Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1456. 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 20-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 1\TS\jmol-ts. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25957 0.70655 -0.28508 C -0.3784 1.4104 0.50985 C 1.45692 0.68977 -0.25411 C 1.45592 -0.69197 -0.25394 C -0.38088 -1.40997 0.50968 C -1.26079 -0.70447 -0.28516 H -1.84507 1.22443 -1.04428 H -0.2637 2.48072 0.40117 H 1.29369 1.24201 -1.17172 H 1.29189 -1.24424 -1.17138 H -0.26804 -2.48047 0.40081 H -1.84722 -1.22123 -1.04442 H -0.06338 1.04001 1.48044 H 1.98485 1.24563 0.51059 H 1.98285 -1.24839 0.51103 H -0.06509 -1.04027 1.48027 Add virtual bond connecting atoms C3 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms C4 and C5 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.411 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1145 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3817 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.1148 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0833 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7109 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1399 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.3431 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.9221 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9627 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 121.7611 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.0543 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 87.4137 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 113.3646 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.8844 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 90.0873 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 89.6034 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 120.6471 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 120.9051 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 114.2028 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.8877 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.6503 calculate D2E/DX2 analytically ! ! A18 A(3,4,15) 120.9043 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 90.0687 calculate D2E/DX2 analytically ! ! A20 A(5,4,15) 89.6051 calculate D2E/DX2 analytically ! ! A21 A(10,4,15) 114.2058 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 99.9203 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 102.0638 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 87.3951 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.9618 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 121.765 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 113.3658 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.7127 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 118.3424 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.1393 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 59.6389 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2604 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -33.4806 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -109.9095 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.7119 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 156.971 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0015 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -169.7339 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 169.7338 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0016 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -52.0927 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 70.7693 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -175.0279 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -176.9423 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -54.0802 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 60.1226 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 69.7113 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -167.4267 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) -53.2239 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.0185 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 102.484 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) -101.9866 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -102.4666 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.0011 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,15) 155.5283 calculate D2E/DX2 analytically ! ! D26 D(14,3,4,5) 102.0197 calculate D2E/DX2 analytically ! ! D27 D(14,3,4,10) -155.5148 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,15) 0.0146 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 52.0589 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 176.9103 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,16) -69.7456 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -70.7993 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) 54.052 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,16) 167.3961 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,6) 174.9947 calculate D2E/DX2 analytically ! ! D36 D(15,4,5,11) -60.154 calculate D2E/DX2 analytically ! ! D37 D(15,4,5,16) 53.1902 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -59.6254 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 109.9261 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -170.257 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) -0.7055 calculate D2E/DX2 analytically ! ! D42 D(16,5,6,1) 33.4715 calculate D2E/DX2 analytically ! ! D43 D(16,5,6,12) -156.977 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259568 0.706551 -0.285079 2 6 0 -0.378395 1.410397 0.509849 3 6 0 1.456919 0.689771 -0.254107 4 6 0 1.455922 -0.691974 -0.253939 5 6 0 -0.380884 -1.409974 0.509684 6 6 0 -1.260793 -0.704469 -0.285164 7 1 0 -1.845066 1.224428 -1.044279 8 1 0 -0.263700 2.480716 0.401174 9 1 0 1.293694 1.242007 -1.171719 10 1 0 1.291889 -1.244244 -1.171375 11 1 0 -0.268042 -2.480465 0.400812 12 1 0 -1.847215 -1.221227 -1.044417 13 1 0 -0.063378 1.040005 1.480440 14 1 0 1.984848 1.245627 0.510594 15 1 0 1.982854 -1.248388 0.511032 16 1 0 -0.065090 -1.040268 1.480272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379774 0.000000 3 C 2.716715 2.114547 0.000000 4 C 3.054624 2.892759 1.381745 0.000000 5 C 2.425575 2.820372 2.893065 2.114829 0.000000 6 C 1.411021 2.425558 3.054640 2.716923 1.379768 7 H 1.089674 2.144999 3.437053 3.897917 3.390974 8 H 2.147174 1.081919 2.568542 3.667729 3.893967 9 H 2.755357 2.377374 1.083337 2.146840 3.558698 10 H 3.331825 3.558579 2.146865 1.083327 2.377308 11 H 3.407439 3.893954 3.668079 2.568940 1.081914 12 H 2.153660 3.390961 3.897923 3.437394 2.144990 13 H 2.158499 1.085575 2.332942 2.883764 2.654350 14 H 3.383775 2.368980 1.082798 2.149086 3.556530 15 H 3.868964 3.555930 2.149071 1.082790 2.369255 16 H 2.755834 2.654362 2.884028 2.332868 1.085564 6 7 8 9 10 6 C 0.000000 7 H 2.153665 0.000000 8 H 3.407442 2.483609 0.000000 9 H 3.331689 3.141395 2.536507 0.000000 10 H 2.755524 3.993868 4.332216 2.486252 0.000000 11 H 2.147156 4.278028 4.961183 4.332282 2.536415 12 H 1.089676 2.445656 4.278041 3.993625 3.141755 13 H 2.755785 3.095582 1.811241 2.986034 3.753221 14 H 3.869146 4.133560 2.567759 1.818759 3.083613 15 H 3.383936 4.815266 4.354916 3.083611 1.818775 16 H 2.158525 3.830212 3.687984 3.753416 2.985671 11 12 13 14 15 11 H 0.000000 12 H 2.483577 0.000000 13 H 3.687980 3.830163 0.000000 14 H 4.355609 4.815406 2.275546 0.000000 15 H 2.568403 4.133955 3.219248 2.494016 0.000000 16 H 1.811240 3.095605 2.080274 3.219913 2.275261 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 -1.259568 0.706551 -0.285079 2 6 0 -0.378394 1.410397 0.509849 3 6 0 1.456919 0.689770 -0.254107 4 6 0 1.455922 -0.691975 -0.253939 5 6 0 -0.380885 -1.409974 0.509684 6 6 0 -1.260793 -0.704469 -0.285164 7 1 0 -1.845065 1.224429 -1.044279 8 1 0 -0.263699 2.480716 0.401174 9 1 0 1.293695 1.242006 -1.171719 10 1 0 1.291888 -1.244245 -1.171375 11 1 0 -0.268043 -2.480465 0.400812 12 1 0 -1.847216 -1.221226 -1.044417 13 1 0 -0.063378 1.040005 1.480440 14 1 0 1.984849 1.245626 0.510594 15 1 0 1.982853 -1.248389 0.511032 16 1 0 -0.065090 -1.040268 1.480272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993164 3.8663674 2.4558567 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.380237977762 1.335188813873 -0.538721154075 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.715061746335 2.665264260297 0.963475061288 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.753178481818 1.303476948730 -0.480192556287 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.751293274989 -1.307642685924 -0.479875082297 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.719767621764 -2.664464520764 0.963163256476 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.382554066511 -1.331252553131 -0.538881780796 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.486668418142 2.313835001639 -1.973401234162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.498318716815 4.687873949673 0.758109073796 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.444728393343 2.347051885284 -2.214227932537 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.441315368640 -2.351281600826 -2.213577866747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.506528036329 -4.687399432389 0.757424992936 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.490731474851 -2.307783162094 -1.973662016368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.119766197368 1.965324556331 2.797626238331 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.750820172004 2.353892118714 0.964882907257 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.747049982600 -2.359113200935 0.965710607303 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 -0.123003139690 -1.965821693880 2.797308764341 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 144.0489303753 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) = 0.112860196830 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -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 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= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.05769 -0.95268 -0.92621 -0.80598 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18496 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 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 -- -1.05769 -0.95268 -0.92621 -0.80598 -0.75184 1 1 C 1S 0.42081 -0.30393 0.28789 -0.26960 0.18319 2 1PX 0.08913 0.01595 0.08328 0.15004 -0.01591 3 1PY -0.06862 0.06951 0.20457 0.20380 0.12115 4 1PZ 0.05900 -0.01158 0.06471 0.17742 0.00874 5 2 C 1S 0.34938 -0.08912 0.47059 0.36869 0.04137 6 1PX -0.04155 0.11787 -0.05604 0.05853 -0.16481 7 1PY -0.09843 0.03972 0.01119 0.08487 -0.02296 8 1PZ -0.05787 0.03545 -0.05758 0.12105 -0.05065 9 3 C 1S 0.27703 0.50623 0.11920 -0.12801 -0.40899 10 1PX -0.04599 0.04473 -0.03279 -0.05732 -0.03717 11 1PY -0.06280 -0.14403 0.08526 0.08321 -0.27841 12 1PZ 0.01257 -0.00508 0.01094 0.06221 0.00323 13 4 C 1S 0.27700 0.50616 -0.11955 -0.12804 0.40900 14 1PX -0.04589 0.04495 0.03286 -0.05744 0.03673 15 1PY 0.06289 0.14401 0.08510 -0.08309 -0.27847 16 1PZ 0.01255 -0.00511 -0.01092 0.06221 -0.00315 17 5 C 1S 0.34932 -0.08942 -0.47057 0.36870 -0.04136 18 1PX -0.04138 0.11780 0.05599 0.05838 0.16475 19 1PY 0.09851 -0.03992 0.01108 -0.08498 -0.02319 20 1PZ -0.05785 0.03549 0.05757 0.12102 0.05071 21 6 C 1S 0.42079 -0.30410 -0.28776 -0.26958 -0.18320 22 1PX 0.08923 0.01577 -0.08294 0.14969 0.01613 23 1PY 0.06847 -0.06941 0.20475 -0.20409 0.12115 24 1PZ 0.05900 -0.01163 -0.06469 0.17740 -0.00868 25 7 H 1S 0.13873 -0.12358 0.13522 -0.18304 0.11909 26 8 H 1S 0.12146 -0.01619 0.22681 0.21652 -0.00737 27 9 H 1S 0.11892 0.19666 0.08201 -0.05944 -0.27195 28 10 H 1S 0.11890 0.19661 -0.08216 -0.05943 0.27195 29 11 H 1S 0.12142 -0.01634 -0.22681 0.21652 0.00733 30 12 H 1S 0.13872 -0.12366 -0.13516 -0.18303 -0.11912 31 13 H 1S 0.16154 -0.00769 0.17522 0.23630 -0.03390 32 14 H 1S 0.11320 0.21071 0.07928 -0.01903 -0.28971 33 15 H 1S 0.11319 0.21066 -0.07941 -0.01904 0.28971 34 16 H 1S 