -0.00693 -0.00399 2.10033 A2 2.07180 -0.00476 -0.01674 -0.01273 -0.02725 2.04454 A3 2.10707 -0.00161 0.00938 0.01964 0.03118 2.13825 A4 2.10440 0.00637 0.00730 -0.00696 -0.00407 2.10033 A5 2.07175 -0.00476 -0.01671 -0.01272 -0.02721 2.04454 A6 2.10703 -0.00161 0.00941 0.01966 0.03122 2.13825 A7 2.12518 0.00467 0.02287 -0.00104 0.01094 2.13612 A8 2.10124 -0.00055 0.00503 0.02215 0.03240 2.13364 A9 2.05672 -0.00413 -0.02793 -0.02127 -0.04394 2.01278 A10 2.04952 -0.01108 -0.03315 -0.00592 -0.05291 1.99661 A11 1.89444 0.00273 0.01750 0.01829 0.04413 1.93857 A12 1.87083 0.00253 0.00002 -0.01045 -0.00930 1.86153 A13 1.89100 0.00498 0.01496 0.00249 0.02094 1.91194 A14 1.89106 0.00506 0.01500 0.00492 0.02410 1.91516 A15 1.85824 -0.00387 -0.01389 -0.01033 -0.02610 1.83214 A16 2.04960 -0.01110 -0.03322 -0.00595 -0.05302 1.99659 A17 1.89106 0.00507 0.01503 0.00495 0.02415 1.91521 A18 1.89096 0.00498 0.01495 0.00249 0.02094 1.91190 A19 1.87085 0.00254 0.00007 -0.01045 -0.00924 1.86161 A20 1.89440 0.00274 0.01750 0.01828 0.04413 1.93853 A21 1.85820 -0.00387 -0.01389 -0.01030 -0.02609 1.83211 A22 2.12529 0.00465 0.02287 -0.00103 0.01094 2.13623 A23 2.10117 -0.00054 0.00502 0.02215 0.03240 2.13357 A24 2.05668 -0.00411 -0.02792 -0.02129 -0.04394 2.01274 D1 -0.04410 -0.00072 -0.03307 -0.07409 -0.11156 -0.15566 D2 3.10129 -0.00053 -0.03026 -0.07041 -0.10366 2.99762 D3 3.10137 -0.00052 -0.03020 -0.07033 -0.10354 2.99783 D4 -0.03643 -0.00034 -0.02739 -0.06665 -0.09565 -0.13208 D5 -0.00468 -0.00039 -0.00366 -0.01061 -0.01653 -0.02121 D6 -3.13554 0.00007 0.00429 0.00766 0.01332 -3.12222 D7 3.13295 -0.00059 -0.00659 -0.01453 -0.02512 3.10783 D8 0.00210 -0.00014 0.00136 0.00375 0.00472 0.00682 D9 -0.00589 -0.00038 -0.00363 -0.01007 -0.01594 -0.02183 D10 -3.13675 0.00007 0.00432 0.00822 0.01393 -3.12282 D11 3.13183 -0.00058 -0.00649 -0.01390 -0.02440 3.10744 D12 0.00097 -0.00012 0.00145 0.00440 0.00547 0.00644 D13 0.09882 0.00055 0.07272 0.16950 0.24449 0.34331 D14 2.24974 0.00135 0.08364 0.18385 0.26899 2.51873 D15 -2.03275 -0.00052 0.07614 0.17552 0.25530 -1.77744 D16 -3.05324 0.00012 0.06497 0.15191 0.21698 -2.83627 D17 -0.90232 0.00092 0.07589 0.16625 0.24147 -0.66085 D18 1.09838 -0.00094 0.06839 0.15792 0.22779 1.32617 D19 -0.14040 0.00024 -0.10412 -0.24210 -0.33886 -0.47926 D20 1.98080 -0.00012 -0.11523 -0.25619 -0.36893 1.61187 D21 -2.29305 0.00057 -0.11629 -0.26443 -0.37558 -2.66863 D22 -2.29307 0.00056 -0.11634 -0.26446 -0.37566 -2.66873 D23 -0.17187 0.00020 -0.12745 -0.27855 -0.40573 -0.57760 D24 1.83747 0.00089 -0.12850 -0.28679 -0.41238 1.42509 D25 1.98071 -0.00013 -0.11527 -0.25619 -0.36896 1.61175 D26 -2.18127 -0.00048 -0.12638 -0.27028 -0.39904 -2.58031 D27 -0.17194 0.00020 -0.12744 -0.27851 -0.40569 -0.57762 D28 0.09765 0.00056 0.07278 0.17003 0.24507 0.34271 D29 -3.05442 0.00014 0.06503 0.15246 0.21757 -2.83685 D30 -2.03399 -0.00051 0.07617 0.17604 0.25585 -1.77814 D31 1.09713 -0.00094 0.06841 0.15846 0.22835 1.32548 D32 2.24855 0.00135 0.08366 0.18434 0.26948 2.51803 D33 -0.90352 0.00092 0.07590 0.16677 0.24199 -0.66154 Item Value Threshold Converged? Maximum Force 0.061197 0.000450 NO RMS Force 0.011212 0.000300 NO Maximum Displacement 0.532817 0.001800 NO RMS Displacement 0.166031 0.001200 NO Predicted change in Energy=-8.600305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.013475 -0.921234 -0.086459 2 6 0 -1.563352 -0.921182 0.110550 3 6 0 -0.880489 0.231806 0.112070 4 6 0 -1.539054 1.549700 -0.109503 5 6 0 -3.037699 1.549914 0.130644 6 6 0 -3.696271 0.231777 -0.088986 7 1 0 -3.250046 1.841701 1.186649 8 1 0 -3.511640 2.339494 -0.485312 9 1 0 -1.065049 2.340212 0.505192 10 1 0 -1.326749 1.839803 -1.165985 11 1 0 0.201555 0.266763 0.238796 12 1 0 -4.778396 0.266562 -0.215196 13 1 0 -3.496920 -1.887658 -0.216108 14 1 0 -1.079986 -1.887504 0.241245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463444 0.000000 3 C 2.432805 1.340032 0.000000 4 C 2.877492 2.480781 1.489849 0.000000 5 C 2.480785 2.877572 2.528104 1.517764 0.000000 6 C 1.340020 2.432791 2.822951 2.528028 1.489778 7 H 3.051324 3.411223 3.059621 2.166279 1.115964 8 H 3.322589 3.844852 3.423766 2.157800 1.107907 9 H 3.844925 3.322761 2.152670 1.107899 2.157824 10 H 3.410827 3.050993 2.101958 1.115970 2.166249 11 H 3.442898 2.131328 1.090001 2.190197 3.485820 12 H 2.131286 3.442870 3.911776 3.485821 2.190120 13 H 1.088349 2.186198 3.383125 3.957276 3.485401 14 H 2.186195 1.088348 2.132594 3.485418 3.957362 6 7 8 9 10 6 C 0.000000 7 H 2.101955 0.000000 8 H 2.152587 1.763996 0.000000 9 H 3.423723 2.342458 2.639490 0.000000 10 H 3.059462 3.038744 2.342383 1.764010 0.000000 11 H 3.911741 3.910550 4.313742 2.444268 2.604530 12 H 1.090015 2.604244 2.444316 4.313691 3.910621 13 H 2.132582 3.992091 4.235741 4.930431 4.416545 14 H 3.383098 4.417003 4.930349 4.235974 3.991741 11 12 13 14 11 H 0.000000 12 H 5.000602 0.000000 13 H 4.304321 2.506560 0.000000 14 H 2.506634 4.304251 2.459825 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271820 0.729038 0.069785 2 6 0 1.272599 -0.727747 -0.069654 3 6 0 0.119946 -1.410726 -0.044829 4 6 0 -1.198408 -0.744581 0.149700 5 6 0 -1.199204 0.743380 -0.149596 6 6 0 0.118474 1.410808 0.044580 7 1 0 -1.490438 0.913600 -1.213356 8 1 0 -1.989399 1.240933 0.446636 9 1 0 -1.988305 -1.242958 -0.446221 10 1 0 -1.489063 -0.915039 1.213585 11 1 0 0.085597 -2.496957 -0.128635 12 1 0 0.083082 2.497064 0.127825 13 1 0 2.237926 1.217733 0.180772 14 1 0 2.239238 -1.215414 -0.180526 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1412071 5.0364881 2.6556735 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1675596215 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of diene ex 2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006399 0.000008 -0.000081 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.317819744005E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0016 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 0.000431009 -0.003696658 0.001227305 2 6 -0.000417107 -0.003682949 -0.001220900 3 6 0.007416240 -0.004125265 0.002878748 4 6 0.010053049 0.006939498 -0.006792655 5 6 -0.010026945 0.006981109 0.006791598 6 6 -0.007457645 -0.004154713 -0.002880976 7 1 0.000432297 0.001091340 0.000482774 8 1 -0.001103955 -0.000260980 -0.001050434 9 1 0.001103007 -0.000262208 0.001051655 10 1 -0.000429886 0.001091239 -0.000481463 11 1 -0.000671285 -0.000517003 0.000425575 12 1 0.000671339 -0.000517022 -0.000434990 13 1 0.000359881 0.000556349 -0.000286266 14 1 -0.000359999 0.000557262 0.000290030 ------------------------------------------------------------------- Cartesian Forces: Max 0.010053049 RMS 0.003759696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014770389 RMS 0.002522167 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.78D-03 DEPred=-8.60D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.46D+00 DXNew= 8.4853D-01 4.3815D+00 Trust test= 1.14D+00 RLast= 1.46D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00016 0.00490 0.00900 0.01742 0.02181 Eigenvalues --- 0.02740 0.02935 0.03425 0.03696 0.03873 Eigenvalues --- 0.03924 0.10126 0.10722 0.10783 0.10800 Eigenvalues --- 0.11028 0.11124 0.11280 0.12534 0.15786 Eigenvalues --- 0.16579 0.16929 0.27387 0.27646 0.28773 Eigenvalues --- 0.29074 0.29162 0.29346 0.30628 0.31197 Eigenvalues --- 0.44207 0.51258 0.52698 0.60980 0.61344 Eigenvalues --- 0.66127 RFO step: Lambda=-8.07205296D-04 EMin=-1.61281681D-04 Quartic linear search produced a step of 0.16777. Iteration 1 RMS(Cart)= 0.08161534 RMS(Int)= 0.00927760 Iteration 2 RMS(Cart)= 0.00757409 RMS(Int)= 0.00127054 Iteration 3 RMS(Cart)= 0.00006434 RMS(Int)= 0.00126886 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76551 0.00226 0.00914 -0.00794 0.00235 2.76785 R2 2.53227 0.00428 -0.00557 0.00706 0.00208 2.53435 R3 2.05668 -0.00062 0.00230 -0.00348 -0.00118 2.05550 R4 2.53229 0.00427 -0.00556 0.00701 0.00204 2.53434 R5 2.05668 -0.00062 0.00230 -0.00348 -0.00118 2.05550 R6 2.81541 0.00887 0.01141 0.01475 0.02567 2.84107 R7 2.05980 -0.00063 0.00270 -0.00652 -0.00382 2.05598 R8 2.86816 0.01477 0.01491 0.02773 0.04149 2.90965 R9 2.09363 0.00087 0.00396 0.00395 0.00791 2.10153 R10 2.10888 0.00066 0.00565 -0.01115 -0.00549 2.10338 R11 2.81527 0.00892 0.01144 0.01481 0.02576 2.84103 R12 2.10887 0.00066 0.00565 -0.01113 -0.00548 2.10338 R13 2.09364 0.00087 0.00396 0.00394 0.00790 2.10154 R14 2.05983 -0.00063 0.00270 -0.00655 -0.00384 2.05599 A1 2.10033 0.00190 -0.00067 0.01120 0.00912 2.10944 A2 2.04454 -0.00099 -0.00457 -0.00252 -0.00646 2.03809 A3 2.13825 -0.00091 0.00523 -0.00847 -0.00261 2.13564 A4 2.10033 0.00190 -0.00068 0.01120 0.00910 2.10944 A5 2.04454 -0.00099 -0.00457 -0.00253 -0.00646 2.03808 A6 2.13825 -0.00091 0.00524 -0.00847 -0.00260 2.13565 A7 2.13612 -0.00050 0.00184 0.00936 0.00806 2.14418 A8 2.13364 -0.00031 0.00544 -0.01058 -0.00374 2.12990 A9 2.01278 0.00081 -0.00737 0.00221 -0.00376 2.00902 A10 1.99661 -0.00160 -0.00888 0.02395 0.00975 2.00636 A11 1.93857 -0.00024 0.00740 -0.04694 -0.03763 1.90093 A12 1.86153 0.00114 -0.00156 0.03041 0.03030 1.89183 A13 1.91194 0.00085 0.00351 -0.01180 -0.00681 1.90513 A14 1.91516 0.00015 0.00404 -0.01075 -0.00591 1.90925 A15 1.83214 -0.00017 -0.00438 0.01596 0.01120 1.84334 A16 1.99659 -0.00160 -0.00889 0.02399 0.00978 2.00636 A17 1.91521 0.00015 0.00405 -0.01078 -0.00594 1.90927 A18 1.91190 0.00085 0.00351 -0.01179 -0.00680 1.90510 A19 1.86161 0.00114 -0.00155 0.03032 0.03022 1.89183 A20 1.93853 -0.00024 0.00740 -0.04689 -0.03758 1.90095 A21 1.83211 -0.00017 -0.00438 0.01598 0.01122 1.84333 A22 2.13623 -0.00052 0.00184 0.00923 0.00795 2.14418 A23 2.13357 -0.00031 0.00544 -0.01051 -0.00368 2.12989 A24 2.01274 0.00082 -0.00737 0.00227 -0.00371 2.00903 D1 -0.15566 -0.00041 -0.01872 0.06960 0.05094 -0.10472 D2 2.99762 -0.00047 -0.01739 0.05038 0.03298 3.03060 D3 2.99783 -0.00048 -0.01737 0.05019 0.03281 3.03064 D4 -0.13208 -0.00054 -0.01605 0.03097 0.01485 -0.11722 D5 -0.02121 -0.00037 -0.00277 0.00712 0.00422 -0.01699 D6 -3.12222 -0.00008 0.00223 -0.02374 -0.02156 3.13941 D7 3.10783 -0.00030 -0.00422 0.02766 0.02336 3.13119 D8 0.00682 -0.00001 0.00079 -0.00321 -0.00242 0.00440 D9 -0.02183 -0.00037 -0.00267 0.00771 0.00491 -0.01692 D10 -3.12282 -0.00008 0.00234 -0.02319 -0.02090 3.13946 D11 3.10744 -0.00030 -0.00409 0.02804 0.02387 3.13130 D12 0.00644 -0.00001 0.00092 -0.00286 -0.00194 0.00450 D13 0.34331 0.00064 0.04102 -0.14876 -0.10784 0.23547 D14 2.51873 0.00034 0.04513 -0.18432 -0.13957 2.37916 D15 -1.77744 0.00065 0.04283 -0.17198 -0.12915 -1.90659 D16 -2.83627 0.00035 0.03640 -0.12015 -0.08371 -2.91997 D17 -0.66085 0.00005 0.04051 -0.15571 -0.11543 -0.77628 D18 1.32617 0.00035 0.03822 -0.14337 -0.10501 1.22116 D19 -0.47926 -0.00051 -0.05685 0.20889 0.15253 -0.32673 D20 1.61187 -0.00001 -0.06190 0.25625 0.19410 1.80597 D21 -2.66863 0.00033 -0.06301 0.26282 0.20047 -2.46816 D22 -2.66873 0.00033 -0.06303 0.26292 0.20056 -2.46817 D23 -0.57760 0.00083 -0.06807 0.31028 0.24213 -0.33547 D24 1.42509 0.00118 -0.06919 0.31685 0.24849 1.67358 D25 1.61175 -0.00001 -0.06190 0.25636 0.19420 1.80595 D26 -2.58031 0.00049 -0.06695 0.30371 0.23577 -2.34454 D27 -0.57762 0.00083 -0.06806 0.31028 0.24214 -0.33549 D28 0.34271 0.00065 0.04112 -0.14819 -0.10718 0.23554 D29 -2.83685 0.00035 0.03650 -0.11960 -0.08306 -2.91992 D30 -1.77814 0.00065 0.04292 -0.17133 -0.12840 -1.90655 D31 1.32548 0.00036 0.03831 -0.14274 -0.10429 1.22119 D32 2.51803 0.00034 0.04521 -0.18366 -0.13883 2.37920 D33 -0.66154 0.00005 0.04060 -0.15507 -0.11472 -0.77625 Item Value Threshold Converged? Maximum Force 0.014770 0.000450 NO RMS Force 0.002522 0.000300 NO Maximum Displacement 0.282817 0.001800 NO RMS Displacement 0.084984 0.001200 NO Predicted change in Energy=-8.447831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018188 -0.932425 -0.049309 2 6 0 -1.558674 -0.932389 0.073653 3 6 0 -0.868059 0.217231 0.070611 4 6 0 -1.523590 1.562066 -0.077711 5 6 0 -3.053154 1.562210 0.098858 6 6 0 -3.708744 0.217245 -0.047783 7 1 0 -3.309334 1.970281 1.102232 8 1 0 -3.505069 2.265452 -0.634601 9 1 0 -1.071614 2.266196 0.654852 10 1 0 -1.267414 1.968857 -1.081604 11 1 0 0.215784 0.239595 0.162708 12 1 0 -4.792584 0.239538 -0.139962 13 1 0 -3.501698 -1.901918 -0.146474 14 1 0 -1.075231 -1.901784 0.172128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464685 0.000000 3 C 2.441136 1.341113 0.000000 4 C 2.908112 2.499290 1.503430 0.000000 5 C 2.499276 2.908115 2.566010 1.539721 0.000000 6 C 1.341123 2.441149 2.843151 2.565997 1.503408 7 H 3.136321 3.542355 3.177616 2.178941 1.113063 8 H 3.287254 3.810022 3.412675 2.175117 1.112088 9 H 3.810009 3.287243 2.140334 1.112083 2.175138 10 H 3.542355 3.136348 2.134310 1.113062 2.178927 11 H 3.446325 2.128421 1.087979 2.198216 3.526945 12 H 2.128425 3.446334 3.930233 3.526936 2.198207 13 H 1.087722 2.182610 3.387325 3.989589 3.501651 14 H 2.182608 1.087723 2.131537 3.501672 3.989587 6 7 8 9 10 6 C 0.000000 7 H 2.134291 0.000000 8 H 2.140326 1.772577 0.000000 9 H 3.412675 2.301109 2.753977 0.000000 10 H 3.177582 2.989746 2.301061 1.772577 0.000000 11 H 3.930232 4.037874 4.310979 2.450859 2.595869 12 H 1.087981 2.595871 2.450855 4.310996 4.037828 13 H 2.131538 4.073105 4.195861 4.890869 4.566114 14 H 3.387335 4.566092 4.890888 4.195843 4.073161 11 12 13 14 11 H 0.000000 12 H 5.017505 0.000000 13 H 4.301319 2.500452 0.000000 14 H 2.500462 4.301322 2.447295 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280279 0.731079 0.045174 2 6 0 1.280437 -0.730817 -0.045179 3 6 0 0.130870 -1.421298 -0.027463 4 6 0 -1.214113 -0.762744 0.105324 5 6 0 -1.214262 0.762497 -0.105343 6 6 0 0.130557 1.421322 0.027493 7 1 0 -1.621705 0.996178 -1.114448 8 1 0 -1.918013 1.230606 0.617393 9 1 0 -1.917734 -1.231025 -0.617420 10 1 0 -1.621531 -0.996486 1.114424 11 1 0 0.108650 -2.506929 -0.095358 12 1 0 0.108119 2.506947 0.095442 13 1 0 2.249671 1.216727 0.132145 14 1 0 2.249934 -1.216248 -0.132215 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0726770 4.9709617 2.6053581 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6555665627 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of diene ex 2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003640 0.000010 0.000205 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.314085982111E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0016 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 0.001452857 -0.000091454 -0.000420737 2 6 -0.001460589 -0.000098206 0.000423921 3 6 -0.000924182 0.001862118 -0.000098113 4 6 0.002377595 -0.000598963 0.000516169 5 6 -0.002372289 -0.000585542 -0.000518085 6 6 0.000925410 0.001840911 0.000095698 7 1 -0.000054629 -0.001037937 -0.000756684 8 1 0.000678681 -0.000468799 0.001108261 9 1 -0.000680174 -0.000469981 -0.001106543 10 1 0.000056075 -0.001037289 0.000758523 11 1 -0.000041577 0.000159344 -0.000259316 12 1 0.000042226 0.000159612 0.000260134 13 1 -0.000138292 0.000183099 0.000145477 14 1 0.000138888 0.000183088 -0.000148704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377595 RMS 0.000888869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002364236 RMS 0.000537937 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.73D-04 DEPred=-8.45D-04 R= 4.42D-01 Trust test= 4.42D-01 RLast= 7.66D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00037 0.00490 0.00900 0.01778 0.02181 Eigenvalues --- 0.02769 0.02935 0.03427 0.03614 0.03875 Eigenvalues --- 0.03899 0.10140 0.10662 0.10753 0.10806 Eigenvalues --- 0.11037 0.11128 0.11307 0.12540 0.15799 Eigenvalues --- 0.16812 0.17283 0.26979 0.27410 0.27705 Eigenvalues --- 0.29082 0.29163 0.29347 0.29754 0.31223 Eigenvalues --- 0.38470 0.49978 0.52893 0.59719 0.61056 Eigenvalues --- 0.67324 RFO step: Lambda=-8.52465556D-04 EMin=-3.70997117D-04 Quartic linear search produced a step of -0.32187. Iteration 1 RMS(Cart)= 0.11178143 RMS(Int)= 0.04497417 Iteration 2 RMS(Cart)= 0.04084642 RMS(Int)= 0.00285514 Iteration 3 RMS(Cart)= 0.00119095 RMS(Int)= 0.00262019 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00262019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76785 -0.00121 -0.00076 0.00497 0.00656 2.77441 R2 2.53435 -0.00003 -0.00067 0.00955 0.01017 2.54453 R3 2.05550 -0.00011 0.00038 -0.00253 -0.00215 2.05334 R4 2.53434 -0.00002 -0.00066 0.00954 0.01018 2.54452 R5 2.05550 -0.00011 0.00038 -0.00253 -0.00215 2.05335 R6 2.84107 -0.00236 -0.00826 0.01660 0.00740 2.84847 R7 2.05598 -0.00006 0.00123 -0.00525 -0.00402 2.05196 R8 2.90965 0.00069 -0.01336 0.03427 0.01828 2.92793 R9 2.10153 -0.00130 -0.00255 -0.00583 -0.00838 2.09315 R10 2.10338 -0.00105 0.00177 -0.00273 -0.00096 2.10242 R11 2.84103 -0.00235 -0.00829 0.01671 0.00747 2.84850 R12 2.10338 -0.00105 0.00176 -0.00272 -0.00095 2.10243 R13 2.10154 -0.00130 -0.00254 -0.00585 -0.00840 2.09314 R14 2.05599 -0.00006 0.00124 -0.00527 -0.00403 2.05195 A1 2.10944 -0.00004 -0.00293 0.00131 -0.00436 2.10508 A2 2.03809 0.00022 0.00208 0.00173 0.00519 2.04327 A3 2.13564 -0.00018 0.00084 -0.00304 -0.00081 2.13483 A4 2.10944 -0.00004 -0.00293 0.00132 -0.00434 2.10510 A5 2.03808 0.00022 0.00208 0.00171 0.00517 2.04325 A6 2.13565 -0.00019 0.00084 -0.00304 -0.00082 2.13483 A7 2.14418 0.00004 -0.00260 -0.01355 -0.02216 2.12202 A8 2.12990 0.00016 0.00120 0.00470 0.00887 2.13877 A9 2.00902 -0.00020 0.00121 0.00865 0.01276 2.02178 A10 2.00636 0.00000 -0.00314 -0.02380 -0.03748 1.96888 A11 1.90093 0.00015 0.01211 0.01229 0.02786 1.92880 A12 1.89183 -0.00035 -0.00975 0.00083 -0.00592 1.88591 A13 1.90513 -0.00007 0.00219 -0.00008 0.00616 1.91129 A14 1.90925 0.00025 0.00190 0.00323 0.00703 1.91628 A15 1.84334 0.00002 -0.00361 0.01040 0.00534 1.84868 A16 2.00636 0.00000 -0.00315 -0.02382 -0.03751 1.96885 A17 1.90927 0.00025 0.00191 0.00320 0.00700 1.91627 A18 1.90510 -0.00006 0.00219 -0.00002 0.00622 1.91132 A19 1.89183 -0.00034 -0.00973 0.00075 -0.00597 1.88585 A20 1.90095 0.00015 0.01210 0.01235 0.02791 1.92885 A21 1.84333 0.00002 -0.00361 0.01043 0.00535 1.84869 A22 2.14418 0.00004 -0.00256 -0.01360 -0.02218 2.12199 A23 2.12989 0.00016 0.00118 0.00475 0.00890 2.13879 A24 2.00903 -0.00020 0.00119 0.00866 0.01275 2.02178 D1 -0.10472 -0.00011 -0.01639 -0.08363 -0.09965 -0.20437 D2 3.03060 0.00001 -0.01062 -0.08424 -0.09492 2.93568 D3 3.03064 0.00001 -0.01056 -0.08442 -0.09504 2.93560 D4 -0.11722 0.00013 -0.00478 -0.08504 -0.09031 -0.20753 D5 -0.01699 0.00003 -0.00136 -0.01175 -0.01358 -0.03058 D6 3.13941 0.00009 0.00694 0.00508 0.01106 -3.13272 D7 3.13119 -0.00009 -0.00752 -0.01093 -0.01846 3.11273 D8 0.00440 -0.00003 0.00078 0.00590 0.00618 0.01058 D9 -0.01692 0.00003 -0.00158 -0.01125 -0.01330 -0.03022 D10 3.13946 0.00009 0.00673 0.00558 0.01135 -3.13237 D11 3.13130 -0.00009 -0.00768 -0.01061 -0.01831 3.11299 D12 0.00450 -0.00003 0.00062 0.00621 0.00634 0.01084 D13 0.23547 -0.00006 0.03471 0.17963 0.21285 0.44832 D14 2.37916 -0.00004 0.04492 0.17220 0.21532 2.59448 D15 -1.90659 -0.00013 0.04157 0.19130 0.23318 -1.67341 D16 -2.91997 -0.00012 0.02694 0.16386 0.18976 -2.73021 D17 -0.77628 -0.00009 0.03716 0.15643 0.19223 -0.58405 D18 1.22116 -0.00018 0.03380 0.17554 0.21008 1.43124 D19 -0.32673 -0.00001 -0.04910 -0.25075 -0.29885 -0.62558 D20 1.80597 -0.00027 -0.06247 -0.26418 -0.32719 1.47877 D21 -2.46816 -0.00015 -0.06452 -0.25000 -0.31337 -2.78153 D22 -2.46817 -0.00015 -0.06455 -0.24989 -0.31329 -2.78146 D23 -0.33547 -0.00041 -0.07793 -0.26332 -0.34164 -0.67711 D24 1.67358 -0.00029 -0.07998 -0.24913 -0.32781 1.34577 D25 1.80595 -0.00027 -0.06251 -0.26404 -0.32708 1.47887 D26 -2.34454 -0.00053 -0.07589 -0.27747 -0.35543 -2.69997 D27 -0.33549 -0.00041 -0.07794 -0.26328 -0.34160 -0.67709 D28 0.23554 -0.00007 0.03450 0.18011 0.21311 0.44865 D29 -2.91992 -0.00012 0.02674 0.16434 0.19003 -2.72989 D30 -1.90655 -0.00013 0.04133 0.19190 0.23354 -1.67301 D31 1.22119 -0.00018 0.03357 0.17613 0.21045 1.43164 D32 2.37920 -0.00004 0.04469 0.17279 0.21567 2.59487 D33 -0.77625 -0.00009 0.03692 0.15701 0.19258 -0.58367 Item Value Threshold Converged? Maximum Force 0.002364 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.483289 0.001800 NO RMS Displacement 0.145328 0.001200 NO Predicted change in Energy=-8.357447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011834 -0.918513 -0.112599 2 6 0 -1.565060 -0.918369 0.137045 3 6 0 -0.869214 0.234394 0.136276 4 6 0 -1.531845 1.556305 -0.156231 5 6 0 -3.044900 1.556553 0.177375 6 6 0 -3.707590 0.234309 -0.113578 7 1 0 -3.192888 1.786429 1.255818 8 1 0 -3.546228 2.372732 -0.378861 9 1 0 -1.030477 2.373079 0.399107 10 1 0 -1.383827 1.784985 -1.234919 11 1 0 0.202246 0.270012 0.308828 12 1 0 -4.778993 0.269802 -0.286489 13 1 0 -3.482111 -1.880969 -0.294750 14 1 0 -1.094848 -1.880596 0.320576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468154 0.000000 3 C 2.445803 1.346502 0.000000 4 C 2.883920 2.492213 1.507345 0.000000 5 C 2.492214 2.883885 2.546253 1.549396 0.000000 6 C 1.346505 2.445795 2.849352 2.546244 1.507362 7 H 3.036784 3.349240 3.010257 2.192237 1.112557 8 H 3.344961 3.875892 3.464717 2.184916 1.107644 9 H 3.875847 3.344859 2.160800 1.107650 2.184898 10 H 3.349464 3.036981 2.132916 1.112552 2.192241 11 H 3.452608 2.136616 1.085849 2.208597 3.495201 12 H 2.136628 3.452607 3.932729 3.495143 2.208614 13 H 1.086583 2.188180 3.389362 3.954438 3.497229 14 H 2.188168 1.086583 2.134962 3.497228 3.954391 6 7 8 9 10 6 C 0.000000 7 H 2.132895 0.000000 8 H 2.160849 1.772223 0.000000 9 H 3.464695 2.398777 2.633294 0.000000 10 H 3.010295 3.078388 2.398804 1.772216 0.000000 11 H 3.932750 3.837088 4.352632 2.439395 2.682149 12 H 1.085846 2.682275 2.439377 4.352607 3.836985 13 H 2.134963 3.992208 4.255016 4.958716 4.327347 14 H 3.389357 4.327069 4.958758 4.254886 3.992437 11 12 13 14 11 H 0.000000 12 H 5.016686 0.000000 13 H 4.308771 2.511531 0.000000 14 H 2.511514 4.308789 2.465290 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272290 0.728489 0.088668 2 6 0 1.272027 -0.728907 -0.088737 3 6 0 0.119126 -1.423666 -0.054140 4 6 0 -1.202847 -0.747095 0.204178 5 6 0 -1.202578 0.747502 -0.204241 6 6 0 0.119605 1.423622 0.054285 7 1 0 -1.431716 0.841726 -1.288861 8 1 0 -2.019024 1.275999 0.325837 9 1 0 -2.019353 -1.275320 -0.326090 10 1 0 -1.432265 -0.841262 1.288739 11 1 0 0.083412 -2.502374 -0.173232 12 1 0 0.084209 2.502302 0.173691 13 1 0 2.234719 1.207083 0.247855 14 1 0 2.234282 -1.207821 -0.248021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0505734 4.9902689 2.6414953 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7422826689 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of diene ex 2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007113 0.000005 0.000137 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.312348994614E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0016 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 -0.000135876 0.005079469 0.000573796 2 6 0.000133072 0.005069081 -0.000580870 3 6 -0.005140799 -0.001366212 -0.001366454 4 6 -0.003156080 -0.002658673 0.002378796 5 6 0.003154133 -0.002675040 -0.002377515 6 6 0.005144113 -0.001358660 0.001372472 7 1 0.000638208 -0.000328417 -0.000877187 8 1 0.000650435 -0.000740357 0.000158293 9 1 -0.000650230 -0.000738513 -0.000158630 10 1 -0.000638167 -0.000329377 0.000875709 11 1 -0.000170401 0.000023071 0.000110492 12 1 0.000169605 0.000021807 -0.000105244 13 1 0.000174377 0.000000972 -0.000034007 14 1 -0.000172390 0.000000848 0.000030350 ------------------------------------------------------------------- Cartesian Forces: Max 0.005144113 RMS 0.001968192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006768710 RMS 0.001563979 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.74D-04 DEPred=-8.36D-04 R= 2.08D-01 Trust test= 2.08D-01 RLast= 1.24D+00 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00490 0.00902 0.01785 0.02180 Eigenvalues --- 0.02794 0.02935 0.03423 0.03734 0.03869 Eigenvalues --- 0.04071 0.10221 0.10753 0.10777 0.10875 Eigenvalues --- 0.11023 0.11126 0.11320 0.12512 0.15763 Eigenvalues --- 0.16257 0.16623 0.27366 0.27673 0.29058 Eigenvalues --- 0.29081 0.29162 0.29345 0.31175 0.32152 Eigenvalues --- 0.48692 0.52477 0.56025 0.60902 0.66951 Eigenvalues --- 3.51310 RFO step: Lambda=-6.63135632D-05 EMin= 6.64778762D-04 Quartic linear search produced a step of -0.30262. Iteration 1 RMS(Cart)= 0.03887346 RMS(Int)= 0.00100761 Iteration 2 RMS(Cart)= 0.00093289 RMS(Int)= 0.00067283 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00067283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77441 -0.00334 -0.00198 -0.00300 -0.00557 2.76884 R2 2.54453 -0.00602 -0.00308 -0.00299 -0.00639 2.53814 R3 2.05334 -0.00007 0.00065 -0.00025 0.00040 2.05375 R4 2.54452 -0.00602 -0.00308 -0.00298 -0.00638 2.53814 R5 2.05335 -0.00007 0.00065 -0.00025 0.00040 2.05375 R6 2.84847 -0.00441 -0.00224 -0.00179 -0.00380 2.84467 R7 2.05196 -0.00015 0.00122 -0.00047 0.00075 2.05271 R8 2.92793 -0.00677 -0.00553 0.00241 -0.00247 2.92546 R9 2.09315 -0.00092 0.00254 -0.00410 -0.00157 2.09159 R10 2.10242 -0.00100 0.00029 -0.00341 -0.00312 2.09930 R11 2.84850 -0.00442 -0.00226 -0.00176 -0.00379 2.84472 R12 2.10243 -0.00100 0.00029 -0.00342 -0.00313 2.09930 R13 2.09314 -0.00092 0.00254 -0.00410 -0.00156 2.09158 R14 2.05195 -0.00015 0.00122 -0.00047 0.00075 2.05270 A1 2.10508 -0.00012 0.00132 0.00017 0.00221 2.10730 A2 2.04327 -0.00010 -0.00157 0.00035 -0.00158 2.04169 A3 2.13483 0.00021 0.00025 -0.00051 -0.00063 2.13420 A4 2.10510 -0.00012 0.00131 0.00016 0.00220 2.10730 A5 2.04325 -0.00009 -0.00157 0.00036 -0.00156 2.04169 A6 2.13483 0.00021 0.00025 -0.00052 -0.00064 2.13419 A7 2.12202 0.00007 0.00671 -0.00060 0.00765 2.12967 A8 2.13877 -0.00002 -0.00268 0.00042 -0.00302 2.13575 A9 2.02178 -0.00004 -0.00386 0.00014 -0.00445 2.01732 A10 1.96888 0.00012 0.01134 -0.00267 0.01142 1.98029 A11 1.92880 0.00013 -0.00843 0.00172 -0.00757 1.92123 A12 1.88591 0.00007 0.00179 -0.00041 0.00060 1.88650 A13 1.91129 -0.00018 -0.00186 -0.00064 -0.00354 1.90775 A14 1.91628 -0.00040 -0.00213 -0.00180 -0.00437 1.91191 A15 1.84868 0.00027 -0.00162 0.00421 0.00297 1.85164 A16 1.96885 0.00013 0.01135 -0.00265 0.01144 1.98029 A17 1.91627 -0.00040 -0.00212 -0.00181 -0.00437 1.91190 A18 1.91132 -0.00018 -0.00188 -0.00063 -0.00355 1.90777 A19 1.88585 0.00007 0.00181 -0.00040 0.00063 1.88648 A20 1.92885 0.00012 -0.00845 0.00169 -0.00761 1.92124 A21 1.84869 0.00027 -0.00162 0.00422 0.00296 1.85165 A22 2.12199 0.00007 0.00671 -0.00060 0.00766 2.12965 A23 2.13879 -0.00002 -0.00269 0.00042 -0.00302 2.13577 A24 2.02178 -0.00004 -0.00386 0.00014 -0.00446 2.01733 D1 -0.20437 0.00010 0.03016 -0.00495 0.02511 -0.17926 D2 2.93568 0.00004 0.02872 -0.00441 0.02433 2.96001 D3 2.93560 0.00004 0.02876 -0.00442 0.02436 2.95995 D4 -0.20753 -0.00001 0.02733 -0.00388 0.02357 -0.18396 D5 -0.03058 0.00007 0.00411 0.00033 0.00457 -0.02601 D6 -3.13272 -0.00005 -0.00335 0.00158 -0.00151 -3.13423 D7 3.11273 0.00013 0.00559 -0.00023 0.00536 3.11809 D8 0.01058 0.00001 -0.00187 0.00103 -0.00071 0.00987 D9 -0.03022 0.00006 0.00403 0.00020 0.00436 -0.02586 D10 -3.13237 -0.00006 -0.00343 0.00148 -0.00170 -3.13408 D11 3.11299 0.00012 0.00554 -0.00037 0.00518 3.11817 D12 0.01084 0.00001 -0.00192 0.00091 -0.00088 0.00996 D13 0.44832 -0.00015 -0.06441 0.00718 -0.05688 0.39144 D14 2.59448 -0.00021 -0.06516 0.00572 -0.05897 2.53551 D15 -1.67341 0.00023 -0.07057 0.01145 -0.05916 -1.73257 D16 -2.73021 -0.00004 -0.05743 0.00600 -0.05120 -2.78141 D17 -0.58405 -0.00010 -0.05817 0.00453 -0.05329 -0.63734 D18 1.43124 0.00034 -0.06358 0.01026 -0.05347 1.37777 D19 -0.62558 0.00024 0.09044 -0.01020 0.08009 -0.54549 D20 1.47877 0.00013 0.09902 -0.01375 0.08546 1.56423 D21 -2.78153 0.00013 0.09483 -0.01005 0.08454 -2.69700 D22 -2.78146 0.00013 0.09481 -0.01007 0.08449 -2.69697 D23 -0.67711 0.00001 0.10339 -0.01362 0.08986 -0.58725 D24 1.34577 0.00001 0.09920 -0.00993 0.08894 1.43471 D25 1.47887 0.00013 0.09898 -0.01376 0.08540 1.56427 D26 -2.69997 0.00002 0.10756 -0.01731 0.09077 -2.60919 D27 -0.67709 0.00001 0.10338 -0.01362 0.08985 -0.58724 D28 0.44865 -0.00015 -0.06449 0.00707 -0.05707 0.39158 D29 -2.72989 -0.00004 -0.05751 0.00590 -0.05137 -2.78126 D30 -1.67301 0.00022 -0.07067 0.01133 -0.05939 -1.73240 D31 1.43164 0.00034 -0.06369 0.01016 -0.05369 1.37795 D32 2.59487 -0.00021 -0.06527 0.00560 -0.05919 2.53568 D33 -0.58367 -0.00010 -0.05828 0.00443 -0.05349 -0.63716 Item Value Threshold Converged? Maximum Force 0.006769 0.000450 NO RMS Force 0.001564 0.000300 NO Maximum Displacement 0.134993 0.001800 NO RMS Displacement 0.038838 0.001200 NO Predicted change in Energy=-1.429435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.013010 -0.921011 -0.096028 2 6 0 -1.563876 -0.920901 0.120415 3 6 0 -0.869597 0.228864 0.118833 4 6 0 -1.528095 1.558559 -0.134796 5 6 0 -3.048640 1.558787 0.155934 6 6 0 -3.707224 0.228795 -0.096039 7 1 0 -3.223964 1.834839 1.217612 8 1 0 -3.537013 2.345567 -0.450296 9 1 0 -1.039686 2.346054 0.470483 10 1 0 -1.352740 1.833314 -1.196803 11 1 0 0.205698 0.259111 0.269677 12 1 0 -4.782493 0.258926 -0.247061 13 1 0 -3.487543 -1.885526 -0.256205 14 1 0 -1.089387 -1.885224 0.281872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465209 0.000000 3 C 2.441844 1.343125 0.000000 4 C 2.890458 2.492817 1.505336 0.000000 5 C 2.492821 2.890439 2.553097 1.548089 0.000000 6 C 1.343125 2.441842 2.845751 2.553111 1.505358 7 H 3.060206 3.399094 3.054426 2.186621 1.110902 8 H 3.327254 3.858600 3.452456 2.180522 1.106818 9 H 3.858582 3.327208 2.152924 1.106821 2.180511 10 H 3.399193 3.060284 2.130395 1.110900 2.186628 11 H 3.447682 2.132158 1.086245 2.204134 3.506111 12 H 2.132166 3.447684 3.930081 3.506102 2.204153 13 H 1.086797 2.184683 3.385992 3.964329 3.496540 14 H 2.184684 1.086797 2.131726 3.496530 3.964309 6 7 8 9 10 6 C 0.000000 7 H 2.130398 0.000000 8 H 2.152951 1.772219 0.000000 9 H 3.452462 2.364448 2.661669 0.000000 10 H 3.054466 3.054650 2.364472 1.772215 0.000000 11 H 3.930092 3.891540 4.345061 2.438572 2.656578 12 H 1.086241 2.656648 2.438564 4.345064 3.891519 13 H 2.131728 4.010328 4.235832 4.942302 4.389976 14 H 3.385995 4.389863 4.942321 4.235771 4.010406 11 12 13 14 11 H 0.000000 12 H 5.014885 0.000000 13 H 4.303028 2.505125 0.000000 14 H 2.505107 4.303043 2.457780 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273473 0.728307 0.077424 2 6 0 1.273240 -0.728693 -0.077457 3 6 0 0.123348 -1.422106 -0.047226 4 6 0 -1.206391 -0.753252 0.177419 5 6 0 -1.206155 0.753617 -0.177443 6 6 0 0.123794 1.422075 0.047284 7 1 0 -1.481488 0.883866 -1.245773 8 1 0 -1.993238 1.267346 0.407047 9 1 0 -1.993583 -1.266735 -0.407148 10 1 0 -1.481865 -0.883434 1.245720 11 1 0 0.093004 -2.502819 -0.152418 12 1 0 0.093761 2.502780 0.152615 13 1 0 2.237971 1.209049 0.217992 14 1 0 2.237581 -1.209743 -0.218045 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0619342 4.9917679 2.6326464 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7722338589 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of diene ex 2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002061 -0.000004 -0.000007 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.311120341841E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0016 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 0.000039286 0.001603733 0.000130556 2 6 -0.000039830 0.001601818 -0.000133562 3 6 -0.002494053 0.001041336 -0.000675292 4 6 -0.003012760 -0.002539599 0.001620104 5 6 0.003006551 -0.002553204 -0.001618221 6 6 0.002501542 0.001053299 0.000676149 7 1 0.000115786 -0.000121946 -0.000012386 8 1 0.000189113 0.000132112 0.000090464 9 1 -0.000188759 0.000132902 -0.000091173 10 1 -0.000116345 -0.000122235 0.000011404 11 1 0.000165677 0.000108946 0.000070146 12 1 -0.000166225 0.000108692 -0.000067816 13 1 -0.000014995 -0.000222827 -0.000015653 14 1 0.000015011 -0.000223026 0.000015280 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012760 RMS 0.001169629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004570605 RMS 0.000809038 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 6 DE= -1.23D-04 DEPred=-1.43D-04 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 1.4270D+00 9.8633D-01 Trust test= 8.60D-01 RLast= 3.29D-01 DXMaxT set to 9.86D-01 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00490 0.00901 0.01824 0.02181 Eigenvalues --- 0.02799 0.02935 0.03424 0.03598 0.03871 Eigenvalues --- 0.03938 0.10167 0.10545 0.10787 0.10814 Eigenvalues --- 0.11028 0.11127 0.11340 0.12521 0.15779 Eigenvalues --- 0.16422 0.16830 0.27336 0.27379 0.28129 Eigenvalues --- 0.29085 0.29162 0.29346 0.29668 0.31190 Eigenvalues --- 0.40569 0.51100 0.52606 0.60945 0.63130 Eigenvalues --- 0.68498 RFO step: Lambda=-1.22649153D-04 EMin= 9.74667698D-04 Quartic linear search produced a step of 0.12867. Iteration 1 RMS(Cart)= 0.00982595 RMS(Int)= 0.00006309 Iteration 2 RMS(Cart)= 0.00005550 RMS(Int)= 0.00003523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76884 -0.00121 -0.00072 -0.00068 -0.00137 2.76747 R2 2.53814 -0.00179 -0.00082 -0.00127 -0.00208 2.53606 R3 2.05375 0.00021 0.00005 0.00076 0.00081 2.05456 R4 2.53814 -0.00179 -0.00082 -0.00127 -0.00208 2.53606 R5 2.05375 0.00021 0.00005 0.00076 0.00081 2.05456 R6 2.84467 -0.00284 -0.00049 -0.00711 -0.00761 2.83706 R7 2.05271 0.00018 0.00010 0.00133 0.00143 2.05413 R8 2.92546 -0.00457 -0.00032 -0.01216 -0.01250 2.91296 R9 2.09159 -0.00004 -0.00020 0.00029 0.00009 2.09168 R10 2.09930 -0.00006 -0.00040 0.00188 0.00148 2.10078 R11 2.84472 -0.00285 -0.00049 -0.00714 -0.00764 2.83707 R12 2.09930 -0.00006 -0.00040 0.00188 0.00148 2.10078 R13 2.09158 -0.00004 -0.00020 0.00030 0.00010 2.09168 R14 2.05270 0.00018 0.00010 0.00134 0.00143 2.05413 A1 2.10730 -0.00044 0.00028 -0.00223 -0.00198 2.10532 A2 2.04169 0.00013 -0.00020 0.00049 0.00031 2.04200 A3 2.13420 0.00031 -0.00008 0.00174 0.00167 2.13587 A4 2.10730 -0.00044 0.00028 -0.00223 -0.00198 2.10532 A5 2.04169 0.00013 -0.00020 0.00049 0.00031 2.04200 A6 2.13419 0.00031 -0.00008 0.00174 0.00168 2.13587 A7 2.12967 0.00007 0.00098 -0.00216 -0.00125 2.12842 A8 2.13575 0.00007 -0.00039 0.00081 0.00046 2.13621 A9 2.01732 -0.00013 -0.00057 0.00129 0.00075 2.01807 A10 1.98029 0.00040 0.00147 -0.00200 -0.00068 1.97961 A11 1.92123 0.00000 -0.00097 0.00584 0.00490 1.92613 A12 1.88650 -0.00008 0.00008 -0.00309 -0.00296 1.88354 A13 1.90775 -0.00025 -0.00046 0.00129 0.00089 1.90864 A14 1.91191 -0.00018 -0.00056 0.00128 0.00074 1.91265 A15 1.85164 0.00009 0.00038 -0.00349 -0.00312 1.84852 A16 1.98029 0.00040 0.00147 -0.00200 -0.00068 1.97961 A17 1.91190 -0.00018 -0.00056 0.00129 0.00075 1.91265 A18 1.90777 -0.00025 -0.00046 0.00128 0.00087 1.90864 A19 1.88648 -0.00008 0.00008 -0.00307 -0.00294 1.88354 A20 1.92124 0.00000 -0.00098 0.00582 0.00488 1.92612 A21 1.85165 0.00009 0.00038 -0.00349 -0.00313 1.84852 A22 2.12965 0.00007 0.00099 -0.00214 -0.00123 2.12842 A23 2.13577 0.00007 -0.00039 0.00079 0.00044 2.13621 A24 2.01733 -0.00014 -0.00057 0.00128 0.00074 2.01807 D1 -0.17926 0.00012 0.00323 -0.00747 -0.00422 -0.18348 D2 2.96001 0.00008 0.00313 -0.00600 -0.00286 2.95715 D3 2.95995 0.00008 0.00313 -0.00595 -0.00280 2.95715 D4 -0.18396 0.00005 0.00303 -0.00448 -0.00145 -0.18541 D5 -0.02601 0.00006 0.00059 -0.00151 -0.00092 -0.02692 D6 -3.13423 -0.00002 -0.00019 0.00084 0.00063 -3.13360 D7 3.11809 0.00009 0.00069 -0.00311 -0.00240 3.11569 D8 0.00987 0.00002 -0.00009 -0.00076 -0.00085 0.00902 D9 -0.02586 0.00006 0.00056 -0.00165 -0.00109 -0.02695 D10 -3.13408 -0.00002 -0.00022 0.00069 0.00046 -3.13362 D11 3.11817 0.00009 0.00067 -0.00320 -0.00251 3.11566 D12 0.00996 0.00002 -0.00011 -0.00086 -0.00097 0.00899 D13 0.39144 -0.00003 -0.00732 0.01881 0.01147 0.40291 D14 2.53551 -0.00007 -0.00759 0.02346 0.01584 2.55135 D15 -1.73257 -0.00001 -0.00761 0.02069 0.01307 -1.71949 D16 -2.78141 0.00004 -0.00659 0.01662 0.01002 -2.77139 D17 -0.63734 0.00000 -0.00686 0.02126 0.01439 -0.62295 D18 1.37777 0.00006 -0.00688 0.01850 0.01162 1.38939 D19 -0.54549 -0.00005 0.01031 -0.02655 -0.01625 -0.56174 D20 1.56423 -0.00001 0.01100 -0.03090 -0.01992 1.54431 D21 -2.69700 -0.00014 0.01088 -0.03365 -0.02277 -2.71976 D22 -2.69697 -0.00014 0.01087 -0.03368 -0.02280 -2.71977 D23 -0.58725 -0.00010 0.01156 -0.03803 -0.02648 -0.61373 D24 1.43471 -0.00023 0.01144 -0.04078 -0.02932 1.40539 D25 1.56427 -0.00001 0.01099 -0.03094 -0.01997 1.54431 D26 -2.60919 0.00003 0.01168 -0.03529 -0.02364 -2.63284 D27 -0.58724 -0.00010 0.01156 -0.03804 -0.02648 -0.61372 D28 0.39158 -0.00003 -0.00734 0.01868 0.01131 0.40288 D29 -2.78126 0.00004 -0.00661 0.01647 0.00985 -2.77141 D30 -1.73240 -0.00001 -0.00764 0.02053 0.01288 -1.71952 D31 1.37795 0.00006 -0.00691 0.01832 0.01142 1.38937 D32 2.53568 -0.00007 -0.00762 0.02329 0.01565 2.55132 D33 -0.63716 0.00000 -0.00688 0.02109 0.01419 -0.62297 Item Value Threshold Converged? Maximum Force 0.004571 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.032155 0.001800 NO RMS Displacement 0.009834 0.001200 NO Predicted change in Energy=-6.486137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012096 -0.918522 -0.099625 2 6 0 -1.564778 -0.918417 0.123943 3 6 0 -0.872944 0.231540 0.123027 4 6 0 -1.532032 1.554998 -0.137721 5 6 0 -3.044703 1.555233 0.158863 6 6 0 -3.703869 0.231470 -0.100171 7 1 0 -3.215377 1.819491 1.225107 8 1 0 -3.534559 2.351769 -0.433363 9 1 0 -1.042135 2.352278 0.453467 10 1 0 -1.361342 1.817861 -1.204309 11 1 0 0.202361 0.264385 0.278622 12 1 0 -4.779174 0.264175 -0.255786 13 1 0 -3.486199 -1.883198 -0.262985 14 1 0 -1.090723 -1.882909 0.288527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464484 0.000000 3 C 2.438890 1.342027 0.000000 4 C 2.882766 2.487432 1.501308 0.000000 5 C 2.487437 2.882767 2.543617 1.541472 0.000000 6 C 1.342025 2.438889 2.839710 2.543621 1.501315 7 H 3.048434 3.381299 3.036966 2.181951 1.111683 8 H 3.328536 3.858075 3.448063 2.175400 1.106869 9 H 3.858081 3.328542 2.152986 1.106869 2.175397 10 H 3.381287 3.048419 2.125269 1.111684 2.181952 11 H 3.446022 2.132070 1.087000 2.201622 3.496291 12 H 2.132071 3.446021 3.924691 3.496297 2.201625 13 H 1.087226 2.184577 3.383818 3.956722 3.492232 14 H 2.184577 1.087226 2.132068 3.492226 3.956725 6 7 8 9 10 6 C 0.000000 7 H 2.125275 0.000000 8 H 2.152986 1.770796 0.000000 9 H 3.448068 2.366913 2.645496 0.000000 10 H 3.036970 3.056062 2.366915 1.770796 0.000000 11 H 3.924690 3.872354 4.339201 2.436932 2.656603 12 H 1.086999 2.656598 2.436934 4.339202 3.872365 13 H 2.132068 3.999709 4.238669 4.942268 4.370234 14 H 3.383817 4.370252 4.942262 4.238677 3.999687 11 12 13 14 11 H 0.000000 12 H 5.010118 0.000000 13 H 4.302432 2.506602 0.000000 14 H 2.506599 4.302432 2.458143 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271251 0.727882 0.079533 2 6 0 1.271218 -0.727938 -0.079529 3 6 0 0.121226 -1.419024 -0.048624 4 6 0 -1.202365 -0.748977 0.181742 5 6 0 -1.202336 0.749028 -0.181737 6 6 0 0.121294 1.419021 0.048613 7 1 0 -1.465902 0.872181 -1.254680 8 1 0 -1.999226 1.264722 0.387634 9 1 0 -1.999291 -1.264632 -0.387615 10 1 0 -1.465921 -0.872118 1.254690 11 1 0 0.088427 -2.500178 -0.156325 12 1 0 0.088542 2.500178 0.156292 13 1 0 2.235847 1.208752 0.222293 14 1 0 2.235792 -1.208856 -0.222276 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0824789 5.0099504 2.6451495 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9119877528 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of diene ex 2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000536 -0.000003 -0.000066 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310484501958E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0016 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 -0.000021848 -0.000299238 0.000108632 2 6 0.000022730 -0.000298540 -0.000108707 3 6 0.000305756 0.000060322 0.000033820 4 6 -0.000591334 0.000028273 0.000101606 5 6 0.000589427 0.000024682 -0.000101823 6 6 -0.000304609 0.000064458 -0.000033453 7 1 0.000072880 0.000113745 0.000182505 8 1 -0.000136955 0.000145525 -0.000115197 9 1 0.000137184 0.000145526 0.000115008 10 1 -0.000073024 0.000113665 -0.000182715 11 1 -0.000013858 -0.000029829 0.000076118 12 1 0.000013863 -0.000029873 -0.000076436 13 1 0.000029087 -0.000019379 -0.000042835 14 1 -0.000029299 -0.000019336 0.000043479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591334 RMS 0.000179179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356452 RMS 0.000109432 Search for a local minimum. Step number 7 out of a maximum of 81 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 5 6 7 DE= -6.36D-05 DEPred=-6.49D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 1.6588D+00 2.5691D-01 Trust test= 9.80D-01 RLast= 8.56D-02 DXMaxT set to 9.86D-01 ITU= 1 1 0 0 1 1 0 Eigenvalues --- 0.00097 0.00490 0.00901 0.01833 0.02180 Eigenvalues --- 0.02805 0.02935 0.03424 0.03529 0.03871 Eigenvalues --- 0.03918 0.10112 0.10514 0.10786 0.10833 Eigenvalues --- 0.11027 0.11126 0.11326 0.12521 0.15776 Eigenvalues --- 0.16405 0.16780 0.26411 0.27376 0.27943 Eigenvalues --- 0.29087 0.29162 0.29345 0.29423 0.31186 Eigenvalues --- 0.41161 0.50650 0.52580 0.60937 0.64067 Eigenvalues --- 0.71456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.33682994D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99175 0.00825 Iteration 1 RMS(Cart)= 0.00279337 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76747 0.00010 0.00001 0.00034 0.00036 2.76783 R2 2.53606 0.00033 0.00002 0.00052 0.00054 2.53660 R3 2.05456 0.00001 -0.00001 -0.00004 -0.00004 2.05452 R4 2.53606 0.00033 0.00002 0.00052 0.00054 2.53660 R5 2.05456 0.00001 -0.00001 -0.00004 -0.00004 2.05452 R6 2.83706 0.00034 0.00006 0.00031 0.00037 2.83743 R7 2.05413 0.00000 -0.00001 -0.00013 -0.00014 2.05399 R8 2.91296 -0.00036 0.00010 -0.00098 -0.00087 2.91209 R9 2.09168 0.00023 0.00000 0.00069 0.00069 2.09237 R10 2.10078 0.00019 -0.00001 0.00067 0.00066 2.10144 R11 2.83707 0.00034 0.00006 0.00030 0.00036 2.83743 R12 2.10078 0.00019 -0.00001 0.00067 0.00066 2.10144 R13 2.09168 0.00023 0.00000 0.00069 0.00069 2.09237 R14 2.05413 0.00000 -0.00001 -0.00013 -0.00014 2.05399 A1 2.10532 -0.00005 0.00002 -0.00022 -0.00020 2.10511 A2 2.04200 -0.00001 0.00000 -0.00010 -0.00011 2.04189 A3 2.13587 0.00006 -0.00001 0.00032 0.00031 2.13618 A4 2.10532 -0.00005 0.00002 -0.00022 -0.00020 2.10511 A5 2.04200 -0.00001 0.00000 -0.00011 -0.00011 2.04189 A6 2.13587 0.00006 -0.00001 0.00032 0.00031 2.13618 A7 2.12842 0.00000 0.00001 -0.00056 -0.00055 2.12787 A8 2.13621 -0.00004 0.00000 -0.00005 -0.00005 2.13615 A9 2.01807 0.00004 -0.00001 0.00064 0.00064 2.01871 A10 1.97961 0.00005 0.00001 -0.00057 -0.00057 1.97905 A11 1.92613 -0.00003 -0.00004 -0.00001 -0.00005 1.92608 A12 1.88354 0.00005 0.00002 0.00051 0.00054 1.88408 A13 1.90864 0.00000 -0.00001 0.00065 0.00064 1.90928 A14 1.91265 -0.00008 -0.00001 -0.00026 -0.00027 1.91238 A15 1.84852 0.00001 0.00003 -0.00031 -0.00029 1.84823 A16 1.97961 0.00005 0.00001 -0.00057 -0.00057 1.97905 A17 1.91265 -0.00008 -0.00001 -0.00026 -0.00027 1.91238 A18 1.90864 0.00000 -0.00001 0.00064 0.00064 1.90928 A19 1.88354 0.00005 0.00002 0.00051 0.00054 1.88408 A20 1.92612 -0.00003 -0.00004 0.00000 -0.00004 1.92608 A21 1.84852 0.00001 0.00003 -0.00031 -0.00029 1.84823 A22 2.12842 0.00000 0.00001 -0.00056 -0.00055 2.12787 A23 2.13621 -0.00004 0.00000 -0.00005 -0.00005 2.13616 A24 2.01807 0.00004 -0.00001 0.00064 0.00064 2.01871 D1 -0.18348 0.00003 0.00003 -0.00160 -0.00156 -0.18504 D2 2.95715 0.00000 0.00002 -0.00261 -0.00259 2.95456 D3 2.95715 0.00001 0.00002 -0.00261 -0.00259 2.95456 D4 -0.18541 -0.00002 0.00001 -0.00363 -0.00361 -0.18902 D5 -0.02692 0.00001 0.00001 -0.00030 -0.00029 -0.02721 D6 -3.13360 -0.00001 -0.00001 -0.00152 -0.00152 -3.13512 D7 3.11569 0.00004 0.00002 0.00077 0.00080 3.11648 D8 0.00902 0.00002 0.00001 -0.00045 -0.00044 0.00858 D9 -0.02695 0.00001 0.00001 -0.00027 -0.00026 -0.02721 D10 -3.13362 -0.00001 0.00000 -0.00150 -0.00150 -3.13512 D11 3.11566 0.00004 0.00002 0.00080 0.00082 3.11648 D12 0.00899 0.00002 0.00001 -0.00043 -0.00042 0.00857 D13 0.40291 0.00002 -0.00009 0.00380 0.00371 0.40662 D14 2.55135 0.00003 -0.00013 0.00423 0.00410 2.55545 D15 -1.71949 0.00005 -0.00011 0.00414 0.00404 -1.71546 D16 -2.77139 0.00004 -0.00008 0.00494 0.00486 -2.76653 D17 -0.62295 0.00005 -0.00012 0.00537 0.00525 -0.61770 D18 1.38939 0.00007 -0.00010 0.00528 0.00519 1.39458 D19 -0.56174 -0.00001 0.00013 -0.00537 -0.00524 -0.56697 D20 1.54431 0.00003 0.00016 -0.00529 -0.00512 1.53919 D21 -2.71976 0.00000 0.00019 -0.00545 -0.00526 -2.72502 D22 -2.71977 0.00000 0.00019 -0.00544 -0.00526 -2.72502 D23 -0.61373 0.00004 0.00022 -0.00536 -0.00514 -0.61887 D24 1.40539 0.00000 0.00024 -0.00552 -0.00528 1.40011 D25 1.54431 0.00003 0.00016 -0.00528 -0.00512 1.53919 D26 -2.63284 0.00008 0.00020 -0.00520 -0.00500 -2.63784 D27 -0.61372 0.00004 0.00022 -0.00536 -0.00514 -0.61886 D28 0.40288 0.00002 -0.00009 0.00383 0.00374 0.40662 D29 -2.77141 0.00004 -0.00008 0.00496 0.00488 -2.76653 D30 -1.71952 0.00005 -0.00011 0.00417 0.00406 -1.71546 D31 1.38937 0.00007 -0.00009 0.00530 0.00521 1.39458 D32 2.55132 0.00003 -0.00013 0.00426 0.00413 2.55545 D33 -0.62297 0.00005 -0.00012 0.00539 0.00527 -0.61770 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.008917 0.001800 NO RMS Displacement 0.002794 0.001200 NO Predicted change in Energy=-1.537928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012055 -0.918494 -0.100495 2 6 0 -1.564818 -0.918388 0.124820 3 6 0 -0.872927 0.231867 0.123781 4 6 0 -1.532571 1.554815 -0.139259 5 6 0 -3.044165 1.555050 0.160401 6 6 0 -3.703883 0.231799 -0.100936 7 1 0 -3.212237 1.816872 1.228024 8 1 0 -3.535636 2.353453 -0.428644 9 1 0 -1.041058 2.353950 0.448758 10 1 0 -1.364486 1.815254 -1.207218 11 1 0 0.201917 0.264989 0.281958 12 1 0 -4.778725 0.264777 -0.259154 13 1 0 -3.485582 -1.883041 -0.266118 14 1 0 -1.091343 -1.882747 0.291682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464671 0.000000 3 C 2.439159 1.342312 0.000000 4 C 2.882297 2.487471 1.501503 0.000000 5 C 2.487472 2.882296 2.542917 1.541010 0.000000 6 C 1.342311 2.439159 2.839860 2.542918 1.501505 7 H 3.047501 3.378268 3.033803 2.181608 1.112033 8 H 3.329784 3.859455 3.449104 2.175738 1.107233 9 H 3.859456 3.329784 2.153396 1.107234 2.175737 10 H 3.378269 3.047501 2.126101 1.112033 2.181608 11 H 3.446232 2.132235 1.086925 2.202163 3.495151 12 H 2.132235 3.446232 3.924663 3.495152 2.202164 13 H 1.087203 2.184656 3.383907 3.955907 3.492454 14 H 2.184656 1.087203 2.132484 3.492453 3.955907 6 7 8 9 10 6 C 0.000000 7 H 2.126101 0.000000 8 H 2.153397 1.771174 0.000000 9 H 3.449105 2.368487 2.644382 0.000000 10 H 3.033805 3.056893 2.368487 1.771173 0.000000 11 H 3.924663 3.867793 4.340039 2.436507 2.659809 12 H 1.086925 2.659808 2.436507 4.340039 3.867795 13 H 2.132484 3.999567 4.239907 4.943566 4.366018 14 H 3.383906 4.366017 4.943565 4.239906 3.999565 11 12 13 14 11 H 0.000000 12 H 5.009949 0.000000 13 H 4.302565 2.507068 0.000000 14 H 2.507067 4.302565 2.458358 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271253 0.727933 0.080070 2 6 0 1.271239 -0.727958 -0.080070 3 6 0 0.120957 -1.419095 -0.048724 4 6 0 -1.202135 -0.748300 0.183597 5 6 0 -1.202121 0.748323 -0.183597 6 6 0 0.120986 1.419093 0.048723 7 1 0 -1.463251 0.868316 -1.257855 8 1 0 -2.000885 1.265740 0.382285 9 1 0 -2.000910 -1.265700 -0.382284 10 1 0 -1.463267 -0.868288 1.257855 11 1 0 0.087897 -2.499954 -0.158527 12 1 0 0.087945 2.499953 0.158525 13 1 0 2.235711 1.208408 0.224896 14 1 0 2.235687 -1.208452 -0.224895 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0825222 5.0093251 2.6458205 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9096884887 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of diene ex 2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000192 0.000001 -0.000006 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310464947680E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0016 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 -0.000035934 0.000008422 0.000036348 2 6 0.000036107 0.000008380 -0.000036435 3 6 0.000044279 -0.000160376 0.000049668 4 6 -0.000258354 0.000110553 -0.000005698 5 6 0.000257751 0.000109415 0.000005421 6 6 -0.000043997 -0.000159190 -0.000049237 7 1 0.000045310 0.000034375 0.000021470 8 1 -0.000025738 0.000010790 -0.000025724 9 1 0.000025834 0.000010817 0.000025709 10 1 -0.000045292 0.000034338 -0.000021549 11 1 -0.000012540 -0.000009860 0.000016877 12 1 0.000012557 -0.000009925 -0.000016901 13 1 0.000010502 0.000006119 -0.000011755 14 1 -0.000010485 0.000006142 0.000011808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258354 RMS 0.000074738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213012 RMS 0.000041766 Search for a local minimum. Step number 8 out of a maximum of 81 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 5 6 7 8 DE= -1.96D-06 DEPred=-1.54D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.6588D+00 6.9399D-02 Trust test= 1.27D+00 RLast= 2.31D-02 DXMaxT set to 9.86D-01 ITU= 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00089 