Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4516. 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 06-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\2mol_TSPM6_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 -1.64087 0.51084 0. H -2.1678 -0.04579 0.76482 H -1.47672 -0.04125 -0.91753 C -1.6422 1.89258 0.00002 H -1.47917 2.44502 -0.91751 H -2.1703 2.44815 0.76481 C 0.19316 2.61357 0.76376 H -0.12188 2.24326 1.73437 H 0.07839 3.68387 0.65494 C 1.07445 1.90977 -0.03106 H 1.66008 2.42767 -0.79014 C 1.07587 0.49866 -0.03108 H 1.66258 -0.01803 -0.79015 C 0.196 -0.20694 0.76369 H -0.11993 0.16269 1.73425 H 0.08337 -1.27746 0.65479 Add virtual bond connecting atoms C7 and C4 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,7) 2.1146 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2047 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9029 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 89.6066 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.649 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.0729 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8911 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6495 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9015 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 109.8842 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2021 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 90.081 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 89.6145 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 87.406 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 102.0577 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 99.9276 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3655 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.7638 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9587 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 120.1411 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7127 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.3419 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 118.3413 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 120.7138 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.1407 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 99.9219 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 87.3926 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 102.0669 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.7668 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.9583 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3668 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5155 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0068 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 102.0063 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0034 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.512 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -102.4748 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 102.4758 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -102.0156 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) -0.0024 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -175.0039 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -53.1979 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 60.1468 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 70.7913 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -167.4027 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -54.0579 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -52.0682 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 69.7378 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -176.9174 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) -69.7315 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) 176.9226 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) 52.0741 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) 167.4066 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) 54.0606 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) -70.7878 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) 53.2044 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -60.1415 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) 175.01 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) 109.9281 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) -59.6322 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -156.9577 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) 33.482 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -0.6998 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -170.2601 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 169.7459 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) 0.0012 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.0017 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -169.7431 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,1) 59.6208 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) -33.4744 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) 170.2559 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -109.9399 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 156.9648 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 0.6951 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 -1.640867 0.510836 0.000000 2 1 0 -2.167796 -0.045785 0.764822 3 1 0 -1.476720 -0.041252 -0.917527 4 6 0 -1.642196 1.892585 0.000017 5 1 0 -1.479166 2.445021 -0.917505 6 1 0 -2.170300 2.448155 0.764810 7 6 0 0.193155 2.613566 0.763761 8 1 0 -0.121884 2.243261 1.734368 9 1 0 0.078391 3.683869 0.654944 10 6 0 1.074452 1.909768 -0.031063 11 1 0 1.660083 2.427667 -0.790137 12 6 0 1.075874 0.498660 -0.031078 13 1 0 1.662575 -0.018033 -0.790153 14 6 0 0.196002 -0.206944 0.763693 15 1 0 -0.119931 0.162693 1.734249 16 1 0 0.083369 -1.277460 0.654786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082790 0.000000 3 H 1.083329 1.818765 0.000000 4 C 1.381750 2.149060 2.146857 0.000000 5 H 2.146866 3.083594 2.486274 1.083333 0.000000 6 H 2.149055 2.493941 3.083579 1.082802 1.818752 7 C 2.892826 3.556155 3.558549 2.114623 2.377335 8 H 2.883858 3.219551 3.753282 2.332873 2.985859 9 H 3.667825 4.355198 4.332154 2.568666 2.536400 10 C 3.054658 3.869082 3.331783 2.716880 2.755583 11 H 3.898054 4.815446 3.993911 3.437398 3.141880 12 C 2.716946 3.383973 2.755546 3.054816 3.332012 13 H 3.437553 4.134061 3.141964 3.898248 3.994170 14 C 2.114834 2.369286 2.377384 2.893129 3.558867 15 H 2.332824 2.275303 2.985697 2.883986 3.753444 16 H 2.568995 2.568438 2.536584 3.668172 4.332491 6 7 8 9 10 6 H 0.000000 7 C 2.369236 0.000000 8 H 2.275529 1.085566 0.000000 9 H 2.568204 1.081924 1.811248 0.000000 10 C 3.384035 1.379769 2.158514 2.147132 0.000000 11 H 4.134019 2.145002 3.095567 2.483556 1.089668 12 C 3.869317 2.425652 2.755913 3.407514 1.411109 13 H 4.815696 3.391041 3.830268 4.278086 2.153723 14 C 3.556534 2.820511 2.654575 3.894109 2.425651 15 H 3.219808 2.654552 2.080569 3.688212 2.755930 16 H 4.355610 3.894100 3.688238 4.961331 3.407500 11 12 13 14 15 11 H 0.000000 12 C 2.153727 0.000000 13 H 2.445701 1.089672 0.000000 14 C 3.391032 1.379751 2.144985 0.000000 15 H 3.830285 2.158519 3.095577 1.085552 0.000000 16 H 4.278060 2.147109 2.483525 1.081920 1.811246 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 -1.455806 -0.692183 -0.254014 2 1 0 -1.982735 -1.248804 0.510808 3 1 0 -1.291659 -1.244272 -1.171541 4 6 0 -1.457133 0.689566 -0.253997 5 1 0 -1.294103 1.242001 -1.171519 6 1 0 -1.985237 1.245136 0.510796 7 6 0 0.378219 1.410545 0.509747 8 1 0 0.063179 1.040240 1.480354 9 1 0 0.263456 2.480848 0.400930 10 6 0 1.259515 0.706746 -0.285077 11 1 0 1.845146 1.224644 -1.044151 12 6 0 1.260935 -0.704362 -0.285092 13 1 0 1.847636 -1.221056 -1.044167 14 6 0 0.381063 -1.409965 0.509679 15 1 0 0.065130 -1.040328 1.480235 16 1 0 0.268429 -2.480481 0.400772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991591 3.8661868 2.4556509 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.751073822288 -1.308037064983 -0.480016606352 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.746826414972 -2.359897281795 0.965287514054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.440882029076 -2.351332508031 -2.213891355880 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.753582559515 1.303090132010 -0.479984481008 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.445499425066 2.347042558349 -2.213849781905 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 H6 Shell 6 S 6 bf 12 - 12 -3.751553400047 2.352966314960 0.965264837340 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 C7 Shell 7 SP 6 bf 13 - 16 0.714729601624 2.665543170971 0.963282514627 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 H8 Shell 8 S 6 bf 17 - 17 0.119391444494 1.965768752940 2.797463927289 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 18 - 18 0.497859169950 4.688122945161 0.757648186025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 19 - 22 2.380138193620 1.335555970389 -0.538717169218 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 H11 Shell 11 S 6 bf 23 - 23 3.486821413845 2.314242096804 -1.973159143812 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 C12 Shell 12 SP 6 bf 24 - 27 2.382822617821 -1.331051696321 -0.538745515110 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 H13 Shell 13 S 6 bf 28 - 28 3.491525816777 -2.307461111278 -1.973189379430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.720104122550 -2.664448289673 0.963154013250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.123078000852 -1.965934971732 2.797239049879 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 0.507256500368 -4.687430129737 0.757349609296 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 144.0469404188 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=895192. 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) = 0.112860182434 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=2.65D-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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27703 0.50615 -0.11950 -0.12802 -0.40900 2 1PX 0.04586 -0.04500 -0.03288 0.05746 0.03667 3 1PY 0.06290 0.14400 0.08509 -0.08307 0.27847 4 1PZ 0.01256 -0.00510 -0.01092 0.06219 0.00319 5 2 H 1S 0.11321 0.21066 -0.07939 -0.01905 -0.28971 6 3 H 1S 0.11892 0.19661 -0.08213 -0.05943 -0.27195 7 4 C 1S 0.27704 0.50622 0.11919 -0.12797 0.40901 8 1PX 0.04599 -0.04471 0.03276 0.05730 -0.03723 9 1PY -0.06281 -0.14404 0.08524 0.08321 0.27840 10 1PZ 0.01256 -0.00510 0.01093 0.06220 -0.00320 11 5 H 1S 0.11892 0.19666 0.08201 -0.05940 0.27196 12 6 H 1S 0.11321 0.21071 0.07926 -0.01903 0.28971 13 7 C 1S 0.34937 -0.08917 0.47060 0.36867 -0.04135 14 1PX 0.04157 -0.11787 0.05605 -0.05856 -0.16480 15 1PY -0.09841 0.03970 0.01118 0.08489 0.02293 16 1PZ -0.05785 0.03545 -0.05757 0.12103 0.05066 17 8 H 1S 0.16153 -0.00771 0.17524 0.23629 0.03393 18 9 H 1S 0.12146 -0.01622 0.22681 0.21652 0.00737 19 10 C 1S 0.42077 -0.30393 0.28792 -0.26963 -0.18318 20 1PX -0.08911 -0.01594 -0.08331 -0.15009 -0.01589 21 1PY -0.06860 0.06948 0.20455 0.20379 -0.12115 22 1PZ 0.05900 -0.01160 0.06470 0.17739 -0.00873 23 11 H 1S 0.13872 -0.12358 0.13523 -0.18306 -0.11908 24 12 C 1S 0.42077 -0.30410 -0.28776 -0.26961 0.18320 25 1PX -0.08925 -0.01575 0.08291 -0.14968 0.01616 26 1PY 0.06842 -0.06939 0.20476 -0.20411 -0.12113 27 1PZ 0.05900 -0.01164 -0.06469 0.17738 0.00869 28 13 H 1S 0.13872 -0.12366 -0.13515 -0.18305 0.11912 29 14 C 1S 0.34935 -0.08947 -0.47056 0.36868 0.04132 30 1PX 0.04138 -0.11780 -0.05601 -0.05839 0.16475 31 1PY 0.09850 -0.03993 0.01107 -0.08501 0.02322 32 1PZ -0.05784 0.03549 0.05756 