Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\stl14\Comp lab\tutorial 1\exercise 1\TS_opt+freq_mo.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38813 -1.40857 0.50952 H -0.28034 -2.47952 0.40018 H -0.0703 -1.04067 1.48008 C -1.26437 -0.69852 -0.28523 H -1.85352 -1.21218 -1.04448 C -1.25604 0.71253 -0.28494 H -1.83915 1.23351 -1.04383 C -0.37103 1.41179 0.50992 H -0.05816 1.03984 1.48063 H -0.25145 2.48164 0.40153 C 1.45993 0.68327 -0.25403 H 1.991 1.23653 0.51044 H 1.29957 1.23621 -1.17176 C 1.45285 -0.6985 -0.254 H 1.28614 -1.25005 -1.17135 H 1.977 -1.25733 0.51108 Add virtual bond connecting atoms C11 and C8 Dist= 3.99D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 estimate D2E/DX2 ! ! R2 R(1,3) 1.0855 estimate D2E/DX2 ! ! R3 R(1,4) 1.3797 estimate D2E/DX2 ! ! R4 R(1,14) 2.1157 estimate D2E/DX2 ! ! R5 R(4,5) 1.0897 estimate D2E/DX2 ! ! R6 R(4,6) 1.4111 estimate D2E/DX2 ! ! R7 R(6,7) 1.0897 estimate D2E/DX2 ! ! R8 R(6,8) 1.3799 estimate D2E/DX2 ! ! R9 R(8,9) 1.0856 estimate D2E/DX2 ! ! R10 R(8,10) 1.082 estimate D2E/DX2 ! ! R11 R(8,11) 2.1135 estimate D2E/DX2 ! ! R12 R(11,12) 1.0828 estimate D2E/DX2 ! ! R13 R(11,13) 1.0834 estimate D2E/DX2 ! ! R14 R(11,14) 1.3818 estimate D2E/DX2 ! ! R15 R(14,15) 1.0833 estimate D2E/DX2 ! ! R16 R(14,16) 1.0828 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.3705 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.9636 estimate D2E/DX2 ! ! A3 A(2,1,14) 102.0671 estimate D2E/DX2 ! ! A4 A(3,1,4) 121.7726 estimate D2E/DX2 ! ! A5 A(3,1,14) 87.3713 estimate D2E/DX2 ! ! A6 A(4,1,14) 99.9053 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.1403 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.7145 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.3414 estimate D2E/DX2 ! ! A10 A(4,6,7) 118.3462 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.7082 estimate D2E/DX2 ! ! A12 A(7,6,8) 120.14 estimate D2E/DX2 ! ! A13 A(6,8,9) 121.7558 estimate D2E/DX2 ! ! A14 A(6,8,10) 120.9492 estimate D2E/DX2 ! ! A15 A(6,8,11) 99.9468 estimate D2E/DX2 ! ! A16 A(9,8,10) 113.3607 estimate D2E/DX2 ! ! A17 A(9,8,11) 87.4453 estimate D2E/DX2 ! ! A18 A(10,8,11) 102.0567 estimate D2E/DX2 ! ! A19 A(8,11,12) 89.6321 estimate D2E/DX2 ! ! A20 A(8,11,13) 90.1171 estimate D2E/DX2 ! ! A21 A(8,11,14) 109.8922 estimate D2E/DX2 ! ! A22 A(12,11,13) 114.1965 estimate D2E/DX2 ! ! A23 A(12,11,14) 120.8922 estimate D2E/DX2 ! ! A24 A(13,11,14) 120.6396 estimate D2E/DX2 ! ! A25 A(1,14,11) 109.8816 estimate D2E/DX2 ! ! A26 A(1,14,15) 90.0464 estimate D2E/DX2 ! ! A27 A(1,14,16) 89.5998 estimate D2E/DX2 ! ! A28 A(11,14,15) 120.6575 estimate D2E/DX2 ! ! A29 A(11,14,16) 120.9071 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.2094 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.6641 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -170.2279 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -156.9777 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 33.4585 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 109.9617 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -59.6021 estimate D2E/DX2 ! ! D7 D(2,1,14,11) 176.8834 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 54.0283 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -60.1814 estimate D2E/DX2 ! ! D10 D(3,1,14,11) -69.7726 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 167.3723 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 53.1627 estimate D2E/DX2 ! ! D13 D(4,1,14,11) 52.0346 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -70.8204 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 174.9699 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 169.7566 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0206 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0091 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -169.727 estimate D2E/DX2 ! ! D20 D(4,6,8,9) -33.5188 estimate D2E/DX2 ! ! D21 D(4,6,8,10) 170.2891 estimate D2E/DX2 ! ! D22 D(4,6,8,11) 59.6529 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 156.9287 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 0.7366 estimate D2E/DX2 ! ! D25 D(7,6,8,11) -109.8997 estimate D2E/DX2 ! ! D26 D(6,8,11,12) -175.0465 estimate D2E/DX2 ! ! D27 D(6,8,11,13) 70.7573 estimate D2E/DX2 ! ! D28 D(6,8,11,14) -52.1114 estimate D2E/DX2 ! ! D29 D(9,8,11,12) -53.2409 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -167.4371 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 69.6942 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 60.1084 estimate D2E/DX2 ! ! D33 D(10,8,11,13) -54.0878 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -176.9565 estimate D2E/DX2 ! ! D35 D(8,11,14,1) 0.0418 estimate D2E/DX2 ! ! D36 D(8,11,14,15) 102.4785 estimate D2E/DX2 ! ! D37 D(8,11,14,16) -101.9538 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 102.0782 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -155.4851 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0826 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -102.4827 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -0.046 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 155.5217 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388132 -1.408572 0.509515 2 1 0 -0.280342 -2.479521 0.400177 3 1 0 -0.070296 -1.040666 1.480082 4 6 0 -1.264372 -0.698515 -0.285232 5 1 0 -1.853515 -1.212184 -1.044482 6 6 0 -1.256035 0.712527 -0.284938 7 1 0 -1.839145 1.233505 -1.043828 8 6 0 -0.371033 1.411791 0.509922 9 1 0 -0.058158 1.039837 1.480630 10 1 0 -0.251445 2.481640 0.401530 11 6 0 1.459925 0.683271 -0.254026 12 1 0 1.991001 1.236530 0.510438 13 1 0 1.299572 1.236205 -1.171764 14 6 0 1.452845 -0.698496 -0.253995 15 1 0 1.286137 -1.250048 -1.171345 16 1 0 1.977000 -1.257331 0.511080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.085530 1.811248 0.000000 4 C 1.379710 2.147110 2.158522 0.000000 5 H 2.144953 2.483557 3.095596 1.089682 0.000000 6 C 2.425587 3.407423 2.755895 1.411067 2.153695 7 H 3.391000 4.278035 3.830248 2.153725 2.445731 8 C 2.820415 3.893915 2.654468 2.425637 3.391043 9 H 2.654553 3.688174 2.080538 2.755919 3.830287 10 H 3.894110 4.961245 3.688188 3.407499 4.278074 11 C 2.893807 3.668755 2.884556 3.054849 3.898263 12 H 3.557645 4.356626 3.220990 3.869747 4.816044 13 H 3.559479 4.332868 3.754060 3.332100 3.994092 14 C 2.115739 2.569811 2.333251 2.717397 3.438133 15 H 2.377729 2.536758 2.985602 2.755809 3.142442 16 H 2.369963 2.569366 2.275375 3.384210 4.134568 6 7 8 9 10 6 C 0.000000 7 H 1.089656 0.000000 8 C 1.379855 2.145059 0.000000 9 H 2.158535 3.095531 1.085594 0.000000 10 H 2.147138 2.483484 1.081955 1.811246 0.000000 11 C 2.716293 3.436627 2.113472 2.332541 2.567620 12 H 3.383851 4.133494 2.368527 2.275745 2.567241 13 H 2.755327 3.141324 2.376935 2.986166 2.536142 14 C 3.054501 3.897905 2.891956 2.883376 3.667095 15 H 3.331675 3.993956 3.557845 3.752822 4.331696 16 H 3.868656 4.815077 3.554922 3.218521 4.354064 11 12 13 14 15 11 C 0.000000 12 H 1.082840 0.000000 13 H 1.083371 1.818757 0.000000 14 C 1.381785 2.149022 2.146826 0.000000 15 H 2.146951 3.083553 2.486289 1.083297 0.000000 16 H 2.149114 2.493900 3.083601 1.082763 1.818763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388130 -1.408572 0.509515 2 1 0 -0.280339 -2.479521 0.400177 3 1 0 -0.070295 -1.040666 1.480082 4 6 0 -1.264371 -0.698516 -0.285232 5 1 0 -1.853514 -1.212186 -1.044482 6 6 0 -1.256036 0.712526 -0.284938 7 1 0 -1.839146 1.233503 -1.043828 8 6 0 -0.371034 1.411791 0.509922 9 1 0 -0.058159 1.039837 1.480630 10 1 0 -0.251448 2.481640 0.401530 11 6 0 1.459924 0.683272 -0.254026 12 1 0 1.991000 1.236532 0.510438 13 1 0 1.299571 1.236206 -1.171764 14 6 0 1.452846 -0.698495 -0.253995 15 1 0 1.286138 -1.250047 -1.171345 16 1 0 1.977001 -1.257329 0.511080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992909 3.8663330 2.4557654 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.733460244942 -2.661816217427 0.962844057083 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 H2 Shell 2 S 6 bf 5 - 5 -0.529764524641 -4.685616314281 0.756225181166 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 H3 Shell 3 S 6 bf 6 - 6 -0.132837985081 -1.966573999543 2.796949880700 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 C4 Shell 4 SP 6 bf 7 - 10 -2.389315290767 -1.320004699975 -0.539010117849 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.502633187235 -2.290699610410 -1.973784684243 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 C6 Shell 6 SP 6 bf 12 - 15 -2.373563464157 1.346478258686 -0.538454538366 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 16 - 16 -3.475482710749 2.330982834519 -1.972548803352 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 C8 Shell 8 SP 6 bf 17 - 20 -0.701153454676 2.667897482068 0.963613175619 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.109904647449 1.965006913361 2.797985450620 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 22 - 22 -0.475167024136 4.689619334622 0.758781980624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.758857182184 1.291197859158 -0.480039324146 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.762444272169 2.336706911140 0.964588274304 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 28 - 28 2.455832822484 2.336091368232 -2.214312805889 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.745480682813 -1.319963364449 -0.479980742636 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.430449321004 -2.362245925683 -2.213521010639 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.735991200903 -2.376007420325 0.965801478481 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0478526665 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860242965 A.U. after 16 cycles NFock= 15 Conv=0.19D-08 -V/T= 1.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50173 -0.46230 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32531 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.34919 -0.09057 -0.47041 0.36880 0.04111 2 1PX -0.04092 0.11763 0.05579 0.05791 -0.16458 3 1PY 0.09873 -0.04051 0.01082 -0.08530 0.02397 4 1PZ -0.05782 0.03565 0.05752 0.12095 -0.05089 5 2 H 1S 0.12137 -0.01688 -0.22676 0.21656 -0.00742 6 3 H 1S 0.16146 -0.00822 -0.17526 0.23631 -0.03423 7 4 C 1S 0.42074 -0.30474 -0.28720 -0.26945 0.18334 8 1PX 0.08955 0.01521 -0.08195 0.14868 -0.01688 9 1PY 0.06802 -0.06902 0.20530 -0.20497 -0.12098 10 1PZ 0.05900 -0.01179 -0.06466 0.17737 0.00846 11 5 H 1S 0.13870 -0.12395 -0.13491 -0.18296 0.11928 12 6 C 1S 0.42082 -0.30329 0.28845 -0.26976 -0.18306 13 1PX 0.08882 0.01650 0.08426 0.15108 0.01516 14 1PY -0.06903 0.06987 0.20400 0.20291 -0.12131 15 1PZ 0.05898 -0.01143 0.06473 0.17740 -0.00897 16 7 H 1S 0.13874 -0.12329 0.13546 -0.18312 -0.11893 17 8 C 1S 0.34953 -0.08800 0.47074 0.36857 -0.04159 18 1PX -0.04203 0.11806 -0.05626 0.05900 0.16499 19 1PY -0.09818 0.03911 0.01146 0.08459 0.02217 20 1PZ -0.05787 0.03527 -0.05760 0.12111 0.05045 21 9 H 1S 0.16159 -0.00728 0.17523 0.23627 0.03364 22 10 H 1S 0.12153 -0.01568 0.22686 0.21648 0.00728 23 11 C 1S 0.27714 0.50649 0.11795 -0.12770 0.40901 24 1PX -0.04629 0.04409 -0.03259 -0.05698 0.03857 25 1PY -0.06254 -0.14403 0.08580 0.08366 0.27819 26 1PZ 0.01258 -0.00508 0.01100 0.06226 -0.00329 27 12 H 1S 0.11325 0.21091 0.07874 -0.01886 0.28968 28 13 H 1S 0.11897 0.19685 0.08150 -0.05927 0.27195 29 14 C 1S 0.27691 0.50587 -0.12079 -0.12832 -0.40900 30 1PX -0.04557 0.04564 0.03306 -0.05780 -0.03537 31 1PY 0.06316 0.14399 0.08455 -0.08263 0.27866 32 1PZ 0.01254 -0.00512 -0.01086 0.06215 0.00311 33 15 H 1S 0.11886 0.19642 -0.08265 -0.05958 -0.27197 34 16 H 1S 0.11315 0.21047 -0.07992 -0.01925 -0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S 0.23985 0.05997 -0.00907 -0.00424 0.02853 2 1PX 0.14924 -0.01748 0.08255 0.24058 0.00984 3 1PY -0.12026 -0.34600 -0.09928 -0.04947 -0.05141 4 1PZ 0.25286 -0.15559 0.15889 0.30693 0.14714 5 2 H 1S 0.18755 0.26302 0.05780 0.03512 0.03550 6 3 H 1S 0.24384 -0.14815 0.10476 0.23696 0.10430 7 4 C 1S -0.28059 0.00150 0.02490 -0.01980 -0.02007 8 1PX 0.07144 -0.13200 -0.20732 -0.18483 -0.14119 9 1PY 0.16608 -0.29646 0.03937 0.28719 -0.05454 10 1PZ 0.11734 -0.23182 -0.13219 -0.16005 -0.07181 11 5 H 1S -0.25953 0.24406 0.13810 0.04730 0.10282 12 6 C 1S 0.28062 0.00126 0.02522 -0.01999 -0.01949 13 1PX -0.06946 -0.12845 -0.20800 -0.18821 -0.13931 14 1PY 0.16721 0.29798 -0.03667 -0.28500 0.05617 15 1PZ -0.11748 -0.23151 -0.13241 -0.16009 -0.06995 16 7 H 1S 0.25971 0.24380 0.13849 0.04710 0.10170 17 8 C 1S -0.23976 0.06022 -0.00939 -0.00420 0.02901 18 1PX -0.15050 -0.01344 0.08366 0.24113 0.00962 19 1PY -0.11807 0.34643 0.09814 0.04685 0.04663 20 1PZ -0.25322 -0.15513 