0.00490 0.00897 0.01760 0.02180 Eigenvalues --- 0.02660 0.02935 0.03424 0.03577 0.03871 Eigenvalues --- 0.03899 0.09699 0.10304 0.10786 0.10849 Eigenvalues --- 0.11028 0.11126 0.11320 0.12520 0.15775 Eigenvalues --- 0.16446 0.16768 0.26185 0.27375 0.28000 Eigenvalues --- 0.28988 0.29123 0.29162 0.29345 0.31185 Eigenvalues --- 0.41060 0.50061 0.52572 0.56359 0.60936 Eigenvalues --- 0.75655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.96033140D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37265 -0.37080 -0.00185 Iteration 1 RMS(Cart)= 0.00161237 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76783 -0.00001 0.00013 -0.00001 0.00012 2.76795 R2 2.53660 -0.00003 0.00020 -0.00022 -0.00002 2.53658 R3 2.05452 -0.00001 -0.00002 -0.00003 -0.00004 2.05447 R4 2.53660 -0.00003 0.00020 -0.00022 -0.00002 2.53658 R5 2.05452 -0.00001 -0.00002 -0.00003 -0.00004 2.05447 R6 2.83743 0.00017 0.00012 0.00027 0.00040 2.83783 R7 2.05399 -0.00001 -0.00005 -0.00004 -0.00009 2.05390 R8 2.91209 -0.00021 -0.00035 -0.00017 -0.00052 2.91157 R9 2.09237 0.00003 0.00026 -0.00009 0.00017 2.09254 R10 2.10144 0.00002 0.00025 -0.00015 0.00010 2.10154 R11 2.83743 0.00017 0.00012 0.00027 0.00039 2.83783 R12 2.10144 0.00002 0.00025 -0.00015 0.00010 2.10154 R13 2.09237 0.00003 0.00026 -0.00009 0.00017 2.09254 R14 2.05399 -0.00001 -0.00005 -0.00004 -0.00009 2.05390 A1 2.10511 -0.00001 -0.00008 -0.00005 -0.00013 2.10498 A2 2.04189 0.00000 -0.00004 0.00002 -0.00002 2.04187 A3 2.13618 0.00001 0.00012 0.00003 0.00015 2.13633 A4 2.10511 -0.00001 -0.00008 -0.00005 -0.00013 2.10498 A5 2.04189 0.00000 -0.00004 0.00002 -0.00002 2.04187 A6 2.13618 0.00001 0.00012 0.00003 0.00015 2.13633 A7 2.12787 0.00001 -0.00021 -0.00002 -0.00022 2.12765 A8 2.13615 -0.00002 -0.00002 0.00008 0.00006 2.13621 A9 2.01871 0.00001 0.00024 -0.00006 0.00018 2.01888 A10 1.97905 0.00000 -0.00021 -0.00027 -0.00048 1.97857 A11 1.92608 0.00000 -0.00001 -0.00017 -0.00018 1.92591 A12 1.88408 0.00003 0.00020 0.00028 0.00047 1.88456 A13 1.90928 0.00000 0.00024 0.00007 0.00032 1.90960 A14 1.91238 -0.00003 -0.00010 -0.00006 -0.00015 1.91223 A15 1.84823 0.00000 -0.00011 0.00017 0.00006 1.84829 A16 1.97905 0.00000 -0.00021 -0.00027 -0.00048 1.97857 A17 1.91238 -0.00003 -0.00010 -0.00006 -0.00015 1.91223 A18 1.90928 0.00000 0.00024 0.00007 0.00031 1.90960 A19 1.88408 0.00003 0.00019 0.00028 0.00047 1.88456 A20 1.92608 0.00000 -0.00001 -0.00017 -0.00017 1.92591 A21 1.84823 0.00000 -0.00011 0.00017 0.00006 1.84829 A22 2.12787 0.00001 -0.00021 -0.00001 -0.00022 2.12765 A23 2.13616 -0.00002 -0.00002 0.00007 0.00006 2.13621 A24 2.01871 0.00001 0.00024 -0.00006 0.00018 2.01888 D1 -0.18504 0.00000 -0.00059 -0.00052 -0.00110 -0.18614 D2 2.95456 0.00000 -0.00097 -0.00060 -0.00157 2.95299 D3 2.95456 0.00000 -0.00097 -0.00060 -0.00157 2.95299 D4 -0.18902 0.00000 -0.00135 -0.00069 -0.00204 -0.19106 D5 -0.02721 0.00001 -0.00011 0.00002 -0.00009 -0.02730 D6 -3.13512 0.00001 -0.00057 0.00009 -0.00048 -3.13560 D7 3.11648 0.00001 0.00029 0.00011 0.00040 3.11689 D8 0.00858 0.00001 -0.00017 0.00018 0.00002 0.00859 D9 -0.02721 0.00001 -0.00010 0.00001 -0.00009 -0.02730 D10 -3.13512 0.00001 -0.00056 0.00008 -0.00048 -3.13560 D11 3.11648 0.00001 0.00030 0.00010 0.00041 3.11689 D12 0.00857 0.00001 -0.00016 0.00018 0.00002 0.00859 D13 0.40662 0.00002 0.00140 0.00090 0.00230 0.40892 D14 2.55545 0.00001 0.00156 0.00068 0.00223 2.55768 D15 -1.71546 0.00003 0.00153 0.00095 0.00247 -1.71298 D16 -2.76653 0.00001 0.00183 0.00083 0.00266 -2.76387 D17 -0.61770 0.00001 0.00198 0.00061 0.00259 -0.61510 D18 1.39458 0.00003 0.00195 0.00088 0.00283 1.39742 D19 -0.56697 0.00000 -0.00198 -0.00122 -0.00321 -0.57018 D20 1.53919 0.00001 -0.00195 -0.00109 -0.00303 1.53615 D21 -2.72502 0.00000 -0.00200 -0.00087 -0.00287 -2.72790 D22 -2.72502 0.00000 -0.00200 -0.00087 -0.00287 -2.72790 D23 -0.61887 0.00002 -0.00196 -0.00074 -0.00270 -0.62157 D24 1.40011 0.00001 -0.00202 -0.00052 -0.00254 1.39757 D25 1.53919 0.00001 -0.00195 -0.00109 -0.00303 1.53615 D26 -2.63784 0.00003 -0.00191 -0.00095 -0.00286 -2.64070 D27 -0.61886 0.00002 -0.00197 -0.00074 -0.00270 -0.62157 D28 0.40662 0.00002 0.00141 0.00089 0.00230 0.40892 D29 -2.76653 0.00001 0.00184 0.00083 0.00266 -2.76387 D30 -1.71546 0.00003 0.00154 0.00094 0.00247 -1.71298 D31 1.39458 0.00003 0.00196 0.00087 0.00284 1.39742 D32 2.55545 0.00001 0.00157 0.00067 0.00223 2.55768 D33 -0.61770 0.00001 0.00199 0.00060 0.00259 -0.61510 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005055 0.001800 NO RMS Displacement 0.001613 0.001200 NO Predicted change in Energy=-2.849394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011993 -0.918403 -0.101100 2 6 0 -1.564880 -0.918297 0.125424 3 6 0 -0.873045 0.231977 0.124299 4 6 0 -1.532901 1.554765 -0.140211 5 6 0 -3.043836 1.555000 0.161353 6 6 0 -3.703764 0.231910 -0.101455 7 1 0 -3.210291 1.815397 1.229634 8 1 0 -3.536217 2.354236 -0.425969 9 1 0 -1.040477 2.354728 0.446083 10 1 0 -1.366432 1.813779 -1.208826 11 1 0 0.201553 0.265336 0.283751 12 1 0 -4.778361 0.265122 -0.260950 13 1 0 -3.485200 -1.882847 -0.268079 14 1 0 -1.091726 -1.882551 0.293645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464735 0.000000 3 C 2.439113 1.342299 0.000000 4 C 2.881979 2.487492 1.501713 0.000000 5 C 2.487492 2.881979 2.542459 1.540736 0.000000 6 C 1.342299 2.439114 2.839707 2.542459 1.501713 7 H 3.046939 3.376350 3.031782 2.181294 1.112088 8 H 3.330242 3.860009 3.449530 2.175795 1.107322 9 H 3.860009 3.330242 2.153520 1.107322 2.175795 10 H 3.376351 3.046940 2.126676 1.112088 2.181294 11 H 3.446190 2.132215 1.086876 2.202431 3.494391 12 H 2.132215 3.446190 3.924412 3.494391 2.202431 13 H 1.087180 2.184681 3.383754 3.955376 3.492565 14 H 2.184680 1.087180 2.132540 3.492565 3.955375 6 7 8 9 10 6 C 0.000000 7 H 2.126676 0.000000 8 H 2.153520 1.771326 0.000000 9 H 3.449530 2.369162 2.643708 0.000000 10 H 3.031782 3.057108 2.369161 1.771326 0.000000 11 H 3.924412 3.864980 4.340291 2.436093 2.661586 12 H 1.086876 2.661585 2.436093 4.340291 3.864979 13 H 2.132540 3.999466 4.240330 4.944061 4.363396 14 H 3.383754 4.363395 4.944061 4.240330 3.999467 11 12 13 14 11 H 0.000000 12 H 5.009615 0.000000 13 H 4.302482 2.507207 0.000000 14 H 2.507208 4.302482 2.458506 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271189 0.727934 0.080457 2 6 0 1.271189 -0.727935 -0.080457 3 6 0 0.120895 -1.419014 -0.048818 4 6 0 -1.202044 -0.747884 0.184759 5 6 0 -1.202043 0.747885 -0.184759 6 6 0 0.120896 1.419014 0.048818 7 1 0 -1.461748 0.865906 -1.259637 8 1 0 -2.001643 1.266296 0.379203 9 1 0 -2.001644 -1.266294 -0.379204 10 1 0 -1.461750 -0.865904 1.259637 11 1 0 0.087608 -2.499719 -0.159579 12 1 0 0.087611 2.499719 0.159580 13 1 0 2.235539 1.208203 0.226508 14 1 0 2.235538 -1.208205 -0.226509 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831171 5.0090650 2.6464198 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9118103101 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of diene ex 2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 0.000000 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310461817519E-01 A.U. after 9 cycles NFock= 8 Conv=0.30D-08 -V/T= 1.0016 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 0.000008902 0.000010329 0.000002821 2 6 -0.000008947 0.000010288 -0.000002810 3 6 0.000011843 -0.000060792 0.000014756 4 6 -0.000076613 0.000064224 -0.000004034 5 6 0.000076581 0.000064268 0.000003943 6 6 -0.000011802 -0.000060875 -0.000014676 7 1 0.000008456 -0.000001149 -0.000014742 8 1 0.000006334 -0.000014674 0.000005137 9 1 -0.000006332 -0.000014664 -0.000005109 10 1 -0.000008427 -0.000001145 0.000014741 11 1 -0.000001054 0.000000115 -0.000000942 12 1 0.000001049 0.000000119 0.000000950 13 1 0.000000547 0.000001978 0.000001366 14 1 -0.000000536 0.000001978 -0.000001399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076613 RMS 0.000026584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072149 RMS 0.000013508 Search for a local minimum. Step number 9 out of a maximum of 81 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 5 6 7 8 9 DE= -3.13D-07 DEPred=-2.85D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.28D-02 DXMaxT set to 9.86D-01 ITU= 0 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00097 0.00490 0.00901 0.01765 0.02180 Eigenvalues --- 0.02634 0.02935 0.03424 0.03566 0.03871 Eigenvalues --- 0.03898 0.09398 0.10157 0.10786 0.10859 Eigenvalues --- 0.11028 0.11126 0.11396 0.12520 0.15775 Eigenvalues --- 0.16441 0.16761 0.26709 0.27375 0.28015 Eigenvalues --- 0.28942 0.29122 0.29162 0.29345 0.31185 Eigenvalues --- 0.41300 0.46661 0.51696 0.52567 0.60934 Eigenvalues --- 0.75294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.90529235D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22269 -0.29307 0.06870 0.00168 Iteration 1 RMS(Cart)= 0.00016942 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76795 -0.00002 0.00000 -0.00004 -0.00003 2.76791 R2 2.53658 -0.00002 -0.00004 0.00002 -0.00002 2.53656 R3 2.05447 0.00000 -0.00001 0.00001 0.00000 2.05447 R4 2.53658 -0.00002 -0.00004 0.00002 -0.00002 2.53656 R5 2.05447 0.00000 -0.00001 0.00001 0.00000 2.05447 R6 2.83783 0.00005 0.00008 0.00006 0.00014 2.83796 R7 2.05390 0.00000 -0.00001 0.00000 -0.00001 2.05389 R8 2.91157 -0.00007 -0.00003 -0.00015 -0.00018 2.91138 R9 2.09254 -0.00002 -0.00001 -0.00001 -0.00002 2.09251 R10 2.10154 -0.00002 -0.00003 -0.00001 -0.00004 2.10150 R11 2.83783 0.00005 0.00008 0.00006 0.00014 2.83796 R12 2.10154 -0.00002 -0.00003 -0.00001 -0.00004 2.10150 R13 2.09254 -0.00002 -0.00001 -0.00001 -0.00002 2.09251 R14 2.05390 0.00000 -0.00001 0.00000 -0.00001 2.05389 A1 2.10498 0.00000 -0.00001 0.00001 0.00000 2.10499 A2 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A3 2.13633 0.00000 0.00001 -0.00001 0.00000 2.13633 A4 2.10498 0.00000 -0.00001 0.00002 0.00000 2.10499 A5 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A6 2.13633 0.00000 0.00001 -0.00001 0.00000 2.13633 A7 2.12765 0.00000 -0.00001 0.00004 0.00004 2.12768 A8 2.13621 0.00000 0.00002 0.00000 0.00001 2.13623 A9 2.01888 0.00000 -0.00001 -0.00004 -0.00005 2.01884 A10 1.97857 0.00000 -0.00007 0.00011 0.00004 1.97861 A11 1.92591 0.00000 -0.00004 -0.00007 -0.00012 1.92579 A12 1.88456 0.00000 0.00007 -0.00005 0.00003 1.88458 A13 1.90960 0.00000 0.00002 0.00002 0.00005 1.90964 A14 1.91223 0.00000 -0.00002 -0.00001 -0.00002 1.91221 A15 1.84829 0.00000 0.00004 -0.00001 0.00002 1.84831 A16 1.97857 0.00000 -0.00007 0.00011 0.00004 1.97861 A17 1.91223 0.00000 -0.00002 -0.00001 -0.00002 1.91221 A18 1.90960 0.00000 0.00002 0.00002 0.00005 1.90964 A19 1.88456 0.00000 0.00007 -0.00005 0.00003 1.88458 A20 1.92591 0.00000 -0.00004 -0.00007 -0.00012 1.92579 A21 1.84829 0.00000 0.00004 -0.00001 0.00002 1.84831 A22 2.12765 0.00000 -0.00001 0.00005 0.00004 2.12768 A23 2.13621 0.00000 0.00002 0.00000 0.00001 2.13623 A24 2.01888 0.00000 -0.00001 -0.00004 -0.00005 2.01884 D1 -0.18614 0.00000 -0.00013 0.00031 0.00018 -0.18596 D2 2.95299 0.00000 -0.00016 0.00031 0.00015 2.95314 D3 2.95299 0.00000 -0.00016 0.00031 0.00015 2.95314 D4 -0.19106 0.00000 -0.00020 0.00032 0.00012 -0.19094 D5 -0.02730 0.00000 0.00000 -0.00003 -0.00003 -0.02733 D6 -3.13560 0.00000 0.00000 -0.00005 -0.00005 -3.13564 D7 3.11689 0.00000 0.00004 -0.00004 0.00000 3.11689 D8 0.00859 0.00000 0.00004 -0.00005 -0.00002 0.00857 D9 -0.02730 0.00000 0.00000 -0.00003 -0.00003 -0.02733 D10 -3.13560 0.00000 0.00000 -0.00005 -0.00005 -3.13564 D11 3.11689 0.00000 0.00004 -0.00004 0.00000 3.11689 D12 0.00859 0.00000 0.00004 -0.00005 -0.00002 0.00858 D13 0.40892 0.00000 0.00023 -0.00042 -0.00019 0.40873 D14 2.55768 0.00000 0.00018 -0.00037 -0.00019 2.55750 D15 -1.71298 0.00001 0.00024 -0.00045 -0.00021 -1.71319 D16 -2.76387 0.00000 0.00023 -0.00041 -0.00017 -2.76404 D17 -0.61510 0.00000 0.00018 -0.00036 -0.00017 -0.61527 D18 1.39742 0.00000 0.00025 -0.00044 -0.00019 1.39723 D19 -0.57018 0.00000 -0.00032 0.00063 0.00031 -0.56987 D20 1.53615 0.00000 -0.00028 0.00064 0.00036 1.53651 D21 -2.72790 0.00000 -0.00023 0.00063 0.00040 -2.72750 D22 -2.72790 0.00000 -0.00023 0.00063 0.00040 -2.72750 D23 -0.62157 0.00000 -0.00020 0.00064 0.00044 -0.62112 D24 1.39757 0.00000 -0.00015 0.00063 0.00049 1.39806 D25 1.53615 0.00000 -0.00028 0.00064 0.00036 1.53651 D26 -2.64070 0.00000 -0.00025 0.00065 0.00040 -2.64030 D27 -0.62157 0.00000 -0.00020 0.00064 0.00044 -0.62112 D28 0.40892 0.00000 0.00023 -0.00042 -0.00019 0.40873 D29 -2.76387 0.00000 0.00023 -0.00041 -0.00017 -2.76404 D30 -1.71298 0.00001 0.00024 -0.00045 -0.00021 -1.71319 D31 1.39742 0.00000 0.00025 -0.00044 -0.00019 1.39723 D32 2.55768 0.00000 0.00018 -0.00037 -0.00019 2.55750 D33 -0.61510 0.00000 0.00018 -0.00035 -0.00017 -0.61527 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-1.666473D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5017 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5407 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.1073 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1121 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5017 -DE/DX = 0.0001 ! ! R12 R(5,7) 1.1121 -DE/DX = 0.0 ! ! R13 R(5,8) 1.1073 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6067 -DE/DX = 0.0 ! ! A2 A(2,1,13) 116.9904 -DE/DX = 0.0 ! ! A3 A(6,1,13) 122.4027 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6067 -DE/DX = 0.0 ! ! A5 A(1,2,14) 116.9904 -DE/DX = 0.0 ! ! A6 A(3,2,14) 122.4027 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9052 -DE/DX = 0.0 ! ! A8 A(2,3,11) 122.396 -DE/DX = 0.0 ! ! A9 A(4,3,11) 115.6736 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3635 -DE/DX = 0.0 ! ! A11 A(3,4,9) 110.3463 -DE/DX = 0.0 ! ! A12 A(3,4,10) 107.9771 -DE/DX = 0.0 ! ! A13 A(5,4,9) 109.4118 -DE/DX = 0.0 ! ! A14 A(5,4,10) 109.5625 -DE/DX = 0.0 ! ! A15 A(9,4,10) 105.8992 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3635 -DE/DX = 0.0 ! ! A17 A(4,5,7) 109.5626 -DE/DX = 0.0 ! ! A18 A(4,5,8) 109.4118 -DE/DX = 0.0 ! ! A19 A(6,5,7) 107.9771 -DE/DX = 0.0 ! ! A20 A(6,5,8) 110.3463 -DE/DX = 0.0 ! ! A21 A(7,5,8) 105.8992 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9052 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.396 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6736 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.6651 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 169.194 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 169.194 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) -10.947 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5642 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6565 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 178.5845 -DE/DX = 0.0 ! ! D8 D(13,1,6,12) 0.4923 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.5642 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -179.6564 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 178.5846 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.4923 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.4294 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 146.5445 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) -98.1467 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -158.3579 -DE/DX = 0.0 ! ! D17 D(11,3,4,9) -35.2428 -DE/DX = 0.0 ! ! D18 D(11,3,4,10) 80.066 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -32.6689 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) 88.015 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) -156.297 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -156.297 -DE/DX = 0.0 ! ! D23 D(9,4,5,7) -35.6131 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 80.0749 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 88.015 -DE/DX = 0.0 ! ! D26 D(10,4,5,7) -151.3011 -DE/DX = 0.0 ! ! D27 D(10,4,5,8) -35.6131 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 23.4294 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -158.3578 -DE/DX = 0.0 ! ! D30 D(7,5,6,1) -98.1467 -DE/DX = 0.0 ! ! D31 D(7,5,6,12) 80.0661 -DE/DX = 0.0 ! ! D32 D(8,5,6,1) 146.5445 -DE/DX = 0.0 ! ! D33 D(8,5,6,12) -35.2427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011993 -0.918403 -0.101100 2 6 0 -1.564880 -0.918297 0.125424 3 6 0 -0.873045 0.231977 0.124299 4 6 0 -1.532901 1.554765 -0.140211 5 6 0 -3.043836 1.555000 0.161353 6 