0.12102 -0.05070 33 15 H 1S 0.16152 -0.00780 -0.17524 0.23629 -0.03399 34 16 H 1S 0.12144 -0.01636 -0.22680 0.21652 -0.00734 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S -0.14378 0.01038 -0.00305 -0.02075 0.02206 2 1PX 0.03174 -0.00553 -0.20015 0.11001 0.11518 3 1PY 0.09368 -0.09575 -0.04486 -0.19069 0.56150 4 1PZ 0.04969 -0.13628 0.42619 -0.22204 -0.02993 5 2 H 1S -0.07766 -0.02114 0.28216 -0.07456 -0.25523 6 3 H 1S -0.12471 0.11916 -0.24209 0.19874 -0.17005 7 4 C 1S 0.14379 0.01030 -0.00305 -0.02074 0.02210 8 1PX -0.03193 -0.00569 -0.20024 0.10963 0.11627 9 1PY 0.09363 0.09569 0.04446 0.19092 -0.56127 10 1PZ -0.04975 -0.13626 0.42618 -0.22203 -0.02986 11 5 H 1S 0.12475 0.11910 -0.24208 0.19874 -0.17009 12 6 H 1S 0.07764 -0.02119 0.28216 -0.07456 -0.25518 13 7 C 1S -0.23980 0.06012 -0.00923 -0.00422 0.02881 14 1PX 0.15000 0.01513 -0.08320 -0.24093 -0.00975 15 1PY -0.11900 0.34625 0.09863 0.04797 0.04868 16 1PZ -0.25305 -0.15534 0.15882 0.30683 0.14795 17 8 H 1S -0.24394 -0.14804 0.10462 0.23684 0.10543 18 9 H 1S -0.18740 0.26315 0.05770 0.03530 0.03364 19 10 C 1S 0.28061 0.00136 0.02507 -0.01991 -0.01973 20 1PX 0.07029 0.12993 0.20769 0.18678 0.14012 21 1PY 0.16672 0.29736 -0.03780 -0.28592 0.05543 22 1PZ -0.11742 -0.23165 -0.13232 -0.16010 -0.07073 23 11 H 1S 0.25963 0.24391 0.13831 0.04720 0.10216 24 12 C 1S -0.28060 0.00138 0.02505 -0.01988 -0.01982 25 1PX -0.07062 0.13053 0.20760 0.18620 0.14043 26 1PY 0.16654 -0.29710 0.03823 0.28629 -0.05515 27 1PZ 0.11739 -0.23167 -0.13231 -0.16008 -0.07098 28 13 H 1S -0.25960 0.24393 0.13829 0.04722 0.10232 29 14 C 1S 0.23981 0.06008 -0.00922 -0.00422 0.02875 30 1PX -0.14979 0.01583 -0.08302 -0.24085 -0.00975 31 1PY -0.11935 -0.34620 -0.09881 -0.04837 -0.04941 32 1PZ 0.25301 -0.15539 0.15882 0.30684 0.14777 33 15 H 1S 0.24392 -0.14807 0.10464 0.23688 0.10515 34 16 H 1S 0.18743 0.26312 0.05771 0.03523 0.03414 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.02237 0.01004 -0.00107 0.00358 -0.00034 2 1PX -0.00017 -0.30299 -0.11962 -0.16853 0.15851 3 1PY -0.00313 -0.03444 0.00166 0.10849 0.00112 4 1PZ 0.04546 -0.18995 0.26949 -0.04929 -0.37580 5 2 H 1S 0.03479 0.02465 0.20546 -0.00885 -0.28240 6 3 H 1S -0.02460 0.09200 -0.19962 -0.03131 0.27945 7 4 C 1S -0.02235 0.01003 0.00111 0.00356 0.00033 8 1PX 0.00038 -0.30350 0.11866 -0.16833 -0.15853 9 1PY -0.00394 0.03386 0.00201 -0.10882 0.00081 10 1PZ -0.04546 -0.18910 -0.27011 -0.04927 0.37581 11 5 H 1S 0.02433 0.09137 0.19991 -0.03133 -0.27945 12 6 H 1S -0.03515 0.02535 -0.20538 -0.00883 0.28241 13 7 C 1S -0.05072 -0.00712 0.05267 0.00573 0.01051 14 1PX -0.08798 0.31281 0.11433 0.07396 0.10590 15 1PY 0.48462 -0.04605 0.01142 0.33001 0.05697 16 1PZ -0.11754 0.22678 -0.29435 -0.03739 -0.23674 17 8 H 1S -0.18663 0.09162 -0.20031 -0.15853 -0.18448 18 9 H 1S 0.34736 -0.08504 0.05364 0.26972 0.06253 19 10 C 1S -0.06368 0.02320 -0.06554 0.04696 -0.02028 20 1PX 0.14285 0.28489 -0.25066 0.04274 -0.14715 21 1PY 0.00428 0.18519 -0.02530 -0.38702 0.00528 22 1PZ -0.20139 0.27582 0.20716 0.19847 0.13754 23 11 H 1S 0.12702 0.05495 -0.27251 -0.22251 -0.16186 24 12 C 1S 0.06366 0.02297 0.06561 0.04697 0.02028 25 1PX -0.14270 0.28438 0.25170 0.04201 0.14715 26 1PY 0.00384 -0.18453 -0.02551 0.38710 0.00548 27 1PZ 0.20130 0.27652 -0.20623 0.19842 -0.13754 28 13 H 1S -0.12687 0.05401 0.27275 -0.22244 0.16192 29 14 C 1S 0.05075 -0.00692 -0.05270 0.00573 -0.01050 30 1PX 0.08702 0.31304 -0.11330 0.07455 -0.10601 31 1PY 0.48475 0.04667 0.01139 -0.32980 0.05682 32 1PZ 0.11772 0.22575 0.29511 -0.03731 0.23675 33 15 H 1S 0.18674 0.09091 0.20064 -0.15845 0.18451 34 16 H 1S -0.34734 -0.08489 -0.05398 0.26966 -0.06259 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02605 0.07495 0.04542 -0.07007 0.05847 2 1PX -0.21481 0.47886 0.21462 -0.48707 0.34850 3 1PY -0.02360 -0.09939 -0.04200 0.06978 -0.05598 4 1PZ -0.10772 0.18648 0.09103 -0.19691 0.14643 5 2 H 1S 0.05226 0.00974 0.04850 0.04309 0.00079 6 3 H 1S 0.07582 0.02301 0.04271 0.03132 -0.00196 7 4 C 1S -0.02506 0.07530 0.04529 0.07017 -0.05850 8 1PX 0.22113 0.47574 0.21361 0.48726 -0.34846 9 1PY -0.02180 0.10062 0.04231 0.07081 -0.05666 10 1PZ 0.11015 0.18505 0.09066 0.19706 -0.14648 11 5 H 1S -0.07550 0.02399 0.04277 -0.03125 0.00195 12 6 H 1S -0.05213 0.01043 0.04859 -0.04303 -0.00080 13 7 C 1S 0.05724 -0.04486 -0.08129 -0.01828 0.04927 14 1PX -0.46758 0.03827 0.47968 -0.02982 -0.34793 15 1PY -0.16028 0.03933 0.14517 0.00651 -0.09858 16 1PZ -0.26462 -0.04076 0.28361 -0.02127 -0.17992 17 8 H 1S 0.00597 -0.09709 0.01209 -0.07275 -0.01734 18 9 H 1S -0.04127 0.00898 0.00709 -0.00187 0.02130 19 10 C 1S 0.00053 0.00637 -0.00426 0.01677 0.05368 20 1PX -0.20426 0.34316 -0.22911 0.34344 0.30370 21 1PY -0.03535 0.02242 -0.04759 0.00959 0.00319 22 1PZ -0.25214 0.29832 -0.20924 0.29232 0.29854 23 11 H 1S 0.05369 -0.00700 -0.03355 -0.01101 -0.00100 24 12 C 1S -0.00044 0.00637 -0.00424 -0.01678 -0.05368 25 1PX 0.20890 0.34042 -0.22869 -0.34383 -0.30368 26 1PY -0.03521 -0.02126 0.04712 0.00898 0.00258 27 1PZ 0.25611 0.29494 -0.20882 -0.29268 -0.29852 28 13 H 1S -0.05379 -0.00630 -0.03356 0.01095 0.00101 29 14 C 1S -0.05782 -0.04408 -0.08130 0.01814 -0.04923 30 1PX 0.46841 0.03218 0.47995 0.03064 0.34802 31 1PY -0.15988 -0.03717 -0.14425 0.00633 -0.09786 32 1PZ 0.26413 -0.04426 0.28364 0.02178 0.17988 33 15 H 1S -0.00727 -0.09700 0.01196 0.07276 0.01733 34 16 H 1S 0.04138 0.00847 0.00709 0.00184 -0.02128 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.01088 0.00309 0.20520 -0.02459 0.01623 2 1PX 0.00021 0.01142 0.06728 0.17222 0.00050 3 1PY 0.02358 -0.00185 0.62751 0.02249 -0.01614 4 1PZ 0.00050 -0.00453 0.02669 -0.39924 -0.04768 5 2 H 1S 0.00907 0.00537 0.16479 0.41265 0.02796 6 3 H 1S 0.00329 -0.00747 0.16726 -0.36543 -0.06331 7 4 C 1S -0.01087 0.00309 -0.20510 -0.02526 0.01616 8 1PX -0.00027 0.01143 -0.06906 0.17210 0.00048 9 1PY 0.02359 0.00187 0.62746 -0.02011 0.01626 10 1PZ -0.00049 -0.00453 -0.02537 -0.39940 -0.04770 11 5 H 1S -0.00329 -0.00746 -0.16609 -0.36604 -0.06332 12 6 H 1S -0.00909 0.00537 -0.16616 0.41218 0.02797 13 7 C 1S -0.03956 -0.14402 0.02921 -0.01861 0.14535 14 1PX -0.13029 -0.22028 0.00107 -0.00923 0.10980 15 1PY 0.22580 0.08901 0.00190 0.03996 -0.40391 16 1PZ 0.02705 0.31195 0.00553 -0.01829 0.07991 17 8 H 1S 0.07517 -0.20592 -0.01957 0.03859 -0.28606 18 9 H 1S -0.24692 0.04562 -0.02655 -0.02828 0.29826 19 10 C 1S -0.14340 0.07218 0.00622 0.02408 -0.24199 20 1PX -0.05775 -0.29675 -0.00659 -0.00119 0.07245 21 1PY 0.56918 0.06190 -0.03704 0.01717 -0.15060 22 1PZ 0.04741 0.29520 -0.00634 0.00457 -0.06973 23 11 H 1S -0.11073 0.31076 0.01453 -0.02073 0.16607 24 12 C 1S 0.14343 0.07208 -0.00626 0.02409 -0.24199 25 1PX 0.05653 -0.29661 0.00665 -0.00115 0.07214 26 1PY 0.56928 -0.06261 -0.03700 -0.01728 0.15080 27 1PZ -0.04733 0.29518 0.00634 0.00460 -0.06970 28 13 H 1S 0.11079 0.31076 -0.01448 -0.02079 0.16610 29 14 C 1S 0.03953 -0.14399 -0.02919 -0.01872 0.14535 30 1PX 0.12978 -0.22011 -0.00107 -0.00916 0.10898 31 1PY 0.22602 -0.08952 0.00197 -0.03997 0.40410 32 1PZ -0.02697 0.31187 -0.00550 -0.01830 0.07989 33 15 H 1S -0.07520 -0.20586 0.01952 0.03864 -0.28602 34 16 H 1S 0.24692 0.04553 0.02661 -0.02818 0.29825 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.00713 0.08893 0.09918 -0.47076 0.02679 2 1PX -0.01919 -0.03851 -0.02242 0.13202 0.00494 3 1PY 0.00765 0.02375 -0.06793 -0.03100 0.04025 4 1PZ -0.00277 0.01453 -0.01956 -0.06236 -0.02916 5 2 H 1S -0.00309 -0.07163 -0.07820 0.40771 0.02325 6 3 H 1S -0.00440 -0.03592 -0.10350 0.25295 -0.01888 7 4 C 1S -0.00714 -0.08897 0.09922 0.47083 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0.12648 0.00462 -0.04619 -0.02334 15 1PY 0.14317 -0.02438 -0.01129 -0.08964 16 1PZ -0.22869 0.01048 0.05693 0.17356 17 8 H 1S 0.17197 -0.01606 -0.12842 -0.38428 18 9 H 1S -0.19897 0.02434 -0.06174 -0.10416 19 10 C 1S -0.29829 -0.01262 0.01761 0.06276 20 1PX -0.06782 0.01031 0.03857 0.19791 21 1PY -0.24339 0.02374 0.01498 0.05227 22 1PZ 0.12820 -0.01401 -0.02872 -0.26129 23 11 H 1S 0.39639 -0.01097 -0.05141 -0.28376 24 12 C 1S -0.29812 0.01268 0.01751 -0.06274 25 1PX -0.06832 -0.01029 0.03848 -0.19805 26 1PY 0.24352 0.02367 -0.01492 0.05185 27 1PZ 0.12822 0.01396 -0.02857 0.26131 28 13 H 1S 0.39639 0.01087 -0.05120 0.28376 29 14 C 1S 0.09248 -0.00108 0.10162 -0.31174 30 1PX 0.12678 -0.00466 -0.04619 0.02358 31 1PY -0.14325 -0.02437 0.01123 -0.08961 32 1PZ -0.22879 -0.01036 0.05687 -0.17362 33 15 H 1S 0.17206 0.01584 -0.12826 0.38444 34 16 H 1S -0.19937 -0.02443 -0.06160 0.10423 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01106 1.02283 3 1PY -0.05839 0.00965 1.02277 4 1PZ 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0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07114 17 8 H 1S 0.00000 0.85080 18 9 H 1S 0.00000 0.00000 0.86534 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00952 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.99314 22 1PZ 0.00000 1.05071 23 11 H 1S 0.00000 0.00000 0.86249 24 12 C 1S 0.00000 0.00000 0.00000 1.10056 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00960 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.99303 27 1PZ 0.00000 1.05069 28 13 H 1S 0.00000 0.00000 0.86250 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98521 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08812 32 1PZ 0.00000 1.07117 33 15 H 1S 0.00000 0.00000 0.85079 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02283 3 1PY 1.02277 4 1PZ 1.11572 5 2 H 1S 0.86255 6 3 H 1S 0.85615 7 4 C 1S 1.11900 8 1PX 1.02286 9 1PY 1.02274 10 1PZ 1.11572 11 5 H 1S 0.85615 12 6 H 1S 0.86255 13 7 C 1S 1.12397 14 1PX 0.98516 15 1PY 1.08813 16 1PZ 1.07114 17 8 H 1S 0.85080 18 9 H 1S 0.86534 19 10 C 1S 1.10056 20 1PX 1.00952 21 1PY 0.99314 22 1PZ 1.05071 23 11 H 1S 0.86249 24 12 C 1S 1.10056 25 1PX 1.00960 26 1PY 0.99303 27 1PZ 1.05069 28 13 H 1S 0.86250 29 14 C 1S 1.12397 30 1PX 0.98521 31 1PY 1.08812 32 1PZ 1.07117 33 15 H 1S 0.85079 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280325 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280328 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856146 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268406 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850799 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153936 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153872 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862500 0.000000 0.000000 0.000000 14 C 0.000000 4.268471 0.000000 0.000000 15 H 0.000000 0.000000 0.850791 0.000000 16 H 0.000000 0.000000 0.000000 0.865338 Mulliken charges: 1 1 C -0.280325 2 H 0.137448 3 H 0.143855 4 C -0.280328 5 H 0.143854 6 H 0.137449 7 C -0.268406 8 H 0.149201 9 H 0.134656 10 C -0.153936 11 H 0.137505 12 C -0.153872 13 H 0.137500 14 C -0.268471 15 H 0.149209 16 H 0.134662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000977 4 C 0.000975 7 C 0.015451 10 C -0.016431 12 C -0.016372 14 C 0.015400 APT charges: 1 1 C -0.280325 2 H 0.137448 3 H 0.143855 4 C -0.280328 5 H 0.143854 6 H 0.137449 7 C -0.268406 8 H 0.149201 9 H 0.134656 10 C -0.153936 11 H 0.137505 12 C -0.153872 13 H 0.137500 14 C -0.268471 15 H 0.149209 16 H 0.134662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000977 4 C 0.000975 7 C 0.015451 10 C -0.016431 12 C -0.016372 14 C 0.015400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0004 Z= 0.1477 Tot= 0.5519 N-N= 1.440469404188D+02 E-N=-2.461438587546D+02 KE=-2.102707570616D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057659 -1.075205 2 O -0.952672 -0.971437 3 O -0.926218 -0.941262 4 O -0.805962 -0.818323 5 O -0.751844 -0.777570 6 O -0.656493 -0.680201 7 O -0.619262 -0.613089 8 O -0.588255 -0.586489 9 O -0.530475 -0.499586 10 O -0.512345 -0.489807 11 O -0.501746 -0.505152 12 O -0.462292 -0.453824 13 O -0.461047 -0.480586 14 O -0.440216 -0.447707 15 O -0.429248 -0.457709 16 O -0.327550 -0.360861 17 O -0.325329 -0.354729 18 V 0.017323 -0.260069 19 V 0.030665 -0.254565 20 V 0.098262 -0.218327 21 V 0.184947 -0.168041 22 V 0.193659 -0.188136 23 V 0.209700 -0.151705 24 V 0.210097 -0.237065 25 V 0.216294 -0.211594 26 V 0.218230 -0.178885 27 V 0.224918 -0.243709 28 V 0.229014 -0.244548 29 V 0.234958 -0.245855 30 V 0.238252 -0.189015 31 V 0.239729 -0.207080 32 V 0.244455 -0.201746 33 V 0.244616 -0.228606 34 V 0.249277 -0.209639 Total kinetic energy from orbitals=-2.102707570616D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.008 60.149 -7.643 -0.008 24.972 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 -0.000003910 -0.000012217 -0.000004271 2 1 -0.000001534 -0.000000524 0.000001922 3 1 0.000002864 -0.000002099 0.000000913 4 6 0.000002551 0.000008020 0.000004533 5 1 0.000003539 -0.000000144 0.000000242 6 1 0.000002333 -0.000000974 0.000001542 7 6 -0.000004389 0.000005372 0.000003684 8 1 -0.000003072 -0.000000513 -0.000004131 9 1 0.000002441 0.000000419 0.000000460 10 6 0.000002392 -0.000003577 -0.000002197 11 1 0.000000135 -0.000000098 -0.000000183 12 6 0.000005899 0.000008238 -0.000008142 13 1 0.000000175 0.000000401 -0.000000401 14 6 -0.000007598 -0.000002734 0.000003911 15 1 -0.000000020 0.000000522 0.000001587 16 1 -0.000001806 -0.000000092 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012217 RMS 0.000003791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012215 RMS 0.000002421 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 --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56163 Eigenvalues --- 0.56705 0.64386 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R12 D5 1 0.59269 0.59263 -0.16021 0.15735 0.15619 D1 D31 D39 R10 R14 1 -0.15618 -0.13973 0.13972 -0.13640 -0.13638 RFO step: Lambda0=3.824306774D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R2 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R4 3.99646 0.00000 0.00000 -0.00020 -0.00020 3.99626 R5 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R6 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 3.99606 0.00000 0.00000 0.00020 0.00020 3.99626 R8 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R9 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R10 2.60738 0.00000 0.00000 -0.00001 -0.00001 2.60738 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R13 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R14 2.60735 0.00001 0.00000 0.00003 0.00003 2.60738 R15 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R16 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A2 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A3 1.56393 0.00000 0.00000 0.00008 0.00008 1.56401 A4 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A5 1.57207 0.00000 0.00000 0.00002 0.00002 1.57209 A6 1.91796 -0.00001 0.00000 -0.00006 -0.00006 1.91790 A7 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A8 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A9 1.91784 0.00001 0.00000 0.00006 0.00006 1.91790 A10 1.99320 0.00000 0.00000 0.00004 0.00004 1.99325 A11 1.57221 0.00000 0.00000 -0.00012 -0.00012 1.57209 A12 1.56407 0.00000 0.00000 -0.00006 -0.00006 1.56401 A13 1.52552 0.00000 0.00000 -0.00015 -0.00015 1.52537 A14 1.78124 0.00000 0.00000 0.00010 0.00010 1.78134 A15 1.74407 0.00000 0.00000 -0.00006 -0.00006 1.74401 A16 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A17 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A18 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A19 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A20 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A22 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A23 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A24 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A25 1.74397 0.00000 0.00000 0.00004 0.00004 1.74401 A26 1.52529 0.00000 0.00000 0.00008 0.00008 1.52537 A27 1.78140 0.00000 0.00000 -0.00006 -0.00006 1.78134 A28 2.12523 0.00000 0.00000 -0.00003 -0.00003 2.12521 A29 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A30 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 -2.71426 0.00000 0.00000 -0.00003 -0.00003 -2.71429 D2 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D3 1.78035 0.00000 0.00000 0.00008 0.00008 1.78043 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 2.71420 0.00000 0.00000 0.00009 0.00009 2.71429 D6 -1.78852 0.00000 0.00000 0.00005 0.00005 -1.78847 D7 1.78854 0.00000 0.00000 -0.00007 -0.00007 1.78847 D8 -1.78051 0.00000 0.00000 0.00008 0.00008 -1.78043 D9 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D10 -3.05440 0.00000 0.00000 -0.00005 -0.00005 -3.05445 D11 -0.92848 0.00000 0.00000 -0.00006 -0.00006 -0.92854 D12 1.04976 0.00000 0.00000 -0.00005 -0.00005 1.04971 D13 1.23554 0.00000 0.00000 -0.00005 -0.00005 1.23549 D14 -2.92173 0.00000 0.00000 -0.00006 -0.00006 -2.92179 D15 -0.94349 0.00000 0.00000 -0.00005 -0.00005 -0.94354 D16 -0.90876 0.00000 0.00000 -0.00006 -0.00006 -0.90882 D17 1.21715 0.00000 0.00000 -0.00007 -0.00007 1.21709 D18 -3.08779 0.00000 0.00000 -0.00006 -0.00006 -3.08785 D19 -1.21704 0.00000 0.00000 -0.00004 -0.00004 -1.21709 D20 3.08788 0.00000 0.00000 -0.00003 -0.00003 3.08785 D21 0.90886 0.00000 0.00000 -0.00004 -0.00004 0.90882 D22 2.92180 0.00000 0.00000 -0.00001 -0.00001 2.92179 D23 0.94354 0.00000 0.00000 0.00000 0.00000 0.94354 D24 -1.23548 0.00000 0.00000 -0.00001 -0.00001 -1.23549 D25 0.92859 0.00000 0.00000 -0.00005 -0.00005 0.92854 D26 -1.04967 0.00000 0.00000 -0.00004 -0.00004 -1.04971 D27 3.05450 0.00000 0.00000 -0.00006 -0.00006 3.05445 D28 1.91861 0.00000 0.00000 0.00011 0.00011 1.91871 D29 -1.04078 0.00000 0.00000 0.00009 0.00009 -1.04069 D30 -2.73943 0.00000 0.00000 -0.00010 -0.00010 -2.73953 D31 0.58437 0.00000 0.00000 -0.00012 -0.00012 0.58425 D32 -0.01221 0.00000 0.00000 0.00002 0.00002 -0.01219 D33 -2.97160 0.00000 0.00000 0.00001 0.00001 -2.97159 D34 2.96263 0.00000 0.00000 -0.00001 -0.00001 2.96261 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D37 -2.96258 0.00000 0.00000 -0.00004 -0.00004 -2.96261 D38 1.04058 0.00000 0.00000 0.00011 0.00011 1.04069 D39 -0.58424 0.00000 0.00000 -0.00001 -0.00001 -0.58425 D40 2.97153 0.00000 0.00000 0.00007 0.00007 2.97159 D41 -1.91881 0.00000 0.00000 0.00010 0.00010 -1.91871 D42 2.73955 0.00000 0.00000 -0.00002 -0.00002 2.73953 D43 0.01213 0.00000 0.00000 0.00006 0.00006 0.01219 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.752385D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1146 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2047 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9029 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.6066 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.649 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.0729 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8911 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6495 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9015 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.8842 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2021 -DE/DX = 0.0 ! ! A11 A(5,4,7) 90.081 -DE/DX = 0.0 ! ! A12 A(6,4,7) 89.6145 -DE/DX = 0.0 ! ! A13 A(4,7,8) 87.406 -DE/DX = 0.0 ! ! A14 A(4,7,9) 102.0577 -DE/DX = 0.0 ! ! A15 A(4,7,10) 99.9276 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3655 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.7638 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9587 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1411 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7127 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3419 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3413 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.7138 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1407 -DE/DX = 0.0 ! ! A25 A(1,14,12) 99.9219 -DE/DX = 0.0 ! ! A26 A(1,14,15) 87.3926 -DE/DX = 0.0 ! ! A27 A(1,14,16) 102.0669 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.7668 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.9583 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3668 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5155 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0068 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 102.0063 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0034 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.512 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -102.4748 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 102.4758 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -102.0156 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) -0.0024 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -175.0039 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -53.1979 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 60.1468 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 70.7913 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -167.4027 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -54.0579 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -52.0682 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 69.7378 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -176.9174 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -69.7315 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 176.9226 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) 52.0741 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 167.4066 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 54.0606 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -70.7878 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) 53.2044 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -60.1415 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 175.01 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) 109.9281 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) -59.6322 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -156.9577 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 33.482 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -0.6998 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -170.2601 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 169.7459 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 0.0012 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0017 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -169.7431 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 59.6208 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -33.4744 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 170.2559 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -109.9399 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 156.9648 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 0.6951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.640867 0.510836 0.000000 2 1 0 -2.167796 -0.045785 0.764822 3 1 0 -1.476720 -0.041252 -0.917527 4 6 0 -1.642196 1.892585 0.000017 5 1 0 -1.479166 2.445021 -0.917505 6 1 0 -2.170300 2.448155 0.764810 7 6 0 0.193155 2.613566 0.763761 8 1 0 -0.121884 2.243261 1.734368 9 1 0 0.078391 3.683869 0.654944 10 6 0 1.074452 1.909768 -0.031063 11 1 0 1.660083 2.427667 -0.790137 12 6 0 1.075874 0.498660 -0.031078 13 1 0 1.662575 -0.018033 -0.790153 14 6 0 0.196002 -0.206944 0.763693 15 1 0 -0.119931 0.162693 1.734249 16 1 0 0.083369 -1.277460 0.654786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082790 0.000000 3 H 1.083329 1.818765 0.000000 4 C 1.381750 2.149060 2.146857 0.000000 5 H 2.146866 