0.15880 0.30680 0.14851 21 9 H 1S -0.24404 -0.14793 0.10454 0.23678 0.10625 22 10 H 1S -0.18727 0.26325 0.05760 0.03538 0.03225 23 11 C 1S 0.14382 0.01009 -0.00301 -0.02072 0.02219 24 1PX 0.03235 0.00606 0.20053 -0.10876 -0.11873 25 1PY 0.09342 0.09558 0.04366 0.19132 -0.56075 26 1PZ -0.05014 -0.13623 0.42614 -0.22194 -0.02956 27 12 H 1S 0.07748 -0.02128 0.28220 -0.07451 -0.25502 28 13 H 1S 0.12496 0.11896 -0.24206 0.19866 -0.17019 29 14 C 1S -0.14374 0.01058 -0.00309 -0.02075 0.02199 30 1PX -0.03134 0.00516 0.19991 -0.11085 -0.11279 31 1PY 0.09386 -0.09593 -0.04564 -0.19020 0.56199 32 1PZ 0.04931 -0.13630 0.42619 -0.22217 -0.03019 33 15 H 1S -0.12451 0.11931 -0.24211 0.19883 -0.16993 34 16 H 1S -0.07781 -0.02103 0.28212 -0.07466 -0.25537 11 12 13 14 15 O O O O O Eigenvalues -- -0.50173 -0.46230 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05086 0.00604 -0.05280 0.00571 -0.01051 2 1PX -0.08500 0.31443 0.10805 -0.07573 0.10628 3 1PY 0.48499 -0.04756 0.01170 -0.32933 0.05653 4 1PZ 0.11860 -0.22046 0.29894 -0.03718 0.23677 5 2 H 1S -0.34728 0.08372 -0.05551 0.26954 -0.06283 6 3 H 1S 0.18720 -0.08726 0.20225 -0.15821 0.18459 7 4 C 1S 0.06360 -0.02180 0.06593 0.04701 0.02027 8 1PX 0.14188 0.28109 -0.25662 -0.04036 -0.14704 9 1PY 0.00266 0.18273 -0.02757 0.38724 0.00584 10 1PZ 0.20132 -0.27961 -0.20172 0.19812 -0.13771 11 5 H 1S -0.12642 -0.04955 0.27378 -0.22210 0.16212 12 6 C 1S -0.06376 -0.02440 -0.06518 0.04690 -0.02029 13 1PX -0.14362 0.28796 0.24569 -0.04441 0.14733 14 1PY 0.00544 -0.18698 -0.02319 -0.38683 0.00491 15 1PZ -0.20133 -0.27266 0.21161 0.19874 0.13741 16 7 H 1S 0.12742 -0.05936 -0.27136 -0.22284 -0.16170 17 8 C 1S -0.05061 0.00802 0.05256 0.00575 0.01052 18 1PX 0.09003 0.31138 -0.11952 -0.07274 -0.10562 19 1PY 0.48435 0.04511 0.01107 0.33052 0.05722 20 1PZ -0.11671 -0.23191 -0.29038 -0.03754 -0.23681 21 9 H 1S -0.18619 -0.09522 -0.19856 -0.15875 -0.18445 22 10 H 1S 0.34742 0.08614 0.05202 0.26986 0.06229 23 11 C 1S -0.02224 -0.01001 0.00128 0.00349 0.00033 24 1PX -0.00064 -0.30583 -0.11374 0.16797 0.15853 25 1PY -0.00621 -0.03248 0.00303 -0.10961 0.00012 26 1PZ -0.04573 0.18464 -0.27314 -0.04920 0.37586 27 12 H 1S -0.03616 -0.02897 -0.20494 -0.00873 0.28241 28 13 H 1S 0.02370 -0.08813 0.20137 -0.03140 -0.27952 29 14 C 1S 0.02250 -0.01005 -0.00089 0.00365 -0.00033 30 1PX -0.00005 -0.30059 0.12456 0.16882 -0.15848 31 1PY -0.00086 0.03568 0.00058 0.10783 0.00180 32 1PZ 0.04521 0.19439 0.26643 -0.04935 -0.37569 33 15 H 1S -0.02524 -0.09522 -0.19813 -0.03127 0.27934 34 16 H 1S 0.03381 -0.02103 0.20590 -0.00900 -0.28235 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32531 0.01733 0.03066 0.09827 1 1 C 1S 0.06003 0.04079 0.08135 -0.01751 -0.04908 2 1PX 0.47054 0.00668 0.48068 0.03441 -0.34802 3 1PY 0.15966 0.02836 0.14220 -0.00535 -0.09617 4 1PZ -0.26138 0.05861 -0.28352 -0.02404 0.17961 5 2 H 1S -0.04182 -0.00626 -0.00701 -0.00181 -0.02130 6 3 H 1S 0.01261 0.09639 -0.01137 -0.07280 0.01735 7 4 C 1S 0.00007 -0.00636 0.00416 0.01680 -0.05365 8 1PX 0.22746 0.32858 -0.22642 -0.34570 0.30365 9 1PY 0.03515 0.01778 -0.04596 -0.00772 0.00112 10 1PZ -0.27192 -0.28046 0.20667 0.29431 -0.29834 11 5 H 1S 0.05414 0.00335 0.03366 -0.01069 0.00107 12 6 C 1S -0.00089 -0.00636 0.00434 -0.01676 0.05373 13 1PX -0.18475 0.35382 -0.23118 0.34168 -0.30366 14 1PY 0.03503 -0.02603 0.04877 -0.01086 0.00467 15 1PZ 0.23527 -0.31179 0.21123 -0.29081 0.29869 16 7 H 1S -0.05317 0.00989 0.03346 0.01129 -0.00094 17 8 C 1S -0.05485 0.04796 0.08131 0.01894 0.04947 18 1PX -0.46375 0.06326 0.47891 -0.02590 0.34794 19 1PY 0.15993 -0.04820 -0.14725 -0.00760 -0.10031 20 1PZ 0.26632 0.02639 -0.28362 0.01887 -0.18015 21 9 H 1S -0.00056 0.09735 -0.01267 0.07273 -0.01734 22 10 H 1S 0.04071 -0.01111 -0.00717 0.00190 0.02129 23 11 C 1S 0.02088 -0.07669 -0.04480 -0.07071 -0.05870 24 1PX 0.24669 0.46224 0.20930 0.48840 0.34853 25 1PY 0.01517 -0.10369 -0.04267 -0.07335 -0.05831 26 1PZ -0.12002 -0.17880 -0.08905 -0.19776 -0.14669 27 12 H 1S 0.05161 -0.01328 -0.04904 0.04275 -0.00085 28 13 H 1S 0.07414 -0.02798 -0.04306 0.03094 0.00189 29 14 C 1S -0.03006 -0.07330 -0.04597 0.06958 0.05831 30 1PX -0.18857 0.49043 0.21915 -0.48569 -0.34844 31 1PY 0.02981 0.09583 0.04163 -0.06730 -0.05440 32 1PZ 0.09755 -0.19202 -0.09275 0.19615 0.14626 33 15 H 1S -0.07696 -0.01892 -0.04244 -0.03162 -0.00203 34 16 H 1S -0.05264 -0.00684 -0.04808 -0.04338 0.00073 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.03944 -0.14393 -0.02925 -0.01858 0.14490 2 1PX -0.12853 0.21965 0.00119 0.00895 -0.10664 3 1PY 0.22644 -0.09090 0.00148 -0.03996 0.40427 4 1PZ -0.02667 0.31165 -0.00552 -0.01828 0.08051 5 2 H 1S 0.24682 0.04516 0.02616 -0.02823 0.29838 6 3 H 1S -0.07532 -0.20561 0.01973 0.03851 -0.28618 7 4 C 1S 0.14346 0.07177 -0.00605 0.02408 -0.24107 8 1PX -0.05348 0.29612 -0.00673 0.00110 -0.07086 9 1PY 0.56942 -0.06468 -0.03715 -0.01712 0.15150 10 1PZ -0.04697 0.29521 0.00642 0.00456 -0.06930 11 5 H 1S 0.11106 0.31067 -0.01459 -0.02069 0.16605 12 6 C 1S -0.14313 0.07260 0.00647 0.02405 -0.24287 13 1PX 0.06095 0.29724 0.00648 0.00124 -0.07364 14 1PY 0.56895 0.05988 -0.03698 0.01731 -0.14986 15 1PZ 0.04784 0.29518 -0.00628 0.00461 -0.07004 16 7 H 1S -0.11055 0.31075 0.01439 -0.02079 0.16621 17 8 C 1S -0.03975 -0.14416 0.02912 -0.01872 0.14576 18 1PX 0.13167 0.22076 -0.00096 0.00944 -0.11212 19 1PY 0.22547 0.08773 0.00236 0.03993 -0.40367 20 1PZ 0.02747 0.31218 0.00544 -0.01831 0.07944 21 9 H 1S 0.07502 -0.20607 -0.01927 0.03870 -0.28599 22 10 H 1S -0.24703 0.04593 -0.02697 -0.02821 0.29814 23 11 C 1S -0.01086 0.00310 -0.20511 -0.02454 0.01602 24 1PX 0.00037 -0.01148 0.07113 -0.17273 -0.00031 25 1PY 0.02364 0.00183 0.62722 -0.02181 0.01664 26 1PZ -0.00045 -0.00450 -0.02699 -0.39957 -0.04778 27 12 H 1S -0.00916 0.00539 -0.16469 0.41313 0.02789 28 13 H 1S -0.00328 -0.00739 -0.16759 -0.36560 -0.06346 29 14 C 1S 0.01092 0.00307 0.20540 -0.02531 0.01634 30 1PX -0.00012 -0.01138 -0.06522 -0.17163 -0.00064 31 1PY 0.02361 -0.00188 0.62776 0.02078 -0.01574 32 1PZ 0.00052 -0.00454 0.02507 -0.39906 -0.04756 33 15 H 1S 0.00330 -0.00750 0.16559 -0.36586 -0.06312 34 16 H 1S 0.00902 0.00534 0.16611 0.41171 0.02803 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21355 0.16645 0.39950 -0.00869 0.18673 2 1PX 0.23195 0.01976 0.04507 0.01068 0.04948 3 1PY -0.04095 0.11597 -0.14221 0.01542 -0.36992 4 1PZ 0.34147 0.15071 0.14477 -0.01133 -0.00682 5 2 H 1S 0.14795 0.00193 -0.38371 0.00050 -0.43419 6 3 H 1S -0.20117 -0.31357 -0.32142 -0.00271 -0.02570 7 4 C 1S 0.35246 -0.34071 -0.00726 -0.07387 0.15285 8 1PX 0.24884 0.13131 -0.05794 0.04265 0.07997 9 1PY -0.03278 -0.05592 0.03298 0.00445 0.28298 10 1PZ 0.17436 0.15578 -0.08023 0.07046 0.10112 11 5 H 1S -0.04793 0.40024 -0.05103 0.11437 0.10844 12 6 C 1S -0.35184 0.34001 -0.00530 0.07379 -0.15009 13 1PX -0.24851 -0.13178 -0.05866 -0.04238 -0.07731 14 1PY -0.02943 -0.05473 -0.03338 0.00496 0.28604 15 1PZ -0.17352 -0.15540 -0.08082 -0.07027 -0.10218 16 7 H 1S 0.04828 -0.39929 -0.05250 -0.11411 -0.11210 17 8 C 1S 0.21308 -0.16745 0.39982 0.00787 -0.18640 18 1PX -0.23193 -0.01876 0.04659 -0.01083 -0.05231 19 1PY -0.03627 0.11559 0.14311 0.01541 -0.36956 20 1PZ -0.34145 -0.15153 0.14489 0.01103 0.00872 21 9 H 1S 0.20192 0.31465 -0.32103 0.00347 0.02367 22 10 H 1S -0.14930 -0.00069 -0.38509 0.00020 0.43420 23 11 C 1S 0.00715 -0.08912 0.09941 0.47119 -0.02640 24 1PX 0.01919 -0.03848 0.02301 0.13206 0.00525 25 1PY -0.00779 0.02383 0.06749 -0.03135 0.04051 26 1PZ -0.00269 -0.01443 -0.01967 0.06203 0.02913 27 12 H 1S -0.00317 0.07180 -0.07826 -0.40806 -0.02361 28 13 H 1S -0.00434 0.03616 -0.10353 -0.25366 0.01851 29 14 C 1S -0.00713 0.08886 0.09903 -0.47028 0.02713 30 1PX -0.01920 0.03860 0.02203 -0.13202 -0.00475 31 1PY -0.00758 0.02360 -0.06836 -0.03063 0.04000 32 1PZ 0.00286 0.01462 -0.01951 -0.06258 -0.02928 33 15 H 1S 0.00448 -0.03581 -0.10355 0.25242 -0.01928 34 16 H 1S 0.00301 -0.07165 -0.07823 0.40744 0.02299 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09317 0.00310 0.10113 -0.31215 2 1PX -0.12736 -0.00362 0.04633 -0.02414 3 1PY -0.14399 0.02471 0.01033 -0.08950 4 1PZ -0.22912 0.01152 0.05645 -0.17382 5 2 H 1S -0.20104 0.02329 -0.06199 0.10445 6 3 H 1S 0.17225 -0.01846 -0.12740 0.38490 7 4 C 1S -0.29751 -0.01235 0.01762 -0.06273 8 1PX 0.06960 -0.01119 -0.03793 0.19839 9 1PY 0.24426 -0.02395 -0.01414 0.05079 10 1PZ 0.12847 -0.01455 -0.02779 0.26145 11 5 H 1S 0.39656 -0.01191 -0.05039 0.28384 12 6 C 1S -0.29890 0.01299 0.01753 0.06284 13 1PX 0.06656 0.00938 -0.03911 -0.19756 14 1PY -0.24264 -0.02351 0.01580 0.05333 15 1PZ 0.12798 0.01337 -0.02951 -0.26118 16 7 H 1S 0.39625 0.00989 -0.05226 -0.28374 17 8 C 1S 0.09162 0.00088 0.10231 0.31118 18 1PX -0.12585 0.00567 0.04605 0.02272 19 1PY 0.14243 0.02409 -0.01216 -0.08968 20 1PZ -0.22833 -0.00932 0.05736 0.17339 21 9 H 1S 0.17174 0.01339 -0.12926 -0.38380 22 10 H 1S -0.19729 -0.02557 -0.06137 -0.10396 23 11 C 1S -0.04511 -0.11461 -0.35653 -0.06420 24 1PX -0.00393 0.16281 -0.05687 0.01036 25 1PY -0.03305 -0.00093 -0.27241 -0.01581 26 1PZ 0.00765 0.45171 0.03885 -0.00122 27 12 H 1S 0.04068 -0.26420 0.33604 0.05540 28 13 H 1S 0.04569 0.43330 0.36545 0.05608 29 14 C 1S -0.04502 0.10050 -0.36174 0.06529 30 1PX -0.00361 -0.16504 -0.04771 -0.01037 31 1PY 0.03335 0.01143 0.27330 -0.01655 32 1PZ 0.00730 -0.45046 0.05616 0.00109 33 15 H 1S 0.04555 -0.41920 0.38290 -0.05721 34 16 H 1S 0.04095 0.27782 0.32663 -0.05647 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03101 0.98535 3 1PY -0.03068 0.00352 1.08808 4 1PZ 0.03544 0.02459 0.04778 1.07124 5 2 H 1S 0.55289 0.06830 -0.80706 -0.10596 0.86533 6 3 H 1S 0.55218 0.24862 0.30488 0.70776 -0.00634 7 4 C 1S 0.29857 -0.33244 0.25814 -0.27035 -0.01343 8 1PX 0.36255 0.20038 0.34273 -0.51543 -0.01598 9 1PY -0.24107 0.30514 -0.07039 0.18381 0.00262 10 1PZ 0.25187 -0.62675 0.13137 0.07680 -0.00270 11 5 H 1S -0.01270 0.01415 -0.00711 0.02011 -0.01991 12 6 C 1S -0.00276 0.00235 -0.01312 -0.00892 0.04892 13 1PX 0.00714 0.00215 0.01885 0.01480 -0.00352 14 1PY 0.00744 -0.02557 0.01556 -0.00078 -0.06703 15 1PZ -0.01581 0.02081 -0.00125 -0.01493 0.00973 16 7 H 1S 0.03983 -0.05894 0.02703 -0.02001 -0.01274 17 8 C 1S -0.03376 -0.04167 -0.02926 0.01857 0.01343 18 1PX -0.04113 -0.22931 -0.07081 0.12764 0.01313 19 1PY 0.02967 0.07371 0.02696 -0.04529 -0.01002 20 1PZ 0.01846 0.12821 0.04389 -0.11505 -0.00217 21 9 H 1S 0.00453 0.00099 0.01641 0.00241 0.00059 22 10 H 1S 0.01343 0.01331 0.00990 -0.00219 0.00219 23 11 C 1S -0.00427 0.00868 -0.00412 -0.01255 0.00901 24 1PX 0.03240 0.00891 0.00742 0.01804 0.00530 25 1PY -0.00109 0.02251 0.01000 -0.01465 -0.01366 26 1PZ -0.01396 -0.00306 -0.00281 -0.00978 -0.00212 27 12 H 1S 0.00898 0.03457 0.01402 -0.02083 -0.00198 28 13 H 1S 0.00881 0.03351 0.01323 -0.01844 -0.00233 29 14 C 1S 0.01364 0.10906 0.04758 -0.06657 -0.00497 30 1PX -0.13444 -0.40124 -0.14703 0.22224 0.00259 31 1PY -0.01865 -0.08368 -0.01610 0.04868 -0.00107 32 1PZ 0.04794 0.17407 0.05699 -0.09426 -0.00025 33 15 H 1S 0.00667 0.01392 0.00263 -0.01081 0.00621 34 16 H 1S -0.00044 0.02486 0.00026 -0.01251 0.00681 6 7 8 9 10 6 3 H 1S 0.85078 7 4 C 1S 0.00167 1.10054 8 1PX -0.02988 -0.05293 1.00982 9 1PY 0.00625 -0.02867 0.02681 0.99274 10 1PZ 0.00067 -0.03464 0.00544 0.02301 1.05061 11 5 H 1S 0.07759 0.56719 -0.42770 -0.37743 -0.56425 12 6 C 1S -0.01653 0.28492 -0.01374 0.48766 0.03101 13 1PX 0.03894 -0.01945 0.36992 -0.01954 -0.24261 14 1PY 0.01685 -0.48747 0.00762 -0.64799 -0.01527 15 1PZ -0.03441 0.03076 -0.24251 0.01773 0.31159 16 7 H 1S 0.00759 -0.01954 0.00755 -0.01998 -0.01001 17 8 C 1S 0.00452 -0.00276 0.00704 -0.00751 -0.01580 18 1PX 0.00074 0.00248 0.00224 0.02574 0.02080 19 1PY -0.01640 0.01310 -0.01868 0.01547 0.00101 20 1PZ 0.00242 -0.00890 0.01475 0.00060 -0.01485 21 9 H 1S 0.04883 -0.01652 0.03875 -0.01729 -0.03442 22 10 H 1S 0.00061 0.04891 -0.00265 0.06705 0.00969 23 11 C 1S -0.00852 -0.00625 -0.03942 -0.00557 0.02952 24 1PX 0.05370 0.01329 0.21583 0.02190 -0.17211 25 1PY -0.00763 -0.00019 -0.03053 -0.00573 0.02555 26 1PZ -0.01922 -0.00548 -0.08624 -0.01059 0.06730 27 12 H 1S 0.00584 0.00204 0.00868 0.00207 -0.00721 28 13 H 1S 0.00253 0.00161 0.00248 -0.00100 -0.00105 29 14 C 1S 0.00532 -0.00181 -0.02101 -0.00416 0.02363 30 1PX -0.02225 0.00220 -0.00753 0.00059 0.01307 31 1PY 0.00145 0.00067 0.02394 0.00585 -0.02100 32 1PZ 0.01237 0.00570 -0.00276 -0.00783 0.00322 33 15 H 1S 0.00103 0.00072 -0.02821 -0.00412 0.02075 34 16 H 1S 0.00614 0.00799 -0.03159 -0.00775 0.03343 11 12 13 14 15 11 5 H 1S 0.86251 12 6 C 1S -0.01954 1.10057 13 1PX 0.00777 -0.05263 1.00930 14 1PY 0.01991 0.02933 -0.02705 0.99345 15 1PZ -0.01000 -0.03457 0.00501 -0.02306 1.05080 