Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7172. 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 30-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lh3614\Desktop\ex1\NOV30 HLY ex1 TS opt PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------ NOV30 HLY ex1 TS opt PM6 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42291 1.42662 0.51568 C 1.25274 0.71997 -0.29326 C 1.25298 -0.71938 -0.29342 C 0.42361 -1.42649 0.51559 H 1.8239 -1.21332 -1.07979 H 1.82352 1.21427 -1.07951 H 0.03227 1.03385 1.44864 H 0.31076 -2.49845 0.42233 H 0.3095 2.49853 0.42244 H 0.03324 -1.03397 1.44879 C -1.4977 0.67812 -0.25314 H -1.28148 1.24969 -1.14739 H -1.95717 1.25376 0.54016 C -1.49739 -0.67874 -0.25296 H -1.95664 -1.25445 0.54041 H -1.28072 -1.25046 -1.147 Add virtual bond connecting atoms C11 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H7 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H7 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H10 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3573 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.085 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4394 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3573 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0901 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.085 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.2 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.3159 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.1981 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.3162 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0831 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0825 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3569 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 122.9633 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.9059 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 98.5301 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 113.2661 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 102.4421 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.3849 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 120.9244 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 116.9537 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.3849 calculate D2E/DX2 analytically ! ! A10 A(2,3,5) 116.9544 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 120.9261 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.9054 calculate D2E/DX2 analytically ! ! A13 A(3,4,10) 122.9556 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 98.526 calculate D2E/DX2 analytically ! ! A15 A(8,4,10) 113.2685 calculate D2E/DX2 analytically ! ! A16 A(8,4,14) 102.4489 calculate D2E/DX2 analytically ! ! A17 A(1,7,13) 86.2306 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 86.2563 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 86.1882 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8754 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 113.188 calculate D2E/DX2 analytically ! ! A22 A(7,11,14) 98.8211 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1522 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.8558 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.1254 calculate D2E/DX2 analytically ! ! A26 A(4,14,11) 109.8851 calculate D2E/DX2 analytically ! ! A27 A(4,14,15) 86.1959 calculate D2E/DX2 analytically ! ! A28 A(4,14,16) 86.2315 calculate D2E/DX2 analytically ! ! A29 A(10,14,11) 98.8366 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 70.1429 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 113.1604 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.1299 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.8557 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1493 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 25.7393 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -164.3956 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -170.8601 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -0.995 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -60.3718 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) 109.4934 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,13) -118.1422 calculate D2E/DX2 analytically ! ! D8 D(9,1,7,13) 77.1645 