3.083594 2.486274 1.083333 0.000000 6 H 2.149055 2.493941 3.083579 1.082802 1.818752 7 C 2.892826 3.556155 3.558549 2.114623 2.377335 8 H 2.883858 3.219551 3.753282 2.332873 2.985859 9 H 3.667825 4.355198 4.332154 2.568666 2.536400 10 C 3.054658 3.869082 3.331783 2.716880 2.755583 11 H 3.898054 4.815446 3.993911 3.437398 3.141880 12 C 2.716946 3.383973 2.755546 3.054816 3.332012 13 H 3.437553 4.134061 3.141964 3.898248 3.994170 14 C 2.114834 2.369286 2.377384 2.893129 3.558867 15 H 2.332824 2.275303 2.985697 2.883986 3.753444 16 H 2.568995 2.568438 2.536584 3.668172 4.332491 6 7 8 9 10 6 H 0.000000 7 C 2.369236 0.000000 8 H 2.275529 1.085566 0.000000 9 H 2.568204 1.081924 1.811248 0.000000 10 C 3.384035 1.379769 2.158514 2.147132 0.000000 11 H 4.134019 2.145002 3.095567 2.483556 1.089668 12 C 3.869317 2.425652 2.755913 3.407514 1.411109 13 H 4.815696 3.391041 3.830268 4.278086 2.153723 14 C 3.556534 2.820511 2.654575 3.894109 2.425651 15 H 3.219808 2.654552 2.080569 3.688212 2.755930 16 H 4.355610 3.894100 3.688238 4.961331 3.407500 11 12 13 14 15 11 H 0.000000 12 C 2.153727 0.000000 13 H 2.445701 1.089672 0.000000 14 C 3.391032 1.379751 2.144985 0.000000 15 H 3.830285 2.158519 3.095577 1.085552 0.000000 16 H 4.278060 2.147109 2.483525 1.081920 1.811246 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 -1.455806 -0.692183 -0.254014 2 1 0 -1.982735 -1.248804 0.510808 3 1 0 -1.291659 -1.244272 -1.171541 4 6 0 -1.457133 0.689566 -0.253997 5 1 0 -1.294103 1.242001 -1.171519 6 1 0 -1.985237 1.245136 0.510796 7 6 0 0.378219 1.410545 0.509747 8 1 0 0.063179 1.040240 1.480354 9 1 0 0.263456 2.480848 0.400930 10 6 0 1.259515 0.706746 -0.285077 11 1 0 1.845146 1.224644 -1.044151 12 6 0 1.260935 -0.704362 -0.285092 13 1 0 1.847636 -1.221056 -1.044167 14 6 0 0.381063 -1.409965 0.509679 15 1 0 0.065130 -1.040328 1.480235 16 1 0 0.268429 -2.480481 0.400772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991591 3.8661868 2.4556509 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C6H10|XP715|06-Mar-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral =grid=ultrafine pop=full||Title Card Required||0,1|C,-1.64086686,0.510 83591,0.|H,-2.16779586,-0.04578509,0.764822|H,-1.47671986,-0.04125209, -0.917527|C,-1.64219586,1.89258491,0.000017|H,-1.47916586,2.44502091,- 0.917505|H,-2.17029986,2.44815491,0.76481|C,0.19315514,2.61356591,0.76 3761|H,-0.12188386,2.24326091,1.734368|H,0.07839114,3.68386891,0.65494 4|C,1.07445214,1.90976791,-0.031063|H,1.66008314,2.42766691,-0.790137| C,1.07587414,0.49865991,-0.031078|H,1.66257514,-0.01803309,-0.790153|C ,0.19600214,-0.20694409,0.763693|H,-0.11993086,0.16269291,1.734249|H,0 .08336914,-1.27746009,0.654786||Version=EM64W-G09RevD.01|State=1-A|HF= 0.1128602|RMSD=7.309e-009|RMSF=3.791e-006|Dipole=-0.2091925,-0.0001463 ,0.0581289|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 19:05:56 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\2mol_TSPM6_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.64086686,0.51083591,0. H,0,-2.16779586,-0.04578509,0.764822 H,0,-1.47671986,-0.04125209,-0.917527 C,0,-1.64219586,1.89258491,0.000017 H,0,-1.47916586,2.44502091,-0.917505 H,0,-2.17029986,2.44815491,0.76481 C,0,0.19315514,2.61356591,0.763761 H,0,-0.12188386,2.24326091,1.734368 H,0,0.07839114,3.68386891,0.654944 C,0,1.07445214,1.90976791,-0.031063 H,0,1.66008314,2.42766691,-0.790137 C,0,1.07587414,0.49865991,-0.031078 H,0,1.66257514,-0.01803309,-0.790153 C,0,0.19600214,-0.20694409,0.763693 H,0,-0.11993086,0.16269291,1.734249 H,0,0.08336914,-1.27746009,0.654786 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,7) 2.1146 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2047 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9029 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 89.6066 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.649 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.0729 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8911 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6495 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9015 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 109.8842 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2021 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 90.081 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 89.6145 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 87.406 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 102.0577 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 99.9276 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3655 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.7638 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9587 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 120.1411 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7127 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.3419 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 118.3413 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 120.7138 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.1407 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 99.9219 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 87.3926 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 102.0669 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.7668 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.9583 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3668 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5155 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0068 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 102.0063 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0034 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.512 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -102.4748 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 102.4758 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -102.0156 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) -0.0024 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -175.0039 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -53.1979 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 60.1468 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 70.7913 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -167.4027 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -54.0579 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -52.0682 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 69.7378 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -176.9174 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) -69.7315 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) 176.9226 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) 52.0741 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) 167.4066 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) 54.0606 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) -70.7878 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) 53.2044 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -60.1415 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) 175.01 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) 109.9281 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) -59.6322 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -156.9577 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) 33.482 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -0.6998 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -170.2601 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 169.7459 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) 0.0012 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.0017 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -169.7431 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,1) 59.6208 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) -33.4744 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) 170.2559 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -109.9399 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 156.9648 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 0.6951 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 -1.640867 0.510836 0.000000 2 1 0 -2.167796 -0.045785 0.764822 3 1 0 -1.476720 -0.041252 -0.917527 4 6 0 -1.642196 1.892585 0.000017 5 1 0 -1.479166 2.445021 -0.917505 6 1 0 -2.170300 2.448155 0.764810 7 6 0 0.193155 2.613566 0.763761 8 1 0 -0.121884 2.243261 1.734368 9 1 0 0.078391 3.683869 0.654944 10 6 0 1.074452 1.909768 -0.031063 11 1 0 1.660083 2.427667 -0.790137 12 6 0 1.075874 0.498660 -0.031078 13 1 0 1.662575 -0.018033 -0.790153 14 6 0 0.196002 -0.206944 0.763693 15 1 0 -0.119931 0.162693 1.734249 16 1 0 0.083369 -1.277460 0.654786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082790 0.000000 3 H 1.083329 1.818765 0.000000 4 C 1.381750 2.149060 2.146857 0.000000 5 H 2.146866 3.083594 2.486274 1.083333 0.000000 6 H 2.149055 2.493941 3.083579 1.082802 1.818752 7 C 2.892826 3.556155 3.558549 2.114623 2.377335 8 H 2.883858 3.219551 3.753282 2.332873 2.985859 9 H 3.667825 4.355198 4.332154 2.568666 2.536400 10 C 3.054658 3.869082 3.331783 2.716880 2.755583 11 H 3.898054 4.815446 3.993911 3.437398 3.141880 12 C 2.716946 3.383973 2.755546 3.054816 3.332012 13 H 3.437553 4.134061 3.141964 3.898248 3.994170 14 C 2.114834 2.369286 2.377384 2.893129 3.558867 15 H 2.332824 2.275303 2.985697 2.883986 3.753444 16 H 2.568995 2.568438 2.536584 3.668172 4.332491 6 7 8 9 10 6 H 0.000000 7 C 2.369236 0.000000 8 H 2.275529 1.085566 0.000000 9 H 2.568204 1.081924 1.811248 0.000000 10 C 3.384035 1.379769 2.158514 2.147132 0.000000 11 H 4.134019 2.145002 3.095567 2.483556 1.089668 12 C 3.869317 2.425652 2.755913 3.407514 1.411109 13 H 4.815696 3.391041 3.830268 4.278086 2.153723 14 C 3.556534 2.820511 2.654575 3.894109 2.425651 15 H 3.219808 2.654552 2.080569 3.688212 2.755930 16 H 4.355610 3.894100 3.688238 4.961331 3.407500 11 12 13 14 15 11 H 0.000000 12 C 2.153727 0.000000 13 H 2.445701 1.089672 0.000000 14 C 3.391032 1.379751 2.144985 0.000000 15 H 3.830285 2.158519 3.095577 1.085552 0.000000 16 H 4.278060 2.147109 2.483525 1.081920 1.811246 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 -1.455806 -0.692183 -0.254014 2 1 0 -1.982735 -1.248804 0.510808 3 1 0 -1.291659 -1.244272 -1.171541 4 6 0 -1.457133 0.689566 -0.253997 5 1 0 -1.294103 1.242001 -1.171519 6 1 0 -1.985237 1.245136 0.510796 7 6 0 0.378219 1.410545 0.509747 8 1 0 0.063179 1.040240 1.480354 9 1 0 0.263456 2.480848 0.400930 10 6 0 1.259515 0.706746 -0.285077 11 1 0 1.845146 1.224644 -1.044151 12 6 0 1.260935 -0.704362 -0.285092 13 1 0 1.847636 -1.221056 -1.044167 14 6 0 0.381063 -1.409965 0.509679 15 1 0 0.065130 -1.040328 1.480235 16 1 0 0.268429 -2.480481 0.400772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991591 3.8661868 2.4556509 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.751073822288 -1.308037064983 -0.480016606352 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.746826414972 -2.359897281795 0.965287514054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.440882029076 -2.351332508031 -2.213891355880 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.753582559515 1.303090132010 -0.479984481008 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.445499425066 2.347042558349 -2.213849781905 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 H6 Shell 6 S 6 bf 12 - 12 -3.751553400047 2.352966314960 0.965264837340 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 C7 Shell 7 SP 6 bf 13 - 16 0.714729601624 2.665543170971 0.963282514627 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 H8 Shell 8 S 6 bf 17 - 17 0.119391444494 1.965768752940 2.797463927289 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 18 - 18 0.497859169950 4.688122945161 0.757648186025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 19 - 22 2.380138193620 1.335555970389 -0.538717169218 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 H11 Shell 11 S 6 bf 23 - 23 3.486821413845 2.314242096804 -1.973159143812 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 C12 Shell 12 SP 6 bf 24 - 27 2.382822617821 -1.331051696321 -0.538745515110 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 H13 Shell 13 S 6 bf 28 - 28 3.491525816777 -2.307461111278 -1.973189379430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.720104122550 -2.664448289673 0.963154013250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.123078000852 -1.965934971732 2.797239049879 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 0.507256500368 -4.687430129737 0.757349609296 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 144.0469404188 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: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX1\2mol_TSPM6_jmol.