0.16151 -0.00779 -0.17524 0.23630 0.03397 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.28060 0.00136 0.02510 -0.01992 -0.01971 2 1PX 0.07027 -0.12991 -0.20769 -0.18671 -0.14011 3 1PY -0.16676 0.29734 -0.03784 -0.28595 0.05545 4 1PZ 0.11743 -0.23165 -0.13239 -0.16012 -0.07071 5 2 C 1S 0.23979 0.06016 -0.00928 -0.00422 0.02882 6 1PX 0.14998 -0.01514 0.08323 0.24089 0.00969 7 1PY 0.11899 0.34627 0.09863 0.04796 0.04860 8 1PZ 0.25309 -0.15529 0.15880 0.30686 0.14799 9 3 C 1S -0.14378 0.01027 -0.00303 -0.02074 0.02210 10 1PX -0.03188 0.00564 0.20023 -0.10967 -0.11609 11 1PY -0.09364 0.09569 0.04460 0.19082 -0.56130 12 1PZ 0.04983 -0.13624 0.42616 -0.22208 -0.02980 13 4 C 1S 0.14377 0.01039 -0.00306 -0.02075 0.02205 14 1PX 0.03177 0.00553 0.20013 -0.10997 -0.11525 15 1PY -0.09366 -0.09580 -0.04476 -0.19071 0.56148 16 1PZ -0.04962 -0.13627 0.42620 -0.22206 -0.03001 17 5 C 1S -0.23982 0.06008 -0.00920 -0.00423 0.02875 18 1PX -0.14978 -0.01576 0.08304 0.24083 0.00974 19 1PY 0.11937 -0.34617 -0.09879 -0.04835 -0.04948 20 1PZ -0.25300 -0.15542 0.15887 0.30685 0.14773 21 6 C 1S 0.28060 0.00142 0.02503 -0.01989 -0.01983 22 1PX -0.07058 -0.13044 -0.20758 -0.18621 -0.14042 23 1PY -0.16654 -0.29711 0.03826 0.28628 -0.05519 24 1PZ -0.11740 -0.23173 -0.13232 -0.16009 -0.07103 25 7 H 1S -0.25963 0.24390 0.13833 0.04717 0.10216 26 8 H 1S 0.18740 0.26317 0.05770 0.03530 0.03359 27 9 H 1S -0.12479 0.11907 -0.24206 0.19874 -0.17008 28 10 H 1S 0.12467 0.11918 -0.24209 0.19875 -0.17007 29 11 H 1S -0.18747 0.26311 0.05772 0.03524 0.03420 30 12 H 1S 0.25959 0.24396 0.13825 0.04720 0.10233 31 13 H 1S 0.24395 -0.14801 0.10459 0.23685 0.10547 32 14 H 1S -0.07760 -0.02118 0.28217 -0.07456 -0.25518 33 15 H 1S 0.07767 -0.02114 0.28216 -0.07460 -0.25522 34 16 H 1S -0.24390 -0.14808 0.10468 0.23687 0.10511 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44023 -0.42925 1 1 C 1S -0.06367 -0.02331 -0.06553 0.04694 -0.02030 2 1PX -0.14286 0.28520 0.25032 -0.04258 0.14718 3 1PY 0.00427 -0.18506 -0.02505 -0.38706 0.00539 4 1PZ -0.20142 -0.27565 0.20740 0.19847 0.13757 5 2 C 1S -0.05073 0.00716 0.05266 0.00575 0.01051 6 1PX 0.08794 0.31274 -0.11460 -0.07395 -0.10589 7 1PY 0.48463 0.04600 0.01137 0.33005 0.05688 8 1PZ -0.11747 -0.22702 -0.29407 -0.03756 -0.23681 9 3 C 1S -0.02235 -0.01006 0.00112 0.00357 0.00033 10 1PX -0.00041 -0.30368 -0.11846 0.16825 0.15847 11 1PY -0.00403 -0.03391 0.00199 -0.10879 0.00089 12 1PZ -0.04548 0.18887 -0.27036 -0.04914 0.37576 13 4 C 1S 0.02239 -0.01006 -0.00106 0.00360 -0.00033 14 1PX 0.00014 -0.30295 0.11988 0.16836 -0.15848 15 1PY -0.00304 0.03440 0.00168 0.10853 0.00105 16 1PZ 0.04542 0.19017 0.26941 -0.04927 -0.37575 17 5 C 1S 0.05078 0.00687 -0.05270 0.00573 -0.01051 18 1PX -0.08710 0.31318 0.11298 -0.07436 0.10601 19 1PY 0.48473 -0.04649 0.01150 -0.32982 0.05693 20 1PZ 0.11774 -0.22539 0.29529 -0.03730 0.23685 21 6 C 1S 0.06364 -0.02295 0.06562 0.04698 0.02028 22 1PX 0.14266 0.28416 -0.25189 -0.04211 -0.14718 23 1PY 0.00384 0.18445 -0.02578 0.38711 0.00536 24 1PZ 0.20132 -0.27670 -0.20604 0.19831 -0.13765 25 7 H 1S 0.12705 -0.05514 -0.27239 -0.22262 -0.16186 26 8 H 1S 0.34735 0.08500 0.05352 0.26977 0.06245 27 9 H 1S 0.02431 -0.09120 0.20007 -0.03139 -0.27943 28 10 H 1S -0.02461 -0.09217 -0.19959 -0.03130 0.27940 29 11 H 1S -0.34732 0.08474 -0.05409 0.26966 -0.06267 30 12 H 1S -0.12688 -0.05369 0.27280 -0.22238 0.16202 31 13 H 1S -0.18662 -0.09177 -0.20015 -0.15866 -0.18450 32 14 H 1S -0.03520 -0.02557 -0.20542 -0.00881 0.28234 33 15 H 1S 0.03474 -0.02448 0.20554 -0.00890 -0.28236 34 16 H 1S 0.18677 -0.09066 0.20072 -0.15842 0.18460 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01732 0.03067 0.09826 1 1 C 1S -0.00052 -0.00638 0.00428 -0.01679 -0.05371 2 1PX -0.20378 0.34353 -0.22919 0.34345 0.30374 3 1PY 0.03529 -0.02245 0.04756 -0.00954 -0.00319 4 1PZ 0.25165 -0.29862 0.20924 -0.29223 -0.29850 5 2 C 1S -0.05719 0.04493 0.08129 0.01831 -0.04926 6 1PX -0.46754 0.03888 0.47971 -0.02969 -0.34797 7 1PY 0.16016 -0.03952 -0.14510 -0.00657 0.09853 8 1PZ 0.26467 0.04038 -0.28361 0.02116 0.17991 9 3 C 1S 0.02496 -0.07533 -0.04528 -0.07017 0.05849 10 1PX 0.22183 0.47544 0.21352 0.48732 -0.34847 11 1PY 0.02171 -0.10054 -0.04224 -0.07072 0.05660 12 1PZ -0.11039 -0.18488 -0.09065 -0.19707 0.14649 13 4 C 1S -0.02616 -0.07489 -0.04544 0.07003 -0.05844 14 1PX -0.21418 0.47917 0.21477 -0.48701 0.34849 15 1PY 0.02370 0.09942 0.04205 -0.06984 0.05602 16 1PZ 0.10745 -0.18661 -0.09108 0.19686 -0.14641 17 5 C 1S 0.05788 0.04398 0.08130 -0.01813 0.04922 18 1PX 0.46847 0.03146 0.47996 0.03073 0.34801 19 1PY 0.16002 0.03691 0.14433 -0.00631 0.09791 20 1PZ -0.26404 0.04465 -0.28360 -0.02181 -0.17984 21 6 C 1S 0.00042 -0.00638 0.00425 0.01680 0.05370 22 1PX 0.20941 0.34019 -0.22862 -0.34394 -0.30374 23 1PY 0.03529 0.02132 -0.04717 -0.00907 -0.00267 24 1PZ -0.25647 -0.29451 0.20869 0.29267 0.29847 25 7 H 1S -0.05368 0.00706 0.03353 0.01104 0.00103 26 8 H 1S 0.04126 -0.00900 -0.00709 0.00187 -0.02130 27 9 H 1S 0.07545 -0.02409 -0.04276 0.03122 -0.00194 28 10 H 1S -0.07586 -0.02291 -0.04271 -0.03132 0.00196 29 11 H 1S -0.04139 -0.00838 -0.00708 -0.00185 0.02128 30 12 H 1S 0.05379 0.00621 0.03355 -0.01096 -0.00104 31 13 H 1S -0.00583 0.09707 -0.01210 0.07273 0.01733 32 14 H 1S 0.05215 -0.01051 -0.04863 0.04302 0.00081 33 15 H 1S -0.05227 -0.00965 -0.04849 -0.04308 -0.00081 34 16 H 1S 0.00740 0.09697 -0.01193 -0.07275 -0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19365 0.20970 0.21010 0.21629 1 1 C 1S -0.14326 0.07217 0.00629 0.02410 -0.24186 2 1PX 0.05774 0.29669 0.00659 0.00118 -0.07240 3 1PY 0.56915 0.06193 -0.03696 0.01740 -0.15057 4 1PZ 0.04744 0.29524 -0.00632 0.00462 -0.06972 5 2 C 1S -0.03963 -0.14402 0.02913 -0.01882 0.14539 6 1PX 0.13032 0.22027 -0.00104 0.00926 -0.10967 7 1PY 0.22589 0.08897 0.00211 0.03998 -0.40388 8 1PZ 0.02714 0.31198 0.00540 -0.01831 0.08002 9 3 C 1S -0.01088 0.00309 -0.20523 -0.02416 0.01616 10 1PX 0.00024 -0.01144 0.06795 -0.17249 -0.00050 11 1PY 0.02360 0.00182 0.62736 -0.02362 0.01626 12 1PZ -0.00048 -0.00453 -0.02766 -0.39925 -0.04775 13 4 C 1S 0.01088 0.00308 0.20507 -0.02568 0.01626 14 1PX -0.00020 -0.01141 -0.06834 -0.17180 -0.00049 15 1PY 0.02359 -0.00189 0.62761 0.01899 -0.01616 16 1PZ 0.00049 -0.00453 0.02444 -0.39938 -0.04771 17 5 C 1S 0.03960 -0.14400 -0.02933 -0.01857 0.14555 18 1PX -0.12986 0.22011 0.00115 0.00916 -0.10910 19 1PY 0.22606 -0.08947 0.00173 -0.04001 0.40406 20 1PZ -0.02704 0.31189 -0.00554 -0.01831 0.07984 21 6 C 1S 0.14329 0.07210 -0.00608 0.02412 -0.24207 22 1PX -0.05667 0.29654 -0.00659 0.00118 -0.07227 23 1PY 0.56924 -0.06259 -0.03709 -0.01709 0.15081 24 1PZ -0.04731 0.29522 0.00640 0.00456 -0.06979 25 7 H 1S -0.11082 0.31076 0.01446 -0.02084 0.16599 26 8 H 1S -0.24693 0.04564 -0.02672 -0.02813 0.29820 27 9 H 1S -0.00328 -0.00744 -0.16810 -0.36513 -0.06337 28 10 H 1S 0.00329 -0.00748 0.16528 -0.36635 -0.06337 29 11 H 1S 0.24691 0.04554 0.02646 -0.02834 0.29808 30 12 H 1S 0.11087 0.31074 -0.01458 -0.02072 0.16607 31 13 H 1S 0.07519 -0.20594 -0.01935 0.03873 -0.28622 32 14 H 1S -0.00909 0.00540 -0.16391 0.41309 0.02801 33 15 H 1S 0.00906 0.00536 0.16702 0.41171 0.02797 34 16 H 1S -0.07522 -0.20586 0.01969 0.03858 -0.28607 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23826 1 1 C 1S 0.35207 0.34047 -0.00602 0.07378 -0.15136 2 1PX 0.24873 -0.13143 -0.05833 -0.04247 -0.07846 3 1PY 0.03101 -0.05518 -0.03315 0.00474 0.28481 4 1PZ 0.17401 -0.15557 -0.08057 -0.07036 -0.10177 5 2 C 1S -0.21332 -0.16717 0.39965 0.00824 -0.18646 6 1PX 0.23198 -0.01911 0.04603 -0.01077 -0.05113 7 1PY 0.03836 0.11571 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0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 13 H 1S 0.85080 32 14 H 1S 0.00000 0.86254 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.10055 2 1PX 1.00953 3 1PY 0.99315 4 1PZ 1.05071 5 2 C 1S 1.12397 6 1PX 0.98515 7 1PY 1.08814 8 1PZ 1.07114 9 3 C 1S 1.11900 10 1PX 1.02287 11 1PY 1.02274 12 1PZ 1.11571 13 4 C 1S 1.11900 14 1PX 1.02284 15 1PY 1.02277 16 1PZ 1.11573 17 5 C 1S 1.12397 18 1PX 0.98520 19 1PY 1.08812 20 1PZ 1.07118 21 6 C 1S 1.10055 22 1PX 1.00960 23 1PY 0.99304 24 1PZ 1.05069 25 7 H 1S 0.86249 26 8 H 1S 0.86534 27 9 H 1S 0.85615 28 10 H 1S 0.85614 29 11 H 1S 0.86534 30 12 H 1S 0.86250 31 13 H 1S 0.85080 32 14 H 1S 0.86254 33 15 H 1S 0.86255 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153941 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268398 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280315 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280340 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268466 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153884 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865344 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856149 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856142 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862496 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850803 0.000000 0.000000 0.000000 14 H 0.000000 0.862544 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.850797 Mulliken charges: 1 1 C -0.153941 2 C -0.268398 3 C -0.280315 4 C -0.280340 5 C -0.268466 6 C -0.153884 7 H 0.137509 8 H 0.134656 9 H 0.143851 10 H 0.143858 11 H 0.134661 12 H 0.137504 13 H 0.149197 14 H 0.137456 15 H 0.137449 16 H 0.149203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016433 2 C 0.015455 3 C 0.000992 4 C 0.000968 5 C 0.015399 6 C -0.016381 APT charges: 1 1 C -0.153941 2 C -0.268398 3 C -0.280315 4 C -0.280340 5 C -0.268466 6 C -0.153884 7 H 0.137509 8 H 0.134656 9 H 0.143851 10 H 0.143858 11 H 0.134661 12 H 0.137504 13 H 0.149197 14 H 0.137456 15 H 0.137449 16 H 0.149203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016433 2 C 0.015455 3 C 0.000992 4 C 0.000968 5 C 0.015399 6 C -0.016381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= -0.0002 Z= 0.1477 Tot= 0.5520 N-N= 1.440489303753D+02 E-N=-2.461476100147D+02 KE=-2.102716440996D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057688 -1.075230 2 O -0.952676 -0.971439 3 O -0.926213 -0.941256 4 O -0.805978 -0.818336 5 O -0.751843 -0.777567 6 O -0.656492 -0.680199 7 O -0.619272 -0.613097 8 O -0.588259 -0.586488 9 O -0.530476 -0.499587 10 O -0.512348 -0.489808 11 O -0.501739 -0.505144 12 O -0.462300 -0.453828 13 O -0.461039 -0.480585 14 O -0.440231 -0.447723 15 O -0.429246 -0.457701 16 O -0.327548 -0.360861 17 O -0.325336 -0.354732 18 V 0.017320 -0.260069 19 V 0.030671 -0.254557 20 V 0.098264 -0.218324 21 V 0.184957 -0.168029 22 V 0.193650 -0.188143 23 V 0.209699 -0.151706 24 V 0.210096 -0.237065 25 V 0.216292 -0.211598 26 V 0.218228 -0.178885 27 V 0.224921 -0.243734 28 V 0.229010 -0.244545 29 V 0.234955 -0.245860 30 V 0.238256 -0.188985 31 V 0.239726 -0.207082 32 V 0.244454 -0.201746 33 V 0.244615 -0.228610 34 V 0.249275 -0.209642 Total kinetic energy from orbitals=-2.102716440996D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 0.005 60.147 7.640 -0.008 24.974 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005409 0.000061702 -0.000019143 2 6 0.000022033 0.000010209 0.000009576 3 6 -0.000013452 0.000027564 0.000010393 4 6 -0.000015346 -0.000030496 0.000008450 5 6 0.000017823 -0.000000769 0.000005190 6 6 -0.000001294 -0.000067077 -0.000013526 7 1 -0.000007326 0.000002764 0.000005516 8 1 -0.000007456 0.000002384 -0.000001769 9 1 0.000001352 0.000001575 -0.000000245 10 1 0.000003899 -0.000000809 -0.000001717 11 1 -0.000002148 -0.000001085 -0.000002012 12 1 -0.000006495 -0.000002863 0.000004972 13 1 0.000000780 0.000003249 -0.000003082 14 1 0.000009043 -0.000004587 -0.000000451 15 1 0.000008091 0.000001242 -0.000001826 16 1 -0.000004096 -0.000003002 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067077 RMS 0.000016255 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072878 RMS 0.000009344 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10199 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02799 Eigenvalues --- 0.03031 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06092 0.06242 0.07165 0.08995 0.10734 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 