16 7 H 1S -0.01510 0.56722 -0.42326 0.38274 -0.56399 17 8 C 1S 0.03981 0.29847 0.36564 0.23655 0.25163 18 1PX -0.05930 -0.33558 0.19210 -0.30805 -0.62832 19 1PY -0.02632 -0.25403 -0.34544 -0.06259 -0.12409 20 1PZ -0.02001 -0.27036 -0.51750 -0.17770 0.07666 21 9 H 1S 0.00759 0.00167 -0.02999 -0.00588 0.00071 22 10 H 1S -0.01274 -0.01342 -0.01608 -0.00242 -0.00263 23 11 C 1S 0.00347 -0.00181 -0.02100 0.00442 0.02369 24 1PX -0.00328 0.00222 -0.00785 -0.00038 0.01339 25 1PY 0.00009 -0.00069 -0.02381 0.00613 0.02090 26 1PZ 0.00161 0.00572 -0.00270 0.00786 0.00326 27 12 H 1S 0.00248 0.00804 -0.03163 0.00816 0.03363 28 13 H 1S 0.00308 0.00071 -0.02826 0.00446 0.02082 29 14 C 1S 0.00421 -0.00625 -0.03930 0.00602 0.02949 30 1PX -0.02535 0.01331 0.21660 -0.02455 -0.17305 31 1PY -0.00129 0.00005 0.02814 -0.00582 -0.02373 32 1PZ 0.00861 -0.00548 -0.08635 0.01161 0.06753 33 15 H 1S 0.00669 0.00161 0.00248 0.00097 -0.00103 34 16 H 1S 0.00015 0.00203 0.00864 -0.00217 -0.00719 16 17 18 19 20 16 7 H 1S 0.86248 17 8 C 1S -0.01270 1.12396 18 1PX 0.01423 0.03135 0.98501 19 1PY 0.00693 0.03029 -0.00231 1.08816 20 1PZ 0.02011 0.03545 0.02416 -0.04808 1.07109 21 9 H 1S 0.07756 0.55213 0.24465 -0.30804 0.70781 22 10 H 1S -0.01991 0.55283 0.07730 0.80638 -0.10531 23 11 C 1S 0.00422 0.01389 0.10910 -0.04901 -0.06690 24 1PX -0.02530 -0.13478 -0.39875 0.15131 0.22190 25 1PY 0.00156 0.02026 0.08802 -0.01864 -0.05120 26 1PZ 0.00862 0.04823 0.17373 -0.05903 -0.09432 27 12 H 1S 0.00014 -0.00043 0.02492 -0.00053 -0.01253 28 13 H 1S 0.00670 0.00665 0.01383 -0.00279 -0.01076 29 14 C 1S 0.00346 -0.00427 0.00870 0.00404 -0.01254 30 1PX -0.00331 0.03247 0.00839 -0.00731 0.01829 31 1PY -0.00005 0.00074 -0.02250 0.01036 0.01446 32 1PZ 0.00160 -0.01399 -0.00299 0.00281 -0.00980 33 15 H 1S 0.00308 0.00884 0.03333 -0.01360 -0.01840 34 16 H 1S 0.00246 0.00897 0.03426 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0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02285 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98535 3 1PY 1.08808 4 1PZ 1.07124 5 2 H 1S 0.86533 6 3 H 1S 0.85078 7 4 C 1S 1.10054 8 1PX 1.00982 9 1PY 0.99274 10 1PZ 1.05061 11 5 H 1S 0.86251 12 6 C 1S 1.10057 13 1PX 1.00930 14 1PY 0.99345 15 1PZ 1.05080 16 7 H 1S 0.86248 17 8 C 1S 1.12396 18 1PX 0.98501 19 1PY 1.08816 20 1PZ 1.07109 21 9 H 1S 0.85081 22 10 H 1S 0.86537 23 11 C 1S 1.11898 24 1PX 1.02290 25 1PY 1.02264 26 1PZ 1.11570 27 12 H 1S 0.86255 28 13 H 1S 0.85616 29 14 C 1S 1.11903 30 1PX 1.02279 31 1PY 1.02285 32 1PZ 1.11574 33 15 H 1S 0.85614 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268634 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865325 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850785 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154120 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862484 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850814 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865367 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280215 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862547 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856158 0.000000 0.000000 0.000000 14 C 0.000000 4.280410 0.000000 0.000000 15 H 0.000000 0.000000 0.856139 0.000000 16 H 0.000000 0.000000 0.000000 0.862561 Mulliken charges: 1 1 C -0.268634 2 H 0.134675 3 H 0.149215 4 C -0.153717 5 H 0.137491 6 C -0.154120 7 H 0.137516 8 C -0.268216 9 H 0.149186 10 H 0.134633 11 C -0.280215 12 H 0.137453 13 H 0.143842 14 C -0.280410 15 H 0.143861 16 H 0.137439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015256 4 C -0.016226 6 C -0.016604 8 C 0.015603 11 C 0.001080 14 C 0.000891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5320 Y= -0.0014 Z= 0.1477 Tot= 0.5522 N-N= 1.440478526665D+02 E-N=-2.461457389666D+02 KE=-2.102709614164D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075212 2 O -0.952665 -0.971433 3 O -0.926210 -0.941259 4 O -0.805963 -0.818326 5 O -0.751842 -0.777568 6 O -0.656488 -0.680200 7 O -0.619262 -0.613091 8 O -0.588253 -0.586488 9 O -0.530467 -0.499585 10 O -0.512342 -0.489807 11 O -0.501735 -0.505147 12 O -0.462304 -0.453843 13 O -0.461046 -0.480577 14 O -0.440216 -0.447709 15 O -0.429248 -0.457706 16 O -0.327557 -0.360857 17 O -0.325312 -0.354742 18 V 0.017329 -0.260064 19 V 0.030660 -0.254565 20 V 0.098271 -0.218324 21 V 0.184956 -0.168031 22 V 0.193657 -0.188124 23 V 0.209690 -0.151702 24 V 0.210095 -0.237065 25 V 0.216292 -0.211610 26 V 0.218230 -0.178897 27 V 0.224922 -0.243716 28 V 0.229014 -0.244548 29 V 0.234954 -0.245863 30 V 0.238255 -0.189003 31 V 0.239731 -0.207084 32 V 0.244450 -0.201759 33 V 0.244613 -0.228599 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102709614164D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094365 -0.000002199 -0.000005575 2 1 -0.000002367 -0.000002063 0.000004721 3 1 0.000000141 -0.000000509 0.000001467 4 6 -0.000024061 0.000028211 -0.000030760 5 1 -0.000002661 0.000000055 0.000001449 6 6 -0.000007392 -0.000013150 -0.000006149 7 1 -0.000002589 0.000000491 0.000000851 8 6 0.000017120 0.000011332 0.000005278 9 1 -0.000000281 -0.000000758 -0.000003842 10 1 0.000002253 -0.000003347 -0.000002132 11 6 -0.000005734 0.000031699 0.000005537 12 1 -0.000001830 -0.000002537 0.000000088 13 1 -0.000001236 -0.000001444 0.000002151 14 6 -0.000068752 -0.000046021 0.000029640 15 1 0.000000115 0.000000862 -0.000001688 16 1 0.000002908 -0.000000623 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094365 RMS 0.000020860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067508 RMS 0.000009664 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00923 0.01461 0.02168 0.02294 0.02476 Eigenvalues --- 0.03985 0.04518 0.04746 0.05045 0.05306 Eigenvalues --- 0.05373 0.06260 0.06892 0.07033 0.07580 Eigenvalues --- 0.07952 0.08080 0.08448 0.08709 0.08852 Eigenvalues --- 0.09012 0.10099 0.11224 0.15682 0.15818 Eigenvalues --- 0.19779 0.20032 0.20972 0.34849 0.34852 Eigenvalues --- 0.35327 0.35334 0.35590 0.35599 0.35653 Eigenvalues --- 0.35663 0.35759 0.35766 0.40888 0.45189 Eigenvalues --- 0.46879 0.49028 RFO step: Lambda=-8.14242224D-08 EMin= 9.22977296D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04449 0.00000 0.00000 0.00000 0.00000 2.04450 R2 2.05135 0.00000 0.00000 0.00000 0.00000 2.05136 R3 2.60727 0.00005 0.00000 0.00010 0.00010 2.60737 R4 3.99817 -0.00007 0.00000 -0.00095 -0.00095 3.99722 R5 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R6 2.66653 0.00000 0.00000 -0.00001 -0.00001 2.66652 R7 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R8 2.60755 0.00001 0.00000 0.00002 0.00002 2.60757 R9 2.05148 0.00000 0.00000 -0.00001 -0.00001 2.05147 R10 2.04460 0.00000 0.00000 -0.00001 -0.00001 2.04459 R11 3.99388 -0.00002 0.00000 -0.00024 -0.00024 3.99364 R12 2.04627 0.00000 0.00000 -0.00001 -0.00001 2.04627 R13 2.04727 0.00000 0.00000 -0.00001 -0.00001 2.04727 R14 2.61120 0.00003 0.00000 0.00006 0.00006 2.61125 R15 2.04713 0.00000 0.00000 0.00000 0.00000 2.04714 R16 2.04612 0.00000 0.00000 0.00000 0.00000 2.04613 A1 1.97869 0.00000 0.00000 -0.00002 -0.00002 1.97866 A2 2.11121 0.00000 0.00000 0.00001 0.00001 2.11122 A3 1.78141 0.00000 0.00000 0.00003 0.00003 1.78144 A4 2.12533 0.00000 0.00000 -0.00001 -0.00001 2.12532 A5 1.52492 0.00000 0.00000 0.00000 0.00000 1.52491 A6 1.74368 0.00000 0.00000 0.00004 0.00004 1.74372 A7 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A8 2.10687 0.00000 0.00000 0.00000 0.00000 2.10687 A9 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 A11 2.10676 0.00000 0.00000 -0.00002 -0.00002 2.10673 A12 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A13 2.12504 0.00000 0.00000 -0.00001 -0.00001 2.12503 A14 2.11096 0.00000 0.00000 0.00002 0.00002 2.11098 A15 1.74440 0.00000 0.00000 -0.00005 -0.00005 1.74435 A16 1.97852 0.00000 0.00000 0.00002 0.00002 1.97853 A17 1.52621 0.00000 0.00000 -0.00004 -0.00004 1.52617 A18 1.78122 0.00000 0.00000 0.00001 0.00001 1.78124 A19 1.56438 0.00000 0.00000 0.00001 0.00001 1.56439 A20 1.57284 0.00000 0.00000 -0.00004 -0.00004 1.57280 A21 1.91798 0.00000 0.00000 0.00002 0.00002 1.91800 A22 1.99310 0.00000 0.00000 0.00001 0.00001 1.99312 A23 2.10997 0.00000 0.00000 0.00000 0.00000 2.10996 A24 2.10556 0.00000 0.00000 -0.00001 -0.00001 2.10555 A25 1.91780 0.00001 0.00000 0.00007 0.00007 1.91787 A26 1.57161 0.00000 0.00000 0.00001 0.00001 1.57161 A27 1.56381 0.00000 0.00000 -0.00001 -0.00001 1.56380 A28 2.10587 0.00000 0.00000 -0.00002 -0.00002 2.10585 A29 2.11023 0.00000 0.00000 -0.00001 -0.00001 2.11022 A30 1.99333 0.00000 0.00000 0.00000 0.00000 1.99333 D1 -0.01159 0.00000 0.00000 -0.00003 -0.00003 -0.01162 D2 -2.97104 0.00000 0.00000 -0.00012 -0.00012 -2.97116 D3 -2.73978 0.00000 0.00000 0.00006 0.00006 -2.73972 D4 0.58396 0.00000 0.00000 -0.00003 -0.00003 0.58393 D5 1.91919 0.00000 0.00000 0.00004 0.00004 1.91923 D6 -1.04025 0.00000 0.00000 -0.00005 -0.00005 -1.04030 D7 3.08720 0.00000 0.00000 0.00009 0.00009 3.08729 D8 0.94297 0.00000 0.00000 0.00009 0.00009 0.94306 D9 -1.05036 0.00000 0.00000 0.00009 0.00009 -1.05027 D10 -1.21776 0.00000 0.00000 0.00007 0.00007 -1.21769 D11 2.92120 0.00000 0.00000 0.00007 0.00007 2.92126 D12 0.92786 0.00000 0.00000 0.00007 0.00007 0.92793 D13 0.90818 0.00000 0.00000 0.00006 0.00006 0.90823 D14 -1.23605 0.00000 0.00000 0.00006 0.00006 -1.23599 D15 3.05380 0.00000 0.00000 0.00006 0.00006 3.05386 D16 2.96281 0.00000 0.00000 -0.00002 -0.00002 2.96279 D17 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D18 0.00016 0.00000 0.00000 -0.00011 -0.00011 0.00005 D19 -2.96230 0.00000 0.00000 -0.00008 -0.00008 -2.96238 D20 -0.58501 0.00000 0.00000 -0.00008 -0.00008 -0.58509 D21 2.97211 0.00000 0.00000 -0.00016 -0.00016 2.97194 D22 1.04114 -0.00001 0.00000 -0.00015 -0.00015 1.04098 D23 2.73892 0.00000 0.00000 -0.00004 -0.00004 2.73888 D24 0.01286 0.00000 0.00000 -0.00013 -0.00013 0.01272 D25 -1.91811 -0.00001 0.00000 -0.00012 -0.00012 -1.91823 D26 -3.05514 0.00000 0.00000 0.00007 0.00007 -3.05507 D27 1.23495 0.00000 0.00000 0.00006 0.00006 1.23500 D28 -0.90952 0.00000 0.00000 0.00007 0.00007 -0.90944 D29 -0.92923 0.00000 0.00000 0.00005 0.00005 -0.92918 D30 -2.92233 0.00000 0.00000 0.00004 0.00004 -2.92229 D31 1.21639 0.00000 0.00000 0.00006 0.00006 1.21645 D32 1.04909 0.00000 0.00000 0.00006 0.00006 1.04915 D33 -0.94401 0.00000 0.00000 0.00005 0.00005 -0.94396 D34 -3.08847 0.00000 0.00000 0.00007 0.00007 -3.08841 D35 0.00073 0.00000 0.00000 -0.00008 -0.00008 0.00065 D36 1.78859 0.00000 0.00000 -0.00002 -0.00002 1.78856 D37 -1.77943 0.00000 0.00000 -0.00011 -0.00011 -1.77954 D38 1.78160 0.00000 0.00000 -0.00005 -0.00005 1.78155 D39 -2.71373 0.00000 0.00000 0.00000 0.00000 -2.71373 D40 0.00144 0.00000 0.00000 -0.00008 -0.00008 0.00136 D41 -1.78866 0.00000 0.00000 -0.00004 -0.00004 -1.78870 D42 -0.00080 0.00000 0.00000 0.00001 0.00001 -0.00079 D43 2.71437 0.00000 0.00000 -0.00007 -0.00007 2.71429 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000483 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.071215D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1157 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3799 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.082 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1135 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3705 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9636 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0671 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7726 -DE/DX = 0.0 ! ! A5 A(3,1,14) 87.3713 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9053 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1403 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7145 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3414 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3462 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7082 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.14 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7558 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9492 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.9468 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3607 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.4453 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0567 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.6321 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.1171 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8922 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.1965 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.8922 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6396 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8816 