6 0 -3.703764 0.231910 -0.101455 7 1 0 -3.210291 1.815397 1.229634 8 1 0 -3.536217 2.354236 -0.425969 9 1 0 -1.040477 2.354728 0.446083 10 1 0 -1.366432 1.813779 -1.208826 11 1 0 0.201553 0.265336 0.283751 12 1 0 -4.778361 0.265122 -0.260950 13 1 0 -3.485200 -1.882847 -0.268079 14 1 0 -1.091726 -1.882551 0.293645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464735 0.000000 3 C 2.439113 1.342299 0.000000 4 C 2.881979 2.487492 1.501713 0.000000 5 C 2.487492 2.881979 2.542459 1.540736 0.000000 6 C 1.342299 2.439114 2.839707 2.542459 1.501713 7 H 3.046939 3.376350 3.031782 2.181294 1.112088 8 H 3.330242 3.860009 3.449530 2.175795 1.107322 9 H 3.860009 3.330242 2.153520 1.107322 2.175795 10 H 3.376351 3.046940 2.126676 1.112088 2.181294 11 H 3.446190 2.132215 1.086876 2.202431 3.494391 12 H 2.132215 3.446190 3.924412 3.494391 2.202431 13 H 1.087180 2.184681 3.383754 3.955376 3.492565 14 H 2.184680 1.087180 2.132540 3.492565 3.955375 6 7 8 9 10 6 C 0.000000 7 H 2.126676 0.000000 8 H 2.153520 1.771326 0.000000 9 H 3.449530 2.369162 2.643708 0.000000 10 H 3.031782 3.057108 2.369161 1.771326 0.000000 11 H 3.924412 3.864980 4.340291 2.436093 2.661586 12 H 1.086876 2.661585 2.436093 4.340291 3.864979 13 H 2.132540 3.999466 4.240330 4.944061 4.363396 14 H 3.383754 4.363395 4.944061 4.240330 3.999467 11 12 13 14 11 H 0.000000 12 H 5.009615 0.000000 13 H 4.302482 2.507207 0.000000 14 H 2.507208 4.302482 2.458506 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271189 0.727934 0.080457 2 6 0 1.271189 -0.727935 -0.080457 3 6 0 0.120895 -1.419014 -0.048818 4 6 0 -1.202044 -0.747884 0.184759 5 6 0 -1.202043 0.747885 -0.184759 6 6 0 0.120896 1.419014 0.048818 7 1 0 -1.461748 0.865906 -1.259637 8 1 0 -2.001643 1.266296 0.379203 9 1 0 -2.001644 -1.266294 -0.379204 10 1 0 -1.461750 -0.865904 1.259637 11 1 0 0.087608 -2.499719 -0.159579 12 1 0 0.087611 2.499719 0.159580 13 1 0 2.235539 1.208203 0.226508 14 1 0 2.235538 -1.208205 -0.226509 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831171 5.0090650 2.6464198 ********************************************************************** 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) Virtual (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 -- -1.07516 -0.95088 -0.94716 -0.79633 -0.75833 Alpha occ. eigenvalues -- -0.63244 -0.60669 -0.55672 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48648 -0.46498 -0.42934 -0.41360 -0.41194 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14673 0.15501 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21096 0.21259 0.22116 Alpha virt. eigenvalues -- 0.22422 0.22949 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07516 -0.95088 -0.94716 -0.79633 -0.75833 1 1 C 1S 0.34932 0.41096 -0.26870 0.28008 -0.21036 2 1PX -0.12159 0.01927 0.11019 0.00447 -0.23639 3 1PY -0.04468 -0.07123 -0.18266 0.17510 0.24205 4 1PZ -0.01268 -0.00810 -0.00242 0.02987 0.01010 5 2 C 1S 0.34932 0.41096 0.26870 -0.28008 -0.21036 6 1PX -0.12159 0.01927 -0.11019 -0.00447 -0.23639 7 1PY 0.04468 0.07123 -0.18266 0.17510 -0.24205 8 1PZ 0.01268 0.00810 -0.00242 0.02987 -0.01010 9 3 C 1S 0.36473 0.07069 0.47016 -0.02811 0.36305 10 1PX 0.00566 0.23050 0.03374 -0.31091 -0.01523 11 1PY 0.12125 0.02924 0.00388 -0.01218 -0.14839 12 1PZ 0.01141 -0.01592 0.00726 0.04999 -0.01076 13 4 C 1S 0.37220 -0.39231 0.22985 0.36236 -0.14258 14 1PX 0.08403 0.07807 0.08288 -0.03390 0.18520 15 1PY 0.05422 -0.07255 -0.14036 -0.19047 -0.16076 16 1PZ -0.02387 0.01453 -0.00012 0.05623 -0.00517 17 5 C 1S 0.37220 -0.39231 -0.22985 -0.36236 -0.14258 18 1PX 0.08403 0.07807 -0.08288 0.03390 0.18520 19 1PY -0.05422 0.07255 -0.14036 -0.19047 0.16076 20 1PZ 0.02387 -0.01453 -0.00012 0.05623 0.00517 21 6 C 1S 0.36473 0.07069 -0.47016 0.02811 0.36305 22 1PX 0.00566 0.23050 -0.03374 0.31091 -0.01523 23 1PY -0.12125 -0.02924 0.00388 -0.01218 0.14839 24 1PZ -0.01141 0.01592 0.00726 0.04999 0.01076 25 7 H 1S 0.14655 -0.17429 -0.10006 -0.20731 -0.08266 26 8 H 1S 0.13628 -0.19304 -0.10724 -0.21089 -0.09713 27 9 H 1S 0.13628 -0.19304 0.10724 0.21089 -0.09713 28 10 H 1S 0.14655 -0.17429 0.10006 0.20731 -0.08266 29 11 H 1S 0.11485 0.01530 0.21441 -0.00149 0.25549 30 12 H 1S 0.11485 0.01530 -0.21441 0.00149 0.25549 31 13 H 1S 0.10393 0.18170 -0.11465 0.17474 -0.15799 32 14 H 1S 0.10393 0.18170 0.11465 -0.17474 -0.15799 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60669 -0.55672 -0.53173 -0.51212 1 1 C 1S -0.04093 -0.20922 0.11559 -0.00194 -0.03970 2 1PX -0.32150 -0.14083 0.16137 -0.22068 0.29772 3 1PY -0.18844 -0.10376 0.03913 0.33079 0.01678 4 1PZ -0.03529 0.02566 0.15480 0.04165 0.04525 5 2 C 1S -0.04093 0.20922 -0.11559 -0.00194 0.03970 6 1PX -0.32150 0.14083 -0.16137 -0.22068 -0.29771 7 1PY 0.18844 -0.10376 0.03913 -0.33079 0.01678 8 1PZ 0.03529 0.02566 0.15480 -0.04165 0.04525 9 3 C 1S -0.03062 -0.20395 0.12602 -0.02744 0.06113 10 1PX -0.01828 0.12287 0.03436 0.40124 0.02326 11 1PY 0.34722 0.17813 -0.07037 0.04386 0.46614 12 1PZ 0.03093 0.10278 0.16520 -0.07997 0.03256 13 4 C 1S -0.01650 0.15888 -0.09260 0.00265 0.04649 14 1PX 0.23737 -0.13180 0.17403 -0.28018 0.16776 15 1PY 0.14471 0.01450 0.13000 0.28181 -0.01807 16 1PZ -0.01269 0.31014 0.38942 -0.05206 -0.11724 17 5 C 1S -0.01650 -0.15888 0.09260 0.00265 -0.04649 18 1PX 0.23737 0.13180 -0.17403 -0.28018 -0.16776 19 1PY -0.14471 0.01450 0.13000 -0.28181 -0.01807 20 1PZ 0.01269 0.31014 0.38942 0.05206 -0.11724 21 6 C 1S -0.03062 0.20395 -0.12602 -0.02744 -0.06113 22 1PX -0.01828 -0.12287 -0.03436 0.40124 -0.02326 23 1PY -0.34722 0.17813 -0.07037 -0.04386 0.46614 24 1PZ -0.03093 0.10278 0.16520 0.07997 0.03256 25 7 H 1S -0.06585 -0.29264 -0.17931 -0.00791 0.08675 26 8 H 1S -0.16304 -0.02868 0.31708 0.07139 0.01686 27 9 H 1S -0.16304 0.02868 -0.31708 0.07139 -0.01686 28 10 H 1S -0.06585 0.29264 0.17931 -0.00791 -0.08675 29 11 H 1S -0.24143 -0.23256 0.10328 -0.05356 -0.31629 30 12 H 1S -0.24143 0.23256 -0.10328 -0.05356 0.31629 31 13 H 1S -0.26170 -0.21546 0.18718 -0.03750 0.18058 32 14 H 1S -0.26170 0.21546 -0.18718 -0.03750 -0.18058 11 12 13 14 15 O O O O O Eigenvalues -- -0.48648 -0.46498 -0.42934 -0.41360 -0.41194 1 1 C 1S -0.06574 -0.00484 -0.03303 -0.01167 -0.01112 2 1PX 0.23776 -0.01021 -0.29562 0.02728 -0.07500 3 1PY 0.27299 0.14404 0.01449 0.32685 -0.06646 4 1PZ 0.05066 -0.08856 -0.02187 0.06142 0.54120 5 2 C 1S -0.06574 -0.00484 0.03303 -0.01167 0.01112 6 1PX 0.23776 -0.01021 0.29562 0.02727 0.07500 7 1PY -0.27299 -0.14404 0.01449 -0.32685 -0.06646 8 1PZ -0.05066 0.08856 -0.02187 -0.06144 0.54120 9 3 C 1S 0.01139 -0.02648 0.02612 0.00307 -0.02372 10 1PX -0.09257 0.09911 -0.36444 -0.05661 0.03207 11 1PY 0.03138 0.03980 0.08581 0.30991 -0.05758 12 1PZ -0.00194 0.22101 0.07286 -0.00280 0.37221 13 4 C 1S 0.08631 -0.00601 0.01226 0.00232 -0.01454 14 1PX 0.30834 0.02537 0.38984 0.05531 -0.04383 15 1PY 0.36751 -0.09154 -0.02981 -0.38134 -0.04413 16 1PZ -0.04529 0.48279 -0.01727 -0.11138 -0.15242 17 5 C 1S 0.08631 -0.00601 -0.01226 0.00232 0.01454 18 1PX 0.30834 0.02537 -0.38984 0.05531 0.04383 19 1PY -0.36751 0.09154 -0.02981 0.38134 -0.04412 20 1PZ 0.04529 -0.48279 -0.01727 0.11138 -0.15242 21 6 C 1S 0.01139 -0.02648 -0.02612 0.00307 0.02372 22 1PX -0.09257 0.09911 0.36444 -0.05661 -0.03207 23 1PY -0.03138 -0.03980 0.08581 -0.30991 -0.05758 24 1PZ 0.00194 -0.22101 0.07286 0.00279 0.37221 25 7 H 1S -0.07125 0.36241 0.07741 -0.06749 0.11900 26 8 H 1S -0.23863 -0.17577 0.20901 0.16665 -0.10607 27 9 H 1S -0.23863 -0.17577 -0.20901 0.16664 0.10607 28 10 H 1S -0.07125 0.36241 -0.07741 -0.06749 -0.11900 29 11 H 1S -0.01831 -0.07109 -0.05366 -0.27225 0.00076 30 12 H 1S -0.01831 -0.07109 0.05366 -0.27225 -0.00076 31 13 H 1S 0.22445 0.02991 -0.24248 0.14802 -0.02764 32 14 H 1S 0.22445 0.02990 0.24248 0.14802 0.02765 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07994 0.14673 0.15501 1 1 C 1S -0.00151 0.00104 0.00031 -0.04291 0.01226 2 1PX 0.03039 0.04217 -0.05701 -0.01192 0.11586 3 1PY 0.04748 0.04451 -0.05951 0.20438 -0.01876 4 1PZ -0.41935 -0.41481 0.54849 0.00405 0.02020 5 2 C 1S -0.00151 -0.00104 0.00031 0.04291 0.01226 6 1PX 0.03039 -0.04217 -0.05702 0.01192 0.11586 7 1PY -0.04748 0.04451 0.05951 0.20438 0.01876 8 1PZ 0.41935 -0.41481 -0.54849 0.00405 -0.02020 9 3 C 1S 0.01016 0.00175 -0.00827 0.08851 -0.18849 10 1PX 0.04702 0.06789 0.02723 -0.11902 0.39926 11 1PY -0.04313 -0.05689 -0.04896 0.16462 -0.15506 12 1PZ 0.50393 0.54964 0.42511 0.07053 -0.04845 13 4 C 1S 0.01285 -0.02401 0.00913 0.11240 0.13867 14 1PX -0.01436 -0.00087 -0.00355 -0.12461 0.41386 15 1PY 0.04031 -0.04867 0.02002 0.57443 -0.12556 16 1PZ -0.16651 -0.01306 -0.00301 -0.07707 -0.07864 17 5 C 1S 0.01285 0.02401 0.00913 -0.11241 0.13867 18 1PX -0.01436 0.00087 -0.00355 0.12461 0.41386 19 1PY -0.04031 -0.04867 -0.02002 0.57443 0.12556 20 1PZ 0.16651 -0.01306 0.00301 -0.07707 0.07864 21 6 C 1S 0.01016 -0.00175 -0.00827 -0.08850 -0.18849 22 1PX 0.04702 -0.06789 0.02723 0.11902 0.39926 23 1PY 0.04313 -0.05689 0.04896 0.16462 0.15506 24 1PZ -0.50393 0.54964 -0.42511 0.07053 0.04845 25 7 H 1S -0.15997 0.08551 -0.07692 -0.01986 0.06994 26 8 H 1S 0.08607 -0.05960 0.04040 -0.08587 0.14296 27 9 H 1S 0.08607 0.05960 0.04040 0.08587 0.14296 28 10 H 1S -0.15997 -0.08551 -0.07692 0.01986 0.06994 29 11 H 1S -0.00314 -0.00766 0.00705 0.15722 0.00692 30 12 H 1S -0.00314 0.00766 0.00705 -0.15722 0.00692 31 13 H 1S -0.01083 0.01362 0.01832 -0.07485 -0.16278 32 14 H 1S -0.01083 -0.01362 0.01832 0.07485 -0.16278 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20114 0.21096 0.21259 1 1 C 1S -0.18630 -0.15547 0.06298 -0.16982 -0.04865 2 1PX 0.05138 -0.11392 -0.06038 0.31804 -0.29626 3 1PY 0.35378 0.42339 -0.02574 -0.10217 -0.00439 4 1PZ 0.05442 0.03666 0.01402 0.01499 -0.05776 5 2 C 1S 0.18630 0.15547 -0.06298 -0.16982 -0.04865 6 1PX -0.05138 0.11392 0.06038 0.31804 -0.29626 7 1PY 0.35378 0.42339 -0.02574 0.10217 0.00439 8 1PZ 0.05442 0.03666 0.01402 -0.01499 0.05776 9 3 C 1S 0.10617 -0.13968 -0.01504 0.23274 -0.28381 10 1PX -0.18749 0.33452 0.09116 0.13756 -0.07122 11 1PY 0.14824 0.02656 0.02006 0.30128 0.07352 12 1PZ 0.00222 -0.02531 -0.07180 -0.00364 -0.01945 13 4 C 1S -0.25623 0.10154 0.04416 -0.14713 -0.05337 14 1PX -0.26864 0.26767 0.21447 0.00489 0.16339 15 1PY -0.24290 -0.10137 0.07818 0.12546 0.05810 16 1PZ 0.20675 -0.11191 0.38266 0.22095 0.18748 17 5 C 1S 0.25623 -0.10154 -0.04416 -0.14713 -0.05337 18 1PX 0.26864 -0.26767 -0.21447 0.00489 0.16339 19 1PY -0.24290 -0.10137 0.07818 -0.12546 -0.05810 20 1PZ 0.20675 -0.11191 0.38267 -0.22095 -0.18748 21 6 C 1S -0.10617 0.13968 0.01504 0.23274 -0.28381 22 1PX 0.18749 -0.33452 -0.09116 0.13756 -0.07122 23 1PY 0.14824 0.02656 0.02006 -0.30128 -0.07352 24 1PZ 0.00222 -0.02531 -0.07180 0.00364 0.01945 25 7 H 1S 0.12317 -0.10271 0.37277 -0.10220 -0.10902 26 8 H 1S -0.00353 -0.00059 -0.37032 0.27614 0.26368 27 9 H 1S 0.00353 0.00059 0.37032 0.27614 0.26368 28 10 H 1S -0.12317 0.10271 -0.37277 -0.10220 -0.10902 29 11 H 1S 0.06706 0.17820 0.02594 0.10830 0.27553 30 12 H 1S -0.06706 -0.17820 -0.02594 0.10830 0.27553 31 13 H 1S -0.08295 0.04922 0.01337 -0.10400 0.29951 32 14 H 1S 0.08295 -0.04922 -0.01337 -0.10400 0.29951 26 27 28 29 30 V V V V V Eigenvalues -- 0.22116 0.22422 0.22949 0.23262 0.23621 1 1 C 1S 0.37803 -0.15453 0.11194 0.27858 -0.00596 2 1PX -0.07958 0.01394 0.09921 0.12258 -0.15777 3 1PY 0.13406 -0.08548 0.10578 -0.07862 0.15211 4 1PZ 0.01052 0.01379 0.01885 0.00102 0.00744 5 2 C 1S -0.37803 -0.15453 0.11194 -0.27858 0.00596 6 1PX 0.07958 0.01394 0.09921 -0.12258 0.15777 7 1PY 0.13406 0.08548 -0.10578 -0.07862 0.15211 8 1PZ 0.01052 -0.01379 -0.01885 0.00102 0.00744 9 3 C 1S 0.30305 -0.04355 -0.20077 -0.14036 0.21800 10 1PX 0.20341 0.09272 0.01868 0.11688 0.13151 11 1PY 0.04728 0.24792 0.23510 0.25042 -0.15947 12 1PZ -0.01213 0.06660 0.01300 0.01616 -0.02870 13 4 C 1S -0.18550 -0.14354 0.24015 0.19606 0.32650 14 1PX 0.03041 -0.02035 -0.12239 -0.10580 -0.17961 15 1PY -0.01205 -0.02732 -0.14495 -0.11481 0.01880 16 1PZ -0.03924 -0.35375 0.05727 0.02126 0.04389 17 5 C 1S 0.18550 -0.14354 0.24015 -0.19606 -0.32650 18 1PX -0.03041 -0.02035 -0.12239 0.10580 0.17961 19 1PY -0.01205 0.02732 0.14495 -0.11481 0.01880 20 1PZ -0.03924 0.35375 -0.05727 0.02126 0.04389 21 6 C 1S -0.30305 -0.04355 -0.20077 0.14036 -0.21801 22 1PX -0.20341 0.09272 0.01868 -0.11688 -0.13151 23 1PY 0.04728 -0.24792 -0.23510 0.25042 -0.15947 24 1PZ -0.01213 -0.06660 -0.01300 0.01616 -0.02870 25 7 H 1S -0.16695 0.38844 -0.22260 0.17005 0.26704 26 8 H 1S -0.12784 -0.11033 -0.24840 0.22108 0.27156 27 9 H 1S 0.12784 -0.11033 -0.24840 -0.22108 -0.27156 28 10 H 1S 0.16695 0.38844 -0.22260 -0.17005 -0.26704 29 11 H 1S -0.18383 0.25504 0.34796 0.30954 -0.26583 30 12 H 1S 0.18383 0.25504 0.34796 -0.30954 0.26583 31 13 H 1S -0.28644 0.13051 -0.20177 -0.26072 0.06281 32 14 H 1S 0.28644 0.13051 -0.20177 0.26072 -0.06281 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06476 -0.30151 2 1PX -0.43918 -0.05450 3 1PY -0.15047 -0.22849 4 1PZ -0.04799 -0.03598 5 2 C 1S -0.06475 -0.30151 6 1PX 0.43918 -0.05448 7 1PY -0.15048 0.22849 8 1PZ -0.04799 0.03598 9 3 C 1S 0.13337 0.12253 10 1PX 0.07115 0.26149 11 1PY 0.30232 -0.01050 12 1PZ 0.02411 -0.03585 13 4 C 1S -0.09457 0.23918 14 1PX -0.11210 -0.07289 15 1PY -0.04844 -0.13441 16 1PZ 0.00107 0.04977 17 5 C 1S 0.09456 0.23918 18 1PX 0.11211 -0.07289 19 1PY -0.04844 0.13441 20 1PZ 0.00107 -0.04977 21 6 C 1S -0.13337 0.12253 22 1PX -0.07116 0.26149 23 1PY 0.30232 0.01051 24 1PZ 0.02411 0.03585 25 7 H 1S -0.03254 -0.19178 26 8 H 1S 0.02008 -0.19572 27 9 H 1S -0.02008 -0.19572 28 10 H 1S 0.03254 -0.19178 29 11 H 1S 0.15614 -0.08223 30 12 H 1S -0.15614 -0.08224 31 13 H 1S 0.33683 0.32083 32 14 H 1S -0.33684 0.32082 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10379 2 1PX 0.06272 1.04216 3 1PY 0.02539 0.03100 0.99236 4 1PZ 0.00589 0.00722 -0.00240 1.02859 5 2 C 1S 0.26151 -0.01145 -0.47042 -0.05192 1.10379 6 1PX -0.01145 0.08343 0.00188 0.00491 0.06272 7 1PY 0.47042 -0.00188 -0.66742 -0.10344 -0.02539 8 1PZ 0.05192 -0.00491 -0.10344 0.25519 -0.00589 9 3 C 1S 0.00145 0.00692 0.00457 -0.00218 0.32142 10 1PX -0.00210 0.00874 0.01904 0.00817 0.42639 11 1PY -0.01014 -0.00911 0.01604 0.00569 0.27208 12 1PZ -0.00254 -0.01096 0.00030 -0.00942 -0.00976 13 4 C 1S -0.02508 0.01516 0.01627 -0.01731 0.00014 14 1PX -0.02166 0.00153 0.02822 0.00120 -0.00919 15 1PY -0.00860 0.01960 -0.01547 -0.03519 -0.00282 16 1PZ 0.00872 -0.00559 -0.00469 -0.00231 -0.00258 17 5 C 1S 0.00014 0.01142 0.00315 0.00679 -0.02508 18 1PX -0.00919 0.02707 -0.01493 0.01046 -0.02166 19 1PY 0.00282 0.01784 0.00774 -0.00040 0.00860 20 1PZ 0.00258 0.00972 0.00804 -0.06769 -0.00872 21 6 C 1S 0.32142 -0.44506 0.25149 -0.00879 0.00145 22 1PX 0.42639 -0.40255 0.33516 -0.09376 -0.00210 23 1PY -0.27208 0.33575 -0.06078 -0.08026 0.01014 24 1PZ 0.00976 -0.09526 -0.07993 0.93343 0.00254 25 7 H 1S 0.01125 -0.02344 -0.00252 0.10674 0.00326 26 8 H 1S 0.03143 -0.02963 0.02998 -0.06740 0.00739 27 9 H 1S 0.00739 -0.00416 -0.00365 0.00822 0.03143 28 10 H 1S 0.00326 -0.00082 -0.00249 0.00505 0.01125 29 11 H 1S 0.04852 -0.00219 -0.07672 -0.01204 -0.01902 30 12 H 1S 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1PZ 0.99193 25 7 H 1S 0.85621 26 8 H 1S 0.86505 27 9 H 1S 0.86505 28 10 H 1S 0.85621 29 11 H 1S 0.86605 30 12 H 1S 0.86605 31 13 H 1S 0.85856 32 14 H 1S 0.85856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166899 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166899 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130161 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257080 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257080 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130161 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.856206 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865045 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865045 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856206 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866050 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.858558 0.000000 14 H 0.000000 0.858558 Mulliken charges: 1 1 C -0.166899 2 C -0.166899 3 C -0.130161 4 C -0.257080 5 C -0.257080 6 C -0.130161 7 H 0.143794 8 H 0.134955 9 H 0.134955 10 H 0.143794 11 H 0.133950 12 H 0.133950 13 H 0.141442 14 H 0.141442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025458 2 C -0.025458 3 C 0.003789 4 C 0.021669 5 C 0.021669 6 C 0.003789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7503 Y= 0.0000 Z= 0.0000 Tot= 0.7503 N-N= 1.329118103101D+02 E-N=-2.262882802350D+02 KE=-1.967724287674D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075163 -1.083077 2 O -0.950882 -0.960623 3 O -0.947160 -0.948099 4 O -0.796335 -0.790573 5 O -0.758326 -0.750695 6 O -0.632440 -0.618348 7 O -0.606691 -0.625533 8 O -0.556725 -0.567550 9 O -0.531727 -0.461639 10 O -0.512119 -0.499124 11 O -0.486475 -0.475837 12 O -0.464979 -0.475983 13 O -0.429344 -0.414642 14 O -0.413602 -0.410143 15 O -0.411945 -0.412541 16 O -0.324091 -0.344215 17 V 0.021339 -0.265264 18 V 0.079938 -0.225140 19 V 0.146734 -0.177330 20 V 0.155010 -0.185488 21 V 0.170055 -0.184979 22 V 0.180743 -0.164208 23 V 0.201141 -0.229345 24 V 0.210963 -0.180943 25 V 0.212586 -0.222708 26 V 0.221164 -0.228069 27 V 0.224215 -0.209757 28 V 0.229492 -0.228385 29 V 0.232617 -0.218970 30 V 0.236210 -0.211585 31 V 0.241562 -0.159655 32 V 0.241750 -0.195362 Total kinetic energy from orbitals=-1.967724287674D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C6H8|JJR115|19-Feb-2018|0 ||# opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultraf ine pop=full||Optimisation of diene ex 2 PM6||0,1|C,-3.0119925756,-0.9 184027701,-0.101099838|C,-1.5648800967,-0.9182966384,0.1254240386|C,-0 .873045238,0.2319772245,0.1242991639|C,-1.5329009578,1.5547650706,-0.1 402108397|C,-3.0438362722,1.5550003203,0.1613529065|C,-3.7037644488,0. 