0.40499 0.56160 Eigenvalues --- 0.56704 0.64396 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R2 D27 1 0.59270 0.59262 -0.16023 0.15731 -0.15623 D25 D42 D3 R1 R13 1 0.15616 -0.13971 0.13971 -0.13642 -0.13640 RFO step: Lambda0=6.545337189D-10 Lambda=-3.49386512D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019535 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 0.00002 0.00000 -0.00001 -0.00001 2.60738 R2 2.66644 0.00007 0.00000 0.00016 0.00016 2.66661 R3 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R4 3.99591 0.00000 0.00000 0.00035 0.00035 3.99626 R5 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R6 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R7 2.61112 0.00003 0.00000 0.00002 0.00002 2.61114 R8 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R9 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R10 3.99645 -0.00001 0.00000 -0.00019 -0.00019 3.99626 R11 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R14 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R15 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R16 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 A1 2.10680 0.00000 0.00000 0.00004 0.00004 2.10684 A2 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A3 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06545 A4 1.74397 0.00000 0.00000 0.00004 0.00004 1.74401 A5 2.11120 0.00000 0.00000 -0.00007 -0.00007 2.11113 A6 2.12513 0.00000 0.00000 0.00007 0.00007 2.12521 A7 1.78118 0.00001 0.00000 0.00016 0.00016 1.78134 A8 1.52566 -0.00001 0.00000 -0.00029 -0.00029 1.52537 A9 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A10 1.91785 0.00001 0.00000 0.00005 0.00005 1.91790 A11 1.57232 0.00000 0.00000 -0.00023 -0.00023 1.57209 A12 1.56388 0.00000 0.00000 0.00013 0.00013 1.56401 A13 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A14 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A15 1.99321 0.00000 0.00000 0.00003 0.00003 1.99325 A16 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A17 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A18 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A19 1.57200 0.00000 0.00000 0.00009 0.00009 1.57209 A20 1.56390 0.00000 0.00000 0.00010 0.00010 1.56401 A21 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A22 1.74394 0.00000 0.00000 0.00007 0.00007 1.74401 A23 1.78135 0.00000 0.00000 -0.00001 -0.00001 1.78134 A24 1.52533 0.00000 0.00000 0.00004 0.00004 1.52537 A25 2.11118 0.00000 0.00000 -0.00006 -0.00006 2.11113 A26 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A27 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A28 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A29 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A30 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 D1 1.04089 -0.00001 0.00000 -0.00021 -0.00021 1.04069 D2 2.97160 0.00000 0.00000 -0.00001 -0.00001 2.97159 D3 -0.58435 0.00000 0.00000 0.00010 0.00010 -0.58425 D4 -1.91828 -0.00001 0.00000 -0.00043 -0.00043 -1.91871 D5 0.01243 0.00000 0.00000 -0.00024 -0.00024 0.01219 D6 2.73966 0.00000 0.00000 -0.00013 -0.00013 2.73953 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -2.96242 0.00000 0.00000 -0.00020 -0.00020 -2.96261 D9 2.96241 0.00000 0.00000 0.00020 0.00020 2.96261 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -0.90919 0.00000 0.00000 0.00037 0.00037 -0.90882 D12 1.23516 0.00000 0.00000 0.00033 0.00033 1.23549 D13 -3.05481 0.00000 0.00000 0.00037 0.00037 -3.05445 D14 -3.08823 0.00000 0.00000 0.00037 0.00037 -3.08785 D15 -0.94388 0.00000 0.00000 0.00034 0.00034 -0.94354 D16 1.04934 0.00000 0.00000 0.00037 0.00037 1.04971 D17 1.21669 0.00000 0.00000 0.00039 0.00039 1.21709 D18 -2.92215 0.00000 0.00000 0.00036 0.00036 -2.92179 D19 -0.92893 0.00000 0.00000 0.00039 0.00039 -0.92854 D20 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D21 1.78868 0.00000 0.00000 -0.00022 -0.00022 1.78847 D22 -1.78000 -0.00001 0.00000 -0.00043 -0.00043 -1.78043 D23 -1.78838 0.00000 0.00000 -0.00009 -0.00009 -1.78847 D24 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D25 2.71448 -0.00001 0.00000 -0.00019 -0.00019 2.71429 D26 1.78058 0.00001 0.00000 -0.00015 -0.00015 1.78043 D27 -2.71425 0.00001 0.00000 -0.00004 -0.00004 -2.71429 D28 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D29 0.90860 0.00000 0.00000 0.00022 0.00022 0.90882 D30 3.08767 0.00000 0.00000 0.00019 0.00019 3.08785 D31 -1.21729 0.00000 0.00000 0.00020 0.00020 -1.21709 D32 -1.23568 0.00000 0.00000 0.00019 0.00019 -1.23549 D33 0.94338 0.00000 0.00000 0.00015 0.00015 0.94354 D34 2.92161 0.00000 0.00000 0.00017 0.00017 2.92179 D35 3.05423 0.00000 0.00000 0.00021 0.00021 3.05445 D36 -1.04989 0.00000 0.00000 0.00018 0.00018 -1.04971 D37 0.92834 0.00000 0.00000 0.00019 0.00019 0.92854 D38 -1.04066 0.00000 0.00000 -0.00003 -0.00003 -1.04069 D39 1.91857 0.00001 0.00000 0.00014 0.00014 1.91871 D40 -2.97155 0.00000 0.00000 -0.00005 -0.00005 -2.97159 D41 -0.01231 0.00000 0.00000 0.00012 0.00012 -0.01219 D42 0.58419 0.00000 0.00000 0.00006 0.00006 0.58425 D43 -2.73977 0.00001 0.00000 0.00023 0.00023 -2.73953 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.714206D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.411 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1145 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3817 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0828 -DE/DX = 0.0 ! ! R10 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0828 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R15 R(5,16) 1.0856 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7109 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1399 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3431 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9221 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9627 -DE/DX = 0.0 ! ! A6 A(1,2,13) 121.7611 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.0543 -DE/DX = 0.0 ! ! A8 A(3,2,13) 87.4137 -DE/DX = 0.0 ! ! A9 A(8,2,13) 113.3646 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8844 -DE/DX = 0.0 ! ! A11 A(2,3,9) 90.0873 -DE/DX = 0.0 ! ! A12 A(2,3,14) 89.6034 -DE/DX = 0.0 ! ! A13 A(4,3,9) 120.6471 -DE/DX = 0.0 ! ! A14 A(4,3,14) 120.9051 -DE/DX = 0.0 ! ! A15 A(9,3,14) 114.2028 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.8877 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.6503 -DE/DX = 0.0 ! ! A18 A(3,4,15) 120.9043 -DE/DX = 0.0 ! ! A19 A(5,4,10) 90.0687 -DE/DX = 0.0 ! ! A20 A(5,4,15) 89.6051 -DE/DX = 0.0 ! ! A21 A(10,4,15) 114.2058 -DE/DX = 0.0 ! ! A22 A(4,5,6) 99.9203 -DE/DX = 0.0 ! ! A23 A(4,5,11) 102.0638 -DE/DX = 0.0 ! ! A24 A(4,5,16) 87.3951 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.9618 -DE/DX = 0.0 ! ! A26 A(6,5,16) 121.765 -DE/DX = 0.0 ! ! A27 A(11,5,16) 113.3658 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7127 -DE/DX = 0.0 ! ! A29 A(1,6,12) 118.3424 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1393 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6389 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2604 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -33.4806 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -109.9095 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.7119 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 156.971 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0015 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.7339 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.7338 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0016 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.0927 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 70.7693 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -175.0279 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -176.9423 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -54.0802 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 60.1226 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 69.7113 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -167.4267 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -53.2239 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.0185 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 102.484 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) -101.9866 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -102.4666 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0011 -DE/DX = 0.0 ! ! D25 D(9,3,4,15) 155.5283 -DE/DX = 0.0 ! ! D26 D(14,3,4,5) 102.0197 -DE/DX = 0.0 ! ! D27 D(14,3,4,10) -155.5148 -DE/DX = 0.0 ! ! D28 D(14,3,4,15) 0.0146 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 52.0589 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 176.9103 -DE/DX = 0.0 ! ! D31 D(3,4,5,16) -69.7456 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -70.7993 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) 54.052 -DE/DX = 0.0 ! ! D34 D(10,4,5,16) 167.3961 -DE/DX = 0.0 ! ! D35 D(15,4,5,6) 174.9947 -DE/DX = 0.0 ! ! D36 D(15,4,5,11) -60.154 -DE/DX = 0.0 ! ! D37 D(15,4,5,16) 53.1902 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -59.6254 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 109.9261 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -170.257 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) -0.7055 -DE/DX = 0.0 ! ! D42 D(16,5,6,1) 33.4715 -DE/DX = 0.0 ! ! D43 D(16,5,6,12) -156.977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259568 0.706551 -0.285079 2 6 0 -0.378395 1.410397 0.509849 3 6 0 1.456919 0.689771 -0.254107 4 6 0 1.455922 -0.691974 -0.253939 5 6 0 -0.380884 -1.409974 0.509684 6 6 0 -1.260793 -0.704469 -0.285164 7 1 0 -1.845066 1.224428 -1.044279 8 1 0 -0.263700 2.480716 0.401174 9 1 0 1.293694 1.242007 -1.171719 10 1 0 1.291889 -1.244244 -1.171375 11 1 0 -0.268042 -2.480465 0.400812 12 1 0 -1.847215 -1.221227 -1.044417 13 1 0 -0.063378 1.040005 1.480440 14 1 0 1.984848 1.245627 0.510594 15 1 0 1.982854 -1.248388 0.511032 16 1 0 -0.065090 -1.040268 1.480272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379774 0.000000 3 C 2.716715 2.114547 0.000000 4 C 3.054624 2.892759 1.381745 0.000000 5 C 2.425575 2.820372 2.893065 2.114829 0.000000 6 C 1.411021 2.425558 3.054640 2.716923 1.379768 7 H 1.089674 2.144999 3.437053 3.897917 3.390974 8 H 2.147174 1.081919 2.568542 3.667729 3.893967 9 H 2.755357 2.377374 1.083337 2.146840 3.558698 10 H 3.331825 3.558579 2.146865 1.083327 2.377308 11 H 3.407439 3.893954 3.668079 2.568940 1.081914 12 H 2.153660 3.390961 3.897923 3.437394 2.144990 13 H 2.158499 1.085575 2.332942 2.883764 2.654350 14 H 3.383775 2.368980 1.082798 2.149086 3.556530 15 H 3.868964 3.555930 2.149071 1.082790 2.369255 16 H 2.755834 2.654362 2.884028 2.332868 1.085564 6 7 8 9 10 6 C 0.000000 7 H 2.153665 0.000000 8 H 3.407442 2.483609 0.000000 9 H 3.331689 3.141395 2.536507 0.000000 10 H 2.755524 3.993868 4.332216 2.486252 0.000000 11 H 2.147156 4.278028 4.961183 4.332282 2.536415 12 H 1.089676 2.445656 4.278041 3.993625 3.141755 13 H 2.755785 3.095582 1.811241 2.986034 3.753221 14 H 3.869146 4.133560 2.567759 1.818759 3.083613 15 H 3.383936 4.815266 4.354916 3.083611 1.818775 16 H 2.158525 3.830212 3.687984 3.753416 2.985671 11 12 13 14 15 11 H 0.000000 12 H 2.483577 0.000000 13 H 3.687980 3.830163 0.000000 14 H 4.355609 4.815406 2.275546 0.000000 15 H 2.568403 4.133955 3.219248 2.494016 0.000000 16 H 1.811240 3.095605 2.080274 3.219913 2.275261 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 -1.259568 0.706551 -0.285079 2 6 0 -0.378394 1.410397 0.509849 3 6 0 1.456919 0.689770 -0.254107 4 6 0 1.455922 -0.691975 -0.253939 5 6 0 -0.380885 -1.409974 0.509684 6 6 0 -1.260793 -0.704469 -0.285164 7 1 0 -1.845065 1.224429 -1.044279 8 1 0 -0.263699 2.480716 0.401174 9 1 0 1.293695 1.242006 -1.171719 10 1 0 1.291888 -1.244245 -1.171375 11 1 0 -0.268043 -2.480465 0.400812 12 1 0 -1.847216 -1.221226 -1.044417 13 1 0 -0.063378 1.040005 1.480440 14 1 0 1.984849 1.245626 0.510594 15 1 0 1.982853 -1.248389 0.511032 16 1 0 -0.065090 -1.040268 1.480272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993164 3.8663674 2.4558567 