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.0464 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.5998 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6575 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9071 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2094 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.6641 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -170.2279 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -156.9777 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 33.4585 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9617 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6021 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 176.8834 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 54.0283 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -60.1814 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -69.7726 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 167.3723 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 53.1627 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 52.0346 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -70.8204 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 174.9699 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7566 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0206 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0091 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.727 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.5188 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2891 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 59.6529 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9287 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.7366 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -109.8997 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -175.0465 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 70.7573 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -52.1114 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -53.2409 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -167.4371 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.6942 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 60.1084 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -54.0878 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -176.9565 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0418 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.4785 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -101.9538 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 102.0782 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.4851 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0826 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -102.4827 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.046 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388132 -1.408572 0.509515 2 1 0 -0.280342 -2.479521 0.400177 3 1 0 -0.070296 -1.040666 1.480082 4 6 0 -1.264372 -0.698515 -0.285232 5 1 0 -1.853515 -1.212184 -1.044482 6 6 0 -1.256035 0.712527 -0.284938 7 1 0 -1.839145 1.233505 -1.043828 8 6 0 -0.371033 1.411791 0.509922 9 1 0 -0.058158 1.039837 1.480630 10 1 0 -0.251445 2.481640 0.401530 11 6 0 1.459925 0.683271 -0.254026 12 1 0 1.991001 1.236530 0.510438 13 1 0 1.299572 1.236205 -1.171764 14 6 0 1.452845 -0.698496 -0.253995 15 1 0 1.286137 -1.250048 -1.171345 16 1 0 1.977000 -1.257331 0.511080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.085530 1.811248 0.000000 4 C 1.379710 2.147110 2.158522 0.000000 5 H 2.144953 2.483557 3.095596 1.089682 0.000000 6 C 2.425587 3.407423 2.755895 1.411067 2.153695 7 H 3.391000 4.278035 3.830248 2.153725 2.445731 8 C 2.820415 3.893915 2.654468 2.425637 3.391043 9 H 2.654553 3.688174 2.080538 2.755919 3.830287 10 H 3.894110 4.961245 3.688188 3.407499 4.278074 11 C 2.893807 3.668755 2.884556 3.054849 3.898263 12 H 3.557645 4.356626 3.220990 3.869747 4.816044 13 H 3.559479 4.332868 3.754060 3.332100 3.994092 14 C 2.115739 2.569811 2.333251 2.717397 3.438133 15 H 2.377729 2.536758 2.985602 2.755809 3.142442 16 H 2.369963 2.569366 2.275375 3.384210 4.134568 6 7 8 9 10 6 C 0.000000 7 H 1.089656 0.000000 8 C 1.379855 2.145059 0.000000 9 H 2.158535 3.095531 1.085594 0.000000 10 H 2.147138 2.483484 1.081955 1.811246 0.000000 11 C 2.716293 3.436627 2.113472 2.332541 2.567620 12 H 3.383851 4.133494 2.368527 2.275745 2.567241 13 H 2.755327 3.141324 2.376935 2.986166 2.536142 14 C 3.054501 3.897905 2.891956 2.883376 3.667095 15 H 3.331675 3.993956 3.557845 3.752822 4.331696 16 H 3.868656 4.815077 3.554922 3.218521 4.354064 11 12 13 14 15 11 C 0.000000 12 H 1.082840 0.000000 13 H 1.083371 1.818757 0.000000 14 C 1.381785 2.149022 2.146826 0.000000 15 H 2.146951 3.083553 2.486289 1.083297 0.000000 16 H 2.149114 2.493900 3.083601 1.082763 1.818763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388130 -1.408572 0.509515 2 1 0 -0.280339 -2.479521 0.400177 3 1 0 -0.070295 -1.040666 1.480082 4 6 0 -1.264371 -0.698516 -0.285232 5 1 0 -1.853514 -1.212186 -1.044482 6 6 0 -1.256036 0.712526 -0.284938 7 1 0 -1.839146 1.233503 -1.043828 8 6 0 -0.371034 1.411791 0.509922 9 1 0 -0.058159 1.039837 1.480630 10 1 0 -0.251448 2.481640 0.401530 11 6 0 1.459924 0.683272 -0.254026 12 1 0 1.991000 1.236532 0.510438 13 1 0 1.299571 1.236206 -1.171764 14 6 0 1.452846 -0.698495 -0.253995 15 1 0 1.286138 -1.250047 -1.171345 16 1 0 1.977001 -1.257329 0.511080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992909 3.8663330 2.4557654 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C6H10|STL14|17-Jan-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.388132,-1.408572,0.509515|H,-0.28 0342,-2.479521,0.400177|H,-0.070296,-1.040666,1.480082|C,-1.264372,-0. 698515,-0.285232|H,-1.853515,-1.212184,-1.044482|C,-1.256035,0.712527, -0.284938|H,-1.839145,1.233505,-1.043828|C,-0.371033,1.411791,0.509922 |H,-0.058158,1.039837,1.48063|H,-0.251445,2.48164,0.40153|C,1.459925,0 .683271,-0.254026|H,1.991001,1.23653,0.510438|H,1.299572,1.236205,-1.1 71764|C,1.452845,-0.698496,-0.253995|H,1.286137,-1.250048,-1.171345|H, 1.977,-1.257331,0.51108||Version=EM64W-G09RevD.01|State=1-A|HF=0.11286 02|RMSD=1.880e-009|RMSF=2.086e-005|Dipole=0.2093163,-0.0005559,0.05812 74|PG=C01 [X(C6H10)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 17:26:12 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\stl14\Comp lab\tutorial 1\exercise 1\TS_opt+freq_mo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.388132,-1.408572,0.509515 H,0,-0.280342,-2.479521,0.400177 H,0,-0.070296,-1.040666,1.480082 C,0,-1.264372,-0.698515,-0.285232 H,0,-1.853515,-1.212184,-1.044482 C,0,-1.256035,0.712527,-0.284938 H,0,-1.839145,1.233505,-1.043828 C,0,-0.371033,1.411791,0.509922 H,0,-0.058158,1.039837,1.48063 H,0,-0.251445,2.48164,0.40153 C,0,1.459925,0.683271,-0.254026 H,0,1.991001,1.23653,0.510438 H,0,1.299572,1.236205,-1.171764 C,0,1.452845,-0.698496,-0.253995 H,0,1.286137,-1.250048,-1.171345 H,0,1.977,-1.257331,0.51108 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1157 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3799 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.082 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1135 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3705 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9636 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.0671 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7726 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 87.3713 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9053 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1403 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7145 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3414 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3462 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7082 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.14 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7558 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9492 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.9468 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3607 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 87.4453 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.0567 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 89.6321 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.1171 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8922 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.1965 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.8922 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6396 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.8816 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.0464 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 89.5998 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6575 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9071 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2094 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.6641 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -170.2279 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -156.9777 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 33.4585 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.9617 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.6021 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 176.8834 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 54.0283 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -60.1814 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -69.7726 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 167.3723 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 53.1627 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 52.0346 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -70.8204 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 174.9699 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.7566 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0206 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0091 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.727 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.5188 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.2891 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 59.6529 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.9287 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.7366 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -109.8997 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -175.0465 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 70.7573 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -52.1114 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -53.2409 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -167.4371 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 69.6942 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 60.1084 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -54.0878 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -176.9565 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.0418 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 102.4785 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -101.9538 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 102.0782 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.4851 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0826 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -102.4827 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.046 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5217 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388132 -1.408572 0.509515 2 1 0 -0.280342 -2.479521 0.400177 3 1 0 -0.070296 -1.040666 1.480082 4 6 0 -1.264372 -0.698515 -0.285232 5 1 0 -1.853515 -1.212184 -1.044482 6 6 0 -1.256035 0.712527 -0.284938 7 1 0 -1.839145 1.233505 -1.043828 8 6 0 -0.371033 1.411791 0.509922 9 1 0 -0.058158 1.039837 1.480630 10 1 0 -0.251445 2.481640 0.401530 11 6 0 1.459925 0.683271 -0.254026 12 1 0 1.991001 1.236530 0.510438 13 1 0 1.299572 1.236205 -1.171764 14 6 0 1.452845 -0.698496 -0.253995 15 1 0 1.286137 -1.250048 -1.171345 16 1 0 1.977000 -1.257331 0.511080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.085530 1.811248 0.000000 4 C 1.379710 2.147110 2.158522 0.000000 5 H 2.144953 2.483557 3.095596 1.089682 0.000000 6 C 2.425587 3.407423 2.755895 1.411067 2.153695 7 H 3.391000 4.278035 3.830248 2.153725 2.445731 8 C 2.820415 3.893915 2.654468 2.425637 3.391043 9 H 2.654553 3.688174 2.080538 2.755919 3.830287 10 H 3.894110 4.961245 3.688188 3.407499 