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=895192. 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) = 0.112860182433 A.U. after 2 cycles NFock= 1 Conv=0.77D-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=9.41D-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=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.09D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.91D-09 Max=8.73D-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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27703 0.50615 -0.11950 -0.12802 -0.40900 2 1PX 0.04586 -0.04500 -0.03288 0.05746 0.03667 3 1PY 0.06290 0.14400 0.08509 -0.08307 0.27847 4 1PZ 0.01256 -0.00510 -0.01092 0.06219 0.00319 5 2 H 1S 0.11321 0.21066 -0.07939 -0.01905 -0.28971 6 3 H 1S 0.11892 0.19661 -0.08213 -0.05943 -0.27195 7 4 C 1S 0.27704 0.50622 0.11919 -0.12797 0.40901 8 1PX 0.04599 -0.04471 0.03276 0.05730 -0.03723 9 1PY -0.06281 -0.14404 0.08524 0.08321 0.27840 10 1PZ 0.01256 -0.00510 0.01093 0.06220 -0.00320 11 5 H 1S 0.11892 0.19666 0.08201 -0.05940 0.27196 12 6 H 1S 0.11321 0.21071 0.07926 -0.01903 0.28971 13 7 C 1S 0.34937 -0.08917 0.47060 0.36867 -0.04135 14 1PX 0.04157 -0.11787 0.05605 -0.05856 -0.16480 15 1PY -0.09841 0.03970 0.01118 0.08489 0.02293 16 1PZ -0.05785 0.03545 -0.05757 0.12103 0.05066 17 8 H 1S 0.16153 -0.00771 0.17524 0.23629 0.03393 18 9 H 1S 0.12146 -0.01622 0.22681 0.21652 0.00737 19 10 C 1S 0.42077 -0.30393 0.28792 -0.26963 -0.18318 20 1PX -0.08911 -0.01594 -0.08331 -0.15009 -0.01589 21 1PY -0.06860 0.06948 0.20455 0.20379 -0.12115 22 1PZ 0.05900 -0.01160 0.06470 0.17739 -0.00873 23 11 H 1S 0.13872 -0.12358 0.13523 -0.18306 -0.11908 24 12 C 1S 0.42077 -0.30410 -0.28776 -0.26961 0.18320 25 1PX -0.08925 -0.01575 0.08291 -0.14968 0.01616 26 1PY 0.06842 -0.06939 0.20476 -0.20411 -0.12113 27 1PZ 0.05900 -0.01164 -0.06469 0.17738 0.00869 28 13 H 1S 0.13872 -0.12366 -0.13515 -0.18305 0.11912 29 14 C 1S 0.34935 -0.08947 -0.47056 0.36868 0.04132 30 1PX 0.04138 -0.11780 -0.05601 -0.05839 0.16475 31 1PY 0.09850 -0.03993 0.01107 -0.08501 0.02322 32 1PZ -0.05784 0.03549 0.05756 0.12102 -0.05070 33 15 H 1S 0.16152 -0.00780 -0.17524 0.23629 -0.03399 34 16 H 1S 0.12144 -0.01636 -0.22680 0.21652 -0.00734 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S -0.14378 0.01038 -0.00305 -0.02075 0.02206 2 1PX 0.03174 -0.00553 -0.20015 0.11001 0.11518 3 1PY 0.09368 -0.09575 -0.04486 -0.19069 0.56150 4 1PZ 0.04969 -0.13628 0.42619 -0.22204 -0.02993 5 2 H 1S -0.07766 -0.02114 0.28216 -0.07456 -0.25523 6 3 H 1S -0.12471 0.11916 -0.24209 0.19874 -0.17005 7 4 C 1S 0.14379 0.01030 -0.00305 -0.02074 0.02210 8 1PX -0.03193 -0.00569 -0.20024 0.10963 0.11627 9 1PY 0.09363 0.09569 0.04446 0.19092 -0.56127 10 1PZ -0.04975 -0.13626 0.42618 -0.22203 -0.02986 11 5 H 1S 0.12475 0.11910 -0.24208 0.19874 -0.17009 12 6 H 1S 0.07764 -0.02119 0.28216 -0.07456 -0.25518 13 7 C 1S -0.23980 0.06012 -0.00923 -0.00422 0.02881 14 1PX 0.15000 0.01513 -0.08320 -0.24093 -0.00975 15 1PY -0.11900 0.34625 0.09863 0.04797 0.04868 16 1PZ -0.25305 -0.15534 0.15882 0.30683 0.14795 17 8 H 1S -0.24394 -0.14804 0.10462 0.23684 0.10543 18 9 H 1S -0.18740 0.26315 0.05770 0.03530 0.03364 19 10 C 1S 0.28061 0.00136 0.02507 -0.01991 -0.01973 20 1PX 0.07029 0.12993 0.20769 0.18678 0.14012 21 1PY 0.16672 0.29736 -0.03780 -0.28592 0.05543 22 1PZ -0.11742 -0.23165 -0.13232 -0.16010 -0.07073 23 11 H 1S 0.25963 0.24391 0.13831 0.04720 0.10216 24 12 C 1S -0.28060 0.00138 0.02505 -0.01988 -0.01982 25 1PX -0.07062 0.13053 0.20760 0.18620 0.14043 26 1PY 0.16654 -0.29710 0.03823 0.28629 -0.05515 27 1PZ 0.11739 -0.23167 -0.13231 -0.16008 -0.07098 28 13 H 1S -0.25960 0.24393 0.13829 0.04722 0.10232 29 14 C 1S 0.23981 0.06008 -0.00922 -0.00422 0.02875 30 1PX -0.14979 0.01583 -0.08302 -0.24085 -0.00975 31 1PY -0.11935 -0.34620 -0.09881 -0.04837 -0.04941 32 1PZ 0.25301 -0.15539 0.15882 0.30684 0.14777 33 15 H 1S 0.24392 -0.14807 0.10464 0.23688 0.10515 34 16 H 1S 0.18743 0.26312 0.05771 0.03523 0.03414 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.02237 0.01004 -0.00107 0.00358 -0.00034 2 1PX -0.00017 -0.30299 -0.11962 -0.16853 0.15851 3 1PY -0.00313 -0.03444 0.00166 0.10849 0.00112 4 1PZ 0.04546 -0.18995 0.26949 -0.04929 -0.37580 5 2 H 1S 0.03479 0.02465 0.20546 -0.00885 -0.28240 6 3 H 1S -0.02460 0.09200 -0.19962 -0.03131 0.27945 7 4 C 1S -0.02235 0.01003 0.00111 0.00356 0.00033 8 1PX 0.00038 -0.30350 0.11866 -0.16833 -0.15853 9 1PY -0.00394 0.03386 0.00201 -0.10882 0.00081 10 1PZ -0.04546 -0.18910 -0.27011 -0.04927 0.37581 11 5 H 1S 0.02433 0.09137 0.19991 -0.03133 -0.27945 12 6 H 1S -0.03515 0.02535 -0.20538 -0.00883 0.28241 13 7 C 1S -0.05072 -0.00712 0.05267 0.00573 0.01051 14 1PX -0.08798 0.31281 0.11433 0.07396 0.10590 15 1PY 0.48462 -0.04605 0.01142 0.33001 0.05697 16 1PZ -0.11754 0.22678 -0.29435 -0.03739 -0.23674 17 8 H 1S -0.18663 0.09162 -0.20031 -0.15853 -0.18448 18 9 H 1S 0.34736 -0.08504 0.05364 0.26972 0.06253 19 10 C 1S -0.06368 0.02320 -0.06554 0.04696 -0.02028 20 1PX 0.14285 0.28489 -0.25066 0.04274 -0.14715 21 1PY 0.00428 0.18519 -0.02530 -0.38702 0.00528 22 1PZ -0.20139 0.27582 0.20716 0.19847 0.13754 23 11 H 1S 0.12702 0.05495 -0.27251 -0.22251 -0.16186 24 12 C 1S 0.06366 0.02297 0.06561 0.04697 0.02028 25 1PX -0.14270 0.28438 0.25170 0.04201 0.14715 26 1PY 0.00384 -0.18453 -0.02551 0.38710 0.00548 27 1PZ 0.20130 0.27652 -0.20623 0.19842 -0.13754 28 13 H 1S -0.12687 0.05401 0.27275 -0.22244 0.16192 29 14 C 1S 0.05075 -0.00692 -0.05270 0.00573 -0.01050 30 1PX 0.08702 0.31304 -0.11330 0.07455 -0.10601 31 1PY 0.48475 0.04667 0.01139 -0.32980 0.05682 32 1PZ 0.11772 0.22575 0.29511 -0.03731 0.23675 33 15 H 1S 0.18674 0.09091 0.20064 -0.15845 0.18451 34 16 H 1S -0.34734 -0.08489 -0.05398 0.26966 -0.06259 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02605 0.07495 0.04542 -0.07007 0.05847 2 1PX -0.21481 0.47886 0.21462 -0.48707 0.34850 3 1PY -0.02360 -0.09939 -0.04200 0.06978 -0.05598 4 1PZ -0.10772 0.18648 0.09103 -0.19691 0.14643 5 2 H 1S 0.05226 0.00974 0.04850 0.04309 0.00079 6 3 H 1S 0.07582 0.02301 0.04271 0.03132 -0.00196 7 4 C 1S -0.02506 0.07530 0.04529 0.07017 -0.05850 8 1PX 0.22113 0.47574 0.21361 0.48726 -0.34846 9 1PY -0.02180 0.10062 0.04231 0.07081 -0.05666 10 1PZ 0.11015 0.18505 0.09066 0.19706 -0.14648 11 5 H 1S -0.07550 0.02399 0.04277 -0.03125 0.00195 12 6 H 1S -0.05213 0.01043 0.04859 -0.04303 -0.00080 13 7 C 1S 0.05724 -0.04486 -0.08129 -0.01828 0.04927 14 1PX -0.46758 0.03827 0.47968 -0.02982 -0.34793 15 1PY -0.16028 0.03933 0.14517 0.00651 -0.09858 16 1PZ -0.26462 -0.04076 0.28361 -0.02127 -0.17992 17 8 H 1S 0.00597 -0.09709 0.01209 -0.07275 -0.01734 18 9 H 1S -0.04127 0.00898 0.00709 -0.00187 0.02130 19 10 C 1S 0.00053 0.00637 -0.00426 0.01677 0.05368 20 1PX -0.20426 0.34316 -0.22911 0.34344 0.30370 21 1PY -0.03535 0.02242 -0.04759 0.00959 0.00319 22 1PZ -0.25214 0.29832 -0.20924 0.29232 0.29854 23 11 H 1S 0.05369 -0.00700 -0.03355 -0.01101 -0.00100 24 12 C 1S -0.00044 0.00637 -0.00424 -0.01678 -0.05368 25 1PX 0.20890 0.34042 -0.22869 -0.34383 -0.30368 26 1PY -0.03521 -0.02126 0.04712 0.00898 0.00258 27 1PZ 0.25611 0.29494 -0.20882 -0.29268 -0.29852 28 13 H 1S -0.05379 -0.00630 -0.03356 0.01095 0.00101 29 14 C 1S -0.05782 -0.04408 -0.08130 0.01814 -0.04923 30 1PX 0.46841 0.03218 0.47995 0.03064 0.34802 31 1PY -0.15988 -0.03717 -0.14425 0.00633 -0.09786 32 1PZ 0.26413 -0.04426 0.28364 0.02178 0.17988 33 15 H 1S -0.00727 -0.09700 0.01196 0.07276 0.01733 34 16 H 1S 0.04138 0.00847 0.00709 0.00184 -0.02128 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.01088 0.00309 0.20520 -0.02459 0.01623 2 1PX 0.00021 0.01142 0.06728 0.17222 0.00050 3 1PY 0.02358 -0.00185 0.62751 0.02249 -0.01614 4 1PZ 0.00050 -0.00453 0.02669 -0.39924 -0.04768 5 2 H 1S 0.00907 0.00537 0.16479 0.41265 0.02796 6 3 H 1S 0.00329 -0.00747 0.16726 -0.36543 -0.06331 7 4 C 1S -0.01087 0.00309 -0.20510 -0.02526 0.01616 8 1PX -0.00027 0.01143 -0.06906 0.17210 0.00048 9 1PY 0.02359 0.00187 0.62746 -0.02011 0.01626 10 1PZ -0.00049 -0.00453 -0.02537 -0.39940 -0.04770 11 5 H 1S -0.00329 -0.00746 -0.16609 -0.36604 -0.06332 12 6 H 1S -0.00909 0.00537 -0.16616 0.41218 0.02797 13 7 C 1S -0.03956 -0.14402 0.02921 -0.01861 0.14535 14 1PX -0.13029 -0.22028 0.00107 -0.00923 0.10980 15 1PY 0.22580 0.08901 0.00190 0.03996 -0.40391 16 1PZ 0.02705 0.31195 0.00553 -0.01829 0.07991 17 8 H 1S 0.07517 -0.20592 -0.01957 0.03859 -0.28606 18 9 H 1S -0.24692 0.04562 -0.02655 -0.02828 0.29826 19 10 C 1S -0.14340 0.07218 0.00622 0.02408 -0.24199 20 1PX -0.05775 -0.29675 -0.00659 -0.00119 0.07245 21 1PY 0.56918 0.06190 -0.03704 0.01717 -0.15060 22 1PZ 0.04741 0.29520 -0.00634 0.00457 -0.06973 23 11 H 1S -0.11073 0.31076 0.01453 -0.02073 0.16607 24 12 C 1S 0.14343 0.07208 -0.00626 0.02409 -0.24199 25 1PX 0.05653 -0.29661 0.00665 -0.00115 0.07214 26 1PY 0.56928 -0.06261 -0.03700 -0.01728 0.15080 27 1PZ -0.04733 0.29518 0.00634 0.00460 -0.06970 28 13 H 1S 0.11079 0.31076 -0.01448 -0.02079 0.16610 29 14 C 1S 0.03953 -0.14399 -0.02919 -0.01872 0.14535 30 1PX 0.12978 -0.22011 -0.00107 -0.00916 0.10898 31 1PY 0.22602 -0.08952 0.00197 -0.03997 0.40410 32 1PZ -0.02697 0.31187 -0.00550 -0.01830 0.07989 33 15 H 1S -0.07520 -0.20586 0.01952 0.03864 -0.28602 34 16 H 1S 0.24692 0.04553 0.02661 -0.02818 0.29825 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.00713 0.08893 0.09918 -0.47076 0.02679 2 1PX -0.01919 -0.03851 -0.02242 0.13202 0.00494 3 1PY 0.00765 0.02375 -0.06793 -0.03100 0.04025 4 1PZ -0.00277 0.01453 -0.01956 -0.06236 -0.02916 5 2 H 1S -0.00309 -0.07163 -0.07820 0.40771 0.02325 6 3 H 1S -0.00440 -0.03592 -0.10350 0.25295 -0.01888 7 4 C 1S -0.00714 -0.08897 0.09922 0.47083 -0.02674 8 1PX 0.01919 0.03848 -0.02259 -0.13198 -0.00502 9 1PY 0.00767 0.02380 0.06790 -0.03120 0.04027 10 1PZ 0.00275 -0.01451 -0.01959 0.06232 0.02914 11 5 H 1S 0.00440 0.03596 -0.10353 -0.25305 0.01882 12 6 H 1S 0.00312 0.07165 -0.07824 -0.40775 -0.02328 13 7 C 1S -0.21334 -0.16698 0.39968 0.00828 -0.18658 14 1PX -0.23201 0.01921 -0.04599 0.01076 0.05118 15 1PY 0.03847 0.11583 0.14269 0.01538 -0.36973 16 1PZ 0.34143 -0.15123 0.14481 0.01116 0.00790 17 8 H 1S -0.20146 0.31424 -0.32118 0.00308 0.02457 18 9 H 1S 0.14853 -0.00132 -0.38448 -0.00011 0.43425 19 10 C 1S 0.35222 0.34028 -0.00613 0.07374 -0.15125 20 1PX -0.24866 0.13162 0.05837 0.04250 0.07839 21 1PY 0.03097 -0.05519 -0.03319 0.00475 0.28465 22 1PZ 0.17391 -0.15559 -0.08059 -0.07034 -0.10171 23 11 H 1S -0.04825 -0.39973 -0.05190 -0.11416 -0.11048 24 12 C 1S -0.35218 -0.34035 -0.00643 -0.07380 0.15153 25 1PX 0.24865 -0.13156 