2319095204,-0.1014554605|H,-3.210291311,1.8153972451,1.2296342546|H,-3 .5362168022,2.3542357798,-0.4259688795|H,-1.0404765972,2.3547281977,0. 446082553|H,-1.3664320198,1.8137788526,-1.2088261988|H,0.2015532211,0. 2653364565,0.2837507837|H,-4.778360989,0.2651224205,-0.2609504091|H,-3 .4851995381,-1.8828468523,-0.2680794997|H,-1.0917260948,-1.8825509373, 0.2936452349||Version=EM64W-G09RevD.01|State=1-A|HF=0.0310462|RMSD=2.9 75e-009|RMSF=2.658e-005|Dipole=0.0000081,0.2951972,-0.0001896|PG=C01 [ X(C6H8)]||@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 18:51:29 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of diene ex 2 PM6.chk" ------------------------------ Optimisation of diene ex 2 PM6 ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0119925756,-0.9184027701,-0.101099838 C,0,-1.5648800967,-0.9182966384,0.1254240386 C,0,-0.873045238,0.2319772245,0.1242991639 C,0,-1.5329009578,1.5547650706,-0.1402108397 C,0,-3.0438362722,1.5550003203,0.1613529065 C,0,-3.7037644488,0.2319095204,-0.1014554605 H,0,-3.210291311,1.8153972451,1.2296342546 H,0,-3.5362168022,2.3542357798,-0.4259688795 H,0,-1.0404765972,2.3547281977,0.446082553 H,0,-1.3664320198,1.8137788526,-1.2088261988 H,0,0.2015532211,0.2653364565,0.2837507837 H,0,-4.778360989,0.2651224205,-0.2609504091 H,0,-3.4851995381,-1.8828468523,-0.2680794997 H,0,-1.0917260948,-1.8825509373,0.2936452349 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5017 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5407 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1073 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1121 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5017 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.1121 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6067 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 116.9904 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 122.4027 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6067 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 116.9904 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 122.4027 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9052 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 122.396 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 115.6736 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3635 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 110.3463 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 107.9771 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 109.4118 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 109.5625 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 105.8992 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3635 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 109.5626 calculate D2E/DX2 analytically ! ! A18 A(4,5,8) 109.4118 calculate D2E/DX2 analytically ! ! A19 A(6,5,7) 107.9771 calculate D2E/DX2 analytically ! ! A20 A(6,5,8) 110.3463 calculate D2E/DX2 analytically ! ! A21 A(7,5,8) 105.8992 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9052 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.396 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6736 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.6651 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 169.194 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 169.194 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) -10.947 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.5642 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6565 calculate D2E/DX2 analytically ! ! D7 D(13,1,6,5) 178.5845 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,12) 0.4923 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.5642 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -179.6564 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 178.5846 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) 0.4923 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 23.4294 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 146.5445 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) -98.1467 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,5) -158.3579 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,9) -35.2428 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,10) 80.066 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -32.6689 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,7) 88.015 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,8) -156.297 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) -156.297 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,7) -35.6131 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) 80.0749 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 88.015 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,7) -151.3011 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,8) -35.6131 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 23.4294 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -158.3578 calculate D2E/DX2 analytically ! ! D30 D(7,5,6,1) -98.1467 calculate D2E/DX2 analytically ! ! D31 D(7,5,6,12) 80.0661 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,1) 146.5445 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,12) -35.2427 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 -3.011993 -0.918403 -0.101100 2 6 0 -1.564880 -0.918297 0.125424 3 6 0 -0.873045 0.231977 0.124299 4 6 0 -1.532901 1.554765 -0.140211 5 6 0 -3.043836 1.555000 0.161353 6 6 0 -3.703764 0.231910 -0.101455 7 1 0 -3.210291 1.815397 1.229634 8 1 0 -3.536217 2.354236 -0.425969 9 1 0 -1.040477 2.354728 0.446083 10 1 0 -1.366432 1.813779 -1.208826 11 1 0 0.201553 0.265336 0.283751 12 1 0 -4.778361 0.265122 -0.260950 13 1 0 -3.485200 -1.882847 -0.268079 14 1 0 -1.091726 -1.882551 0.293645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464735 0.000000 3 C 2.439113 1.342299 0.000000 4 C 2.881979 2.487492 1.501713 0.000000 5 C 2.487492 2.881979 2.542459 1.540736 0.000000 6 C 1.342299 2.439114 2.839707 2.542459 1.501713 7 H 3.046939 3.376350 3.031782 2.181294 1.112088 8 H 3.330242 3.860009 3.449530 2.175795 1.107322 9 H 3.860009 3.330242 2.153520 1.107322 2.175795 10 H 3.376351 3.046940 2.126676 1.112088 2.181294 11 H 3.446190 2.132215 1.086876 2.202431 3.494391 12 H 2.132215 3.446190 3.924412 3.494391 2.202431 13 H 1.087180 2.184681 3.383754 3.955376 3.492565 14 H 2.184680 1.087180 2.132540 3.492565 3.955375 6 7 8 9 10 6 C 0.000000 7 H 2.126676 0.000000 8 H 2.153520 1.771326 0.000000 9 H 3.449530 2.369162 2.643708 0.000000 10 H 3.031782 3.057108 2.369161 1.771326 0.000000 11 H 3.924412 3.864980 4.340291 2.436093 2.661586 12 H 1.086876 2.661585 2.436093 4.340291 3.864979 13 H 2.132540 3.999466 4.240330 4.944061 4.363396 14 H 3.383754 4.363395 4.944061 4.240330 3.999467 11 12 13 14 11 H 0.000000 12 H 5.009615 0.000000 13 H 4.302482 2.507207 0.000000 14 H 2.507208 4.302482 2.458506 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271189 0.727934 0.080457 2 6 0 1.271189 -0.727935 -0.080457 3 6 0 0.120895 -1.419014 -0.048818 4 6 0 -1.202044 -0.747884 0.184759 5 6 0 -1.202043 0.747885 -0.184759 6 6 0 0.120896 1.419014 0.048818 7 1 0 -1.461748 0.865906 -1.259637 8 1 0 -2.001643 1.266296 0.379203 9 1 0 -2.001644 -1.266294 -0.379204 10 1 0 -1.461750 -0.865904 1.259637 11 1 0 0.087608 -2.499719 -0.159579 12 1 0 0.087611 2.499719 0.159580 13 1 0 2.235539 1.208203 0.226508 14 1 0 2.235538 -1.208205 -0.226509 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831171 5.0090650 2.6464198 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.402199764773 1.375595615700 0.152041368460 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 2.402198390973 -1.375597974948 -0.152041465522 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 0.228458466303 -2.681548074606 -0.092251759790 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 -2.271534595901 -1.413295064761 0.349143968989 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 -2.271532983072 1.413297209857 -0.349144320458 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 0.228461012643 2.681547868359 0.092252480449 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 -2.762304281661 1.636324598808 -2.380369826888 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 -3.782556883616 2.392952626725 0.716589638706 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 -3.782558681845 -2.392949137998 -0.716590814093 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 -2.762307486891 -1.636321382023 2.380369169047 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 H11 Shell 11 S 6 bf 29 - 29 0.165555928022 -4.723784717513 -0.301559943124 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 H12 Shell 12 S 6 bf 30 - 30 0.165560426341 4.723784433666 0.301561616049 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 31 - 31 4.224556492912 2.283172334228 0.428038141793 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 4.224554152418 -2.283176233503 -0.428039614261 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9118103101 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of diene ex 2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310461817523E-01 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.03D-03 Max=6.81D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.11D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.19D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.27 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) Virtual (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 -- -1.07516 -0.95088 -0.94716 -0.79633 -0.75833 Alpha occ. eigenvalues -- -0.63244 -0.60669 -0.55672 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48648 -0.46498 -0.42934 -0.41360 -0.41194 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14673 0.15501 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21096 0.21259 0.22116 Alpha virt. eigenvalues -- 0.22422 0.22949 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07516 -0.95088 -0.94716 -0.79633 -0.75833 1 1 C 1S 0.34932 0.41096 -0.26870 0.28008 -0.21036 2 1PX -0.12159 0.01927 0.11019 0.00447 -0.23639 3 1PY -0.04468 -0.07123 -0.18266 0.17510 0.24205 4 1PZ -0.01268 -0.00810 -0.00242 0.02987 0.01010 5 2 C 1S 0.34932 0.41096 0.26870 -0.28008 -0.21036 6 1PX -0.12159 0.01927 -0.11019 -0.00447 -0.23639 7 1PY 0.04468 0.07123 -0.18266 0.17510 -0.24205 8 1PZ 0.01268 0.00810 -0.00242 0.02987 -0.01010 9 3 C 1S 0.36473 0.07069 0.47016 -0.02811 0.36305 10 1PX 0.00566 0.23050 0.03374 -0.31091 -0.01523 11 1PY 0.12125 0.02924 0.00388 -0.01218 -0.14839 12 1PZ 0.01141 -0.01592 0.00726 0.04999 -0.01076 13 4 C 1S 0.37220 -0.39231 0.22985 0.36236 -0.14258 14 1PX 0.08403 0.07807 0.08288 -0.03390 0.18520 15 1PY 0.05422 -0.07255 -0.14036 -0.19047 -0.16076 16 1PZ -0.02387 0.01453 -0.00012 0.05623 -0.00517 17 5 C 1S 0.37220 -0.39231 -0.22985 -0.36236 -0.14258 18 1PX 0.08403 0.07807 -0.08288 0.03390 0.18520 19 1PY -0.05422 0.07255 -0.14036 -0.19047 0.16076 20 1PZ 0.02387 -0.01453 -0.00012 0.05623 0.00517 21 6 C 1S 0.36473 0.07069 -0.47016 0.02811 0.36305 22 1PX 0.00566 0.23050 -0.03374 0.31091 -0.01523 23 1PY -0.12125 -0.02924 0.00388 -0.01218 0.14839 24 1PZ -0.01141 0.01592 0.00726 0.04999 0.01076 25 7 H 1S 0.14655 -0.17429 -0.10006 -0.20731 -0.08266 26 8 H 1S 0.13628 -0.19304 -0.10724 -0.21089 -0.09713 27 9 H 1S 0.13628 -0.19304 0.10724 0.21089 -0.09713 28 10 H 1S 0.14655 -0.17429 0.10006 0.20731 -0.08266 29 11 H 1S 0.11485 0.01530 0.21441 -0.00149 0.25549 30 12 H 1S 0.11485 0.01530 -0.21441 0.00149 0.25549 31 13 H 1S 0.10393 0.18170 -0.11465 0.17474 -0.15799 32 14 H 1S 0.10393 0.18170 0.11465 -0.17474 -0.15799 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60669 -0.55672 -0.53173 -0.51212 1 1 C 1S -0.04093 -0.20922 0.11559 -0.00194 -0.03970 2 1PX -0.32150 -0.14083 0.16137 -0.22068 0.29772 3 1PY -0.18844 -0.10376 0.03913 0.33079 0.01678 4 1PZ -0.03529 0.02566 0.15480 0.04165 0.04525 5 2 C 1S -0.04093 0.20922 -0.11559 -0.00194 0.03970 6 1PX -0.32150 0.14083 -0.16137 -0.22068 -0.29771 7 1PY 0.18844 -0.10376 0.03913 -0.33079 0.01678 8 1PZ 0.03529 0.02566 0.15480 -0.04165 0.04525 9 3 C 1S -0.03062 -0.20395 0.12602 -0.02744 0.06113 10 1PX -0.01828 0.12287 0.03436 0.40124 0.02326 11 1PY 0.34722 0.17813 -0.07037 0.04386 0.46614 12 1PZ 0.03093 0.10278 0.16520 -0.07997 0.03256 13 4 C 1S -0.01650 0.15888 -0.09260 0.00265 0.04649 14 1PX 0.23737 -0.13180 0.17403 -0.28018 0.16776 15 1PY 0.14471 0.01450 0.13000 0.28181 -0.01807 16 1PZ -0.01269 0.31014 0.38942 -0.05206 -0.11724 17 5 C 1S -0.01650 -0.15888 0.09260 0.00265 -0.04649 18 1PX 0.23737 0.13180 -0.17403 -0.28018 -0.16776 19 1PY -0.14471 0.01450 0.13000 -0.28181 -0.01807 20 1PZ 0.01269 0.31014 0.38942 0.05206 -0.11724 21 6 C 1S -0.03062 0.20395 -0.12602 -0.02744 -0.06113 22 1PX -0.01828 -0.12287 -0.03436 0.40124 -0.02326 23 1PY -0.34722 0.17813 -0.07037 -0.04386 0.46614 24 1PZ -0.03093 0.10278 0.16520 0.07997 0.03256 25 7 H 1S -0.06585 -0.29264 -0.17931 -0.00791 0.08675 26 8 H 1S -0.16304 -0.02868 0.31708 0.07139 0.01686 27 9 H 1S -0.16304 0.02868 -0.31708 0.07139 -0.01686 28 10 H 1S -0.06585 0.29264 0.17931 -0.00791 -0.08675 29 11 H 1S -0.24143 -0.23256 0.10328 -0.05356 -0.31629 30 12 H 1S -0.24143 0.23256 -0.10328 -0.05356 0.31629 31 13 H 1S -0.26170 -0.21546 0.18718 -0.03750 0.18058 32 14 H 1S -0.26170 0.21546 -0.18718 -0.03750 -0.18058 11 12 13 14 15 O O O O O Eigenvalues -- -0.48648 -0.46498 -0.42934 -0.41360 -0.41194 1 1 C 1S -0.06574 -0.00484 -0.03303 -0.01167 -0.01112 2 1PX 0.23776 -0.01021 -0.29562 0.02728 -0.07500 3 1PY 0.27299 0.14404 0.01449 0.32685 -0.06646 4 1PZ 0.05066 -0.08856 -0.02187 0.06142 0.54120 5 2 C 1S -0.06574 -0.00484 0.03303 -0.01167 0.01112 6 1PX 0.23776 -0.01021 0.29562 0.02727 0.07500 7 1PY -0.27299 -0.14404 0.01449 -0.32685 -0.06646 8 1PZ -0.05066 0.08856 -0.02187 -0.06144 0.54120 9 3 C 1S 0.01139 -0.02648 0.02612 0.00307 -0.02372 10 1PX -0.09257 0.09911 -0.36444 -0.05661 0.03207 11 1PY 0.03138 0.03980 0.08581 0.30991 -0.05758 12 1PZ -0.00194 0.22101 0.07286 -0.00280 0.37221 13 4 C 1S 0.08631 -0.00601 0.01226 0.00232 -0.01454 14 1PX 0.30834 0.02537 0.38984 0.05531 -0.04383 15 1PY 0.36751 -0.09154 -0.02981 -0.38134 -0.04413 16 1PZ -0.04529 0.48279 -0.01727 -0.11138 -0.15242 17 5 C 1S 0.08631 -0.00601 -0.01226 0.00232 0.01454 18 1PX 0.30834 0.02537 -0.38984 0.05531 0.04383 19 1PY -0.36751 0.09154 -0.02981 0.38134 -0.04412 20 1PZ 0.04529 -0.48279 -0.01727 0.11138 -0.15242 21 6 C 1S 0.01139 -0.02648 -0.02612 0.00307 0.02372 22 1PX -0.09257 0.09911 0.36444 -0.05661 -0.03207 23 1PY -0.03138 -0.03980 0.08581 -0.30991 -0.05758 24 1PZ 0.00194 -0.22101 0.07286 0.00279 0.37221 25 7 H 1S -0.07125 0.36241 0.07741 -0.06749 0.11900 26 8 H 1S -0.23863 -0.17577 0.20901 0.16665 -0.10607 