4.278074 11 C 2.893807 3.668755 2.884556 3.054849 3.898263 12 H 3.557645 4.356626 3.220990 3.869747 4.816044 13 H 3.559479 4.332868 3.754060 3.332100 3.994092 14 C 2.115739 2.569811 2.333251 2.717397 3.438133 15 H 2.377729 2.536758 2.985602 2.755809 3.142442 16 H 2.369963 2.569366 2.275375 3.384210 4.134568 6 7 8 9 10 6 C 0.000000 7 H 1.089656 0.000000 8 C 1.379855 2.145059 0.000000 9 H 2.158535 3.095531 1.085594 0.000000 10 H 2.147138 2.483484 1.081955 1.811246 0.000000 11 C 2.716293 3.436627 2.113472 2.332541 2.567620 12 H 3.383851 4.133494 2.368527 2.275745 2.567241 13 H 2.755327 3.141324 2.376935 2.986166 2.536142 14 C 3.054501 3.897905 2.891956 2.883376 3.667095 15 H 3.331675 3.993956 3.557845 3.752822 4.331696 16 H 3.868656 4.815077 3.554922 3.218521 4.354064 11 12 13 14 15 11 C 0.000000 12 H 1.082840 0.000000 13 H 1.083371 1.818757 0.000000 14 C 1.381785 2.149022 2.146826 0.000000 15 H 2.146951 3.083553 2.486289 1.083297 0.000000 16 H 2.149114 2.493900 3.083601 1.082763 1.818763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388130 -1.408572 0.509515 2 1 0 -0.280339 -2.479521 0.400177 3 1 0 -0.070295 -1.040666 1.480082 4 6 0 -1.264371 -0.698516 -0.285232 5 1 0 -1.853514 -1.212186 -1.044482 6 6 0 -1.256036 0.712526 -0.284938 7 1 0 -1.839146 1.233503 -1.043828 8 6 0 -0.371034 1.411791 0.509922 9 1 0 -0.058159 1.039837 1.480630 10 1 0 -0.251448 2.481640 0.401530 11 6 0 1.459924 0.683272 -0.254026 12 1 0 1.991000 1.236532 0.510438 13 1 0 1.299571 1.236206 -1.171764 14 6 0 1.452846 -0.698495 -0.253995 15 1 0 1.286138 -1.250047 -1.171345 16 1 0 1.977001 -1.257329 0.511080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992909 3.8663330 2.4557654 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.733460244942 -2.661816217427 0.962844057083 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 H2 Shell 2 S 6 bf 5 - 5 -0.529764524641 -4.685616314281 0.756225181166 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 H3 Shell 3 S 6 bf 6 - 6 -0.132837985081 -1.966573999543 2.796949880700 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 C4 Shell 4 SP 6 bf 7 - 10 -2.389315290767 -1.320004699975 -0.539010117849 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.502633187235 -2.290699610410 -1.973784684243 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 C6 Shell 6 SP 6 bf 12 - 15 -2.373563464157 1.346478258686 -0.538454538366 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 16 - 16 -3.475482710749 2.330982834519 -1.972548803352 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 C8 Shell 8 SP 6 bf 17 - 20 -0.701153454676 2.667897482068 0.963613175619 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.109904647449 1.965006913361 2.797985450620 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 22 - 22 -0.475167024136 4.689619334622 0.758781980624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.758857182184 1.291197859158 -0.480039324146 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.762444272169 2.336706911140 0.964588274304 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 28 - 28 2.455832822484 2.336091368232 -2.214312805889 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.745480682813 -1.319963364449 -0.479980742636 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.430449321004 -2.362245925683 -2.213521010639 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.735991200903 -2.376007420325 0.965801478481 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0478526665 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\stl14\Comp lab\tutorial 1\exercise 1\TS_opt+freq_mo.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=895124. 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) = 0.112860242965 A.U. after 2 cycles NFock= 1 Conv=0.16D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.88D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.70D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.50D-06 Max=1.24D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.82D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=1.05D-07 Max=1.32D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=2.10D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.65D-09 Max=2.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50173 -0.46230 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32531 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.34919 -0.09057 -0.47041 0.36880 0.04111 2 1PX -0.04092 0.11763 0.05579 0.05791 -0.16458 3 1PY 0.09873 -0.04051 0.01082 -0.08530 0.02397 4 1PZ -0.05782 0.03565 0.05752 0.12095 -0.05089 5 2 H 1S 0.12137 -0.01688 -0.22676 0.21656 -0.00742 6 3 H 1S 0.16146 -0.00822 -0.17526 0.23631 -0.03423 7 4 C 1S 0.42074 -0.30474 -0.28720 -0.26945 0.18334 8 1PX 0.08955 0.01521 -0.08195 0.14868 -0.01688 9 1PY 0.06802 -0.06902 0.20530 -0.20497 -0.12098 10 1PZ 0.05900 -0.01179 -0.06466 0.17737 0.00846 11 5 H 1S 0.13870 -0.12395 -0.13491 -0.18296 0.11928 12 6 C 1S 0.42082 -0.30329 0.28845 -0.26976 -0.18306 13 1PX 0.08882 0.01650 0.08426 0.15108 0.01516 14 1PY -0.06903 0.06987 0.20400 0.20291 -0.12131 15 1PZ 0.05898 -0.01143 0.06473 0.17740 -0.00897 16 7 H 1S 0.13874 -0.12329 0.13546 -0.18312 -0.11893 17 8 C 1S 0.34953 -0.08800 0.47074 0.36857 -0.04159 18 1PX -0.04203 0.11806 -0.05626 0.05900 0.16499 19 1PY -0.09818 0.03911 0.01146 0.08459 0.02217 20 1PZ -0.05787 0.03527 -0.05760 0.12111 0.05045 21 9 H 1S 0.16159 -0.00728 0.17523 0.23627 0.03364 22 10 H 1S 0.12153 -0.01568 0.22686 0.21648 0.00728 23 11 C 1S 0.27714 0.50649 0.11795 -0.12770 0.40901 24 1PX -0.04629 0.04409 -0.03259 -0.05698 0.03857 25 1PY -0.06254 -0.14403 0.08580 0.08366 0.27819 26 1PZ 0.01258 -0.00508 0.01100 0.06226 -0.00329 27 12 H 1S 0.11325 0.21091 0.07874 -0.01886 0.28968 28 13 H 1S 0.11897 0.19685 0.08150 -0.05927 0.27195 29 14 C 1S 0.27691 0.50587 -0.12079 -0.12832 -0.40900 30 1PX -0.04557 0.04564 0.03306 -0.05780 -0.03537 31 1PY 0.06316 0.14399 0.08455 -0.08263 0.27866 32 1PZ 0.01254 -0.00512 -0.01086 0.06215 0.00311 33 15 H 1S 0.11886 0.19642 -0.08265 -0.05958 -0.27197 34 16 H 1S 0.11315 0.21047 -0.07992 -0.01925 -0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S 0.23985 0.05997 -0.00907 -0.00424 0.02853 2 1PX 0.14924 -0.01748 0.08255 0.24058 0.00984 3 1PY -0.12026 -0.34600 -0.09928 -0.04947 -0.05141 4 1PZ 0.25286 -0.15559 0.15889 0.30693 0.14714 5 2 H 1S 0.18755 0.26302 0.05780 0.03512 0.03550 6 3 H 1S 0.24384 -0.14815 0.10476 0.23696 0.10430 7 4 C 1S -0.28059 0.00150 0.02490 -0.01980 -0.02007 8 1PX 0.07144 -0.13200 -0.20732 -0.18483 -0.14119 9 1PY 0.16608 -0.29646 0.03937 0.28719 -0.05454 10 1PZ 0.11734 -0.23182 -0.13219 -0.16005 -0.07181 11 5 H 1S -0.25953 0.24406 0.13810 0.04730 0.10282 12 6 C 1S 0.28062 0.00126 0.02522 -0.01999 -0.01949 13 1PX -0.06946 -0.12845 -0.20800 -0.18821 -0.13931 14 1PY 0.16721 0.29798 -0.03667 -0.28500 0.05617 15 1PZ -0.11748 -0.23151 -0.13241 -0.16009 -0.06995 16 7 H 1S 0.25971 0.24380 0.13849 0.04710 0.10170 17 8 C 1S -0.23976 0.06022 -0.00939 -0.00420 0.02901 18 1PX -0.15050 -0.01344 0.08366 0.24113 0.00962 19 1PY -0.11807 0.34643 0.09814 0.04685 0.04663 20 1PZ -0.25322 -0.15513 0.15880 0.30680 0.14851 21 9 H 1S -0.24404 -0.14793 0.10454 0.23678 0.10625 22 10 H 1S -0.18727 0.26325 0.05760 0.03538 0.03225 23 11 C 1S 0.14382 0.01009 -0.00301 -0.02072 0.02219 24 1PX 0.03235 0.00606 0.20053 -0.10876 -0.11873 25 1PY 0.09342 0.09558 0.04366 0.19132 -0.56075 26 1PZ -0.05014 -0.13623 0.42614 -0.22194 -0.02956 27 12 H 1S 0.07748 -0.02128 0.28220 -0.07451 -0.25502 28 13 H 1S 0.12496 0.11896 -0.24206 0.19866 -0.17019 29 14 C 1S -0.14374 0.01058 -0.00309 -0.02075 0.02199 30 1PX -0.03134 0.00516 0.19991 -0.11085 -0.11279 31 1PY 0.09386 -0.09593 -0.04564 -0.19020 0.56199 32 1PZ 0.04931 -0.13630 0.42619 -0.22217 -0.03019 33 15 H 1S -0.12451 0.11931 -0.24211 0.19883 -0.16993 34 16 H 1S -0.07781 -0.02103 0.28212 -0.07466 -0.25537 11 12 13 14 15 O O O O O Eigenvalues -- -0.50173 -0.46230 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05086 0.00604 -0.05280 0.00571 -0.01051 2 1PX -0.08500 0.31443 0.10805 -0.07573 0.10628 3 1PY 0.48499 -0.04756 0.01170 -0.32933 0.05653 4 1PZ 0.11860 -0.22046 0.29894 -0.03718 0.23677 5 2 H 1S -0.34728 0.08372 -0.05551 0.26954 -0.06283 6 3 H 1S 0.18720 -0.08726 0.20225 -0.15821 0.18459 7 4 C 1S 0.06360 -0.02180 0.06593 0.04701 0.02027 8 1PX 0.14188 0.28109 -0.25662 -0.04036 -0.14704 9 1PY 0.00266 0.18273 -0.02757 0.38724 0.00584 10 1PZ 0.20132 -0.27961 -0.20172 0.19812 -0.13771 11 5 H 1S -0.12642 -0.04955 0.27378 -0.22210 0.16212 12 6 C 1S -0.06376 -0.02440 -0.06518 0.04690 -0.02029 13 1PX -0.14362 0.28796 0.24569 -0.04441 0.14733 14 1PY 0.00544 -0.18698 -0.02319 -0.38683 0.00491 15 1PZ -0.20133 -0.27266 0.21161 0.19874 0.13741 16 7 H 1S 0.12742 -0.05936 -0.27136 -0.22284 -0.16170 17 8 C 1S -0.05061 0.00802 0.05256 0.00575 0.01052 18 1PX 0.09003 0.31138 -0.11952 -0.07274 -0.10562 19 1PY 0.48435 0.04511 0.01107 0.33052 0.05722 20 1PZ -0.11671 -0.23191 -0.29038 -0.03754 -0.23681 21 9 H 1S -0.18619 -0.09522 -0.19856 -0.15875 -0.18445 22 10 H 1S 0.34742 0.08614 0.05202 0.26986 0.06229 23 11 C 1S -0.02224 -0.01001 0.00128 0.00349 0.00033 24 1PX -0.00064 -0.30583 -0.11374 0.16797 0.15853 25 1PY -0.00621 -0.03248 0.00303 -0.10961 0.00012 26 1PZ -0.04573 0.18464 -0.27314 -0.04920 0.37586 27 12 H 1S -0.03616 -0.02897 -0.20494 -0.00873 0.28241 28 13 H 1S 0.02370 -0.08813 0.20137 -0.03140 -0.27952 29 14 C 1S 0.02250 -0.01005 -0.00089 0.00365 -0.00033 30 1PX -0.00005 -0.30059 0.12456 0.16882 -0.15848 31 1PY -0.00086 0.03568 0.00058 0.10783 0.00180 32 1PZ 0.04521 0.19439 0.26643 -0.04935 -0.37569 33 15 H 1S -0.02524 -0.09522 -0.19813 -0.03127 0.27934 34 16 H 1S 0.03381 -0.02103 0.20590 -0.00900 -0.28235 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32531 0.01733 0.03066 0.09827 1 1 C 1S 0.06003 0.04079 0.08135 -0.01751 -0.04908 2 1PX 0.47054 0.00668 0.48068 0.03441 -0.34802 3 1PY 0.15966 0.02836 0.14220 -0.00535 -0.09617 4 1PZ -0.26138 0.05861 -0.28352 -0.02404 0.17961 5 2 H 1S -0.04182 -0.00626 -0.00701 -0.00181 -0.02130 6 3 H 1S 0.01261 0.09639 -0.01137 -0.07280 0.01735 7 4 C 1S 0.00007 -0.00636 0.00416 0.01680 -0.05365 8 1PX 0.22746 0.32858 -0.22642 -0.34570 0.30365 9 1PY 0.03515 0.01778 -0.04596 -0.00772 0.00112 10 1PZ -0.27192 -0.28046 0.20667 0.29431 -0.29834 11 5 H 1S 0.05414 0.00335 0.03366 -0.01069 0.00107 12 6 C 1S -0.00089 -0.00636 0.00434 -0.01676 0.05373 13 1PX -0.18475 0.35382 -0.23118 0.34168 -0.30366 14 1PY 0.03503 -0.02603 0.04877 -0.01086 0.00467 15 1PZ 0.23527 -0.31179 0.21123 -0.29081 0.29869 16 7 H 1S -0.05317 0.00989 0.03346 0.01129 -0.00094 17 8 C 1S -0.05485 0.04796 0.08131 0.01894 0.04947 18 1PX -0.46375 0.06326 0.47891 -0.02590 0.34794 19 1PY 0.15993 -0.04820 -0.14725 -0.00760 -0.10031 20 1PZ 0.26632 0.02639 -0.28362 0.01887 -0.18015 21 9 H 1S -0.00056 0.09735 -0.01267 0.07273 -0.01734 22 10 H 1S 0.04071 -0.01111 -0.00717 0.00190 0.02129 23 11 C 1S 0.02088 -0.07669 -0.04480 -0.07071 -0.05870 24 1PX 0.24669 0.46224 0.20930 0.48840 0.34853 25 1PY 0.01517 -0.10369 -0.04267 -0.07335 -0.05831 26 1PZ -0.12002 -0.17880 -0.08905 -0.19776 -0.14669 27 12 H 1S 0.05161 -0.01328 -0.04904 0.04275 -0.00085 28 13 H 1S 0.07414 -0.02798 -0.04306 0.03094 0.00189 29 14 C 1S -0.03006 -0.07330 -0.04597 0.06958 0.05831 30 1PX -0.18857 0.49043 0.21915 -0.48569 -0.34844 31 1PY 0.02981 0.09583 0.04163 -0.06730 -0.05440 32 1PZ 0.09755 -0.19202 -0.09275 0.19615 0.14626 33 15 H 1S -0.07696 -0.01892 -0.04244 -0.03162 -0.00203 34 16 H 1S -0.05264 -0.00684 -0.04808 -0.04338 0.00073 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.03944 -0.14393 -0.02925 -0.01858 0.14490 2 1PX -0.12853 0.21965 0.00119 0.00895 -0.10664 3 1PY 0.22644 -0.09090 0.00148 -0.03996 0.40427 4 1PZ -0.02667 0.31165 -0.00552 -0.01828 0.08051 5 2 H 1S 0.24682 0.04516 0.02616 -0.02823 0.29838 6 3 H 1S -0.07532 -0.20561 0.01973 0.03851 -0.28618 7 4 C 1S 0.14346 0.07177 -0.00605 0.02408 -0.24107 8 1PX -0.05348 0.29612 -0.00673 0.00110 -0.07086 9 1PY 0.56942 -0.06468 -0.03715 -0.01712 0.15150 10 1PZ -0.04697 0.29521 0.00642 0.00456 -0.06930 11 5 H 1S 0.11106 0.31067 -0.01459 -0.02069 0.16605 12 6 C 1S -0.14313 0.07260 0.00647 0.02405 -0.24287 13 1PX 0.06095 0.29724 0.00648 0.00124 -0.07364 14 1PY 0.56895 0.05988 -0.03698 0.01731 -0.14986 15 1PZ 0.04784 0.29518 -0.00628 0.00461 -0.07004 16 7 H 1S -0.11055 0.31075 0.01439 -0.02079 0.16621 17 8 C 1S -0.03975 -0.14416 0.02912 -0.01872 0.14576 18 1PX 0.13167 0.22076 -0.00096 0.00944 -0.11212 19 1PY 0.22547 0.08773 0.00236 0.03993 -0.40367 20 1PZ 0.02747 0.31218 0.00544 -0.01831 0.07944 21 9 H 1S 0.07502 -0.20607 -0.01927 0.03870 -0.28599 22 10 H 1S -0.24703 0.04593 -0.02697 -0.02821 0.29814 23 11 C 