0.05825 -0.04254 -0.07888 26 1PY 0.03144 -0.05542 0.03318 0.00471 0.28428 27 1PZ -0.17397 0.15567 -0.08048 0.07038 0.10158 28 13 H 1S 0.04813 0.39985 -0.05165 0.11425 0.11009 29 14 C 1S 0.21332 0.16678 0.39967 -0.00838 0.18664 30 1PX 0.23197 -0.01941 -0.04572 -0.01073 -0.05057 31 1PY 0.03898 0.11584 -0.14260 0.01540 -0.36978 32 1PZ -0.34145 0.15108 0.14481 -0.01123 -0.00769 33 15 H 1S 0.20151 -0.31401 -0.32127 -0.00297 -0.02481 34 16 H 1S -0.14850 0.00149 -0.38433 0.00021 -0.43425 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04502 -0.10790 -0.35916 0.06487 2 1PX 0.00373 -0.16395 0.05216 0.01036 3 1PY 0.03321 -0.00523 0.27301 -0.01625 4 1PZ 0.00746 0.45125 0.04712 0.00113 5 2 H 1S 0.04079 -0.27082 0.33169 -0.05604 6 3 H 1S 0.04559 0.42667 0.37392 -0.05677 7 4 C 1S -0.04508 0.10732 -0.35926 -0.06468 8 1PX 0.00381 0.16401 0.05240 -0.01036 9 1PY -0.03317 -0.00534 -0.27287 -0.01612 10 1PZ 0.00746 -0.45110 0.04787 -0.00115 11 5 H 1S 0.04561 -0.42599 0.37456 0.05658 12 6 H 1S 0.04083 0.27128 0.33115 0.05586 13 7 C 1S 0.09233 0.00123 0.10181 0.31161 14 1PX 0.12648 0.00462 -0.04619 -0.02334 15 1PY 0.14317 -0.02438 -0.01129 -0.08964 16 1PZ -0.22869 0.01048 0.05693 0.17356 17 8 H 1S 0.17197 -0.01606 -0.12842 -0.38428 18 9 H 1S -0.19897 0.02434 -0.06174 -0.10416 19 10 C 1S -0.29829 -0.01262 0.01761 0.06276 20 1PX -0.06782 0.01031 0.03857 0.19791 21 1PY -0.24339 0.02374 0.01498 0.05227 22 1PZ 0.12820 -0.01401 -0.02872 -0.26129 23 11 H 1S 0.39639 -0.01097 -0.05141 -0.28376 24 12 C 1S -0.29812 0.01268 0.01751 -0.06274 25 1PX -0.06832 -0.01029 0.03848 -0.19805 26 1PY 0.24352 0.02367 -0.01492 0.05185 27 1PZ 0.12822 0.01396 -0.02857 0.26131 28 13 H 1S 0.39639 0.01087 -0.05120 0.28376 29 14 C 1S 0.09248 -0.00108 0.10162 -0.31174 30 1PX 0.12678 -0.00466 -0.04619 0.02358 31 1PY -0.14325 -0.02437 0.01123 -0.08961 32 1PZ -0.22879 -0.01036 0.05687 -0.17362 33 15 H 1S 0.17206 0.01584 -0.12826 0.38444 34 16 H 1S -0.19937 -0.02443 -0.06160 0.10423 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01106 1.02283 3 1PY -0.05839 0.00965 1.02277 4 1PZ 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1PZ -0.01841 -0.06670 -0.22192 -0.05013 -0.09425 17 8 H 1S 0.00253 0.00531 0.02223 -0.00133 0.01234 18 9 H 1S -0.00233 -0.00498 -0.00255 0.00106 -0.00025 19 10 C 1S 0.00161 -0.00181 -0.00221 -0.00068 0.00571 20 1PX -0.00248 0.02101 -0.00771 0.02387 0.00272 21 1PY 0.00098 0.00431 0.00047 0.00601 0.00784 22 1PZ -0.00104 0.02367 -0.01324 0.02094 0.00325 23 11 H 1S 0.00308 0.00421 0.02531 0.00145 0.00861 24 12 C 1S 0.00072 -0.00625 -0.01330 -0.00014 -0.00548 25 1PX 0.02823 0.03934 0.21614 0.02954 0.08627 26 1PY -0.00426 -0.00575 -0.02298 -0.00578 -0.01101 27 1PZ 0.02078 0.02948 0.17249 0.02480 0.06738 28 13 H 1S 0.00669 0.00346 0.00329 0.00007 0.00160 29 14 C 1S 0.00666 -0.00427 -0.03244 -0.00095 -0.01398 30 1PX -0.01389 -0.00868 0.00871 -0.02250 0.00304 31 1PY 0.00270 -0.00409 -0.00739 0.01015 -0.00281 32 1PZ -0.01079 -0.01254 -0.01815 -0.01457 -0.00979 33 15 H 1S 0.00105 -0.00851 -0.05382 -0.00739 -0.01924 34 16 H 1S 0.00619 0.00903 -0.00541 -0.01367 -0.00214 11 12 13 14 15 11 5 H 1S 0.85615 12 6 H 1S -0.01059 0.86255 13 7 C 1S 0.00666 -0.00044 1.12397 14 1PX -0.01388 -0.02490 -0.03121 0.98516 15 1PY -0.00273 -0.00042 0.03045 0.00282 1.08813 16 1PZ -0.01079 -0.01252 0.03545 -0.02434 -0.04796 17 8 H 1S 0.00106 0.00608 0.55216 -0.24640 -0.30676 18 9 H 1S 0.00619 0.00681 0.55286 -0.07360 0.80666 19 10 C 1S 0.00072 0.00802 0.29853 0.33426 -0.25576 20 1PX 0.02823 0.03161 -0.36434 0.19576 0.34439 21 1PY 0.00432 0.00798 0.23846 0.30687 -0.06585 22 1PZ 0.02079 0.03353 0.25175 0.62777 -0.12709 23 11 H 1S 0.00669 0.00015 -0.01270 -0.01420 0.00700 24 12 C 1S 0.00161 0.00203 -0.00276 -0.00243 0.01311 25 1PX -0.00247 -0.00865 -0.00708 0.00222 0.01874 26 1PY -0.00099 0.00211 -0.00749 -0.02567 0.01552 27 1PZ -0.00104 -0.00719 -0.01580 -0.02079 0.00111 28 13 H 1S 0.00308 0.00247 0.03982 0.05914 -0.02662 29 14 C 1S 0.00882 0.00897 -0.03375 0.04135 0.02950 30 1PX -0.03342 -0.03442 0.04142 -0.22930 -0.07250 31 1PY 0.01338 0.01415 -0.02942 0.07200 0.02696 32 1PZ -0.01842 -0.02080 0.01851 -0.12791 -0.04471 33 15 H 1S 0.00253 0.00585 0.00452 -0.00084 -0.01640 34 16 H 1S -0.00233 -0.00197 0.01343 -0.01321 -0.00997 16 17 18 19 20 16 1PZ 1.07114 17 8 H 1S 0.70775 0.85080 18 9 H 1S -0.10560 -0.00635 0.86534 19 10 C 1S -0.27038 0.00167 -0.01343 1.10056 20 1PX 0.51675 0.02994 0.01604 0.05275 1.00952 21 1PY -0.18025 -0.00604 -0.00250 0.02904 0.02695 22 1PZ 0.07679 0.00069 -0.00266 -0.03461 -0.00520 23 11 H 1S 0.02011 0.07758 -0.01991 0.56720 0.42511 24 12 C 1S -0.00890 -0.01653 0.04892 0.28490 0.01708 25 1PX -0.01476 -0.03880 0.00301 0.01610 0.36980 26 1PY 0.00068 -0.01712 0.06705 0.48758 0.01461 27 1PZ -0.01487 -0.03439 0.00971 0.03090 0.24246 28 13 H 1S -0.02001 0.00759 -0.01274 -0.01954 -0.00768 29 14 C 1S 0.01850 0.00452 0.01343 -0.00276 -0.00709 30 1PX -0.12797 -0.00088 -0.01323 -0.00240 0.00220 31 1PY 0.04446 0.01641 0.00995 -0.01311 -0.01877 32 1PZ -0.11507 0.00242 -0.00218 -0.00890 -0.01477 33 15 H 1S 0.00242 0.04883 0.00060 -0.01653 -0.03884 34 16 H 1S -0.00218 0.00060 0.00219 0.04892 0.00316 21 22 23 24 25 21 1PY 0.99314 22 1PZ -0.02304 1.05072 23 11 H 1S 0.38050 -0.56413 0.86249 24 12 C 1S -0.48755 0.03088 -0.01954 1.10056 25 1PX -0.01257 0.24242 -0.00764 0.05281 1.00960 26 1PY -0.64804 0.01676 -0.01995 -0.02893 -0.02691 27 1PZ -0.01629 0.31147 -0.01001 -0.03461 -0.00527 28 13 H 1S 0.01994 -0.01000 -0.01510 0.56720 0.42589 29 14 C 1S 0.00747 -0.01580 0.03982 0.29854 -0.36385 30 1PX 0.02564 -0.02080 0.05909 0.33375 0.19708 31 1PY 0.01553 -0.00116 0.02674 0.25646 -0.34389 32 1PZ -0.00071 -0.01489 -0.02000 -0.27036 0.51641 33 15 H 1S 0.01704 -0.03440 0.00759 0.00167 0.02993 34 16 H 1S -0.06705 0.00972 -0.01274 -0.01343 0.01603 26 27 28 29 30 26 1PY 0.99303 27 1PZ 0.02304 1.05069 28 13 H 1S -0.37963 -0.56414 0.86250 29 14 C 1S -0.23921 0.25176 -0.01270 1.12397 30 1PX -0.30636 0.62752 -0.01419 -0.03116 0.98521 31 1PY -0.06717 0.12834 -0.00703 -0.03052 -0.00303 32 1PZ 0.18128 0.07687 0.02011 0.03544 -0.02442 33 15 H 1S 0.00610 0.00069 0.07759 0.55217 -0.24710 34 16 H 1S 0.00253 -0.00266 -0.01991 0.55287 -0.07201 31 32 33 34 31 1PY 1.08812 32 1PZ 0.04791 1.07117 33 15 H 1S 0.30623 0.70772 0.85079 34 16 H 1S -0.80679 -0.10567 -0.00634 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02283 3 1PY 0.00000 0.00000 1.02277 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85615 7 4 C 1S 0.00000 1.11900 8 1PX 0.00000 0.00000 1.02286 9 1PY 0.00000 0.00000 0.00000 1.02274 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85615 12 6 H 1S 0.00000 0.86255 13 7 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98516 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07114 17 8 H 1S 0.00000 0.85080 18 9 H 1S 0.00000 0.00000 0.86534 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00952 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.99314 22 1PZ 0.00000 1.05072 23 11 H 1S 0.00000 0.00000 0.86249 24 12 C 1S 0.00000 0.00000 0.00000 1.10056 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00960 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.99303 27 1PZ 0.00000 1.05069 28 13 H 1S 0.00000 0.00000 0.86250 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98521 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08812 32 1PZ 0.00000 1.07117 33 15 H 1S 0.00000 0.00000 0.85079 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02283 3 1PY 1.02277 4 1PZ 1.11572 5 2 H 1S 0.86255 6 3 H 1S 0.85615 7 4 C 1S 1.11900 8 1PX 1.02286 9 1PY 1.02274 10 1PZ 1.11572 11 5 H 1S 0.85615 12 6 H 1S 0.86255 13 7 C 1S 1.12397 14 1PX 0.98516 15 1PY 1.08813 16 1PZ 1.07114 17 8 H 1S 0.85080 18 9 H 1S 0.86534 19 10 C 1S 1.10056 20 1PX 1.00952 21 1PY 0.99314 22 1PZ 1.05072 23 11 H 1S 0.86249 24 12 C 1S 1.10056 25 1PX 1.00960 26 1PY 0.99303 27 1PZ 1.05069 28 13 H 1S 0.86250 29 14 C 1S 1.12397 30 1PX 0.98521 31 1PY 1.08812 32 1PZ 1.07117 33 15 H 1S 0.85079 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280325 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280328 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856146 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268406 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850799 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153936 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153872 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862500 0.000000 0.000000 0.000000 14 C 0.000000 4.268471 0.000000 0.000000 15 H 0.000000 0.000000 0.850791 0.000000 16 H 0.000000 0.000000 0.000000 0.865338 Mulliken charges: 1 1 C -0.280325 2 H 0.137448 3 H 0.143855 4 C -0.280328 5 H 0.143854 6 H 0.137449 7 C -0.268406 8 H 0.149201 9 H 0.134656 10 C -0.153936 11 H 0.137505 12 C -0.153872 13 H 0.137500 14 C -0.268471 15 H 0.149209 16 H 0.134662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000977 4 C 0.000975 7 C 0.015451 10 C -0.016431 12 C -0.016372 14 C 0.015400 APT charges: 1 1 C -0.303736 2 H 0.150689 3 H 0.135697 4 C -0.303769 5 H 0.135706 6 H 0.150700 7 C -0.219662 8 H 0.122221 9 H 0.154923 10 C -0.194466 11 H 0.154282 12 C -0.194273 13 H 0.154264 14 C -0.219813 15 H 0.122238 16 H 0.154925 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017350 4 C -0.017363 7 C 0.057482 10 C -0.040184 12 C -0.040009 14 C 0.057349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0004 Z= 0.1477 Tot= 0.5519 N-N= 1.440469404188D+02 E-N=-2.461438587542D+02 KE=-2.102707570564D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057659 -1.075205 2 O -0.952672 -0.971437 3 O -0.926218 -0.941262 4 O -0.805962 -0.818323 5 O -0.751844 -0.777570 6 O -0.656493 -0.680201 7 O -0.619262 -0.613089 8 O -0.588255 -0.586489 9 O -0.530475 -0.499586 10 O -0.512345 -0.489807 11 O -0.501746 -0.505152 12 O -0.462292 -0.453824 13 O -0.461047 -0.480586 14 O -0.440216 -0.447707 15 O -0.429248 -0.457709 16 O -0.327550 -0.360861 17 O -0.325329 -0.354729 18 V 0.017323 -0.260069 19 V 0.030665 -0.254565 20 V 0.098262 -0.218327 21 V 0.184947 -0.168041 22 V 0.193659 -0.188136 23 V 0.209700 -0.151705 24 V 0.210097 -0.237065 25 V 0.216294 -0.211594 26 V 0.218230 -0.178885 27 V 0.224918 -0.243709 28 V 0.229014 -0.244548 29 V 0.234958 -0.245855 30 V 0.238252 -0.189015 31 V 0.239729 -0.207080 32 V 0.244455 -0.201746 33 V 0.244616 -0.228606 34 V 0.249277 -0.209639 Total kinetic energy from orbitals=-2.102707570564D+01 Exact polarizability: 62.762 -0.006 67.155 -6.714 -0.007 33.559 Approx polarizability: 52.478 -0.008 60.149 -7.643 -0.008 24.972 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 --- -948.7253 -2.3769 -1.1086 -0.2016 -0.0062 2.5637 Low frequencies --- 3.6135 145.0392 200.5299 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5131706 4.9022636 3.6312624 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 -- -948.7253 145.0392 200.5299 Red. masses -- 6.8315 2.0453 4.7275 Frc consts -- 3.6228 0.0254 0.1120 IR Inten -- 15.7292 0.5776 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 3 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 6 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 7 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 8 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 9 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 10 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 11 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 12 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 13 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 14 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 15 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 16 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.3045 