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) -70.4834 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 174.9781 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) 52.1157 calculate D2E/DX2 analytically ! ! D12 D(9,1,11,12) 54.9942 calculate D2E/DX2 analytically ! ! D13 D(9,1,11,13) -59.5443 calculate D2E/DX2 analytically ! ! D14 D(9,1,11,14) 177.5933 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0163 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,5) 170.2492 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,4) -170.2664 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,5) -0.0009 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,8) 170.879 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) -25.7455 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) 60.3854 calculate D2E/DX2 analytically ! ! D22 D(5,3,4,8) 0.998 calculate D2E/DX2 analytically ! ! D23 D(5,3,4,10) 164.3735 calculate D2E/DX2 analytically ! ! D24 D(5,3,4,14) -109.4957 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) -52.0963 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) -174.968 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) 70.4946 calculate D2E/DX2 analytically ! ! D28 D(8,4,14,11) -177.5741 calculate D2E/DX2 analytically ! ! D29 D(8,4,14,15) 59.5542 calculate D2E/DX2 analytically ! ! D30 D(8,4,14,16) -54.9832 calculate D2E/DX2 analytically ! ! D31 D(1,7,11,13) -122.4962 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,4) -0.0128 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,10) 26.2139 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 98.2577 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -98.2033 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,4) -26.2382 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,10) -0.0115 calculate D2E/DX2 analytically ! ! D38 D(7,11,14,15) 72.0323 calculate D2E/DX2 analytically ! ! D39 D(7,11,14,16) -124.4287 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,4) 98.2024 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,10) 124.4291 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -163.5271 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0119 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,4) -98.2648 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,10) -72.0381 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0057 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 163.5447 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 0.422909 1.426618 0.515675 2 6 0 1.252738 0.719973 -0.293255 3 6 0 1.252975 -0.719384 -0.293420 4 6 0 0.423606 -1.426490 0.515587 5 1 0 1.823897 -1.213316 -1.079785 6 1 0 1.823517 1.214265 -1.079508 7 1 0 0.032266 1.033848 1.448635 8 1 0 0.310757 -2.498451 0.422326 9 1 0 0.309499 2.498530 0.422438 10 1 0 0.033243 -1.033969 1.448788 11 6 0 -1.497701 0.678116 -0.253143 12 1 0 -1.281479 1.249692 -1.147394 13 1 0 -1.957167 1.253763 0.540156 14 6 0 -1.497388 -0.678743 -0.252956 15 1 0 -1.956642 -1.254453 0.540413 16 1 0 -1.280718 -1.250460 -1.146999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357325 0.000000 3 C 2.439051 1.439357 0.000000 4 C 2.853108 2.439055 1.357330 0.000000 5 H 3.387848 2.163899 1.090087 2.133417 0.000000 6 H 2.133402 1.090095 2.163897 3.387870 2.427581 7 H 1.085027 2.149942 2.756576 2.660261 3.827871 8 H 3.927780 3.428941 2.136620 1.081912 2.489478 9 H 1.081920 2.136628 3.428931 3.927783 4.281107 10 H 2.660268 2.756482 2.149883 1.085044 3.103593 11 C 2.200018 2.751050 3.085587 2.951564 3.910737 12 H 2.387894 2.726245 3.321143 3.582565 3.964132 13 H 2.386470 3.359017 3.859167 3.585030 4.796575 14 C 2.951420 3.085648 2.750961 2.200000 3.464152 15 H 3.584831 3.859207 3.359050 2.386586 4.113297 16 H 3.582398 3.321127 2.725846 2.387446 3.105565 6 7 8 9 10 6 H 0.000000 7 H 3.103649 0.000000 8 H 4.281146 3.688903 0.000000 9 H 2.489464 1.809760 4.996981 0.000000 10 H 3.827782 2.067817 1.809792 3.688938 0.000000 11 C 3.464221 2.315900 3.717171 2.652600 2.858600 12 H 3.105940 2.917513 4.364380 2.560309 3.699157 13 H 4.113204 2.198077 4.385940 2.588644 3.165606 14 C 3.910892 2.858010 2.652684 3.716996 2.316236 15 H 4.796698 3.164956 2.588933 4.385681 2.198500 16 H 3.964303 3.698555 2.559894 4.364270 2.917443 11 12 13 14 15 11 C 0.000000 12 H 1.083114 0.000000 13 H 1.082498 