1S -0.01086 0.00310 -0.20511 -0.02454 0.01602 24 1PX 0.00037 -0.01148 0.07113 -0.17273 -0.00031 25 1PY 0.02364 0.00183 0.62722 -0.02181 0.01664 26 1PZ -0.00045 -0.00450 -0.02699 -0.39957 -0.04778 27 12 H 1S -0.00916 0.00539 -0.16469 0.41313 0.02789 28 13 H 1S -0.00328 -0.00739 -0.16759 -0.36560 -0.06346 29 14 C 1S 0.01092 0.00307 0.20540 -0.02531 0.01634 30 1PX -0.00012 -0.01138 -0.06522 -0.17163 -0.00064 31 1PY 0.02361 -0.00188 0.62776 0.02078 -0.01574 32 1PZ 0.00052 -0.00454 0.02507 -0.39906 -0.04756 33 15 H 1S 0.00330 -0.00750 0.16559 -0.36586 -0.06312 34 16 H 1S 0.00902 0.00534 0.16611 0.41171 0.02803 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21355 0.16645 0.39950 -0.00869 0.18673 2 1PX 0.23195 0.01976 0.04507 0.01068 0.04948 3 1PY -0.04095 0.11597 -0.14221 0.01542 -0.36992 4 1PZ 0.34147 0.15071 0.14477 -0.01133 -0.00682 5 2 H 1S 0.14795 0.00193 -0.38371 0.00050 -0.43419 6 3 H 1S -0.20117 -0.31357 -0.32142 -0.00271 -0.02570 7 4 C 1S 0.35246 -0.34071 -0.00726 -0.07387 0.15285 8 1PX 0.24884 0.13131 -0.05794 0.04265 0.07997 9 1PY -0.03278 -0.05592 0.03298 0.00445 0.28298 10 1PZ 0.17436 0.15578 -0.08023 0.07046 0.10112 11 5 H 1S -0.04793 0.40024 -0.05103 0.11437 0.10844 12 6 C 1S -0.35184 0.34001 -0.00530 0.07379 -0.15009 13 1PX -0.24851 -0.13178 -0.05866 -0.04238 -0.07731 14 1PY -0.02943 -0.05473 -0.03338 0.00496 0.28604 15 1PZ -0.17352 -0.15540 -0.08082 -0.07027 -0.10218 16 7 H 1S 0.04828 -0.39929 -0.05250 -0.11411 -0.11210 17 8 C 1S 0.21308 -0.16745 0.39982 0.00787 -0.18640 18 1PX -0.23193 -0.01876 0.04659 -0.01083 -0.05231 19 1PY -0.03627 0.11559 0.14311 0.01541 -0.36956 20 1PZ -0.34145 -0.15153 0.14489 0.01103 0.00872 21 9 H 1S 0.20192 0.31465 -0.32103 0.00347 0.02367 22 10 H 1S -0.14930 -0.00069 -0.38509 0.00020 0.43420 23 11 C 1S 0.00715 -0.08912 0.09941 0.47119 -0.02640 24 1PX 0.01919 -0.03848 0.02301 0.13206 0.00525 25 1PY -0.00779 0.02383 0.06749 -0.03135 0.04051 26 1PZ -0.00269 -0.01443 -0.01967 0.06203 0.02913 27 12 H 1S -0.00317 0.07180 -0.07826 -0.40806 -0.02361 28 13 H 1S -0.00434 0.03616 -0.10353 -0.25366 0.01851 29 14 C 1S -0.00713 0.08886 0.09903 -0.47028 0.02713 30 1PX -0.01920 0.03860 0.02203 -0.13202 -0.00475 31 1PY -0.00758 0.02360 -0.06836 -0.03063 0.04000 32 1PZ 0.00286 0.01462 -0.01951 -0.06258 -0.02928 33 15 H 1S 0.00448 -0.03581 -0.10355 0.25242 -0.01928 34 16 H 1S 0.00301 -0.07165 -0.07823 0.40744 0.02299 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09317 0.00310 0.10113 -0.31215 2 1PX -0.12736 -0.00362 0.04633 -0.02414 3 1PY -0.14399 0.02471 0.01033 -0.08950 4 1PZ -0.22912 0.01152 0.05645 -0.17382 5 2 H 1S -0.20104 0.02329 -0.06199 0.10445 6 3 H 1S 0.17225 -0.01846 -0.12740 0.38490 7 4 C 1S -0.29751 -0.01235 0.01762 -0.06273 8 1PX 0.06960 -0.01119 -0.03793 0.19839 9 1PY 0.24426 -0.02395 -0.01414 0.05079 10 1PZ 0.12847 -0.01455 -0.02779 0.26145 11 5 H 1S 0.39656 -0.01191 -0.05039 0.28384 12 6 C 1S -0.29890 0.01299 0.01753 0.06284 13 1PX 0.06656 0.00938 -0.03911 -0.19756 14 1PY -0.24264 -0.02351 0.01580 0.05333 15 1PZ 0.12798 0.01337 -0.02951 -0.26118 16 7 H 1S 0.39625 0.00989 -0.05226 -0.28374 17 8 C 1S 0.09162 0.00088 0.10231 0.31118 18 1PX -0.12585 0.00567 0.04605 0.02272 19 1PY 0.14243 0.02409 -0.01216 -0.08968 20 1PZ -0.22833 -0.00932 0.05736 0.17339 21 9 H 1S 0.17174 0.01339 -0.12926 -0.38380 22 10 H 1S -0.19729 -0.02557 -0.06137 -0.10396 23 11 C 1S -0.04511 -0.11461 -0.35653 -0.06420 24 1PX -0.00393 0.16281 -0.05687 0.01036 25 1PY -0.03305 -0.00093 -0.27241 -0.01581 26 1PZ 0.00765 0.45171 0.03885 -0.00122 27 12 H 1S 0.04068 -0.26420 0.33604 0.05540 28 13 H 1S 0.04569 0.43330 0.36545 0.05608 29 14 C 1S -0.04502 0.10050 -0.36174 0.06529 30 1PX -0.00361 -0.16504 -0.04771 -0.01037 31 1PY 0.03335 0.01143 0.27330 -0.01655 32 1PZ 0.00730 -0.45046 0.05616 0.00109 33 15 H 1S 0.04555 -0.41920 0.38290 -0.05721 34 16 H 1S 0.04095 0.27782 0.32663 -0.05647 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03101 0.98535 3 1PY -0.03068 0.00352 1.08808 4 1PZ 0.03544 0.02459 0.04778 1.07124 5 2 H 1S 0.55289 0.06830 -0.80706 -0.10596 0.86533 6 3 H 1S 0.55218 0.24862 0.30488 0.70776 -0.00634 7 4 C 1S 0.29857 -0.33244 0.25814 -0.27035 -0.01343 8 1PX 0.36255 0.20038 0.34273 -0.51543 -0.01598 9 1PY -0.24107 0.30514 -0.07039 0.18381 0.00262 10 1PZ 0.25187 -0.62675 0.13137 0.07680 -0.00270 11 5 H 1S -0.01270 0.01415 -0.00711 0.02011 -0.01991 12 6 C 1S -0.00276 0.00235 -0.01312 -0.00892 0.04892 13 1PX 0.00714 0.00215 0.01885 0.01480 -0.00352 14 1PY 0.00744 -0.02557 0.01556 -0.00078 -0.06703 15 1PZ -0.01581 0.02081 -0.00125 -0.01493 0.00973 16 7 H 1S 0.03983 -0.05894 0.02703 -0.02001 -0.01274 17 8 C 1S -0.03376 -0.04167 -0.02926 0.01857 0.01343 18 1PX -0.04113 -0.22931 -0.07081 0.12764 0.01313 19 1PY 0.02967 0.07371 0.02696 -0.04529 -0.01002 20 1PZ 0.01846 0.12821 0.04389 -0.11505 -0.00217 21 9 H 1S 0.00453 0.00099 0.01641 0.00241 0.00059 22 10 H 1S 0.01343 0.01331 0.00990 -0.00219 0.00219 23 11 C 1S -0.00427 0.00868 -0.00412 -0.01255 0.00901 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C 1S -0.01954 1.10057 13 1PX 0.00777 -0.05263 1.00930 14 1PY 0.01991 0.02933 -0.02705 0.99345 15 1PZ -0.01000 -0.03457 0.00501 -0.02306 1.05080 16 7 H 1S -0.01510 0.56722 -0.42326 0.38274 -0.56399 17 8 C 1S 0.03981 0.29847 0.36564 0.23655 0.25163 18 1PX -0.05930 -0.33558 0.19210 -0.30805 -0.62832 19 1PY -0.02632 -0.25403 -0.34544 -0.06259 -0.12409 20 1PZ -0.02001 -0.27036 -0.51750 -0.17770 0.07666 21 9 H 1S 0.00759 0.00167 -0.02999 -0.00588 0.00071 22 10 H 1S -0.01274 -0.01342 -0.01608 -0.00242 -0.00263 23 11 C 1S 0.00347 -0.00181 -0.02100 0.00442 0.02369 24 1PX -0.00328 0.00222 -0.00785 -0.00038 0.01339 25 1PY 0.00009 -0.00069 -0.02381 0.00613 0.02090 26 1PZ 0.00161 0.00572 -0.00270 0.00786 0.00326 27 12 H 1S 0.00248 0.00804 -0.03163 0.00816 0.03363 28 13 H 1S 0.00308 0.00071 -0.02826 0.00446 0.02082 29 14 C 1S 0.00421 -0.00625 -0.03930 0.00602 0.02949 30 1PX -0.02535 0.01331 0.21660 -0.02455 -0.17305 31 1PY -0.00129 0.00005 0.02814 -0.00582 -0.02373 32 1PZ 0.00861 -0.00548 -0.08635 0.01161 0.06753 33 15 H 1S 0.00669 0.00161 0.00248 0.00097 -0.00103 34 16 H 1S 0.00015 0.00203 0.00864 -0.00217 -0.00719 16 17 18 19 20 16 7 H 1S 0.86248 17 8 C 1S -0.01270 1.12396 18 1PX 0.01423 0.03135 0.98501 19 1PY 0.00693 0.03029 -0.00231 1.08816 20 1PZ 0.02011 0.03545 0.02416 -0.04808 1.07109 21 9 H 1S 0.07756 0.55213 0.24465 -0.30804 0.70781 22 10 H 1S -0.01991 0.55283 0.07730 0.80638 -0.10531 23 11 C 1S 0.00422 0.01389 0.10910 -0.04901 -0.06690 24 1PX -0.02530 -0.13478 -0.39875 0.15131 0.22190 25 1PY 0.00156 0.02026 0.08802 -0.01864 -0.05120 26 1PZ 0.00862 0.04823 0.17373 -0.05903 -0.09432 27 12 H 1S 0.00014 -0.00043 0.02492 -0.00053 -0.01253 28 13 H 1S 0.00670 0.00665 0.01383 -0.00279 -0.01076 29 14 C 1S 0.00346 -0.00427 0.00870 0.00404 -0.01254 30 1PX -0.00331 0.03247 0.00839 -0.00731 0.01829 31 1PY -0.00005 0.00074 -0.02250 0.01036 0.01446 32 1PZ 0.00160 -0.01399 -0.00299 0.00281 -0.00980 33 15 H 1S 0.00308 0.00884 0.03333 -0.01360 -0.01840 34 16 H 1S 0.00246 0.00897 0.03426 -0.01435 -0.02077 21 22 23 24 25 21 9 H 1S 0.85081 22 10 H 1S -0.00635 0.86537 23 11 C 1S 0.00530 -0.00499 1.11898 24 1PX -0.02219 0.00255 0.01140 1.02290 25 1PY -0.00125 0.00105 0.05830 0.00969 1.02264 26 1PZ 0.01231 -0.00025 -0.00607 0.03901 -0.00837 27 12 H 1S 0.00602 0.00680 0.55468 0.38635 0.39654 28 13 H 1S 0.00110 0.00616 0.55440 -0.14199 0.39715 29 14 C 1S -0.00852 0.00905 0.30557 -0.07636 -0.49396 30 1PX 0.05396 0.00558 -0.07162 0.66140 -0.05866 31 1PY 0.00705 0.01368 0.49465 0.04492 -0.64640 32 1PZ -0.01926 -0.00217 0.03032 -0.22444 0.02133 33 15 H 1S 0.00252 -0.00233 -0.00746 0.01686 0.01196 34 16 H 1S 0.00585 -0.00197 -0.00972 0.01902 0.01492 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.59495 0.86255 28 13 H 1S -0.69528 -0.01058 0.85616 29 14 C 1S 0.03023 -0.00971 -0.00744 1.11903 30 1PX -0.22477 0.01903 0.01683 0.01084 1.02279 31 1PY -0.01886 -0.01508 -0.01209 -0.05843 -0.00963 32 1PZ 0.19346 -0.01899 0.00263 -0.00608 0.03902 33 15 H 1S 0.00266 0.07690 -0.02617 0.55448 -0.14649 34 16 H 1S -0.01894 -0.02606 0.07692 0.55476 0.38149 31 32 33 34 31 1PY 1.02285 32 1PZ 0.00794 1.11574 33 15 H 1S -0.39585 -0.69502 0.85614 34 16 H 1S -0.40058 0.59535 -0.01059 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98535 3 1PY 0.00000 0.00000 1.08808 4 1PZ 0.00000 0.00000 0.00000 1.07124 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85078 7 4 C 1S 0.00000 1.10054 8 1PX 0.00000 0.00000 1.00982 9 1PY 0.00000 0.00000 0.00000 0.99274 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05061 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86251 12 6 C 1S 0.00000 1.10057 13 1PX 0.00000 0.00000 1.00930 14 1PY 0.00000 0.00000 0.00000 0.99345 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05080 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86248 17 8 C 1S 0.00000 1.12396 18 1PX 0.00000 0.00000 0.98501 19 1PY 0.00000 0.00000 0.00000 1.08816 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07109 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85081 22 10 H 1S 0.00000 0.86537 23 11 C 1S 0.00000 0.00000 1.11898 24 1PX 0.00000 0.00000 0.00000 1.02290 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02264 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85616 29 14 C 1S 0.00000 0.00000 0.00000 1.11903 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02279 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02285 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98535 3 1PY 1.08808 4 1PZ 1.07124 5 2 H 1S 0.86533 6 3 H 1S 0.85078 7 4 C 1S 1.10054 8 1PX 1.00982 9 1PY 0.99274 10 1PZ 1.05061 11 5 H 1S 0.86251 12 6 C 1S 1.10057 13 1PX 1.00930 14 1PY 0.99345 15 1PZ 1.05080 16 7 H 1S 0.86248 17 8 C 1S 1.12396 18 1PX 0.98501 19 1PY 1.08816 20 1PZ 1.07109 21 9 H 1S 0.85081 22 10 H 1S 0.86537 23 11 C 1S 1.11898 24 1PX 1.02290 25 1PY 1.02264 26 1PZ 1.11570 27 12 H 1S 0.86255 28 13 H 1S 0.85616 29 14 C 1S 1.11903 30 1PX 1.02279 31 1PY 1.02285 32 1PZ 1.11574 33 15 H 1S 0.85614 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268634 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865325 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850785 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154120 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862484 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850814 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865367 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280215 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862547 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856158 0.000000 0.000000 0.000000 14 C 0.000000 4.280410 0.000000 0.000000 15 H 0.000000 0.000000 0.856139 0.000000 16 H 0.000000 0.000000 0.000000 0.862561 Mulliken charges: 1 1 C -0.268634 2 H 0.134675 3 H 0.149215 4 C -0.153717 5 H 0.137491 6 C -0.154120 7 H 0.137516 8 C -0.268216 9 H 0.149186 10 H 0.134633 11 C -0.280215 12 H 0.137453 13 H 0.143842 14 C -0.280410 15 H 0.143861 16 H 0.137439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015256 4 C -0.016226 6 C -0.016604 8 C 0.015603 11 C 0.001080 14 C 0.000891 APT charges: 1 1 C -0.220142 2 H 0.154870 3 H 0.122269 4 C -0.193736 5 H 0.154192 6 C -0.195007 7 H 0.154354 8 C -0.219220 9 H 0.122165 10 H 0.154922 11 C -0.303707 12 H 0.150707 13 H 0.135678 14 C -0.303779 15 H 0.135702 16 H 0.150654 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056997 4 C -0.039543 6 C -0.040653 8 C 0.057867 11 C -0.017321 14 C -0.017423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5320 Y= -0.0014 Z= 0.1477 Tot= 0.5522 N-N= 1.440478526665D+02 E-N=-2.461457389659D+02 KE=-2.102709614177D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075212 2 O -0.952665 -0.971433 3 O -0.926210 -0.941259 4 O -0.805963 -0.818326 5 O -0.751842 -0.777568 6 O -0.656488 -0.680200 7 O -0.619262 -0.613091 8 O -0.588253 -0.586488 9 O -0.530467 -0.499585 10 O -0.512342 -0.489807 11 O -0.501735 -0.505147 12 O -0.462304 -0.453843 13 O -0.461046 -0.480577 14 O -0.440216 -0.447709 15 O -0.429248 -0.457706 16 O -0.327557 -0.360857 17 O -0.325312 -0.354742 18 V 0.017329 -0.260064 19 V 0.030660 -0.254565 20 V 0.098271 -0.218324 21 V 0.184956 -0.168031 22 V 0.193657 -0.188124 23 V 0.209690 -0.151702 24 V 0.210095 -0.237065 25 V 0.216292 -0.211610 26 V 0.218230 -0.178897 27 V 0.224922 -0.243716 28 V 0.229014 -0.244548 29 V 0.234954 -0.245863 30 V 0.238255 -0.189003 31 V 0.239731 -0.207084 32 V 0.244450 -0.201759 33 V 0.244613 -0.228599 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102709614177D+01 Exact polarizability: 62.775 0.026 67.153 6.705 -0.046 33.560 Approx polarizability: 52.494 0.030 60.149 7.633 -0.051 24.971 