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C6H10|CD2413|20-Feb-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.259568,0.706551,-0.28 5079|C,-0.378395,1.410397,0.509849|C,1.456919,0.689771,-0.254107|C,1.4 55922,-0.691974,-0.253939|C,-0.380884,-1.409974,0.509684|C,-1.260793,- 0.704469,-0.285164|H,-1.845066,1.224428,-1.044279|H,-0.2637,2.480716,0 .401174|H,1.293694,1.242007,-1.171719|H,1.291889,-1.244244,-1.171375|H ,-0.268042,-2.480465,0.400812|H,-1.847215,-1.221227,-1.044417|H,-0.063 378,1.040005,1.48044|H,1.984848,1.245627,0.510594|H,1.982854,-1.248388 ,0.511032|H,-0.06509,-1.040268,1.480272||Version=EM64W-G09RevD.01|Stat e=1-A|HF=0.1128602|RMSD=2.937e-009|RMSF=1.626e-005|Dipole=0.2092471,-0 .0000747,0.0581229|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 23:34:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 1\TS\jmol-ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.259568,0.706551,-0.285079 C,0,-0.378395,1.410397,0.509849 C,0,1.456919,0.689771,-0.254107 C,0,1.455922,-0.691974,-0.253939 C,0,-0.380884,-1.409974,0.509684 C,0,-1.260793,-0.704469,-0.285164 H,0,-1.845066,1.224428,-1.044279 H,0,-0.2637,2.480716,0.401174 H,0,1.293694,1.242007,-1.171719 H,0,1.291889,-1.244244,-1.171375 H,0,-0.268042,-2.480465,0.400812 H,0,-1.847215,-1.221227,-1.044417 H,0,-0.063378,1.040005,1.48044 H,0,1.984848,1.245627,0.510594 H,0,1.982854,-1.248388,0.511032 H,0,-0.06509,-1.040268,1.480272 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.411 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1145 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3817 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.1148 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0833 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7109 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1399 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.3431 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.9221 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9627 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 121.7611 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.0543 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 87.4137 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 113.3646 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.8844 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 90.0873 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 89.6034 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 120.6471 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 120.9051 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 114.2028 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.8877 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.6503 calculate D2E/DX2 analytically ! ! A18 A(3,4,15) 120.9043 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 90.0687 calculate D2E/DX2 analytically ! ! A20 A(5,4,15) 89.6051 calculate D2E/DX2 analytically ! ! A21 A(10,4,15) 114.2058 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 99.9203 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 102.0638 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 87.3951 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.9618 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 121.765 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 113.3658 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.7127 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 118.3424 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.1393 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 59.6389 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2604 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -33.4806 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -109.9095 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.7119 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 156.971 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0015 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -169.7339 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 169.7338 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0016 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -52.0927 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 70.7693 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -175.0279 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -176.9423 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -54.0802 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 60.1226 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 69.7113 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -167.4267 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) -53.2239 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.0185 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 102.484 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) -101.9866 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -102.4666 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.0011 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,15) 155.5283 calculate D2E/DX2 analytically ! ! D26 D(14,3,4,5) 102.0197 calculate D2E/DX2 analytically ! ! D27 D(14,3,4,10) -155.5148 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,15) 0.0146 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 52.0589 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 176.9103 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,16) -69.7456 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -70.7993 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) 54.052 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,16) 167.3961 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,6) 174.9947 calculate D2E/DX2 analytically ! ! D36 D(15,4,5,11) -60.154 calculate D2E/DX2 analytically ! ! D37 D(15,4,5,16) 53.1902 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -59.6254 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 109.9261 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -170.257 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) -0.7055 calculate D2E/DX2 analytically ! ! D42 D(16,5,6,1) 33.4715 calculate D2E/DX2 analytically ! ! D43 D(16,5,6,12) -156.977 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259568 0.706551 -0.285079 2 6 0 -0.378395 1.410397 0.509849 3 6 0 1.456919 0.689771 -0.254107 4 6 0 1.455922 -0.691974 -0.253939 5 6 0 -0.380884 -1.409974 0.509684 6 6 0 -1.260793 -0.704469 -0.285164 7 1 0 -1.845066 1.224428 -1.044279 8 1 0 -0.263700 2.480716 0.401174 9 1 0 1.293694 1.242007 -1.171719 10 1 0 1.291889 -1.244244 -1.171375 11 1 0 -0.268042 -2.480465 0.400812 12 1 0 -1.847215 -1.221227 -1.044417 13 1 0 -0.063378 1.040005 1.480440 14 1 0 1.984848 1.245627 0.510594 15 1 0 1.982854 -1.248388 0.511032 16 1 0 -0.065090 -1.040268 1.480272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379774 0.000000 3 C 2.716715 2.114547 0.000000 4 C 3.054624 2.892759 1.381745 0.000000 5 C 2.425575 2.820372 2.893065 2.114829 0.000000 6 C 1.411021 2.425558 3.054640 2.716923 1.379768 7 H 1.089674 2.144999 3.437053 3.897917 3.390974 8 H 2.147174 1.081919 2.568542 3.667729 3.893967 9 H 2.755357 2.377374 1.083337 2.146840 3.558698 10 H 3.331825 3.558579 2.146865 1.083327 2.377308 11 H 3.407439 3.893954 3.668079 2.568940 1.081914 12 H 2.153660 3.390961 3.897923 3.437394 2.144990 13 H 2.158499 1.085575 2.332942 2.883764 2.654350 14 H 3.383775 2.368980 1.082798 2.149086 3.556530 15 H 3.868964 3.555930 2.149071 1.082790 2.369255 16 H 2.755834 2.654362 2.884028 2.332868 1.085564 6 7 8 9 10 6 C 0.000000 7 H 2.153665 0.000000 8 H 3.407442 2.483609 0.000000 9 H 3.331689 3.141395 2.536507 0.000000 10 H 2.755524 3.993868 4.332216 2.486252 0.000000 11 H 2.147156 4.278028 4.961183 4.332282 2.536415 12 H 1.089676 2.445656 4.278041 3.993625 3.141755 13 H 2.755785 3.095582 1.811241 2.986034 3.753221 14 H 3.869146 4.133560 2.567759 1.818759 3.083613 15 H 3.383936 4.815266 4.354916 3.083611 1.818775 16 H 2.158525 3.830212 3.687984 3.753416 2.985671 11 12 13 14 15 11 H 0.000000 12 H 2.483577 0.000000 13 H 3.687980 3.830163 0.000000 14 H 4.355609 4.815406 2.275546 0.000000 15 H 2.568403 4.133955 3.219248 2.494016 0.000000 16 H 1.811240 3.095605 2.080274 3.219913 2.275261 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 -1.259568 0.706551 -0.285079 2 6 0 -0.378394 1.410397 0.509849 3 6 0 1.456919 0.689770 -0.254107 4 6 0 1.455922 -0.691975 -0.253939 5 6 0 -0.380885 -1.409974 0.509684 6 6 0 -1.260793 -0.704469 -0.285164 7 1 0 -1.845065 1.224429 -1.044279 8 1 0 -0.263699 2.480716 0.401174 9 1 0 1.293695 1.242006 -1.171719 10 1 0 1.291888 -1.244245 -1.171375 11 1 0 -0.268043 -2.480465 0.400812 12 1 0 -1.847216 -1.221226 -1.044417 13 1 0 -0.063378 1.040005 1.480440 14 1 0 1.984849 1.245626 0.510594 15 1 0 1.982853 -1.248389 0.511032 16 1 0 -0.065090 -1.040268 1.480272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993164 3.8663674 2.4558567 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.380237977762 1.335188813873 -0.538721154075 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.715061746335 2.665264260297 0.963475061288 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.753178481818 1.303476948730 -0.480192556287 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.751293274989 -1.307642685924 -0.479875082297 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.719767621764 -2.664464520764 0.963163256476 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.382554066511 -1.331252553131 -0.538881780796 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.486668418142 2.313835001639 -1.973401234162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.498318716815 4.687873949673 0.758109073796 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.444728393343 2.347051885284 -2.214227932537 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.441315368640 -2.351281600826 -2.213577866747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.506528036329 -4.687399432389 0.757424992936 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.490731474851 -2.307783162094 -1.973662016368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.119766197368 1.965324556331 2.797626238331 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.750820172004 2.353892118714 0.964882907257 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.747049982600 -2.359113200935 0.965710607303 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 -0.123003139690 -1.965821693880 2.797308764341 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 144.0489303753 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\cd2413\Desktop\TS COMPUTATIONAL\exercise 1\TS\jmol-ts.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) = 0.112860196830 A.U. after 2 cycles NFock= 1 Conv=0.17D-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=3.92D+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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.00D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.33D-09 Max=8.