27 9 H 1S -0.23863 -0.17577 -0.20901 0.16664 0.10607 28 10 H 1S -0.07125 0.36241 -0.07741 -0.06749 -0.11900 29 11 H 1S -0.01831 -0.07109 -0.05366 -0.27225 0.00076 30 12 H 1S -0.01831 -0.07109 0.05366 -0.27225 -0.00076 31 13 H 1S 0.22445 0.02991 -0.24248 0.14802 -0.02764 32 14 H 1S 0.22445 0.02990 0.24248 0.14802 0.02765 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07994 0.14673 0.15501 1 1 C 1S -0.00151 0.00104 0.00031 -0.04291 0.01226 2 1PX 0.03039 0.04217 -0.05701 -0.01192 0.11586 3 1PY 0.04748 0.04451 -0.05951 0.20438 -0.01876 4 1PZ -0.41935 -0.41481 0.54849 0.00405 0.02020 5 2 C 1S -0.00151 -0.00104 0.00031 0.04291 0.01226 6 1PX 0.03039 -0.04217 -0.05702 0.01192 0.11586 7 1PY -0.04748 0.04451 0.05951 0.20438 0.01876 8 1PZ 0.41935 -0.41481 -0.54849 0.00405 -0.02020 9 3 C 1S 0.01016 0.00175 -0.00827 0.08851 -0.18849 10 1PX 0.04702 0.06789 0.02723 -0.11902 0.39926 11 1PY -0.04313 -0.05689 -0.04896 0.16462 -0.15506 12 1PZ 0.50393 0.54964 0.42511 0.07053 -0.04845 13 4 C 1S 0.01285 -0.02401 0.00913 0.11240 0.13867 14 1PX -0.01436 -0.00087 -0.00355 -0.12461 0.41386 15 1PY 0.04031 -0.04867 0.02002 0.57443 -0.12556 16 1PZ -0.16651 -0.01306 -0.00301 -0.07707 -0.07864 17 5 C 1S 0.01285 0.02401 0.00913 -0.11241 0.13867 18 1PX -0.01436 0.00087 -0.00355 0.12461 0.41386 19 1PY -0.04031 -0.04867 -0.02002 0.57443 0.12556 20 1PZ 0.16651 -0.01306 0.00301 -0.07707 0.07864 21 6 C 1S 0.01016 -0.00175 -0.00827 -0.08850 -0.18849 22 1PX 0.04702 -0.06789 0.02723 0.11902 0.39926 23 1PY 0.04313 -0.05689 0.04896 0.16462 0.15506 24 1PZ -0.50393 0.54964 -0.42511 0.07053 0.04845 25 7 H 1S -0.15997 0.08551 -0.07692 -0.01986 0.06994 26 8 H 1S 0.08607 -0.05960 0.04040 -0.08587 0.14296 27 9 H 1S 0.08607 0.05960 0.04040 0.08587 0.14296 28 10 H 1S -0.15997 -0.08551 -0.07692 0.01986 0.06994 29 11 H 1S -0.00314 -0.00766 0.00705 0.15722 0.00692 30 12 H 1S -0.00314 0.00766 0.00705 -0.15722 0.00692 31 13 H 1S -0.01083 0.01362 0.01832 -0.07485 -0.16278 32 14 H 1S -0.01083 -0.01362 0.01832 0.07485 -0.16278 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20114 0.21096 0.21259 1 1 C 1S -0.18630 -0.15547 0.06298 -0.16982 -0.04865 2 1PX 0.05138 -0.11392 -0.06038 0.31804 -0.29626 3 1PY 0.35378 0.42339 -0.02574 -0.10217 -0.00439 4 1PZ 0.05442 0.03666 0.01402 0.01499 -0.05776 5 2 C 1S 0.18630 0.15547 -0.06298 -0.16982 -0.04865 6 1PX -0.05138 0.11392 0.06038 0.31804 -0.29626 7 1PY 0.35378 0.42339 -0.02574 0.10217 0.00439 8 1PZ 0.05442 0.03666 0.01402 -0.01499 0.05776 9 3 C 1S 0.10617 -0.13968 -0.01504 0.23274 -0.28381 10 1PX -0.18749 0.33452 0.09116 0.13756 -0.07122 11 1PY 0.14824 0.02656 0.02006 0.30128 0.07352 12 1PZ 0.00222 -0.02531 -0.07180 -0.00364 -0.01945 13 4 C 1S -0.25623 0.10154 0.04416 -0.14713 -0.05337 14 1PX -0.26864 0.26767 0.21447 0.00489 0.16339 15 1PY -0.24290 -0.10137 0.07818 0.12546 0.05810 16 1PZ 0.20675 -0.11191 0.38266 0.22095 0.18748 17 5 C 1S 0.25623 -0.10154 -0.04416 -0.14713 -0.05337 18 1PX 0.26864 -0.26767 -0.21447 0.00489 0.16339 19 1PY -0.24290 -0.10137 0.07818 -0.12546 -0.05810 20 1PZ 0.20675 -0.11191 0.38267 -0.22095 -0.18748 21 6 C 1S -0.10617 0.13968 0.01504 0.23274 -0.28381 22 1PX 0.18749 -0.33452 -0.09116 0.13756 -0.07122 23 1PY 0.14824 0.02656 0.02006 -0.30128 -0.07352 24 1PZ 0.00222 -0.02531 -0.07180 0.00364 0.01945 25 7 H 1S 0.12317 -0.10271 0.37277 -0.10220 -0.10902 26 8 H 1S -0.00353 -0.00059 -0.37032 0.27614 0.26368 27 9 H 1S 0.00353 0.00059 0.37032 0.27614 0.26368 28 10 H 1S -0.12317 0.10271 -0.37277 -0.10220 -0.10902 29 11 H 1S 0.06706 0.17820 0.02594 0.10830 0.27553 30 12 H 1S -0.06706 -0.17820 -0.02594 0.10830 0.27553 31 13 H 1S -0.08295 0.04922 0.01337 -0.10400 0.29951 32 14 H 1S 0.08295 -0.04922 -0.01337 -0.10400 0.29951 26 27 28 29 30 V V V V V Eigenvalues -- 0.22116 0.22422 0.22949 0.23262 0.23621 1 1 C 1S 0.37803 -0.15453 0.11194 0.27858 -0.00596 2 1PX -0.07958 0.01394 0.09921 0.12258 -0.15777 3 1PY 0.13406 -0.08548 0.10578 -0.07862 0.15211 4 1PZ 0.01052 0.01379 0.01885 0.00102 0.00744 5 2 C 1S -0.37803 -0.15453 0.11194 -0.27858 0.00596 6 1PX 0.07958 0.01394 0.09921 -0.12258 0.15777 7 1PY 0.13406 0.08548 -0.10578 -0.07862 0.15211 8 1PZ 0.01052 -0.01379 -0.01885 0.00102 0.00744 9 3 C 1S 0.30305 -0.04355 -0.20077 -0.14036 0.21800 10 1PX 0.20341 0.09272 0.01868 0.11688 0.13151 11 1PY 0.04728 0.24792 0.23510 0.25042 -0.15947 12 1PZ -0.01213 0.06660 0.01300 0.01616 -0.02870 13 4 C 1S -0.18550 -0.14354 0.24015 0.19606 0.32650 14 1PX 0.03041 -0.02035 -0.12239 -0.10580 -0.17961 15 1PY -0.01205 -0.02732 -0.14495 -0.11481 0.01880 16 1PZ -0.03924 -0.35375 0.05727 0.02126 0.04389 17 5 C 1S 0.18550 -0.14354 0.24015 -0.19606 -0.32650 18 1PX -0.03041 -0.02035 -0.12239 0.10580 0.17961 19 1PY -0.01205 0.02732 0.14495 -0.11481 0.01880 20 1PZ -0.03924 0.35375 -0.05727 0.02126 0.04389 21 6 C 1S -0.30305 -0.04355 -0.20077 0.14036 -0.21801 22 1PX -0.20341 0.09272 0.01868 -0.11688 -0.13151 23 1PY 0.04728 -0.24792 -0.23510 0.25042 -0.15947 24 1PZ -0.01213 -0.06660 -0.01300 0.01616 -0.02870 25 7 H 1S -0.16695 0.38844 -0.22260 0.17005 0.26704 26 8 H 1S -0.12784 -0.11033 -0.24841 0.22108 0.27156 27 9 H 1S 0.12784 -0.11033 -0.24840 -0.22108 -0.27156 28 10 H 1S 0.16695 0.38844 -0.22260 -0.17005 -0.26704 29 11 H 1S -0.18383 0.25504 0.34796 0.30954 -0.26583 30 12 H 1S 0.18383 0.25504 0.34796 -0.30954 0.26583 31 13 H 1S -0.28644 0.13051 -0.20177 -0.26072 0.06281 32 14 H 1S 0.28644 0.13051 -0.20177 0.26072 -0.06281 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06476 -0.30151 2 1PX -0.43918 -0.05450 3 1PY -0.15047 -0.22849 4 1PZ -0.04799 -0.03598 5 2 C 1S -0.06475 -0.30151 6 1PX 0.43918 -0.05448 7 1PY -0.15048 0.22849 8 1PZ -0.04799 0.03598 9 3 C 1S 0.13337 0.12253 10 1PX 0.07115 0.26149 11 1PY 0.30232 -0.01050 12 1PZ 0.02411 -0.03585 13 4 C 1S -0.09457 0.23918 14 1PX -0.11210 -0.07289 15 1PY -0.04844 -0.13441 16 1PZ 0.00107 0.04977 17 5 C 1S 0.09456 0.23918 18 1PX 0.11211 -0.07289 19 1PY -0.04844 0.13441 20 1PZ 0.00107 -0.04977 21 6 C 1S -0.13337 0.12253 22 1PX -0.07116 0.26149 23 1PY 0.30232 0.01051 24 1PZ 0.02411 0.03585 25 7 H 1S -0.03254 -0.19178 26 8 H 1S 0.02008 -0.19572 27 9 H 1S -0.02008 -0.19572 28 10 H 1S 0.03254 -0.19178 29 11 H 1S 0.15614 -0.08223 30 12 H 1S -0.15614 -0.08224 31 13 H 1S 0.33683 0.32083 32 14 H 1S -0.33684 0.32082 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10379 2 1PX 0.06272 1.04216 3 1PY 0.02539 0.03100 0.99236 4 1PZ 0.00589 0.00722 -0.00240 1.02859 5 2 C 1S 0.26151 -0.01145 -0.47042 -0.05192 1.10379 6 1PX -0.01145 0.08343 0.00188 0.00491 0.06272 7 1PY 0.47042 -0.00188 -0.66742 -0.10344 -0.02539 8 1PZ 0.05192 -0.00491 -0.10344 0.25519 -0.00589 9 3 C 1S 0.00145 0.00692 0.00457 -0.00218 0.32142 10 1PX -0.00210 0.00874 0.01904 0.00817 0.42639 11 1PY -0.01014 -0.00911 0.01604 0.00569 0.27208 12 1PZ -0.00254 -0.01096 0.00030 -0.00942 -0.00976 13 4 C 1S -0.02508 0.01516 0.01627 -0.01731 0.00014 14 1PX -0.02166 0.00153 0.02822 0.00120 -0.00919 15 1PY -0.00860 0.01960 -0.01547 -0.03519 -0.00282 16 1PZ 0.00872 -0.00559 -0.00469 -0.00231 -0.00258 17 5 C 1S 0.00014 0.01142 0.00315 0.00679 -0.02508 18 1PX -0.00919 0.02707 -0.01493 0.01046 -0.02166 19 1PY 0.00282 0.01784 0.00774 -0.00040 0.00860 20 1PZ 0.00258 0.00972 0.00804 -0.06769 -0.00872 21 6 C 1S 0.32142 -0.44506 0.25149 -0.00879 0.00145 22 1PX 0.42639 -0.40255 0.33516 -0.09376 -0.00210 23 1PY -0.27208 0.33575 -0.06078 -0.08026 0.01014 24 1PZ 0.00976 -0.09526 -0.07993 0.93343 0.00254 25 7 H 1S 0.01125 -0.02344 -0.00252 0.10674 0.00326 26 8 H 1S 0.03143 -0.02963 0.02998 -0.06740 0.00739 27 9 H 1S 0.00739 -0.00416 -0.00365 0.00822 0.03143 28 10 H 1S 0.00326 -0.00082 -0.00249 0.00505 0.01125 29 11 H 1S 0.04852 -0.00219 -0.07672 -0.01204 -0.01902 30 12 H 1S 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1PZ 0.99193 25 7 H 1S 0.85621 26 8 H 1S 0.86505 27 9 H 1S 0.86505 28 10 H 1S 0.85621 29 11 H 1S 0.86605 30 12 H 1S 0.86605 31 13 H 1S 0.85856 32 14 H 1S 0.85856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166899 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166899 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130161 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257080 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257080 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130161 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.856206 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865045 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865045 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856206 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866050 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.858558 0.000000 14 H 0.000000 0.858558 Mulliken charges: 1 1 C -0.166899 2 C -0.166899 3 C -0.130161 4 C -0.257080 5 C -0.257080 6 C -0.130161 7 H 0.143794 8 H 0.134955 9 H 0.134955 10 H 0.143794 11 H 0.133950 12 H 0.133950 13 H 0.141442 14 H 0.141442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025458 2 C -0.025458 3 C 0.003789 4 C 0.021669 5 C 0.021669 6 C 0.003789 APT charges: 1 1 C -0.193150 2 C -0.193150 3 C -0.114438 4 C -0.292197 5 C -0.292197 6 C -0.114438 7 H 0.141420 8 H 0.140278 9 H 0.140278 10 H 0.141420 11 H 0.156631 12 H 0.156631 13 H 0.161457 14 H 0.161457 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031692 2 C -0.031692 3 C 0.042193 4 C -0.010500 5 C -0.010500 6 C 0.042193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7503 Y= 0.0000 Z= 0.0000 Tot= 0.7503 N-N= 1.329118103101D+02 E-N=-2.262882802336D+02 KE=-1.967724287701D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075163 -1.083077 2 O -0.950882 -0.960623 3 O -0.947160 -0.948099 4 O -0.796335 -0.790573 5 O -0.758326 -0.750695 6 O -0.632440 -0.618348 7 O -0.606691 -0.625533 8 O -0.556725 -0.567550 9 O -0.531727 -0.461639 10 O -0.512119 -0.499124 11 O -0.486475 -0.475837 12 O -0.464979 -0.475983 13 O -0.429344 -0.414642 14 O -0.413602 -0.410143 15 O -0.411945 -0.412541 16 O -0.324091 -0.344215 17 V 0.021339 -0.265264 18 V 0.079938 -0.225140 19 V 0.146734 -0.177330 20 V 0.155010 -0.185488 21 V 0.170055 -0.184979 22 V 0.180743 -0.164208 23 V 0.201141 -0.229345 24 V 0.210963 -0.180943 25 V 0.212586 -0.222708 26 V 0.221164 -0.228069 27 V 0.224215 -0.209757 28 V 0.229492 -0.228385 29 V 0.232617 -0.218970 30 V 0.236210 -0.211585 31 V 0.241562 -0.159655 32 V 0.241750 -0.195362 Total kinetic energy from orbitals=-1.967724287701D+01 Exact polarizability: 58.333 0.000 57.144 0.000 0.105 20.319 Approx polarizability: 45.761 0.000 38.549 0.000 0.675 13.668 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9155 -0.2148 -0.0278 0.0197 1.7115 4.8951 Low frequencies --- 120.6491 268.2973 437.8515 Diagonal vibrational polarizability: 2.9379542 2.0006101 7.3811190 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 -- 120.6488 268.2973 437.8515 Red. masses -- 1.7162 2.1103 1.9536 Frc consts -- 0.0147 0.0895 0.2207 IR Inten -- 0.4885 0.3589 0.1422 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 -0.01 -0.01 0.12 -0.01 -0.02 0.17 2 6 0.02 -0.01 0.08 0.01 -0.01 0.12 -0.01 0.02 -0.17 3 6 0.02 0.00 0.06 -0.01 0.00 -0.18 0.02 -0.01 0.12 4 6 -0.03 -0.04 -0.14 0.03 0.00 0.05 0.00 -0.01 0.00 5 6 -0.03 0.04 0.14 -0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.02 0.00 -0.06 0.01 0.00 -0.18 0.02 0.01 -0.12 7 1 -0.28 0.25 0.22 -0.29 0.03 0.12 -0.21 0.04 0.06 8 1 0.12 -0.04 0.42 0.10 0.00 0.26 0.12 0.01 0.18 9 1 0.12 0.04 -0.42 -0.10 0.00 0.26 0.12 -0.01 -0.18 10 1 -0.28 -0.25 -0.22 0.29 0.03 0.12 -0.21 -0.04 -0.06 11 1 0.05 -0.02 0.17 -0.04 0.04 -0.49 0.03 -0.02 0.21 12 1 0.05 0.02 -0.17 0.04 0.04 -0.49 0.03 0.02 -0.21 13 1 0.03 0.03 -0.23 -0.03 0.00 0.18 -0.04 -0.08 0.55 14 1 0.03 -0.03 0.23 0.03 0.00 0.18 -0.04 0.08 -0.55 4 5 6 A A A Frequencies -- 493.9118 550.5284 711.6855 Red. masses -- 3.7263 5.9360 1.3254 Frc consts -- 0.5356 1.0600 0.3955 IR Inten -- 7.3234 0.5008 88.4745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.14 -0.02 0.22 -0.03 0.01 -0.07 -0.05 0.02 2 6 0.15 -0.14 -0.02 0.22 0.03 -0.01 0.07 -0.05 0.02 3 6 0.11 -0.05 0.03 0.00 0.37 0.01 0.03 0.03 0.01 4 6 0.17 0.17 -0.06 -0.19 0.05 0.04 0.01 0.03 0.06 5 6 -0.17 0.17 -0.06 -0.19 -0.05 -0.04 -0.01 0.03 0.06 6 6 -0.11 -0.05 0.03 0.00 -0.37 -0.01 -0.03 0.03 0.01 7 1 -0.34 0.31 0.02 -0.23 -0.01 -0.02 0.30 -0.19 -0.07 8 1 -0.13 0.05 0.12 -0.05 0.15 -0.02 -0.19 0.10 -0.30 9 1 0.13 0.05 0.12 -0.05 -0.15 0.02 0.19 0.10 -0.30 10 1 0.34 0.31 0.02 -0.23 0.01 0.02 -0.30 -0.19 -0.07 11 1 -0.05 -0.06 0.26 -0.06 0.36 -0.12 -0.08 0.07 -0.36 12 1 0.05 -0.06 0.26 -0.06 -0.36 0.12 0.08 0.07 -0.36 13 1 -0.20 -0.06 0.10 0.09 0.19 0.07 -0.06 0.01 -0.26 14 1 0.20 -0.06 0.10 0.09 -0.19 -0.07 0.06 0.01 -0.26 7 8 9 A A A Frequencies -- 794.8939 824.6738 897.5701 Red. masses -- 1.4095 1.2475 3.1152 Frc consts -- 0.5247 0.4999 1.4787 IR Inten -- 37.9693 1.2227 2.3261 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.05 -0.01 0.01 -0.06 0.15 0.09 0.00 2 6 -0.05 0.03 0.05 -0.01 -0.01 0.06 -0.15 0.09 0.00 3 6 0.00 -0.06 0.06 0.00 -0.02 0.05 0.01 -0.18 -0.05 4 6 0.03 0.01 -0.06 0.02 0.00 0.06 0.13 0.09 0.06 5 6 -0.03 0.01 -0.06 0.02 0.00 -0.06 -0.13 0.09 0.06 6 6 0.00 -0.06 0.06 0.00 0.02 -0.05 -0.01 -0.18 -0.05 7 1 -0.11 0.26 0.01 -0.22 0.01 0.02 0.09 -0.23 -0.06 8 1 0.02 -0.09 0.11 0.14 -0.01 0.14 -0.26 0.27 -0.34 9 1 -0.02 -0.09 0.11 0.14 0.01 -0.14 0.26 0.27 -0.34 10 1 0.11 0.26 0.01 -0.22 -0.01 -0.02 -0.09 -0.23 -0.06 11 1 0.01 -0.02 -0.27 -0.07 0.05 -0.60 0.04 -0.17 0.05 12 1 -0.01 -0.02 -0.27 -0.07 -0.05 0.60 -0.04 -0.17 0.05 13 1 0.10 0.10 -0.54 -0.02 -0.02 0.16 0.11 0.09 0.19 14 1 -0.10 0.10 -0.54 -0.02 0.02 -0.16 -0.11 0.09 0.19 10 11 12 A A A Frequencies -- 949.3546 952.7264 977.6382 Red. masses -- 1.3629 1.6767 2.3241 Frc consts -- 0.7237 0.8967 1.3088 IR Inten -- 0.9290 1.0276 6.0584 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 0.03 0.02 -0.12 -0.03 0.01 -0.10 2 6 -0.02 0.01 -0.08 0.03 -0.02 0.12 -0.03 -0.01 0.10 3 6 0.01 -0.02 0.09 0.03 -0.03 0.00 -0.07 0.08 -0.06 4 6 0.00 0.00 -0.01 -0.07 -0.06 -0.06 0.13 0.13 -0.01 5 6 0.00 0.00 -0.01 -0.07 0.06 0.06 0.13 -0.13 0.01 6 6 -0.01 -0.02 0.09 0.03 0.03 0.00 -0.07 -0.08 0.06 7 1 0.04 0.17 0.00 0.21 0.00 -0.03 0.00 0.00 0.04 8 1 -0.03 -0.09 0.04 -0.19 0.09 -0.19 0.12 -0.24 0.17 9 1 0.03 -0.09 0.04 -0.19 -0.09 0.19 0.12 0.24 -0.17 10 1 -0.04 0.17 0.00 0.21 0.00 0.03 0.00 0.00 -0.04 11 1 -0.03 0.04 -0.50 0.12 -0.04 0.03 -0.26 0.05 0.29 12 1 0.03 0.04 -0.50 0.12 0.04 -0.03 -0.26 -0.05 -0.29 13 1 -0.03 -0.06 0.43 -0.02 -0.07 0.57 -0.13 0.05 0.39 14 1 0.03 -0.06 0.43 -0.02 0.07 -0.57 -0.13 -0.05 -0.39 13 14 15 A A A Frequencies -- 1034.1375 1045.2331 1076.0592 Red. masses -- 2.1961 1.7755 2.4824 Frc consts -- 1.3838 1.1429 1.6935 IR Inten -- 1.4511 13.8468 1.8297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.05 -0.02 0.01 0.12 0.18 0.04 2 6 -0.01 -0.01 -0.05 -0.05 -0.02 0.01 0.12 -0.18 -0.04 3 6 -0.02 0.03 0.13 -0.06 0.11 0.01 0.00 -0.11 -0.02 4 6 0.04 0.06 -0.16 0.13 -0.03 -0.01 -0.06 0.04 0.01 5 6 0.04 -0.06 0.16 -0.13 -0.03 -0.01 -0.06 -0.04 -0.01 6 6 -0.02 -0.03 -0.13 0.06 0.11 0.01 0.00 0.11 0.02 7 1 0.40 -0.09 0.01 -0.10 -0.08 -0.01 -0.15 -0.05 0.02 8 1 -0.22 -0.14 -0.16 -0.34 -0.37 -0.05 -0.09 -0.08 -0.01 9 1 -0.22 0.14 0.16 0.34 -0.37 -0.05 -0.09 0.08 0.01 10 1 0.40 0.09 -0.01 0.10 -0.08 -0.01 -0.15 0.05 -0.02 11 1 -0.21 0.08 -0.34 -0.10 0.08 0.03 -0.56 -0.10 0.08 12 1 -0.21 -0.08 0.34 0.10 0.08 0.03 -0.56 0.10 -0.08 13 1 -0.05 0.11 -0.08 0.22 -0.35 -0.02 0.08 0.23 0.01 14 1 -0.05 -0.11 0.08 -0.22 -0.35 -0.02 0.08 -0.23 -0.01 16 17 18 A A A Frequencies -- 1132.1591 1146.9722 1174.0272 Red. masses -- 1.1554 1.1385 1.2086 Frc consts -- 0.8726 0.8824 0.9815 IR Inten -- 5.2895 2.0237 0.1165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.03 0.01 2 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.01 3 6 0.00 -0.02 -0.06 -0.01 0.00 0.02 -0.04 0.01 0.00 4 6 -0.02 0.00 0.05 0.00 -0.04 0.06 0.04 -0.07 0.00 5 6 0.02 0.00 0.05 0.00 0.04 -0.06 0.04 0.07 0.00 6 6 0.00 -0.02 -0.06 -0.01 0.00 -0.02 -0.04 -0.01 0.00 7 1 0.34 0.48 0.01 0.11 0.45 -0.03 0.05 -0.03 -0.01 8 1 -0.21 -0.29 -0.02 -0.24 -0.44 0.04 0.14 0.22 0.01 9 1 0.21 -0.29 -0.02 -0.24 0.44 -0.04 0.14 -0.22 -0.01 10 1 -0.34 0.48 0.01 0.11 -0.45 0.03 0.05 0.03 0.01 11 1 0.04 -0.03 0.11 0.09 0.00 -0.01 0.09 -0.01 0.00 12 1 -0.04 -0.03 0.11 0.09 0.00 0.01 0.09 0.01 0.00 13 1 -0.05 0.08 0.02 -0.05 0.13 0.01 -0.28 0.57 0.03 14 1 0.05 0.08 0.02 -0.05 -0.13 -0.01 -0.28 -0.57 -0.03 19 20 21 A A A Frequencies -- 1202.5848 1210.6370 1262.4621 Red. masses -- 1.0215 1.0491 1.1154 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1092 3.3944 16.8823 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 4 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 0.06 0.03 -0.02 5 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 -0.06 0.03 -0.02 6 6 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 7 1 -0.03 -0.10 -0.01 0.28 0.39 -0.05 0.43 -0.21 -0.16 8 1 -0.05 -0.14 0.04 0.21 0.30 0.02 0.20 -0.10 0.43 9 1 0.05 -0.14 0.04 0.21 -0.30 -0.02 -0.20 -0.10 0.43 10 1 0.03 -0.10 -0.01 0.28 -0.39 0.05 -0.43 -0.21 -0.16 11 1 -0.57 0.01 0.05 -0.32 0.02 0.02 0.04 -0.01 0.00 12 1 0.57 0.01 0.05 -0.32 -0.02 -0.02 -0.04 -0.01 0.00 13 1 -0.16 0.33 0.03 0.06 -0.14 -0.01 0.01 -0.02 0.00 14 1 0.16 0.33 0.03 0.06 0.14 0.01 -0.01 -0.02 0.00 22 23 24 A A A Frequencies -- 1266.3090 1301.6102 1311.5527 Red. masses -- 1.1004 2.5130 1.2958 Frc consts -- 1.0396 2.5084 1.3133 IR Inten -- 35.8019 11.2470 0.8731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.06 -0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.01 3 6 0.00 0.00 0.00 0.04 -0.07 0.00 -0.08 0.02 0.01 4 6 0.05 0.03 -0.02 -0.10 0.23 0.00 -0.01 0.04 -0.01 5 6 0.05 -0.03 0.02 -0.10 -0.23 0.00 0.01 0.04 -0.01 6 6 0.00 0.00 0.00 0.04 0.07 0.00 0.08 0.02 0.01 7 1 -0.36 0.30 0.14 0.21 0.27 -0.03 -0.11 -0.18 0.01 8 1 -0.16 0.19 -0.44 0.19 0.17 0.08 -0.14 -0.21 0.01 9 1 -0.16 -0.19 0.44 0.19 -0.17 -0.08 0.14 -0.21 0.01 10 1 -0.36 -0.30 -0.14 0.21 -0.27 0.03 0.11 -0.18 0.01 11 1 0.00 0.00 0.00 0.41 -0.06 -0.06 0.40 0.00 -0.05 12 1 0.00 0.00 0.00 0.41 0.06 0.06 -0.40 0.00 -0.05 13 1 -0.02 0.03 0.00 -0.12 0.24 0.03 -0.20 0.41 0.03 14 1 -0.02 -0.03 0.00 -0.12 -0.24 -0.03 0.20 0.41 0.03 25 26 27 A A A Frequencies -- 1353.5495 1376.3587 1755.1680 Red. masses -- 1.9365 2.4295 9.2174 Frc consts -- 2.0903 2.7116 16.7300 IR Inten -- 16.7767 1.5669 4.8040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.20 0.02 -0.31 0.30 0.00 2 6 0.02 0.04 0.00 0.02 -0.20 -0.02 -0.31 -0.30 0.00 3 6 0.08 -0.06 -0.01 -0.14 0.04 0.02 0.39 0.18 -0.02 4 6 -0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 5 6 0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 6 6 -0.08 -0.06 -0.01 -0.14 -0.04 -0.02 0.39 -0.18 0.02 7 1 -0.14 -0.31 0.01 0.06 0.07 -0.01 -0.06 -0.05 0.04 8 1 -0.20 -0.45 0.09 0.08 0.10 0.00 -0.10 -0.14 -0.06 9 1 0.20 -0.45 0.09 0.08 -0.10 0.00 -0.10 0.14 0.06 10 1 0.14 -0.31 0.01 0.06 -0.07 0.01 -0.06 0.05 -0.04 11 1 -0.04 -0.03 -0.01 0.52 -0.01 -0.06 0.00 0.18 0.03 12 1 0.04 -0.03 -0.01 0.52 0.01 0.06 0.00 -0.18 -0.03 13 1 0.13 -0.26 -0.02 0.23 -0.29 -0.02 -0.22 0.04 -0.02 14 1 -0.13 -0.26 -0.02 0.23 0.29 0.02 -0.22 -0.04 0.02 28 29 30 A A A Frequencies -- 1776.7071 2657.3672 2675.8161 Red. masses -- 9.0380 1.0776 1.0881 Frc consts -- 16.8096 4.4833 4.5901 IR Inten -- 3.3347 1.7874 78.8796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.00 0.02 0.01 0.05 0.02 0.01 0.06 5 6 -0.05 0.00 0.00 0.02 -0.01 -0.05 -0.02 0.01 0.06 6 6 0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.05 0.03 0.15 -0.06 0.53 -0.15 0.07 -0.49 8 1 -0.08 -0.09 -0.07 -0.32 0.21 0.20 0.36 -0.23 -0.22 9 1 0.08 -0.09 -0.07 -0.32 -0.21 -0.20 -0.36 -0.23 -0.22 10 1 0.05 -0.05 0.03 0.15 0.06 -0.53 0.15 0.07 -0.49 11 1 0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 12 1 -0.05 -0.19 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 2736.9920 2737.9944 2748.4074 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6434 4.6191 4.7585 IR Inten -- 16.6584 55.0631 79.9933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 3 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 4 6 0.03 0.03 -0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 5 6 -0.03 0.03 -0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 7 1 0.11 -0.04 0.46 0.10 -0.04 0.42 0.00 0.00 -0.01 8 1 0.37 -0.24 -0.27 0.39 -0.25 -0.28 -0.04 0.02 0.03 9 1 -0.37 -0.24 -0.27 0.39 0.25 0.28 0.04 0.02 0.03 10 1 -0.11 -0.04 0.46 0.10 0.04 -0.42 0.00 0.00 -0.01 11 1 0.00 0.06 0.00 0.00 -0.08 -0.01 0.02 0.57 0.06 12 1 0.00 0.06 0.00 0.00 0.08 0.01 -0.02 0.57 0.06 13 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.37 -0.18 -0.06 14 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.37 -0.18 -0.06 34 35 36 A A A Frequencies -- 2751.9722 2759.9835 2769.1866 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8856 IR Inten -- 69.9350 93.0150 68.1839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.04 0.02 0.01 0.05 0.02 0.01 2 6 -0.03 0.00 0.00 -0.04 0.02 0.01 0.05 -0.02 -0.01 3 6 -0.01 -0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.03 8 1 0.04 -0.02 -0.03 0.02 -0.02 -0.02 0.04 -0.03 -0.03 9 1 0.04 0.02 0.03 -0.02 -0.02 -0.02 0.04 0.03 0.03 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.03 11 1 0.02 0.61 0.06 -0.02 -0.41 -0.04 0.01 0.34 0.04 12 1 0.02 -0.61 -0.06 0.02 -0.41 -0.04 0.01 -0.34 -0.04 13 1 0.31 0.15 0.05 -0.51 -0.25 -0.08 -0.54 -0.27 -0.08 14 1 0.31 -0.15 -0.05 0.51 -0.25 -0.08 -0.54 0.27 0.08 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.04616 360.29503 681.95574 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00137 Z 0.00000 -0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24395 0.24040 0.12701 Rotational constants (GHZ): 5.08312 5.00906 2.64642 Zero-point vibrational energy 300520.0 (Joules/Mol) 71.82601 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.59 386.02 629.97 710.63 792.09 (Kelvin) 1023.96 1143.67 1186.52 1291.40 1365.91 1370.76 1406.60 1487.89 1503.86 1548.21 1628.92 1650.24 1689.16 1730.25 1741.83 1816.40 1821.93 1872.72 1887.03 1947.45 1980.27 2525.29 2556.28 3823.35 3849.90 3937.92 3939.36 3954.34 3959.47 3971.00 3984.24 Zero-point correction= 0.114462 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085832 Sum of electronic and zero-point Energies= 0.145508 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.282 73.563 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.320 8.537 Vibration 1 0.609 1.932 3.090 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.833 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.331175D-39 -39.479942 -90.905927 Total V=0 0.147512D+14 13.168828 30.322347 Vib (Bot) 0.111240D-51 -51.953738 -119.627903 Vib (Bot) 1 0.169357D+01 0.228802 0.526837 Vib (Bot) 2 0.720950D+00 -0.142095 -0.327186 Vib (Bot) 3 0.395491D+00 -0.402863 -0.927627 Vib (Bot) 4 0.334552D+00 -0.475537 -1.094964 Vib (Bot) 5 0.284913D+00 -0.545287 -1.255570 Vib (V=0) 0.495487D+01 0.695032 1.600371 Vib (V=0) 1 0.226583D+01 0.355228 0.817943 Vib (V=0) 2 0.137736D+01 0.139049 0.320172 Vib (V=0) 3 0.113751D+01 0.055953 0.128838 Vib (V=0) 4 0.110160D+01 0.042025 0.096765 Vib (V=0) 5 0.107548D+01 0.031602 0.072766 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105729D+06 5.024196 11.568639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008902 0.000010329 0.000002822 2 6 -0.000008948 0.000010288 -0.000002810 3 6 0.000011842 -0.000060791 0.000014756 4 6 -0.000076612 0.000064224 -0.000004034 5 6 0.000076581 0.000064268 0.000003943 6 6 -0.000011802 -0.000060875 -0.000014677 7 1 0.000008456 -0.000001149 -0.000014742 8 1 0.000006334 -0.000014674 0.000005137 9 1 -0.000006332 -0.000014664 -0.000005109 10 1 -0.000008427 -0.000001146 0.000014740 11 1 -0.000001054 0.000000115 -0.000000943 12 1 0.000001049 0.000000118 0.000000950 13 1 0.000000548 0.000001978 0.000001366 14 1 -0.000000536 0.000001978 -0.000001399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076612 RMS 0.000026584 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072148 RMS 0.000013508 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 --- 0.00097 0.00605 0.00996 0.01631 0.01946 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03562 Eigenvalues --- 0.03941 0.07336 0.07926 0.07928 0.09532 Eigenvalues --- 0.10344 0.10565 0.10713 0.10907 0.14474 Eigenvalues --- 0.14635 0.15896 0.24751 0.25233 0.25328 Eigenvalues --- 0.25400 0.26479 0.27523 0.27750 0.28135 Eigenvalues --- 0.34101 0.37331 0.39323 0.42060 0.67505 Eigenvalues --- 0.72971 Angle between quadratic step and forces= 75.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019820 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76795 -0.00002 0.00000 -0.00005 -0.00005 2.76790 R2 2.53658 -0.00002 0.00000 -0.00003 -0.00003 2.53654 R3 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R4 2.53658 -0.00002 0.00000 -0.00003 -0.00003 2.53654 R5 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R6 2.83783 0.00005 0.00000 0.00018 0.00018 2.83801 R7 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05388 R8 2.91157 -0.00007 0.00000 -0.00024 -0.00024 2.91133 R9 2.09254 -0.00002 0.00000 -0.00005 -0.00005 2.09249 R10 2.10154 -0.00002 0.00000 -0.00006 -0.00006 2.10148 R11 2.83783 0.00005 0.00000 0.00018 0.00018 2.83801 R12 2.10154 -0.00002 0.00000 -0.00006 -0.00006 2.10148 R13 2.09254 -0.00002 0.00000 -0.00005 -0.00005 2.09249 R14 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05388 A1 2.10498 0.00000 0.00000 0.00001 0.00001 2.10500 A2 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A3 2.13633 0.00000 0.00000 -0.00002 -0.00002 2.13631 A4 2.10498 0.00000 0.00000 0.00001 0.00001 2.10500 A5 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A6 2.13633 0.00000 0.00000 -0.00002 -0.00002 2.13631 A7 2.12765 0.00000 0.00000 0.00003 0.00003 2.12768 A8 2.13621 0.00000 0.00000 0.00004 0.00004 2.13625 A9 2.01888 0.00000 0.00000 -0.00006 -0.00006 2.01882 A10 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A11 1.92591 0.00000 0.00000 -0.00014 -0.00014 1.92577 A12 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88455 A13 1.90960 0.00000 0.00000 0.00005 0.00005 1.90965 A14 1.91223 0.00000 0.00000 0.00001 0.00001 1.91224 A15 1.84829 0.00000 0.00000 0.00003 0.00003 1.84832 A16 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A17 1.91223 0.00000 0.00000 0.00001 0.00001 1.91224 A18 1.90960 0.00000 0.00000 0.00005 0.00005 1.90965 A19 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88455 A20 1.92591 0.00000 0.00000 -0.00014 -0.00014 1.92577 A21 1.84829 0.00000 0.00000 0.00003 0.00003 1.84832 A22 2.12765 0.00000 0.00000 0.00003 0.00003 2.12768 A23 2.13621 0.00000 0.00000 0.00004 0.00004 2.13625 A24 2.01888 0.00000 0.00000 -0.00006 -0.00006 2.01882 D1 -0.18614 0.00000 0.00000 0.00018 0.00018 -0.18596 D2 2.95299 0.00000 0.00000 0.00019 0.00019 2.95318 D3 2.95299 0.00000 0.00000 0.00019 0.00019 2.95318 D4 -0.19106 0.00000 0.00000 0.00020 0.00020 -0.19086 D5 -0.02730 0.00000 0.00000 -0.00002 -0.00002 -0.02732 D6 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D7 3.11689 0.00000 0.00000 -0.00003 -0.00003 3.11686 D8 0.00859 0.00000 0.00000 -0.00001 -0.00001 0.00858 D9 -0.02730 0.00000 0.00000 -0.00002 -0.00002 -0.02732 D10 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D11 3.11689 0.00000 0.00000 -0.00003 -0.00003 3.11686 D12 0.00859 0.00000 0.00000 -0.00001 -0.00001 0.00858 D13 0.40892 0.00000 0.00000 -0.00022 -0.00022 0.40870 D14 2.55768 0.00000 0.00000 -0.00022 -0.00022 2.55746 D15 -1.71298 0.00001 0.00000 -0.00026 -0.00026 -1.71324 D16 -2.76387 0.00000 0.00000 -0.00024 -0.00024 -2.76410 D17 -0.61510 0.00000 0.00000 -0.00024 -0.00024 -0.61534 D18 1.39742 0.00000 0.00000 -0.00028 -0.00028 1.39714 D19 -0.57018 0.00000 0.00000 0.00035 0.00035 -0.56983 D20 1.53615 0.00000 0.00000 0.00038 0.00038 1.53653 D21 -2.72790 0.00000 0.00000 0.00046 0.00046 -2.72744 D22 -2.72790 0.00000 0.00000 0.00046 0.00046 -2.72744 D23 -0.62157 0.00000 0.00000 0.00049 0.00049 -0.62108 D24 1.39757 0.00000 0.00000 0.00056 0.00056 1.39813 D25 1.53615 0.00000 0.00000 0.00038 0.00038 1.53653 D26 -2.64070 0.00000 0.00000 0.00041 0.00041 -2.64029 D27 -0.62157 0.00000 0.00000 0.00049 0.00049 -0.62108 D28 0.40892 0.00000 0.00000 -0.00022 -0.00022 0.40870 D29 -2.76387 0.00000 0.00000 -0.00024 -0.00024 -2.76410 D30 -1.71298 0.00001 0.00000 -0.00026 -0.00026 -1.71324 D31 1.39742 0.00000 0.00000 -0.00028 -0.00028 1.39714 D32 2.55768 0.00000 0.00000 -0.00022 -0.00022 2.55746 D33 -0.61510 0.00000 0.00000 -0.00024 -0.00024 -0.61534 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-2.381878D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5017 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5407 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.1073 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1121 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5017 -DE/DX = 0.0001 ! ! R12 R(5,7) 1.1121 -DE/DX = 0.0 ! ! R13 R(5,8) 1.1073 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6067 -DE/DX = 0.0 ! ! A2 A(2,1,13) 116.9904 -DE/DX = 0.0 ! ! A3 A(6,1,13) 122.4027 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6067 -DE/DX = 0.0 ! ! A5 A(1,2,14) 116.9904 -DE/DX = 0.0 ! ! A6 A(3,2,14) 122.4027 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9052 -DE/DX = 0.0 ! ! A8 A(2,3,11) 122.396 -DE/DX = 0.0 ! ! A9 A(4,3,11) 115.6736 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3635 -DE/DX = 0.0 ! ! A11 A(3,4,9) 110.3463 -DE/DX = 0.0 ! ! A12 A(3,4,10) 107.9771 -DE/DX = 0.0 ! ! A13 A(5,4,9) 109.4118 -DE/DX = 0.0 ! ! A14 A(5,4,10) 109.5625 -DE/DX = 0.0 ! ! A15 A(9,4,10) 105.8992 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3635 -DE/DX = 0.0 ! ! A17 A(4,5,7) 109.5626 -DE/DX = 0.0 ! ! A18 A(4,5,8) 109.4118 -DE/DX = 0.0 ! ! A19 A(6,5,7) 107.9771 -DE/DX = 0.0 ! ! A20 A(6,5,8) 110.3463 -DE/DX = 0.0 ! ! A21 A(7,5,8) 105.8992 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9052 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.396 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6736 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.6651 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 169.194 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 169.194 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) -10.947 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5642 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6565 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 178.5845 -DE/DX = 0.0 ! ! D8 D(13,1,6,12) 0.4923 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.5642 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -179.6564 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 178.5846 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.4923 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.4294 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 146.5445 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) -98.1467 -DE/DX = 0.0 ! ! D16 D(11,3,4,5) -158.3579 -DE/DX = 0.0 ! ! D17 D(11,3,4,9) -35.2428 -DE/DX = 0.0 ! ! D18 D(11,3,4,10) 80.066 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -32.6689 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) 88.015 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) -156.297 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -156.297 -DE/DX = 0.0 ! ! D23 D(9,4,5,7) -35.6131 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 80.0749 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 88.015 -DE/DX = 0.0 ! ! D26 D(10,4,5,7) -151.3011 -DE/DX = 0.0 ! ! D27 D(10,4,5,8) -35.6131 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 23.4294 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -158.3578 -DE/DX = 0.0 ! ! D30 D(7,5,6,1) -98.1467 -DE/DX = 0.0 ! ! D31 D(7,5,6,12) 80.0661 -DE/DX = 0.0 ! ! D32 D(8,5,6,1) 146.5445 -DE/DX = 0.0 ! ! D33 D(8,5,6,12) -35.2427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C6H8|JJR115|19-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Optim isation of diene ex 2 PM6||0,1|C,-3.0119925756,-0.9184027701,-0.101099 838|C,-1.5648800967,-0.9182966384,0.1254240386|C,-0.873045238,0.231977 2245,0.1242991639|C,-1.5329009578,1.5547650706,-0.1402108397|C,-3.0438 362722,1.5550003203,0.1613529065|C,-3.7037644488,0.2319095204,-0.10145 54605|H,-3.210291311,1.8153972451,1.2296342546|H,-3.5362168022,2.35423 57798,-0.4259688795|H,-1.0404765972,2.3547281977,0.446082553|H,-1.3664 320198,1.8137788526,-1.2088261988|H,0.2015532211,0.2653364565,0.283750 7837|H,-4.778360989,0.2651224205,-0.2609504091|H,-3.4851995381,-1.8828 468523,-0.2680794997|H,-1.0917260948,-1.8825509373,0.2936452349||Versi 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 18:51:32 2018.