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 --- -949.3476 -0.7894 -0.2486 -0.0072 1.8174 2.3820 Low frequencies --- 4.5113 145.0799 200.4720 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5104941 4.9041526 3.6308763 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 -- -949.3476 145.0799 200.4720 Red. masses -- 6.8298 2.0456 4.7274 Frc consts -- 3.6267 0.0254 0.1119 IR Inten -- 15.7235 0.5789 2.1967 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.25 0.14 -0.11 2 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.11 3 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 4 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 5 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 6 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 7 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 8 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.11 9 1 -0.25 0.08 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 10 1 0.10 -0.06 -0.06 -0.06 0.04 -0.14 -0.25 0.14 0.10 11 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.01 -0.21 -0.09 12 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 13 1 0.19 -0.05 -0.08 0.20 0.21 0.29 -0.18 -0.30 -0.09 14 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 -0.02 -0.21 0.09 15 1 0.19 0.05 -0.08 -0.20 0.21 -0.30 0.17 -0.30 0.09 16 1 0.19 0.05 -0.08 -0.03 -0.28 -0.37 0.09 -0.09 0.12 4 5 6 A A A Frequencies -- 272.3256 355.1080 406.9304 Red. masses -- 2.6563 2.7484 2.0298 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4115 0.6349 1.2560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 3 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.29 -0.02 -0.13 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 5 1 0.33 -0.04 -0.21 -0.19 -0.10 0.10 -0.39 -0.01 0.36 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 8 6 -0.03 -0.07 0.16 0.01 -0.22 0.01 -0.05 0.01 0.06 9 1 -0.13 -0.22 0.14 0.01 -0.47 -0.07 -0.28 -0.02 0.13 10 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 12 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 13 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 14 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 15 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 16 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 7 8 9 A A A Frequencies -- 467.4171 592.4394 662.1175 Red. masses -- 3.6319 2.3566 1.0870 Frc consts -- 0.4675 0.4873 0.2808 IR Inten -- 3.5538 3.2374 6.0101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 3 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 4 6 0.08 0.04 -0.07 0.13 0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 8 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 9 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 11 6 -0.27 -0.06 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.07 0.29 13 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 14 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 713.0281 796.8330 863.2083 Red. masses -- 1.1620 1.2234 1.0313 Frc consts -- 0.3481 0.4577 0.4528 IR Inten -- 23.7626 0.0045 9.0481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 -0.01 3 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 4 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 0.03 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 8 6 0.01 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 9 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 10 1 -0.31 0.10 0.30 -0.41 0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.21 -0.42 0.16 13 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 15 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.05 -0.42 0.26 16 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9214 924.2067 926.9999 Red. masses -- 1.2699 1.1335 1.0663 Frc consts -- 0.6032 0.5704 0.5399 IR Inten -- 8.9380 26.7487 0.8815 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 1 0.32 0.02 0.06 0.45 0.02 -0.02 0.01 0.00 0.02 3 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 5 1 0.20 0.06 -0.20 -0.34 -0.02 0.27 0.00 -0.02 0.03 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 7 1 0.20 -0.06 -0.19 -0.33 0.03 0.27 0.00 -0.02 -0.03 8 6 0.03 0.01 -0.06 -0.01 0.04 0.01 0.00 0.00 0.00 9 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.05 0.01 -0.02 10 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.03 -0.25 13 1 -0.23 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.03 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 16 17 18 A A A Frequencies -- 954.6851 973.5216 1035.6151 Red. masses -- 1.3244 1.4212 1.1318 Frc consts -- 0.7112 0.7936 0.7152 IR Inten -- 5.4530 2.0818 0.7684 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 2 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.20 -0.07 0.27 3 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.01 0.12 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 5 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 6 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 7 1 0.10 -0.11 -0.17 -0.48 0.04 0.42 0.03 0.07 0.00 8 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 9 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 10 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 11 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 13 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.20 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8581 1092.1306 1092.8517 Red. masses -- 1.4824 1.2384 1.3026 Frc consts -- 0.9590 0.8703 0.9166 IR Inten -- 10.1385 86.5771 26.7683 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.04 -0.08 -0.03 0.06 -0.02 -0.02 0.01 2 1 0.39 -0.05 0.28 0.37 0.05 -0.18 0.15 0.01 -0.01 3 1 -0.15 0.31 -0.10 0.44 0.11 -0.17 0.12 0.09 -0.07 4 6 0.01 0.06 0.07 0.00 -0.01 -0.02 0.01 0.02 0.01 5 1 0.04 0.20 -0.06 0.00 -0.01 -0.01 0.00 0.10 -0.03 6 6 -0.01 0.06 -0.07 -0.01 0.02 -0.02 -0.01 0.01 0.02 7 1 -0.04 0.21 0.06 0.00 0.09 0.02 0.00 0.04 0.03 8 6 -0.01 -0.10 0.04 -0.02 0.00 0.03 0.08 -0.04 -0.06 9 1 0.15 0.31 0.10 0.14 0.02 -0.03 -0.44 0.15 0.18 10 1 -0.39 -0.05 -0.28 0.08 -0.02 -0.09 -0.40 0.05 0.16 11 6 -0.03 0.00 0.01 0.00 0.00 0.01 0.10 -0.01 -0.03 12 1 0.13 -0.02 -0.08 0.15 -0.03 -0.08 -0.38 0.12 0.19 13 1 0.20 -0.04 -0.05 0.17 -0.07 -0.06 -0.48 0.05 0.11 14 6 0.03 0.00 -0.01 -0.08 -0.01 0.03 -0.05 -0.01 0.01 15 1 -0.20 -0.04 0.06 0.48 0.08 -0.13 0.12 -0.03 -0.01 16 1 -0.13 -0.01 0.08 0.39 0.10 -0.20 0.08 0.04 -0.04 22 23 24 A A A Frequencies -- 1132.4216 1176.4650 1247.8441 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3247 3.2362 0.8770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 3 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 4 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 5 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 6 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 7 1 0.01 -0.01 -0.01 -0.21 -0.60 -0.13 0.26 0.55 0.22 8 6 -0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.05 9 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 10 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.14 0.46 -0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 0.04 0.00 -0.01 0.01 0.01 0.00 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.04 -0.44 0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0802 1306.1188 1324.1594 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1907 0.3262 23.9005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 -0.16 0.02 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 3 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 4 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 10 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 13 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.40 -0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 1 0.02 -0.01 0.00 0.10 -0.44 0.22 0.15 -0.41 0.26 16 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.08 -0.39 -0.29 28 29 30 A A A Frequencies -- 1328.2371 1388.7272 1443.9254 Red. masses -- 1.1035 2.1702 3.8987 Frc consts -- 1.1471 2.4659 4.7892 IR Inten -- 9.6660 15.5310 1.3774 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 2 1 -0.26 0.00 -0.42 0.25 0.06 0.41 0.24 -0.02 0.05 3 1 -0.14 0.44 -0.09 0.00 -0.32 0.01 0.25 0.08 -0.09 4 6 0.02 -0.03 0.03 0.07 0.12 0.07 -0.05 0.22 -0.04 5 1 -0.05 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 6 6 -0.02 -0.03 -0.03 0.07 -0.12 0.07 -0.05 -0.21 -0.04 7 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 8 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 9 1 0.15 0.43 0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 10 1 0.26 -0.01 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 11 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.25 -0.03 12 1 0.00 0.00 0.01 0.05 0.02 -0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 0.08 0.03 0.02 -0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 0.08 -0.03 0.02 -0.30 0.06 -0.12 16 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.8825 1609.6955 2704.6602 Red. masses -- 8.9491 7.0496 1.0872 Frc consts -- 13.5975 10.7622 4.6858 IR Inten -- 1.5979 0.1681 0.7428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 -0.12 0.20 -0.19 0.21 0.00 -0.01 -0.01 2 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 3 1 -0.11 -0.13 -0.01 0.10 0.16 0.09 0.05 0.04 0.13 4 6 0.13 -0.34 0.11 -0.25 0.22 -0.24 0.00 0.00 0.00 5 1 -0.01 -0.04 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 6 6 0.15 0.35 0.13 0.24 0.20 0.23 0.00 0.00 0.00 7 1 -0.01 0.01 0.07 -0.08 -0.37 -0.01 0.02 -0.02 0.03 8 6 -0.13 -0.15 -0.14 -0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.12 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 10 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 11 6 -0.01 0.39 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 0.11 -0.01 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.01 -0.02 -0.01 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.00 0.01 0.02 -0.01 0.02 0.00 0.05 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 0.11 0.00 0.18 -0.06 -0.03 0.01 -0.23 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.6979 2711.7373 2735.7850 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4460 10.0185 86.9682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.05 0.35 0.01 -0.05 0.37 0.02 0.01 -0.06 0.00 3 1 0.18 0.16 0.52 0.17 0.16 0.50 -0.01 -0.01 -0.03 4 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 6 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 0.08 -0.11 0.11 -0.09 0.13 0.02 -0.02 0.02 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.18 -0.17 0.53 -0.16 0.15 -0.48 -0.01 0.01 -0.03 10 1 -0.06 -0.36 0.01 0.05 0.36 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 1 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.28 -0.34 13 1 0.00 0.01 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 0.02 0.07 0.10 -0.07 -0.27 -0.39 16 1 -0.03 0.04 -0.05 0.06 -0.07 0.08 -0.24 0.29 -0.35 37 38 39 A A A Frequencies -- 2752.0816 2758.4246 2762.5792 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.9459 90.7168 28.2491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 2 1 -0.02 0.16 0.01 0.03 -0.28 -0.03 -0.05 0.50 0.05 3 1 0.04 0.03 0.11 0.02 0.03 0.07 -0.10 -0.13 -0.31 4 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.01 0.00 -0.01 6 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 7 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.03 -0.02 0.03 8 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 9 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 0.11 -0.13 0.32 10 1 0.02 0.16 -0.01 0.04 0.29 -0.03 0.06 0.50 -0.05 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.11 -0.11 -0.16 13 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 15 1 0.01 0.02 0.04 0.07 0.21 0.35 -0.04 -0.13 -0.21 16 1 -0.01 0.01 -0.02 -0.18 0.19 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7538 2771.6574 2774.1279 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.0872 24.7934 140.7600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.02 0.01 2 1 0.01 -0.11 -0.02 -0.06 0.51 0.05 -0.03 0.27 0.03 3 1 0.07 0.07 0.21 -0.09 -0.11 -0.29 -0.06 -0.08 -0.19 4 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 0.29 0.42 0.04 0.03 0.05 -0.04 -0.03 -0.05 6 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.33 -0.29 0.42 0.03 -0.03 0.04 0.04 -0.03 0.05 8 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 9 1 0.07 -0.07 0.19 -0.09 0.12 -0.30 0.06 -0.07 0.18 10 1 0.01 0.09 -0.01 -0.06 -0.52 0.05 0.03 0.25 -0.03 11 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.10 -0.13 -0.13 -0.19 0.21 0.22 0.30 13 1 0.03 -0.10 0.16 0.04 -0.12 0.21 -0.07 0.22 -0.37 14 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.17 0.03 0.11 0.19 0.07 0.23 0.38 