355.0650 406.8596 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4119 0.6347 1.2564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 2 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 3 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 5 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 6 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 7 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 8 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.29 -0.02 0.13 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 11 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 12 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 13 1 0.33 0.04 0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 14 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 15 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 16 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.4277 592.4166 661.9960 Red. masses -- 3.6316 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5574 3.2336 5.9971 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 3 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 6 1 -0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 7 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 8 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 9 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 10 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 11 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 12 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 13 1 0.25 -0.07 0.22 -0.22 0.04 0.08 0.03 0.00 0.01 14 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 15 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 16 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 10 11 12 A A A Frequencies -- 712.9447 796.7850 863.1601 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7710 0.0022 9.0549 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 0.01 0.01 0.01 0.00 -0.03 2 1 0.04 0.01 0.04 0.06 0.02 0.04 -0.22 0.42 0.16 3 1 -0.01 -0.02 0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 4 6 0.03 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 5 1 -0.01 0.02 0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 6 1 0.04 -0.01 0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 7 6 -0.01 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 8 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 9 1 0.32 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 10 6 -0.05 0.01 -0.03 0.07 0.02 0.03 0.01 0.00 0.00 11 1 0.28 0.03 0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 12 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 13 1 0.28 -0.02 0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 14 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 16 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9628 924.2078 927.0218 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9096 26.7685 0.8796 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 2 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 3 1 0.24 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 6 1 0.21 0.03 0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 7 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 11 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 12 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 13 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 14 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 15 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 954.6978 973.5329 1035.6156 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4579 2.0770 0.7641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 2 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 3 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 6 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 7 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 8 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 10 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 11 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 12 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 13 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 14 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 15 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 16 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 19 20 21 A A A Frequencies -- 1047.8457 1092.2869 1092.6730 Red. masses -- 1.4826 1.2140 1.3308 Frc consts -- 0.9591 0.8533 0.9361 IR Inten -- 10.1479 110.8240 2.6232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 -0.08 0.01 -0.02 2 1 0.13 -0.02 0.08 0.32 -0.08 0.17 0.24 -0.08 0.12 3 1 0.20 -0.04 0.05 0.39 -0.08 0.11 0.32 0.00 0.06 4 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 0.09 0.01 0.02 5 1 -0.20 -0.04 -0.05 0.34 0.08 0.10 -0.37 -0.02 -0.08 6 1 -0.13 -0.02 -0.08 0.29 0.07 0.15 -0.29 -0.10 -0.14 7 6 0.01 -0.10 0.04 -0.05 -0.02 -0.04 0.07 0.04 0.04 8 1 -0.15 0.31 0.10 0.31 0.04 0.10 -0.35 -0.14 -0.16 9 1 0.39 -0.05 -0.28 0.23 0.04 0.14 -0.34 -0.03 -0.11 10 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.01 11 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 12 6 -0.01 0.06 0.07 0.00 0.01 0.03 0.01 -0.02 0.00 13 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 14 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 15 1 0.15 0.31 -0.10 0.35 -0.06 0.12 0.30 -0.13 0.14 16 1 -0.39 -0.05 0.28 0.28 -0.04 0.16 0.30 -0.03 0.08 22 23 24 A A A Frequencies -- 1132.4181 1176.4492 1247.8538 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3243 3.2345 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 3 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 6 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 7 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 8 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 9 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 10 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 11 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 12 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 13 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 14 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 15 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 16 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0835 1306.1367 1324.1631 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3238 23.8861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 0.03 0.00 0.02 -0.08 0.43 0.23 -0.07 0.39 0.29 3 1 0.02 0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 6 1 0.03 0.00 0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 7 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.19 0.42 0.12 0.04 0.02 0.01 0.01 0.02 0.01 9 1 -0.16 0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 10 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.19 -0.30 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 12 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 14 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 16 1 -0.16 -0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2357 1388.7170 1444.0004 Red. masses -- 1.1035 2.1699 3.9009 Frc consts -- 1.1471 2.4655 4.7924 IR Inten -- 9.6729 15.5373 1.3758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 2 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 3 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 5 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 6 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 7 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 8 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 9 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 10 6 -0.02 0.03 0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 11 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 12 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 13 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 14 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 15 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 16 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 31 32 33 A A A Frequencies -- 1605.9307 1609.7574 2704.6729 Red. masses -- 8.9514 7.0487 1.0872 Frc consts -- 13.6018 10.7617 4.6858 IR Inten -- 1.6006 0.1671 0.7423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 3 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 6 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 7 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 9 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 10 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 11 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 12 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 13 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 14 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 15 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 16 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 34 35 36 A A A Frequencies -- 2708.7068 2711.7429 2735.7992 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4460 10.0120 86.9575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 -0.03 -0.04 0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 3 1 0.00 0.02 0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 0.00 -0.02 0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 6 1 -0.03 0.03 0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 7 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 8 1 0.18 0.16 -0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 9 1 -0.05 0.36 -0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 10 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 12 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 14 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 15 1 0.18 -0.16 -0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 16 1 -0.05 -0.35 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0774 2758.4383 2762.5923 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8827 90.8063 28.2035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 2 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 3 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 6 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 8 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 9 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 10 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 12 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 14 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 15 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 16 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7504 2771.6718 2774.1395 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0449 24.7744 140.8711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 2 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 3 1 0.03 -0.10 -0.17 0.04 -0.12 -0.20 0.07 -0.22 -0.37 4 6 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 5 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 6 1 -0.07 0.07 0.11 -0.13 0.13 0.18 0.21 -0.22 -0.31 7 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 8 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 9 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 10 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.33 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 12 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 14 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 15 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 16 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24686 466.80135 734.93394 X 0.99964 -0.00042 -0.02685 Y 0.00042 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 0.18555 0.11785 Rotational constants (GHZ): 