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05769 -0.95268 -0.92621 -0.80598 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18496 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 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 -- -1.05769 -0.95268 -0.92621 -0.80598 -0.75184 1 1 C 1S 0.42081 -0.30393 0.28789 -0.26960 0.18319 2 1PX 0.08913 0.01595 0.08328 0.15004 -0.01591 3 1PY -0.06862 0.06951 0.20457 0.20380 0.12115 4 1PZ 0.05900 -0.01158 0.06471 0.17742 0.00874 5 2 C 1S 0.34938 -0.08912 0.47059 0.36869 0.04137 6 1PX -0.04155 0.11787 -0.05604 0.05853 -0.16481 7 1PY -0.09843 0.03972 0.01119 0.08487 -0.02296 8 1PZ -0.05787 0.03545 -0.05758 0.12105 -0.05065 9 3 C 1S 0.27703 0.50623 0.11920 -0.12801 -0.40899 10 1PX -0.04599 0.04473 -0.03279 -0.05732 -0.03717 11 1PY -0.06280 -0.14403 0.08526 0.08321 -0.27841 12 1PZ 0.01257 -0.00508 0.01094 0.06221 0.00323 13 4 C 1S 0.27700 0.50616 -0.11955 -0.12804 0.40900 14 1PX -0.04589 0.04495 0.03286 -0.05744 0.03673 15 1PY 0.06289 0.14401 0.08510 -0.08309 -0.27847 16 1PZ 0.01255 -0.00511 -0.01092 0.06221 -0.00315 17 5 C 1S 0.34932 -0.08942 -0.47057 0.36870 -0.04136 18 1PX -0.04138 0.11780 0.05599 0.05838 0.16475 19 1PY 0.09851 -0.03992 0.01108 -0.08498 -0.02319 20 1PZ -0.05785 0.03549 0.05757 0.12102 0.05071 21 6 C 1S 0.42079 -0.30410 -0.28776 -0.26958 -0.18320 22 1PX 0.08923 0.01577 -0.08294 0.14969 0.01613 23 1PY 0.06847 -0.06941 0.20475 -0.20409 0.12115 24 1PZ 0.05900 -0.01163 -0.06469 0.17740 -0.00868 25 7 H 1S 0.13873 -0.12358 0.13522 -0.18304 0.11909 26 8 H 1S 0.12146 -0.01619 0.22681 0.21652 -0.00737 27 9 H 1S 0.11892 0.19666 0.08201 -0.05944 -0.27195 28 10 H 1S 0.11890 0.19661 -0.08216 -0.05943 0.27195 29 11 H 1S 0.12142 -0.01634 -0.22681 0.21652 0.00733 30 12 H 1S 0.13872 -0.12366 -0.13516 -0.18303 -0.11912 31 13 H 1S 0.16154 -0.00769 0.17522 0.23630 -0.03390 32 14 H 1S 0.11320 0.21071 0.07928 -0.01903 -0.28971 33 15 H 1S 0.11319 0.21066 -0.07941 -0.01904 0.28971 34 16 H 1S 0.16151 -0.00779 -0.17524 0.23630 0.03397 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.28060 0.00136 0.02510 -0.01992 -0.01971 2 1PX 0.07027 -0.12991 -0.20769 -0.18671 -0.14011 3 1PY -0.16676 0.29734 -0.03784 -0.28595 0.05545 4 1PZ 0.11743 -0.23165 -0.13239 -0.16012 -0.07071 5 2 C 1S 0.23979 0.06016 -0.00928 -0.00422 0.02882 6 1PX 0.14998 -0.01514 0.08323 0.24089 0.00969 7 1PY 0.11899 0.34627 0.09863 0.04796 0.04860 8 1PZ 0.25309 -0.15529 0.15880 0.30686 0.14799 9 3 C 1S -0.14378 0.01027 -0.00303 -0.02074 0.02210 10 1PX -0.03188 0.00564 0.20023 -0.10967 -0.11609 11 1PY -0.09364 0.09569 0.04460 0.19082 -0.56130 12 1PZ 0.04983 -0.13624 0.42616 -0.22208 -0.02980 13 4 C 1S 0.14377 0.01039 -0.00306 -0.02075 0.02205 14 1PX 0.03177 0.00553 0.20013 -0.10997 -0.11525 15 1PY -0.09366 -0.09580 -0.04476 -0.19071 0.56148 16 1PZ -0.04962 -0.13627 0.42620 -0.22206 -0.03001 17 5 C 1S -0.23982 0.06008 -0.00920 -0.00423 0.02875 18 1PX -0.14978 -0.01576 0.08304 0.24083 0.00974 19 1PY 0.11937 -0.34617 -0.09879 -0.04835 -0.04948 20 1PZ -0.25300 -0.15542 0.15887 0.30685 0.14773 21 6 C 1S 0.28060 0.00142 0.02503 -0.01989 -0.01983 22 1PX -0.07058 -0.13044 -0.20758 -0.18621 -0.14042 23 1PY -0.16654 -0.29711 0.03826 0.28628 -0.05519 24 1PZ -0.11740 -0.23173 -0.13232 -0.16009 -0.07103 25 7 H 1S -0.25963 0.24390 0.13833 0.04717 0.10216 26 8 H 1S 0.18740 0.26317 0.05770 0.03530 0.03359 27 9 H 1S -0.12479 0.11907 -0.24206 0.19874 -0.17008 28 10 H 1S 0.12467 0.11918 -0.24209 0.19875 -0.17007 29 11 H 1S -0.18747 0.26311 0.05772 0.03524 0.03420 30 12 H 1S 0.25959 0.24396 0.13825 0.04720 0.10233 31 13 H 1S 0.24395 -0.14801 0.10459 0.23685 0.10547 32 14 H 1S -0.07760 -0.02118 0.28217 -0.07456 -0.25518 33 15 H 1S 0.07767 -0.02114 0.28216 -0.07460 -0.25522 34 16 H 1S -0.24390 -0.14808 0.10468 0.23687 0.10511 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44023 -0.42925 1 1 C 1S -0.06367 -0.02331 -0.06553 0.04694 -0.02030 2 1PX -0.14286 0.28520 0.25032 -0.04258 0.14718 3 1PY 0.00427 -0.18506 -0.02505 -0.38706 0.00539 4 1PZ -0.20142 -0.27565 0.20740 0.19847 0.13757 5 2 C 1S -0.05073 0.00716 0.05266 0.00575 0.01051 6 1PX 0.08794 0.31274 -0.11460 -0.07395 -0.10589 7 1PY 0.48463 0.04600 0.01137 0.33005 0.05688 8 1PZ -0.11747 -0.22702 -0.29407 -0.03756 -0.23681 9 3 C 1S -0.02235 -0.01006 0.00112 0.00357 0.00033 10 1PX -0.00041 -0.30368 -0.11846 0.16825 0.15847 11 1PY -0.00403 -0.03391 0.00199 -0.10879 0.00089 12 1PZ -0.04548 0.18887 -0.27036 -0.04914 0.37576 13 4 C 1S 0.02239 -0.01006 -0.00106 0.00360 -0.00033 14 1PX 0.00014 -0.30295 0.11988 0.16836 -0.15848 15 1PY -0.00304 0.03440 0.00168 0.10853 0.00105 16 1PZ 0.04542 0.19017 0.26941 -0.04927 -0.37575 17 5 C 1S 0.05078 0.00687 -0.05270 0.00573 -0.01051 18 1PX -0.08710 0.31318 0.11298 -0.07436 0.10601 19 1PY 0.48473 -0.04649 0.01150 -0.32982 0.05693 20 1PZ 0.11774 -0.22539 0.29529 -0.03730 0.23685 21 6 C 1S 0.06364 -0.02295 0.06562 0.04698 0.02028 22 1PX 0.14266 0.28416 -0.25189 -0.04211 -0.14718 23 1PY 0.00384 0.18445 -0.02578 0.38711 0.00536 24 1PZ 0.20132 -0.27670 -0.20604 0.19831 -0.13765 25 7 H 1S 0.12705 -0.05514 -0.27239 -0.22262 -0.16186 26 8 H 1S 0.34735 0.08500 0.05352 0.26977 0.06245 27 9 H 1S 0.02431 -0.09120 0.20007 -0.03139 -0.27943 28 10 H 1S -0.02461 -0.09217 -0.19959 -0.03130 0.27940 29 11 H 1S -0.34732 0.08474 -0.05409 0.26966 -0.06267 30 12 H 1S -0.12688 -0.05369 0.27280 -0.22238 0.16202 31 13 H 1S -0.18662 -0.09177 -0.20015 -0.15866 -0.18450 32 14 H 1S -0.03520 -0.02557 -0.20542 -0.00881 0.28234 33 15 H 1S 0.03474 -0.02448 0.20554 -0.00890 -0.28236 34 16 H 1S 0.18677 -0.09066 0.20072 -0.15842 0.18460 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01732 0.03067 0.09826 1 1 C 1S -0.00052 -0.00638 0.00428 -0.01679 -0.05371 2 1PX -0.20378 0.34353 -0.22919 0.34345 0.30374 3 1PY 0.03529 -0.02245 0.04756 -0.00954 -0.00319 4 1PZ 0.25165 -0.29862 0.20924 -0.29223 -0.29850 5 2 C 1S -0.05719 0.04493 0.08129 0.01831 -0.04926 6 1PX -0.46754 0.03888 0.47971 -0.02969 -0.34797 7 1PY 0.16016 -0.03952 -0.14510 -0.00657 0.09853 8 1PZ 0.26467 0.04038 -0.28361 0.02116 0.17991 9 3 C 1S 0.02496 -0.07533 -0.04528 -0.07017 0.05849 10 1PX 0.22183 0.47544 0.21352 0.48732 -0.34847 11 1PY 0.02171 -0.10054 -0.04224 -0.07072 0.05660 12 1PZ -0.11039 -0.18488 -0.09065 -0.19707 0.14649 13 4 C 1S -0.02616 -0.07489 -0.04544 0.07003 -0.05844 14 1PX -0.21418 0.47917 0.21477 -0.48701 0.34849 15 1PY 0.02370 0.09942 0.04205 -0.06984 0.05602 16 1PZ 0.10745 -0.18661 -0.09108 0.19686 -0.14641 17 5 C 1S 0.05788 0.04398 0.08130 -0.01813 0.04922 18 1PX 0.46847 0.03146 0.47996 0.03073 0.34801 19 1PY 0.16002 0.03691 0.14433 -0.00631 0.09791 20 1PZ -0.26404 0.04465 -0.28360 -0.02181 -0.17984 21 6 C 1S 0.00042 -0.00638 0.00425 0.01680 0.05370 22 1PX 0.20941 0.34019 -0.22862 -0.34394 -0.30374 23 1PY 0.03529 0.02132 -0.04717 -0.00907 -0.00267 24 1PZ -0.25647 -0.29451 0.20869 0.29267 0.29847 25 7 H 1S -0.05368 0.00706 0.03353 0.01104 0.00103 26 8 H 1S 0.04126 -0.00900 -0.00709 0.00187 -0.02130 27 9 H 1S 0.07545 -0.02409 -0.04276 0.03122 -0.00194 28 10 H 1S -0.07586 -0.02291 -0.04271 -0.03132 0.00196 29 11 H 1S -0.04139 -0.00838 -0.00708 -0.00185 0.02128 30 12 H 1S 0.05379 0.00621 0.03355 -0.01096 -0.00104 31 13 H 1S -0.00583 0.09707 -0.01210 0.07273 0.01733 32 14 H 1S 0.05215 -0.01051 -0.04863 0.04302 0.00081 33 15 H 1S -0.05227 -0.00965 -0.04849 -0.04308 -0.00081 34 16 H 1S 0.00740 0.09697 -0.01193 -0.07275 -0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19365 0.20970 0.21010 0.21629 1 1 C 1S -0.14326 0.07217 0.00629 0.02410 -0.24186 2 1PX 0.05774 0.29669 0.00659 0.00118 -0.07240 3 1PY 0.56915 0.06193 -0.03696 0.01740 -0.15057 4 1PZ 0.04744 0.29524 -0.00632 0.00462 -0.06972 5 2 C 1S -0.03963 -0.14402 0.02913 -0.01882 0.14539 6 1PX 0.13032 0.22027 -0.00104 0.00926 -0.10967 7 1PY 0.22589 0.08897 0.00211 0.03998 -0.40388 8 1PZ 0.02714 0.31198 0.00540 -0.01831 0.08002 9 3 C 1S -0.01088 0.00309 -0.20523 -0.02416 0.01616 10 1PX 0.00024 -0.01144 0.06795 -0.17249 -0.00050 11 1PY 0.02360 0.00182 0.62736 -0.02362 0.01626 12 1PZ -0.00048 -0.00453 -0.02766 -0.39925 -0.04775 13 4 C 1S 0.01088 0.00308 0.20507 -0.02568 0.01626 14 1PX -0.00020 -0.01141 -0.06834 -0.17180 -0.00049 15 1PY 0.02359 -0.00189 0.62761 0.01899 -0.01616 16 1PZ 0.00049 -0.00453 0.02444 -0.39938 -0.04771 17 5 C 1S 0.03960 -0.14400 -0.02933 -0.01857 0.14555 18 1PX -0.12986 0.22011 0.00115 0.00916 -0.10910 19 1PY 0.22606 -0.08947 0.00173 -0.04001 0.40406 20 1PZ -0.02704 0.31189 -0.00554 -0.01831 0.07984 21 6 C 1S 0.14329 0.07210 -0.00608 0.02412 -0.24207 22 1PX -0.05667 0.29654 -0.00659 0.00118 -0.07227 23 1PY 0.56924 -0.06259 -0.03709 -0.01709 0.15081 24 1PZ -0.04731 0.29522 0.00640 0.00456 -0.06979 25 7 H 1S -0.11082 0.31076 0.01446 -0.02084 0.16599 26 8 H 1S -0.24693 0.04564 -0.02672 -0.02813 0.29820 27 9 H 1S -0.00328 -0.00744 -0.16810 -0.36513 -0.06337 28 10 H 1S 0.00329 -0.00748 0.16528 -0.36635 -0.06337 29 11 H 1S 0.24691 0.04554 0.02646 -0.02834 0.29808 30 12 H 1S 0.11087 0.31074 -0.01458 -0.02072 0.16607 31 13 H 1S 0.07519 -0.20594 -0.01935 0.03873 -0.28622 32 14 H 1S -0.00909 0.00540 -0.16391 0.41309 0.02801 33 15 H 1S 0.00906 0.00536 0.16702 0.41171 0.02797 34 16 H 1S -0.07522 -0.20586 0.01969 0.03858 -0.28607 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23826 1 1 C 1S 0.35207 0.34047 -0.00602 0.07378 -0.15136 2 1PX 0.24873 -0.13143 -0.05833 -0.04247 -0.07846 3 1PY 0.03101 -0.05518 -0.03315 0.00474 0.28481 4 1PZ 0.17401 -0.15557 -0.08057 -0.07036 -0.10177 5 2 C 1S -0.21332 -0.16717 0.39965 0.00824 -0.18646 6 1PX 0.23198 -0.01911 0.04603 -0.01077 -0.05113 7 1PY 0.03836 0.11571 0.14282 0.01538 -0.36980 8 1PZ 0.34150 -0.15100 0.14484 0.01118 0.00794 9 3 C 1S -0.00718 -0.08904 0.09918 0.47083 -0.02672 10 1PX -0.01918 -0.03852 0.02257 0.13196 0.00502 11 1PY 0.00774 0.02382 0.06787 -0.03113 0.04029 12 1PZ 0.00279 -0.01453 -0.01958 0.06231 0.02914 13 4 C 1S 0.00713 0.08901 0.09918 -0.47073 0.02684 14 1PX 0.01919 0.03854 0.02242 -0.13197 -0.00494 15 1PY 0.00775 0.02379 -0.06792 -0.03103 0.04020 16 1PZ -0.00272 0.01456 -0.01957 -0.06240 -0.02916 17 5 C 1S 0.21322 0.16696 0.39960 -0.00830 0.18651 18 1PX -0.23187 0.01930 0.04577 0.01071 0.05074 19 1PY 0.03861 0.11569 -0.14267 0.01536 -0.36977 20 1PZ -0.34157 0.15089 0.14482 -0.01126 -0.00756 21 6 C 1S -0.35188 -0.34051 -0.00633 -0.07390 0.15188 22 1PX -0.24868 0.13140 -0.05823 0.04254 0.07881 23 1PY 0.03134 -0.05541 0.03308 0.00474 0.28425 24 1PZ -0.17404 0.15564 -0.08049 0.07042 0.10155 25 7 H 1S -0.04805 -0.39976 -0.05196 -0.11418 -0.11053 26 8 H 1S 0.14861 -0.00104 -0.38460 -0.00007 0.43423 27 9 H 1S 0.00444 0.03598 -0.10348 -0.25308 0.01882 28 10 H 1S -0.00432 -0.03593 -0.10351 0.25291 -0.01892 29 11 H 1S -0.14876 0.00120 -0.38437 0.00012 -0.43414 30 12 H 1S 0.04782 0.39987 -0.05176 0.11436 0.10980 31 13 H 1S -0.20158 0.31411 -0.32112 0.00310 0.02440 32 14 H 1S 0.00308 0.07171 -0.07822 -0.40775 -0.02330 33 15 H 1S -0.00310 -0.07171 -0.07818 0.40771 0.02319 34 16 H 1S 0.20179 -0.31390 -0.32119 -0.00299 -0.02482 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29836 0.01273 0.01749 0.06276 2 1PX 0.06780 0.01017 -0.03861 -0.19786 3 1PY -0.24330 -0.02368 0.01500 0.05223 4 1PZ 0.12820 0.01390 -0.02877 -0.26131 5 2 C 1S 0.09224 -0.00093 0.10185 0.31161 6 1PX -0.12650 0.00479 0.04612 0.02332 7 1PY 0.14303 0.02433 -0.01135 -0.08962 8 1PZ -0.22868 -0.01027 0.05689 0.17354 9 3 C 1S -0.04503 -0.10852 -0.35891 -0.06465 10 1PX -0.00379 0.16384 -0.05286 0.01036 11 1PY -0.03308 0.00458 -0.27290 -0.01610 12 1PZ 0.00748 0.45124 0.04642 -0.00118 13 4 C 1S -0.04486 0.10674 -0.35955 0.06489 14 1PX -0.00372 -0.16411 -0.05167 -0.01035 15 1PY 0.03314 0.00605 0.27301 -0.01627 16 1PZ 0.00739 -0.45110 0.04854 0.00115 17 5 C 1S 0.09258 0.00138 0.10159 -0.31175 18 1PX -0.12672 -0.00452 0.04617 -0.02356 19 1PY -0.14341 0.02443 0.01110 -0.08958 20 1PZ -0.22878 0.01055 0.05676 -0.17365 21 6 C 1S -0.29808 -0.01263 0.01748 -0.06278 22 1PX 0.06828 -0.01040 -0.03839 0.19799 23 1PY 0.24365 -0.02375 -0.01478 0.05187 24 1PZ 0.12829 -0.01404 -0.02846 0.26135 25 7 H 1S 0.39639 0.01075 -0.05138 -0.28373 26 8 H 1S -0.19878 -0.02450 -0.06171 -0.10419 27 9 H 1S 0.04554 0.42722 0.37316 0.05653 28 10 H 1S 0.04540 -0.42544 0.37534 -0.05678 29 11 H 1S -0.19954 0.02427 -0.06172 0.10426 30 12 H 1S 0.39645 -0.01102 -0.05104 0.28378 31 13 H 1S 0.17199 0.01563 -0.12842 -0.38427 32 14 H 1S 0.04075 -0.27018 0.33205 0.05585 33 15 H 1S 0.04069 0.27192 0.33084 -0.05608 34 16 H 1S 0.17200 -0.01625 -0.12810 0.38447 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX -0.05276 1.00953 3 1PY 0.02905 -0.02695 0.99315 4 1PZ -0.03461 0.00519 -0.02305 1.05071 5 2 C 1S 0.29852 0.36429 0.23849 0.25181 1.12397 6 1PX -0.33424 0.19588 -0.30683 -0.62770 0.03121 7 1PY -0.25575 -0.34429 -0.06590 -0.12720 0.03046 8 1PZ -0.27039 -0.51672 -0.18034 0.07664 0.03545 9 3 C 1S -0.00181 -0.02101 0.00431 0.02367 0.01375 10 1PX 0.00221 -0.00773 -0.00047 0.01325 -0.13457 11 1PY -0.00068 -0.02387 0.00601 0.02094 0.01955 12 1PZ 0.00572 -0.00274 0.00785 0.00326 0.04807 13 4 C 1S -0.00624 -0.03933 0.00582 0.02948 -0.00427 14 1PX 0.01329 0.21628 -0.02341 -0.17258 0.03245 15 1PY 0.00011 0.02914 -0.00579 -0.02448 0.00089 16 1PZ -0.00548 -0.08628 0.01117 0.06739 -0.01398 17 5 C 1S -0.00276 0.00710 0.00747 -0.01580 -0.03376 18 1PX 0.00240 0.00218 -0.02564 0.02081 -0.04143 19 1PY -0.01311 0.01877 0.01552 -0.00115 -0.02944 20 1PZ -0.00891 0.01477 -0.00070 -0.01488 0.01851 21 6 C 1S 0.28493 -0.01703 -0.48757 0.03086 -0.00276 22 1PX -0.01619 0.36995 0.01271 -0.24245 0.00708 23 1PY 0.48759 -0.01446 -0.64801 0.01666 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0.05079 16 1PZ -0.00302 0.00281 -0.00978 0.03022 -0.22462 17 5 C 1S -0.04136 0.02950 0.01849 -0.00427 0.03244 18 1PX -0.22934 0.07248 0.12798 0.00869 0.00870 19 1PY -0.07205 0.02697 0.04448 -0.00409 0.00738 20 1PZ 0.12790 -0.04469 -0.11508 -0.01254 0.01814 21 6 C 1S 0.00242 0.01310 -0.00891 -0.00625 0.01329 22 1PX 0.00220 -0.01875 0.01476 -0.03935 0.21616 23 1PY 0.02567 0.01550 0.00068 -0.00576 0.02303 24 1PZ 0.02080 0.00111 -0.01487 0.02948 -0.17245 25 7 H 1S 0.01421 0.00700 0.02010 0.00421 -0.02530 26 8 H 1S 0.07354 0.80668 -0.10551 -0.00498 0.00255 27 9 H 1S 0.01386 -0.00272 -0.01078 0.55443 -0.14402 28 10 H 1S 0.03340 -0.01345 -0.01842 -0.00745 0.01684 29 11 H 1S 0.01321 -0.00997 -0.00218 0.00903 0.00542 30 12 H 1S -0.05915 -0.02662 -0.02002 0.00346 -0.00329 31 13 H 1S 0.24637 -0.30681 0.70775 0.00530 -0.02222 32 14 H 1S 0.02493 -0.00042 -0.01253 0.55473 0.38415 33 15 H 1S 0.03437 -0.01420 -0.02079 -0.00971 0.01901 34 16 H 1S 0.00084 -0.01641 0.00241 -0.00851 0.05381 11 12 13 14 15 11 1PY 1.02274 12 1PZ -0.00818 1.11571 13 4 C 1S -0.49427 0.03033 1.11900 14 1PX -0.05277 -0.22468 0.01109 1.02284 15 1PY -0.64641 -0.01980 -0.05838 -0.00965 1.02277 16 1PZ 0.02035 0.19347 -0.00607 0.03901 0.00814 17 5 C 1S -0.00094 -0.01397 0.01372 -0.13454 -0.01932 18 1PX 0.02250 -0.00302 0.10902 -0.40006 -0.08548 19 1PY 0.01015 -0.00281 0.04816 -0.14880 -0.01715 20 1PZ -0.01457 -0.00979 -0.06668 0.22202 0.04972 21 6 C 1S -0.00013 -0.00548 -0.00181 0.00221 0.00068 22 1PX -0.02950 -0.08627 -0.02102 -0.00767 0.02389 23 1PY -0.00578 -0.01103 -0.00427 0.00050 0.00597 24 1PZ 0.02476 0.06736 0.02366 0.01320 -0.02096 25 7 H 1S 0.00144 0.00861 0.00346 -0.00329 -0.00006 26 8 H 1S 0.00106 -0.00025 0.00903 0.00547 0.01367 27 9 H 1S 0.39652 -0.69520 -0.00744 0.01683 -0.01203 28 10 H 1S 0.01201 0.00265 0.55445 -0.14458 -0.39651 29 11 H 1S -0.01367 -0.00214 -0.00498 0.00257 -0.00106 30 12 H 1S 0.00007 0.00161 0.00421 -0.02531 -0.00140 31 13 H 1S -0.00134 0.01233 -0.00851 0.05383 0.00729 32 14 H 1S 0.39841 0.59510 -0.00971 0.01902 -0.01502 33 15 H 1S 0.01499 -0.01896 0.55473 0.38345 -0.39882 34 16 H 1S -0.00738 -0.01923 0.00531 -0.02224 0.00137 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.04802 1.12397 18 1PX 0.17384 0.03116 0.98520 19 1PY 0.05782 -0.03052 0.00301 1.08812 20 1PZ -0.09425 0.03544 0.02440 0.04791 1.07118 21 6 C 1S 0.00571 0.29853 -0.33378 0.25639 -0.27036 22 1PX -0.00273 0.36385 0.19707 0.34391 -0.51640 23 1PY -0.00784 -0.23917 0.30643 -0.06709 0.18122 24 1PZ 0.00324 0.25181 -0.62746 0.12829 0.07671 25 7 H 1S 0.00160 0.03982 -0.05910 0.02673 -0.02002 26 8 H 1S -0.00215 0.01343 0.01323 0.00995 -0.00218 27 9 H 1S 0.00265 0.00881 0.03341 0.01338 -0.01841 28 10 H 1S -0.69507 0.00667 0.01390 0.00270 -0.01080 29 11 H 1S -0.00025 0.55288 0.07215 -0.80678 -0.10565 30 12 H 1S 0.00860 -0.01269 0.01419 -0.00703 0.02010 31 13 H 1S -0.01923 0.00452 0.00088 0.01641 0.00242 32 14 H 1S -0.01896 0.00897 0.03444 0.01416 -0.02081 33 15 H 1S 0.59528 -0.00043 0.02490 0.00038 -0.01252 34 16 H 1S 0.01235 0.55215 0.24697 0.30628 0.70776 21 22 23 24 25 21 6 C 1S 1.10055 22 1PX -0.05280 1.00960 23 1PY -0.02895 0.02692 0.99304 24 1PZ -0.03462 0.00526 0.02303 1.05069 25 7 H 1S -0.01954 0.00765 -0.01994 -0.01001 0.86249 26 8 H 1S 0.04892 -0.00302 0.06704 0.00971 -0.01991 27 9 H 1S 0.00161 0.00247 -0.00099 -0.00104 0.00670 28 10 H 1S 0.00072 -0.02824 -0.00427 0.02077 0.00308 29 11 H 1S -0.01343 -0.01603 0.00254 -0.00267 -0.01274 30 12 H 1S 0.56719 -0.42572 -0.37968 -0.56424 -0.01511 31 13 H 1S -0.01653 0.03880 -0.01711 -0.03438 0.07758 32 14 H 1S 0.00203 0.00865 0.00211 -0.00719 0.00015 33 15 H 1S 0.00801 -0.03161 -0.00792 0.03351 0.00247 34 16 H 1S 0.00167 -0.02992 0.00609 0.00068 0.00759 26 27 28 29 30 26 8 H 1S 0.86534 27 9 H 1S 0.00618 0.85615 28 10 H 1S -0.00233 -0.02617 0.85614 29 11 H 1S 0.00219 -0.00233 0.00619 0.86534 30 12 H 1S -0.01274 0.00308 0.00670 -0.01991 0.86250 31 13 H 1S -0.00634 0.00107 0.00253 0.00060 0.00759 32 14 H 1S 0.00681 -0.01059 0.07692 -0.00197 0.00247 33 15 H 1S -0.00197 0.07692 -0.01059 0.00681 0.00015 34 16 H 1S 0.00060 0.00253 0.00105 -0.00634 0.07759 31 32 33 34 31 13 H 1S 0.85080 32 14 H 1S 0.00608 0.86254 33 15 H 1S 0.00585 -0.02606 0.86255 34 16 H 1S 0.04885 0.00585 0.00610 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX 0.00000 1.00953 3 1PY 0.00000 0.00000 0.99315 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 1PX 0.98515 7 1PY 0.00000 1.08814 8 1PZ 0.00000 0.00000 1.07114 9 3 C 1S 0.00000 0.00000 0.00000 1.11900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 1PY 1.02274 12 1PZ 0.00000 1.11571 13 4 C 1S 0.00000 0.00000 1.11900 14 1PX 0.00000 0.00000 0.00000 1.02284 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 1PZ 1.11573 17 5 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98520 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 C 1S 1.10055 22 1PX 0.00000 1.00960 23 1PY 0.00000 0.00000 0.99304 24 1PZ 0.00000 0.00000 0.00000 1.05069 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 8 H 1S 0.86534 27 9 H 1S 0.00000 0.85615 28 10 H 1S 0.00000 0.00000 0.85614 29 11 H 1S 0.00000 0.00000 0.00000 0.86534 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 13 H 1S 0.85080 32 14 H 1S 0.00000 0.86254 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.10055 2 1PX 1.00953 3 1PY 0.99315 4 1PZ 1.05071 5 2 C 1S 1.12397 6 1PX 0.98515 7 1PY 1.08814 8 1PZ 1.07114 9 3 C 1S 1.11900 10 1PX 1.02287 11 1PY 1.02274 12 1PZ 1.11571 13 4 C 1S 1.11900 14 1PX 1.02284 15 1PY 1.02277 16 1PZ 1.11573 17 5 C 1S 1.12397 18 1PX 0.98520 19 1PY 1.08812 20 1PZ 1.07118 21 6 C 1S 1.10055 22 1PX 1.00960 23 1PY 0.99304 24 1PZ 1.05069 25 7 H 1S 0.86249 26 8 H 1S 0.86534 27 9 H 1S 0.85615 28 10 H 1S 0.85614 29 11 H 1S 0.86534 30 12 H 1S 0.86250 31 13 H 1S 0.85080 32 14 H 1S 0.86254 33 15 H 1S 0.86255 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153941 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268398 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280315 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280340 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268466 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153884 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865344 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856149 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856142 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862496 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850803 0.000000 0.000000 0.000000 14 H 0.000000 0.862544 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.850797 Mulliken charges: 1 1 C -0.153941 2 C -0.268398 3 C -0.280315 4 C -0.280340 5 C -0.268466 6 C -0.153884 7 H 0.137509 8 H 0.134656 9 H 0.143851 10 H 0.143858 11 H 0.134661 12 H 0.137504 13 H 0.149197 14 H 0.137456 15 H 0.137449 16 H 0.149203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016433 2 C 0.015455 3 C 0.000992 4 C 0.000968 5 C 0.015399 6 C -0.016381 APT charges: 1 1 C -0.194477 2 C -0.219639 3 C -0.303741 4 C -0.303762 5 C -0.219787 6 C -0.194277 7 H 0.154282 8 H 0.154922 9 H 0.135691 10 H 0.135707 11 H 0.154919 12 H 0.154259 13 H 0.122211 14 H 0.150705 15 H 0.150686 16 H 0.122226 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040195 2 C 0.057494 3 C -0.017345 4 C -0.017369 5 C 0.057359 6 C -0.040018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= -0.0002 Z= 0.1477 Tot= 0.5520 N-N= 1.440489303753D+02 E-N=-2.461476100133D+02 KE=-2.102716441022D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057688 -1.075230 2 O -0.952676 -0.971439 3 O -0.926213 -0.941256 4 O -0.805978 -0.818336 5 O -0.751843 -0.777567 6 O -0.656492 -0.680199 7 O -0.619272 -0.613097 8 O -0.588259 -0.586488 9 O -0.530476 -0.499587 10 O -0.512348 -0.489808 11 O -0.501739 -0.505144 12 O -0.462300 -0.453828 13 O -0.461039 -0.480585 14 O -0.440231 -0.447723 15 O -0.429246 -0.457701 16 O -0.327548 -0.360861 17 O -0.325336 -0.354732 18 V 0.017320 -0.260069 19 V 0.030671 -0.254557 20 V 0.098264 -0.218324 21 V 0.184957 -0.168029 22 V 0.193650 -0.188143 23 V 0.209699 -0.151706 24 V 0.210096 -0.237065 25 V 0.216292 -0.211598 26 V 0.218228 -0.178885 27 V 0.224921 -0.243734 28 V 0.229010 -0.244545 29 V 0.234955 -0.245860 30 V 0.238256 -0.188985 31 V 0.239726 -0.207082 32 V 0.244454 -0.201746 33 V 0.244615 -0.228610 34 V 0.249275 -0.209642 Total kinetic energy from orbitals=-2.102716441022D+01 Exact polarizability: 62.760 0.004 67.153 6.711 -0.007 33.563 Approx polarizability: 52.478 0.005 60.147 7.640 -0.008 24.974 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 --- -948.7909 -4.0805 -2.2208 -1.1801 -0.0064 0.3299 Low frequencies --- 2.4632 145.0080 200.5251 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5132490 4.9026485 3.6306314 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 -- -948.7909 145.0080 200.5250 Red. masses -- 6.8325 2.0451 4.7289 Frc consts -- 3.6239 0.0253 0.1120 IR Inten -- 15.7307 0.5772 2.1974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 2 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.10 3 6 -0.31 0.14 0.12 0.07 -0.04 0.16 -0.02 0.21 0.09 4 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 5 6 0.33 0.09 -0.09 0.07 0.05 0.05 -0.24 -0.15 0.10 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 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 0.26 -0.14 -0.10 9 1 0.19 -0.05 -0.08 0.20 0.21 0.29 0.17 0.30 0.09 10 1 0.19 0.05 -0.08 -0.20 0.21 -0.30 -0.17 0.30 -0.09 11 1 0.10 0.06 -0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 12 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 13 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 14 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 0.09 0.09 0.12 15 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 -0.09 0.09 -0.12 16 1 -0.25 -0.07 0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.3357 355.1103 406.8449 Red. masses -- 2.6566 2.7481 2.0296 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4121 0.6345 1.2551 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 2 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 3 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 4 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 5 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 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 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 9 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 10 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 11 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 12 1 0.33 -0.04 -0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 13 1 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 14 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 15 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 16 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 7 8 9 A A A Frequencies -- 467.4386 592.4227 662.0519 Red. masses -- 3.6330 2.3567 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5576 3.2343 6.0017 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.07 0.12 -0.13 0.13 0.00 0.00 -0.02 2 6 -0.09 -0.02 0.08 0.03 0.09 0.07 -0.01 0.01 -0.01 3 6 0.27 0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 0.05 4 6 -0.27 0.07 0.11 0.01 0.00 0.00 0.02 0.00 0.05 5 6 0.09 -0.02 -0.08 -0.03 0.09 -0.07 -0.01 -0.01 -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 1 -0.09 -0.02 0.17 -0.14 0.08 -0.30 -0.02 0.01 -0.02 9 1 0.29 0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.07 0.08 10 1 -0.29 0.05 0.11 0.04 -0.01 0.00 -0.47 0.08 0.08 11 1 0.09 -0.02 -0.17 0.14 0.08 0.30 -0.02 -0.01 -0.02 12 1 -0.25 -0.07 0.22 -0.22 -0.04 -0.08 -0.03 0.00 0.01 13 1 -0.01 -0.13 0.00 0.10 0.48 0.17 0.02 0.02 -0.02 14 1 0.30 0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 -0.29 15 1 -0.30 0.06 0.14 0.00 0.00 