16 1 -0.07 0.08 -0.11 -0.12 0.12 -0.17 -0.21 0.23 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23457 466.78369 734.89968 X 0.99964 0.00232 0.02685 Y -0.00232 1.00000 -0.00017 Z -0.02685 0.00011 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39929 3.86633 2.45577 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.7 (Joules/Mol) 81.09362 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.74 288.43 391.82 510.92 585.48 (Kelvin) 672.51 852.39 952.64 1025.89 1146.46 1241.96 1291.91 1329.73 1333.74 1373.58 1400.68 1490.02 1507.63 1571.33 1572.37 1629.30 1692.67 1795.37 1867.65 1879.21 1905.17 1911.03 1998.07 2077.48 2310.50 2315.99 3891.40 3897.21 3901.58 3936.18 3959.63 3968.75 3974.73 3976.42 3987.79 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129034D-45 -45.889296 -105.664010 Total V=0 0.356999D+14 13.552667 31.206170 Vib (Bot) 0.328755D-58 -58.483128 -134.662379 Vib (Bot) 1 0.139959D+01 0.146001 0.336180 Vib (Bot) 2 0.994450D+00 -0.002417 -0.005565 Vib (Bot) 3 0.708827D+00 -0.149460 -0.344144 Vib (Bot) 4 0.517828D+00 -0.285814 -0.658112 Vib (Bot) 5 0.435769D+00 -0.360744 -0.830643 Vib (Bot) 6 0.361649D+00 -0.441713 -1.017082 Vib (Bot) 7 0.254000D+00 -0.595166 -1.370421 Vib (V=0) 0.909569D+01 0.958836 2.207801 Vib (V=0) 1 0.198622D+01 0.298028 0.686234 Vib (V=0) 2 0.161307D+01 0.207654 0.478141 Vib (V=0) 3 0.136743D+01 0.135905 0.312933 Vib (V=0) 4 0.121982D+01 0.086297 0.198706 Vib (V=0) 5 0.116325D+01 0.065671 0.151214 Vib (V=0) 6 0.111708D+01 0.048085 0.110720 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134287D+06 5.128034 11.807736 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094365 -0.000002199 -0.000005575 2 1 -0.000002367 -0.000002063 0.000004721 3 1 0.000000141 -0.000000509 0.000001467 4 6 -0.000024061 0.000028211 -0.000030760 5 1 -0.000002661 0.000000055 0.000001449 6 6 -0.000007392 -0.000013150 -0.000006150 7 1 -0.000002590 0.000000492 0.000000852 8 6 0.000017120 0.000011332 0.000005278 9 1 -0.000000281 -0.000000758 -0.000003842 10 1 0.000002253 -0.000003347 -0.000002132 11 6 -0.000005733 0.000031699 0.000005537 12 1 -0.000001830 -0.000002537 0.000000088 13 1 -0.000001236 -0.000001444 0.000002152 14 6 -0.000068752 -0.000046021 0.000029640 15 1 0.000000115 0.000000862 -0.000001688 16 1 0.000002908 -0.000000623 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094365 RMS 0.000020860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067508 RMS 0.000009664 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 --- -0.10210 0.00172 0.00749 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02700 0.02799 Eigenvalues --- 0.03030 0.03067 0.03219 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06092 0.06243 0.07165 0.08995 0.10733 Eigenvalues --- 0.11016 0.12593 0.13265 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56157 Eigenvalues --- 0.56698 0.64385 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: R11 R4 R14 R6 D39 1 0.59301 0.59233 -0.16031 0.15740 -0.15620 D43 D20 D4 R8 R3 1 0.15607 0.13975 -0.13959 -0.13660 -0.13636 Angle between quadratic step and forces= 65.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051734 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04449 0.00000 0.00000 0.00004 0.00004 2.04454 R2 2.05135 0.00000 0.00000 0.00006 0.00006 2.05142 R3 2.60727 0.00005 0.00000 0.00027 0.00027 2.60755 R4 3.99817 -0.00007 0.00000 -0.00264 -0.00264 3.99552 R5 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05917 R6 2.66653 0.00000 0.00000 -0.00012 -0.00012 2.66641 R7 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 R8 2.60755 0.00001 0.00000 0.00000 0.00000 2.60755 R9 2.05148 0.00000 0.00000 -0.00006 -0.00006 2.05142 R10 2.04460 0.00000 0.00000 -0.00006 -0.00006 2.04454 R11 3.99388 -0.00002 0.00000 0.00164 0.00164 3.99553 R12 2.04627 0.00000 0.00000 -0.00008 -0.00008 2.04620 R13 2.04727 0.00000 0.00000 -0.00007 -0.00007 2.04720 R14 2.61120 0.00003 0.00000 0.00015 0.00015 2.61134 R15 2.04713 0.00000 0.00000 0.00007 0.00007 2.04720 R16 2.04612 0.00000 0.00000 0.00007 0.00007 2.04620 A1 1.97869 0.00000 0.00000 -0.00007 -0.00007 1.97862 A2 2.11121 0.00000 0.00000 -0.00012 -0.00012 2.11109 A3 1.78141 0.00000 0.00000 -0.00004 -0.00004 1.78137 A4 2.12533 0.00000 0.00000 -0.00016 -0.00016 2.12517 A5 1.52492 0.00000 0.00000 0.00057 0.00057 1.52549 A6 1.74368 0.00000 0.00000 0.00037 0.00037 1.74405 A7 2.09684 0.00000 0.00000 -0.00001 -0.00001 2.09684 A8 2.10687 0.00000 0.00000 -0.00007 -0.00007 2.10680 A9 2.06545 0.00000 0.00000 0.00006 0.00006 2.06551 A10 2.06553 0.00000 0.00000 -0.00002 -0.00002 2.06551 A11 2.10676 0.00000 0.00000 0.00004 0.00004 2.10680 A12 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A13 2.12504 0.00000 0.00000 0.00013 0.00013 2.12517 A14 2.11096 0.00000 0.00000 0.00013 0.00013 2.11109 A15 1.74440 0.00000 0.00000 -0.00036 -0.00036 1.74405 A16 1.97852 0.00000 0.00000 0.00010 0.00010 1.97862 A17 1.52621 0.00000 0.00000 -0.00072 -0.00072 1.52548 A18 1.78122 0.00000 0.00000 0.00015 0.00015 1.78137 A19 1.56438 0.00000 0.00000 -0.00029 -0.00029 1.56409 A20 1.57284 0.00000 0.00000 -0.00066 -0.00066 1.57218 A21 1.91798 0.00000 0.00000 -0.00007 -0.00007 1.91791 A22 1.99310 0.00000 0.00000 0.00016 0.00016 1.99327 A23 2.10997 0.00000 0.00000 0.00011 0.00011 2.11007 A24 2.10556 0.00000 0.00000 0.00014 0.00014 2.10570 A25 1.91780 0.00001 0.00000 0.00012 0.00011 1.91791 A26 1.57161 0.00000 0.00000 0.00057 0.00057 1.57218 A27 1.56381 0.00000 0.00000 0.00028 0.00028 1.56409 A28 2.10587 0.00000 0.00000 -0.00017 -0.00017 2.10570 A29 2.11023 0.00000 0.00000 -0.00016 -0.00016 2.11007 A30 1.99333 0.00000 0.00000 -0.00006 -0.00006 1.99327 D1 -0.01159 0.00000 0.00000 -0.00064 -0.00064 -0.01223 D2 -2.97104 0.00000 0.00000 -0.00058 -0.00058 -2.97162 D3 -2.73978 0.00000 0.00000 0.00041 0.00041 -2.73937 D4 0.58396 0.00000 0.00000 0.00046 0.00046 0.58442 D5 1.91919 0.00000 0.00000 -0.00047 -0.00047 1.91872 D6 -1.04025 0.00000 0.00000 -0.00041 -0.00041 -1.04067 D7 3.08720 0.00000 0.00000 0.00066 0.00066 3.08786 D8 0.94297 0.00000 0.00000 0.00057 0.00057 0.94354 D9 -1.05036 0.00000 0.00000 0.00064 0.00064 -1.04973 D10 -1.21776 0.00000 0.00000 0.00071 0.00071 -1.21705 D11 2.92120 0.00000 0.00000 0.00062 0.00062 2.92182 D12 0.92786 0.00000 0.00000 0.00069 0.00069 0.92855 D13 0.90818 0.00000 0.00000 0.00067 0.00067 0.90884 D14 -1.23605 0.00000 0.00000 0.00058 0.00058 -1.23547 D15 3.05380 0.00000 0.00000 0.00064 0.00064 3.05444 D16 2.96281 0.00000 0.00000 -0.00022 -0.00022 2.96259 D17 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D18 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D19 -2.96230 0.00000 0.00000 -0.00030 -0.00030 -2.96259 D20 -0.58501 0.00000 0.00000 0.00059 0.00059 -0.58442 D21 2.97211 0.00000 0.00000 -0.00049 -0.00049 2.97162 D22 1.04114 -0.00001 0.00000 -0.00047 -0.00047 1.04067 D23 2.73892 0.00000 0.00000 0.00045 0.00045 2.73937 D24 0.01286 0.00000 0.00000 -0.00063 -0.00063 0.01223 D25 -1.91811 -0.00001 0.00000 -0.00061 -0.00061 -1.91872 D26 -3.05514 0.00000 0.00000 0.00069 0.00069 -3.05444 D27 1.23495 0.00000 0.00000 0.00053 0.00053 1.23547 D28 -0.90952 0.00000 0.00000 0.00067 0.00067 -0.90884 D29 -0.92923 0.00000 0.00000 0.00068 0.00068 -0.92855 D30 -2.92233 0.00000 0.00000 0.00051 0.00051 -2.92182 D31 1.21639 0.00000 0.00000 0.00066 0.00066 1.21705 D32 1.04909 0.00000 0.00000 0.00064 0.00064 1.04973 D33 -0.94401 0.00000 0.00000 0.00047 0.00047 -0.94354 D34 -3.08847 0.00000 0.00000 0.00062 0.00062 -3.08786 D35 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D36 1.78859 0.00000 0.00000 -0.00001 -0.00001 1.78857 D37 -1.77943 0.00000 0.00000 -0.00109 -0.00109 -1.78052 D38 1.78160 0.00000 0.00000 -0.00109 -0.00109 1.78052 D39 -2.71373 0.00000 0.00000 -0.00037 -0.00037 -2.71410 D40 0.00144 0.00000 0.00000 -0.00144 -0.00144 0.00000 D41 -1.78866 0.00000 0.00000 0.00009 0.00009 -1.78857 D42 -0.00080 0.00000 0.00000 0.00080 0.00080 0.00000 D43 2.71437 0.00000 0.00000 -0.00027 -0.00027 2.71410 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001527 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-1.418277D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1157 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3799 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.082 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1135 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3705 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9636 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0671 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7726 -DE/DX = 0.0 ! ! A5 A(3,1,14) 87.3713 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9053 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1403 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7145 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3414 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3462 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7082 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.14 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7558 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9492 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.9468 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3607 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.4453 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0567 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.6321 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.1171 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8922 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.1965 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.8922 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6396 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8816 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.0464 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.5998 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6575 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9071 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2094 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.6641 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -170.2279 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -156.9777 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 33.4585 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9617 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6021 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 176.8834 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 54.0283 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -60.1814 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -69.7726 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 167.3723 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 53.1627 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 52.0346 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -70.8204 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 174.9699 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7566 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0206 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0091 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.727 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.5188 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2891 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 59.6529 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9287 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.7366 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -109.8997 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -175.0465 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 70.7573 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -52.1114 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -53.2409 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -167.4371 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.6942 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 60.1084 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -54.0878 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -176.9565 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0418 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.4785 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -101.9538 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 102.0782 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.4851 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0826 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -102.4827 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.046 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 17:26:19 2017.