4.39916 3.86619 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.1 (Joules/Mol) 81.09347 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.68 288.52 391.78 510.86 585.38 (Kelvin) 672.52 852.35 952.46 1025.77 1146.39 1241.89 1291.97 1329.73 1333.78 1373.60 1400.70 1490.02 1507.61 1571.56 1572.11 1629.29 1692.65 1795.38 1867.65 1879.24 1905.17 1911.03 1998.05 2077.59 2310.57 2316.08 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 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 11.935 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 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 0.129099D-45 -45.889076 -105.663503 Total V=0 0.357093D+14 13.552781 31.206431 Vib (Bot) 0.328902D-58 -58.482933 -134.661930 Vib (Bot) 1 0.140000D+01 0.146128 0.336471 Vib (Bot) 2 0.994140D+00 -0.002552 -0.005877 Vib (Bot) 3 0.708889D+00 -0.149422 -0.344056 Vib (Bot) 4 0.517906D+00 -0.285749 -0.657962 Vib (Bot) 5 0.435868D+00 -0.360645 -0.830417 Vib (Bot) 6 0.361637D+00 -0.441727 -1.017113 Vib (Bot) 7 0.254016D+00 -0.595139 -1.370359 Vib (V=0) 0.909755D+01 0.958924 2.208005 Vib (V=0) 1 0.198661D+01 0.298112 0.686428 Vib (V=0) 2 0.161280D+01 0.207579 0.477969 Vib (V=0) 3 0.136748D+01 0.135921 0.312971 Vib (V=0) 4 0.121988D+01 0.086317 0.198752 Vib (V=0) 5 0.116331D+01 0.065696 0.151270 Vib (V=0) 6 0.111707D+01 0.048082 0.110714 Vib (V=0) 7 0.106082D+01 0.025644 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128059 11.807793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003910 -0.000012217 -0.000004271 2 1 -0.000001535 -0.000000524 0.000001921 3 1 0.000002865 -0.000002099 0.000000914 4 6 0.000002550 0.000008020 0.000004532 5 1 0.000003540 -0.000000144 0.000000242 6 1 0.000002333 -0.000000974 0.000001542 7 6 -0.000004390 0.000005372 0.000003683 8 1 -0.000003072 -0.000000514 -0.000004131 9 1 0.000002441 0.000000419 0.000000461 10 6 0.000002392 -0.000003578 -0.000002197 11 1 0.000000135 -0.000000098 -0.000000182 12 6 0.000005897 0.000008239 -0.000008145 13 1 0.000000176 0.000000401 -0.000000401 14 6 -0.000007596 -0.000002734 0.000003913 15 1 -0.000000021 0.000000522 0.000001587 16 1 -0.000001806 -0.000000092 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012217 RMS 0.000003791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012215 RMS 0.000002421 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 --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56163 Eigenvalues --- 0.56705 0.64386 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R12 D5 1 -0.59269 -0.59263 0.16021 -0.15735 -0.15619 D1 D31 D39 R10 R14 1 0.15618 0.13973 -0.13972 0.13640 0.13638 Angle between quadratic step and forces= 65.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R2 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R4 3.99646 0.00000 0.00000 -0.00020 -0.00020 3.99626 R5 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R6 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 3.99606 0.00000 0.00000 0.00020 0.00020 3.99626 R8 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R9 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R10 2.60738 0.00000 0.00000 -0.00001 -0.00001 2.60738 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R13 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R14 2.60735 0.00001 0.00000 0.00003 0.00003 2.60738 R15 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R16 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A2 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A3 1.56393 0.00000 0.00000 0.00008 0.00008 1.56401 A4 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A5 1.57207 0.00000 0.00000 0.00002 0.00002 1.57209 A6 1.91796 -0.00001 0.00000 -0.00006 -0.00006 1.91790 A7 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A8 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A9 1.91784 0.00001 0.00000 0.00006 0.00006 1.91790 A10 1.99320 0.00000 0.00000 0.00004 0.00004 1.99325 A11 1.57221 0.00000 0.00000 -0.00012 -0.00012 1.57209 A12 1.56407 0.00000 0.00000 -0.00006 -0.00006 1.56401 A13 1.52552 0.00000 0.00000 -0.00015 -0.00015 1.52537 A14 1.78124 0.00000 0.00000 0.00010 0.00010 1.78134 A15 1.74407 0.00000 0.00000 -0.00006 -0.00006 1.74401 A16 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A17 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A18 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A19 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A20 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A21 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A22 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A23 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A24 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A25 1.74397 0.00000 0.00000 0.00004 0.00004 1.74401 A26 1.52529 0.00000 0.00000 0.00008 0.00008 1.52537 A27 1.78140 0.00000 0.00000 -0.00006 -0.00006 1.78134 A28 2.12523 0.00000 0.00000 -0.00003 -0.00003 2.12521 A29 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A30 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 -2.71426 0.00000 0.00000 -0.00003 -0.00003 -2.71429 D2 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D3 1.78035 0.00000 0.00000 0.00008 0.00008 1.78043 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 2.71420 0.00000 0.00000 0.00009 0.00009 2.71429 D6 -1.78852 0.00000 0.00000 0.00005 0.00005 -1.78847 D7 1.78854 0.00000 0.00000 -0.00007 -0.00007 1.78847 D8 -1.78051 0.00000 0.00000 0.00008 0.00008 -1.78043 D9 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D10 -3.05440 0.00000 0.00000 -0.00005 -0.00005 -3.05445 D11 -0.92848 0.00000 0.00000 -0.00006 -0.00006 -0.92854 D12 1.04976 0.00000 0.00000 -0.00005 -0.00005 1.04971 D13 1.23554 0.00000 0.00000 -0.00005 -0.00005 1.23549 D14 -2.92173 0.00000 0.00000 -0.00006 -0.00006 -2.92179 D15 -0.94349 0.00000 0.00000 -0.00005 -0.00005 -0.94354 D16 -0.90876 0.00000 0.00000 -0.00006 -0.00006 -0.90882 D17 1.21715 0.00000 0.00000 -0.00007 -0.00007 1.21709 D18 -3.08779 0.00000 0.00000 -0.00006 -0.00006 -3.08785 D19 -1.21704 0.00000 0.00000 -0.00004 -0.00004 -1.21709 D20 3.08788 0.00000 0.00000 -0.00003 -0.00003 3.08785 D21 0.90886 0.00000 0.00000 -0.00004 -0.00004 0.90882 D22 2.92180 0.00000 0.00000 -0.00001 -0.00001 2.92179 D23 0.94354 0.00000 0.00000 0.00000 0.00000 0.94354 D24 -1.23548 0.00000 0.00000 -0.00001 -0.00001 -1.23549 D25 0.92859 0.00000 0.00000 -0.00005 -0.00005 0.92854 D26 -1.04967 0.00000 0.00000 -0.00004 -0.00004 -1.04971 D27 3.05450 0.00000 0.00000 -0.00006 -0.00006 3.05445 D28 1.91861 0.00000 0.00000 0.00011 0.00011 1.91871 D29 -1.04078 0.00000 0.00000 0.00009 0.00009 -1.04069 D30 -2.73943 0.00000 0.00000 -0.00010 -0.00010 -2.73953 D31 0.58437 0.00000 0.00000 -0.00012 -0.00012 0.58425 D32 -0.01221 0.00000 0.00000 0.00002 0.00002 -0.01219 D33 -2.97160 0.00000 0.00000 0.00001 0.00001 -2.97159 D34 2.96263 0.00000 0.00000 -0.00001 -0.00001 2.96261 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D37 -2.96258 0.00000 0.00000 -0.00004 -0.00004 -2.96261 D38 1.04058 0.00000 0.00000 0.00011 0.00011 1.04069 D39 -0.58424 0.00000 0.00000 -0.00001 -0.00001 -0.58425 D40 2.97153 0.00000 0.00000 0.00007 0.00007 2.97159 D41 -1.91881 0.00000 0.00000 0.00010 0.00010 -1.91871 D42 2.73955 0.00000 0.00000 -0.00002 -0.00002 2.73953 D43 0.01213 0.00000 0.00000 0.00006 0.00006 0.01219 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.752606D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1146 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2047 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9029 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.6066 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.649 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.0729 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8911 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6495 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9015 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.8842 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2021 -DE/DX = 0.0 ! ! A11 A(5,4,7) 90.081 -DE/DX = 0.0 ! ! A12 A(6,4,7) 89.6145 -DE/DX = 0.0 ! ! A13 A(4,7,8) 87.406 -DE/DX = 0.0 ! ! A14 A(4,7,9) 102.0577 -DE/DX = 0.0 ! ! A15 A(4,7,10) 99.9276 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3655 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.7638 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9587 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1411 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7127 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3419 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3413 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.7138 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1407 -DE/DX = 0.0 ! ! A25 A(1,14,12) 99.9219 -DE/DX = 0.0 ! ! A26 A(1,14,15) 87.3926 -DE/DX = 0.0 ! ! A27 A(1,14,16) 102.0669 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.7668 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.9583 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3668 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5155 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0068 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 102.0063 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0034 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.512 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -102.4748 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 102.4758 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -102.0156 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) -0.0024 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -175.0039 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -53.1979 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 60.1468 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 70.7913 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -167.4027 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -54.0579 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -52.0682 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 69.7378 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -176.9174 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -69.7315 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 176.9226 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) 52.0741 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 167.4066 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 54.0606 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -70.7878 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) 53.2044 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -60.1415 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 175.01 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) 109.9281 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) -59.6322 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -156.9577 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 33.482 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -0.6998 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -170.2601 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 169.7459 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 0.0012 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0017 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -169.7431 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 59.6208 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -33.4744 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 170.2559 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -109.9399 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 156.9648 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 19:06:11 2018.