0.01 0.41 -0.08 -0.29 16 1 0.01 -0.13 0.00 -0.10 0.48 -0.17 0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9841 796.8005 863.1706 Red. masses -- 1.1619 1.2233 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7664 0.0022 9.0540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 0.01 0.00 0.00 2 6 0.00 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 3 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.03 4 6 0.03 0.00 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.03 5 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 6 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 0.01 0.00 0.00 7 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 -0.03 0.00 0.03 8 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 9 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 0.04 -0.42 -0.26 10 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 0.04 0.42 -0.26 11 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 12 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 -0.03 0.00 0.03 13 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 -0.02 -0.01 0.01 14 1 0.04 0.01 -0.04 -0.06 -0.02 0.04 -0.22 0.42 -0.16 15 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 -0.22 -0.42 -0.16 16 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 -0.02 0.01 0.01 13 14 15 A A A Frequencies -- 898.0056 924.2097 927.0409 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9239 26.7631 0.8809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 0.01 0.00 0.01 2 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 3 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 4 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.00 0.05 5 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 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 0.02 0.27 0.00 0.02 0.03 8 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 9 1 0.23 0.01 -0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 10 1 0.24 -0.01 -0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 11 1 -0.32 -0.02 -0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 12 1 -0.20 -0.06 0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 13 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 14 1 0.21 -0.03 -0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 15 1 0.21 0.03 -0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 16 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.7038 973.5337 1035.6266 Red. masses -- 1.3242 1.4212 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4548 2.0799 0.7643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 2 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 3 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 4 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 5 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 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 0.03 0.42 0.03 0.07 0.00 8 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 9 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 10 1 0.20 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 11 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 12 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 13 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 14 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 15 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 16 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 19 20 21 A A A Frequencies -- 1047.8566 1092.3009 1092.6857 Red. masses -- 1.4824 1.2144 1.3302 Frc consts -- 0.9590 0.8537 0.9358 IR Inten -- 10.1467 110.3605 3.0718 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.07 0.00 -0.02 0.02 -0.01 0.01 0.01 2 6 0.01 0.10 -0.04 0.05 -0.01 -0.04 0.07 -0.04 -0.04 3 6 0.03 0.00 -0.01 0.04 -0.01 -0.02 0.09 -0.01 -0.02 4 6 -0.03 0.00 0.01 0.05 0.01 -0.02 -0.08 -0.01 0.02 5 6 -0.01 0.10 0.04 0.06 0.02 -0.05 -0.05 -0.03 0.03 6 6 -0.01 -0.06 -0.07 0.00 0.01 0.03 0.01 0.02 0.00 7 1 0.04 -0.20 -0.06 0.00 -0.06 -0.01 0.00 0.07 0.04 8 1 0.39 0.05 0.28 -0.22 0.04 0.14 -0.35 0.03 0.11 9 1 -0.20 0.04 0.05 -0.33 0.08 0.10 -0.38 0.02 0.08 10 1 0.20 0.04 -0.05 -0.40 -0.08 0.11 0.31 0.00 -0.06 11 1 -0.39 0.05 -0.28 -0.28 -0.04 0.16 0.29 0.03 -0.08 12 1 -0.04 -0.20 0.06 0.00 0.05 0.00 0.00 0.08 -0.04 13 1 -0.15 -0.31 -0.10 -0.30 0.04 0.10 -0.36 0.14 0.16 14 1 -0.13 0.02 0.08 -0.28 0.07 0.14 -0.29 0.10 0.15 15 1 0.13 0.01 -0.08 -0.33 -0.08 0.17 0.23 0.08 -0.12 16 1 0.15 -0.31 0.10 -0.36 -0.06 0.13 0.29 0.13 -0.14 22 23 24 A A A Frequencies -- 1132.4180 1176.5090 1247.8607 Red. masses -- 1.4926 1.2988 1.1550 Frc consts -- 1.1277 1.0592 1.0597 IR Inten -- 0.3243 3.2359 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 3 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 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 0.20 0.60 0.13 0.26 0.55 0.21 8 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 9 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 10 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 11 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 12 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 13 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 14 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 15 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 16 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.1082 1306.1342 1324.1637 Red. masses -- 1.1634 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1967 0.3241 23.8934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 5 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.18 -0.29 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 9 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 10 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 11 1 0.16 -0.01 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 12 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 13 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 14 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 15 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 16 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 1328.2464 1388.7722 1444.0769 Red. masses -- 1.1035 2.1714 3.9019 Frc consts -- 1.1471 2.4674 4.7941 IR Inten -- 9.6679 15.5216 1.3778 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 -0.07 0.12 -0.07 -0.05 -0.22 -0.04 2 6 0.03 0.02 0.03 0.10 0.07 0.12 -0.03 0.08 0.06 3 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 4 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 5 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 6 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.07 -0.05 0.22 -0.04 7 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 8 1 -0.26 0.01 -0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 9 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 10 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 11 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 12 1 0.06 -0.17 0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 13 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 14 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 15 1 0.00 0.00 0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 16 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 31 32 33 A A A Frequencies -- 1606.0110 1609.7177 2704.6756 Red. masses -- 8.9527 7.0479 1.0872 Frc consts -- 13.6051 10.7600 4.6858 IR Inten -- 1.6005 0.1676 0.7453 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 2 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 3 6 -0.01 0.39 0.01 -0.01 0.01 0.01 0.02 0.00 0.05 4 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 5 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 0.01 0.01 6 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 8 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 -0.01 -0.09 0.00 9 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 10 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 0.06 0.26 0.39 11 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 12 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 0.02 0.02 0.03 13 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 14 1 0.11 0.00 0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 15 1 0.11 0.00 0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 16 1 -0.11 -0.14 -0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.6853 2711.7312 2735.8031 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4634 9.9964 86.9613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 -0.04 0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 4 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 5 6 0.01 0.04 0.04 0.01 0.04 0.04 0.00 0.00 0.00 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 0.10 -0.14 0.02 -0.02 0.02 8 1 0.05 0.36 -0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 9 1 0.00 -0.02 0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 10 1 0.00 0.02 0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 11 1 0.05 -0.35 -0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 12 1 0.09 0.08 0.11 0.11 0.10 0.14 0.02 0.02 0.02 13 1 -0.18 0.16 -0.53 0.16 -0.16 0.49 -0.01 0.01 -0.03 14 1 0.03 0.03 0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 15 1 0.03 -0.03 0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 16 1 -0.18 -0.16 -0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0793 2758.4398 2762.5929 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8463 90.7633 28.2329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 5 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 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 0.02 -0.01 0.02 8 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 9 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 10 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 11 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 12 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 13 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 14 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 15 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 16 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7523 2771.6725 2774.1414 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7523 4.7722 IR Inten -- 118.1143 24.7080 140.8881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 3 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 4 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 5 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 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 -0.04 0.03 -0.04 -0.04 0.03 -0.05 8 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 9 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 10 1 0.03 0.10 0.17 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 11 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 0.03 -0.26 -0.03 12 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 0.04 0.03 0.05 13 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 14 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 15 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 0.21 -0.22 0.31 16 1 0.07 0.07 0.20 0.09 0.12 0.29 0.06 0.07 0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 410.23219 466.77954 734.87236 X 0.99964 0.00035 0.02685 Y -0.00035 1.00000 -0.00003 Z -0.02685 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18556 0.11786 Rotational constants (GHZ): 4.39932 3.86637 2.45586 1 imaginary frequencies ignored. Zero-point vibrational energy 339298.3 (Joules/Mol) 81.09424 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.63 288.51 391.83 510.92 585.36 (Kelvin) 672.54 852.36 952.54 1025.82 1146.42 1241.91 1292.03 1329.73 1333.80 1373.60 1400.70 1490.03 1507.63 1571.58 1572.13 1629.29 1692.73 1795.39 1867.69 1879.23 1905.17 1911.05 1998.13 2077.70 2310.69 2316.02 3891.42 3897.19 3901.57 3936.21 3959.62 3968.77 3974.75 3976.42 3987.81 3991.37 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 24.776 77.509 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 2.737 Vibration 2 0.638 1.839 2.128 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 0.128926D-45 -45.889660 -105.664847 Total V=0 0.357076D+14 13.552760 31.206384 Vib (Bot) 0.328488D-58 -58.483481 -134.663191 Vib (Bot) 1 0.140031D+01 0.146225 0.336696 Vib (Bot) 2 0.994167D+00 -0.002541 -0.005851 Vib (Bot) 3 0.708797D+00 -0.149478 -0.344187 Vib (Bot) 4 0.517824D+00 -0.285818 -0.658120 Vib (Bot) 5 0.435888D+00 -0.360625 -0.830370 Vib (Bot) 6 0.361626D+00 -0.441741 -1.017146 Vib (Bot) 7 0.254012D+00 -0.595146 -1.370375 Vib (V=0) 0.909787D+01 0.958940 2.208040 Vib (V=0) 1 0.198690D+01 0.298176 0.686576 Vib (V=0) 2 0.161282D+01 0.207586 0.477984 Vib (V=0) 3 0.136741D+01 0.135897 0.312915 Vib (V=0) 4 0.121982D+01 0.086296 0.198704 Vib (V=0) 5 0.116332D+01 0.065701 0.151281 Vib (V=0) 6 0.111707D+01 0.048080 0.110707 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134284D+06 5.128023 11.807710 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005409 0.000061702 -0.000019144 2 6 0.000022033 0.000010209 0.000009576 3 6 -0.000013451 0.000027563 0.000010393 4 6 -0.000015345 -0.000030496 0.000008449 5 6 0.000017823 -0.000000769 0.000005190 6 6 -0.000001294 -0.000067077 -0.000013526 7 1 -0.000007326 0.000002764 0.000005516 8 1 -0.000007456 0.000002385 -0.000001769 9 1 0.000001352 0.000001575 -0.000000245 10 1 0.000003899 -0.000000809 -0.000001717 11 1 -0.000002148 -0.000001085 -0.000002012 12 1 -0.000006495 -0.000002863 0.000004972 13 1 0.000000780 0.000003249 -0.000003082 14 1 0.000009043 -0.000004587 -0.000000451 15 1 0.000008091 0.000001242 -0.000001826 16 1 -0.000004096 -0.000003002 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067077 RMS 0.000016255 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072878 RMS 0.000009344 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10199 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02799 Eigenvalues --- 0.03031 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06092 0.06242 0.07165 0.08995 0.10734 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 0.40499 0.56160 Eigenvalues --- 0.56704 0.64396 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R2 D27 1 0.59270 0.59262 -0.16023 0.15731 -0.15623 D25 D42 D3 R1 R13 1 0.15616 -0.13971 0.13971 -0.13642 -0.13640 Angle between quadratic step and forces= 76.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019535 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 0.00002 0.00000 -0.00001 -0.00001 2.60738 R2 2.66644 0.00007 0.00000 0.00016 0.00016 2.66661 R3 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R4 3.99591 0.00000 0.00000 0.00035 0.00035 3.99626 R5 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R6 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R7 2.61112 0.00003 0.00000 0.00002 0.00002 2.61114 R8 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R9 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R10 3.99645 -0.00001 0.00000 -0.00019 -0.00019 3.99626 R11 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R14 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R15 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R16 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 A1 2.10680 0.00000 0.00000 0.00004 0.00004 2.10684 A2 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A3 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06545 A4 1.74397 0.00000 0.00000 0.00004 0.00004 1.74401 A5 2.11120 0.00000 0.00000 -0.00007 -0.00007 2.11113 A6 2.12513 0.00000 0.00000 0.00007 0.00007 2.12521 A7 1.78118 0.00001 0.00000 0.00016 0.00016 1.78134 A8 1.52566 -0.00001 0.00000 -0.00029 -0.00029 1.52537 A9 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A10 1.91785 0.00001 0.00000 0.00005 0.00005 1.91790 A11 1.57232 0.00000 0.00000 -0.00023 -0.00023 1.57209 A12 1.56388 0.00000 0.00000 0.00013 0.00013 1.56401 A13 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A14 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A15 1.99321 0.00000 0.00000 0.00003 0.00003 1.99325 A16 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A17 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A18 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A19 1.57200 0.00000 0.00000 0.00009 0.00009 1.57209 A20 1.56390 0.00000 0.00000 0.00010 0.00010 1.56401 A21 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A22 1.74394 0.00000 0.00000 0.00007 0.00007 1.74401 A23 1.78135 0.00000 0.00000 -0.00001 -0.00001 1.78134 A24 1.52533 0.00000 0.00000 0.00004 0.00004 1.52537 A25 2.11118 0.00000 0.00000 -0.00006 -0.00006 2.11113 A26 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A27 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A28 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A29 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A30 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 D1 1.04089 -0.00001 0.00000 -0.00021 -0.00021 1.04069 D2 2.97160 0.00000 0.00000 -0.00001 -0.00001 2.97159 D3 -0.58435 0.00000 0.00000 0.00010 0.00010 -0.58425 D4 -1.91828 -0.00001 0.00000 -0.00043 -0.00043 -1.91871 D5 0.01243 0.00000 0.00000 -0.00024 -0.00024 0.01219 D6 2.73966 0.00000 0.00000 -0.00013 -0.00013 2.73953 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -2.96242 0.00000 0.00000 -0.00020 -0.00020 -2.96261 D9 2.96241 0.00000 0.00000 0.00020 0.00020 2.96261 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -0.90919 0.00000 0.00000 0.00037 0.00037 -0.90882 D12 1.23516 0.00000 0.00000 0.00033 0.00033 1.23549 D13 -3.05481 0.00000 0.00000 0.00037 0.00037 -3.05445 D14 -3.08823 0.00000 0.00000 0.00037 0.00037 -3.08785 D15 -0.94388 0.00000 0.00000 0.00034 0.00034 -0.94354 D16 1.04934 0.00000 0.00000 0.00037 0.00037 1.04971 D17 1.21669 0.00000 0.00000 0.00039 0.00039 1.21709 D18 -2.92215 0.00000 0.00000 0.00036 0.00036 -2.92179 D19 -0.92893 0.00000 0.00000 0.00039 0.00039 -0.92854 D20 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D21 1.78868 0.00000 0.00000 -0.00022 -0.00022 1.78847 D22 -1.78000 -0.00001 0.00000 -0.00043 -0.00043 -1.78043 D23 -1.78838 0.00000 0.00000 -0.00009 -0.00009 -1.78847 D24 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D25 2.71448 -0.00001 0.00000 -0.00019 -0.00019 2.71429 D26 1.78058 0.00001 0.00000 -0.00015 -0.00015 1.78043 D27 -2.71425 0.00001 0.00000 -0.00004 -0.00004 -2.71429 D28 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D29 0.90860 0.00000 0.00000 0.00022 0.00022 0.90882 D30 3.08767 0.00000 0.00000 0.00019 0.00019 3.08785 D31 -1.21729 0.00000 0.00000 0.00020 0.00020 -1.21709 D32 -1.23568 0.00000 0.00000 0.00019 0.00019 -1.23549 D33 0.94338 0.00000 0.00000 0.00015 0.00015 0.94354 D34 2.92161 0.00000 0.00000 0.00017 0.00017 2.92179 D35 3.05423 0.00000 0.00000 0.00021 0.00021 3.05445 D36 -1.04989 0.00000 0.00000 0.00018 0.00018 -1.04971 D37 0.92834 0.00000 0.00000 0.00019 0.00019 0.92854 D38 -1.04066 0.00000 0.00000 -0.00003 -0.00003 -1.04069 D39 1.91857 0.00001 0.00000 0.00014 0.00014 1.91871 D40 -2.97155 0.00000 0.00000 -0.00005 -0.00005 -2.97159 D41 -0.01231 0.00000 0.00000 0.00012 0.00012 -0.01219 D42 0.58419 0.00000 0.00000 0.00006 0.00006 0.58425 D43 -2.73977 0.00001 0.00000 0.00023 0.00023 -2.73953 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.714219D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.411 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1145 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3817 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0828 -DE/DX = 0.0 ! ! R10 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0828 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R15 R(5,16) 1.0856 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7109 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1399 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3431 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9221 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9627 -DE/DX = 0.0 ! ! A6 A(1,2,13) 121.7611 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.0543 -DE/DX = 0.0 ! ! A8 A(3,2,13) 87.4137 -DE/DX = 0.0 ! ! A9 A(8,2,13) 113.3646 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8844 -DE/DX = 0.0 ! ! A11 A(2,3,9) 90.0873 -DE/DX = 0.0 ! ! A12 A(2,3,14) 89.6034 -DE/DX = 0.0 ! ! A13 A(4,3,9) 120.6471 -DE/DX = 0.0 ! ! A14 A(4,3,14) 120.9051 -DE/DX = 0.0 ! ! A15 A(9,3,14) 114.2028 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.8877 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.6503 -DE/DX = 0.0 ! ! A18 A(3,4,15) 120.9043 -DE/DX = 0.0 ! ! A19 A(5,4,10) 90.0687 -DE/DX = 0.0 ! ! A20 A(5,4,15) 89.6051 -DE/DX = 0.0 ! ! A21 A(10,4,15) 114.2058 -DE/DX = 0.0 ! ! A22 A(4,5,6) 99.9203 -DE/DX = 0.0 ! ! A23 A(4,5,11) 102.0638 -DE/DX = 0.0 ! ! A24 A(4,5,16) 87.3951 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.9618 -DE/DX = 0.0 ! ! A26 A(6,5,16) 121.765 -DE/DX = 0.0 ! ! A27 A(11,5,16) 113.3658 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7127 -DE/DX = 0.0 ! ! A29 A(1,6,12) 118.3424 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1393 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6389 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2604 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -33.4806 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -109.9095 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.7119 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 156.971 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0015 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.7339 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.7338 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0016 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.0927 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 70.7693 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -175.0279 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -176.9423 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -54.0802 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 60.1226 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 69.7113 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -167.4267 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -53.2239 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.0185 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 102.484 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) -101.9866 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -102.4666 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0011 -DE/DX = 0.0 ! ! D25 D(9,3,4,15) 155.5283 -DE/DX = 0.0 ! ! D26 D(14,3,4,5) 102.0197 -DE/DX = 0.0 ! ! D27 D(14,3,4,10) -155.5148 -DE/DX = 0.0 ! ! D28 D(14,3,4,15) 0.0146 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 52.0589 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 176.9103 -DE/DX = 0.0 ! ! D31 D(3,4,5,16) -69.7456 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -70.7993 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) 54.052 -DE/DX = 0.0 ! ! D34 D(10,4,5,16) 167.3961 -DE/DX = 0.0 ! ! D35 D(15,4,5,6) 174.9947 -DE/DX = 0.0 ! ! D36 D(15,4,5,11) -60.154 -DE/DX = 0.0 ! ! D37 D(15,4,5,16) 53.1902 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -59.6254 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 109.9261 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -170.257 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) -0.7055 -DE/DX = 0.0 ! ! D42 D(16,5,6,1) 33.4715 -DE/DX = 0.0 ! ! D43 D(16,5,6,12) -156.977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C6H10|CD2413|20-Feb-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.259568,0.706551,-0.285079|C,-0.378395,1.4103 97,0.509849|C,1.456919,0.689771,-0.254107|C,1.455922,-0.691974,-0.2539 39|C,-0.380884,-1.409974,0.509684|C,-1.260793,-0.704469,-0.285164|H,-1 .845066,1.224428,-1.044279|H,-0.2637,2.480716,0.401174|H,1.293694,1.24 2007,-1.171719|H,1.291889,-1.244244,-1.171375|H,-0.268042,-2.480465,0. 400812|H,-1.847215,-1.221227,-1.044417|H,-0.063378,1.040005,1.48044|H, 1.984848,1.245627,0.510594|H,1.982854,-1.248388,0.511032|H,-0.06509,-1 .040268,1.480272||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD =1.725e-010|RMSF=1.626e-005|ZeroPoint=0.1292319|Thermal=0.1356501|Dipo 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SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 23:35:04 2017.