1.817800 0.000000 14 C 1.356859 2.136703 2.138926 0.000000 15 H 2.138967 3.094395 2.508216 1.082493 0.000000 16 H 2.136695 2.500152 3.094383 1.083106 1.817759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422905 1.426619 0.515675 2 6 0 1.252736 0.719977 -0.293255 3 6 0 1.252977 -0.719380 -0.293420 4 6 0 0.423610 -1.426489 0.515587 5 1 0 1.823900 -1.213311 -1.079785 6 1 0 1.823513 1.214270 -1.079508 7 1 0 0.032263 1.033848 1.448635 8 1 0 0.310764 -2.498450 0.422326 9 1 0 0.309492 2.498531 0.422438 10 1 0 0.033246 -1.033969 1.448788 11 6 0 -1.497703 0.678112 -0.253143 12 1 0 -1.281483 1.249689 -1.147394 13 1 0 -1.957171 1.253758 0.540156 14 6 0 -1.497386 -0.678747 -0.252956 15 1 0 -1.956639 -1.254458 0.540413 16 1 0 -1.280715 -1.250463 -1.146999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407515 3.7763269 2.4055138 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.799174454437 2.695919975763 0.974484605738 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.367327690333 1.360558784406 -0.554171554937 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.367783069049 -1.359431751798 -0.554483359749 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.800506487132 -2.695672768123 0.974318309838 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 17 - 17 3.446671870671 -2.292824979779 -2.040497850236 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 18 - 18 3.445941102465 2.294638273616 -2.039974396097 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 H7 Shell 7 S 6 bf 19 - 19 0.060968219019 1.953690203347 2.737523498675 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.587258378533 -4.721386072336 0.798080560959 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 21 - 21 0.584855018193 4.721539502294 0.798292210286 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.062825275714 -1.953917614463 2.737812626773 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.830248546357 1.281446160027 -0.478370860295 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.421651166152 2.361569392859 -2.168260344354 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.698516458675 2.369258940770 1.020746991197 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.829649979104 -1.282645749271 -0.478017481508 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 -3.697511259254 -2.370582378593 1.021232650813 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 -2.420200033459 -2.363033173737 -2.167513902532 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 143.6635836536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108682644384 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0052 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=1.60D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.45D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.70D-05 Max=6.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.29D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.83D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=7.57D-08 Max=8.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.56D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=9.69D-09 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 -- -1.05889 -0.95763 -0.93319 -0.80527 -0.75245 Alpha occ. eigenvalues -- -0.66019 -0.62069 -0.58878 -0.53647 -0.51502 Alpha occ. eigenvalues -- -0.50736 -0.46085 -0.45563 -0.43930 -0.42891 Alpha occ. eigenvalues -- -0.33490 -0.33320 Alpha virt. eigenvalues -- 0.01650 0.03778 0.09277 0.17703 0.19506 Alpha virt. eigenvalues -- 0.20990 0.21519 0.21693 0.21982 0.22193 Alpha virt. eigenvalues -- 0.22880 0.23615 0.23708 0.23880 0.24628 Alpha virt. eigenvalues -- 0.24632 0.24904 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05889 -0.95763 -0.93319 -0.80527 -0.75245 1 1 C 1S 0.35198 -0.10682 0.47071 0.36167 0.03044 2 1PX 0.04031 -0.10906 0.05869 -0.07019 0.15496 3 1PY -0.09988 0.04234 0.00288 0.08632 -0.02575 4 1PZ -0.06140 0.04141 -0.06591 0.12254 -0.06087 5 2 C 1S 0.41806 -0.29490 0.30018 -0.27891 0.17470 6 1PX -0.08834 -0.01050 -0.08342 -0.14796 0.01911 7 1PY -0.05859 0.05774 0.20741 0.20413 0.11134 8 1PZ 0.06348 -0.01668 0.07027 0.18328 0.00657 9 3 C 1S 0.41807 -0.29496 -0.30011 -0.27891 -0.17472 10 1PX -0.08835 -0.01048 0.08331 -0.14787 -0.01918 11 1PY 0.05854 -0.05771 0.20747 -0.20423 0.11132 12 1PZ 0.06352 -0.01672 -0.07027 0.18326 -0.00654 13 4 C 1S 0.35198 -0.10694 -0.47068 0.36167 -0.03044 14 1PX 0.04027 -0.10904 -0.05867 -0.07011 -0.15494 15 1PY 0.09990 -0.04239 0.00286 -0.08636 -0.02583 16 1PZ -0.06140 0.04142 0.06590 0.12255 0.06087 17 5 H 1S 0.13869 -0.11945 -0.13651 -0.19358 -0.11245 18 6 H 1S 0.13869 -0.11942 0.13654 -0.19358 0.11244 19 7 H 1S 0.16361 -0.00996 0.17159 0.23433 -0.04856 20 8 H 1S 0.12129 -0.02384 -0.22147 0.21513 0.01339 21 9 H 1S 0.12129 -0.02379 0.22148 0.21513 -0.01339 22 10 H 1S 0.16360 -0.01005 -0.17158 0.23432 0.04852 23 11 C 1S 0.27634 0.51248 0.10375 -0.11750 -0.40877 24 1PX 0.04407 -0.03595 0.02882 0.04638 0.02470 25 1PY -0.06533 -0.15240 0.07641 0.07867 -0.28792 26 1PZ 0.01241 -0.00246 0.00920 0.05749 -0.00133 27 12 H 1S 0.11922 0.19377 0.07553 -0.05146 -0.27515 28 13 H 1S 0.11415 0.20700 0.07262 -0.00932 -0.29302 29 14 C 1S 0.27635 0.51246 -0.10387 -0.11750 0.40878 30 1PX 0.04404 -0.03602 -0.02885 0.04642 -0.02455 31 1PY 0.06535 0.15240 0.07637 -0.07864 -0.28795 32 1PZ 0.01238 -0.00251 -0.00918 0.05749 0.00138 33 15 H 1S 0.11415 0.20697 -0.07265 -0.00934 0.29303 34 16 H 1S 0.11924 0.19375 -0.07561 -0.05144 0.27517 6 7 8 9 10 O O O O O Eigenvalues -- -0.66019 -0.62069 -0.58878 -0.53647 -0.51502 1 1 C 1S 0.24299 0.06160 -0.00832 -0.00402 0.03424 2 1PX -0.15742 0.02592 -0.08349 -0.25611 -0.01406 3 1PY 0.12092 0.35135 0.10159 0.04817 0.06079 4 1PZ 0.25212 -0.15391 0.14847 0.28947 0.16310 5 2 C 1S -0.27847 -0.00392 0.02427 -0.01669 -0.01503 6 1PX -0.07017 0.12453 0.19502 0.16111 0.14137 7 1PY -0.15734 0.30440 -0.03866 -0.28257 0.01069 8 1PZ 0.12074 -0.22985 -0.14341 -0.18537 -0.05996 9 3 C 1S 0.27848 -0.00391 0.02422 -0.01670 -0.01504 10 1PX 0.07021 0.12465 0.19499 0.16097 0.14140 11 1PY -0.15728 -0.30431 0.03878 0.28268 -0.01063 12 1PZ -0.12083 -0.22993 -0.14336 -0.18532 -0.05999 13 4 C 1S -0.24301 0.06158 -0.00824 -0.00403 0.03423 14 1PX 0.15725 0.02604 -0.08339 -0.25601 -0.01397 15 1PY 0.12103 -0.35134 -0.10167 -0.04828 -0.06088 16 1PZ -0.25215 -0.15396 0.14855 0.28953 0.16312 17 5 H 1S 0.25541 0.23905 0.14016 0.06019 0.08394 18 6 H 1S -0.25538 0.23903 0.14022 0.06020 0.08392 19 7 H 1S 0.24332 -0.15216 0.10054 0.23171 0.10866 20 8 H 1S -0.19273 0.26355 0.06229 0.04106 0.04727 21 9 H 1S 0.19272 0.26355 0.06224 0.04109 0.04722 22 10 H 1S -0.24332 -0.15218 0.10058 0.23171 0.10866 23 11 C 1S -0.14545 0.01521 -0.00410 -0.02415 0.01194 24 1PX 0.02389 -0.00365 -0.18962 0.12396 0.09011 25 1PY -0.09896 0.07504 0.04450 0.21020 -0.56058 26 1PZ 0.04255 -0.13494 0.43511 -0.21087 -0.04454 27 12 H 1S -0.12326 0.11296 -0.24428 0.20135 -0.17494 28 13 H 1S -0.07811 -0.02778 0.28165 -0.06080 -0.26122 29 14 C 1S 0.14541 0.01519 -0.00409 -0.02414 0.01196 30 1PX -0.02383 -0.00361 -0.18962 0.12407 0.08984 31 1PY -0.09899 -0.07506 -0.04449 -0.21021 0.56059 32 1PZ -0.04243 -0.13493 0.43511 -0.21081 -0.04472 33 15 H 1S 0.07815 -0.02780 0.28165 -0.06078 -0.26123 34 16 H 1S 0.12319 0.11297 -0.24427 0.20136 -0.17490 11 12 13 14 15 O O O O O Eigenvalues -- -0.50736 -0.46085 -0.45563 -0.43930 -0.42891 1 1 C 1S -0.05119 0.04328 -0.00043 -0.00693 -0.00157 2 1PX -0.08090 0.12580 0.30471 -0.04650 -0.10972 3 1PY 0.48549 0.05910 -0.01997 -0.32472 -0.07165 4 1PZ -0.08436 -0.30943 0.24121 0.05830 0.20271 5 2 C 1S -0.05619 -0.07484 0.02284 -0.05031 0.02049 6 1PX 0.15802 -0.24270 0.32373 -0.00751 0.11355 7 1PY 0.01096 -0.01927 0.12706 0.41670 -0.00904 8 1PZ -0.22418 0.21395 0.28070 -0.16908 -0.12710 9 3 C 1S 0.05618 0.07492 0.02254 -0.05030 -0.02051 10 1PX -0.15791 0.24381 0.32290 -0.00733 -0.11370 11 1PY 0.01080 -0.01957 -0.12693 -0.41666 -0.00920 12 1PZ 0.22426 -0.21299 0.28140 -0.16923 0.12691 13 4 C 1S 0.05120 -0.04326 -0.00036 -0.00691 0.00160 14 1PX 0.08078 -0.12463 0.30526 -0.04670 0.10953 15 1PY 0.48550 0.05905 0.01976 0.32472 -0.07149 16 1PZ 0.08443 0.31038 0.23982 0.05844 -0.20284 17 5 H 1S -0.15209 0.27877 0.03475 0.22910 -0.14138 18 6 H 1S 0.15211 -0.27866 0.03578 0.22904 0.14146 19 7 H 1S -0.16643 -0.22935 0.07403 0.17308 0.16839 20 8 H 1S -0.34097 -0.08237 -0.05771 -0.27205 0.06369 21 9 H 1S 0.34098 0.08220 -0.05808 -0.27203 -0.06374 22 10 H 1S 0.16644 0.22963 0.07306 0.17317 -0.16836 23 11 C 1S -0.01517 0.00455 0.01978 -0.00590 -0.00374 24 1PX -0.00434 0.09449 -0.30388 0.14650 0.16901 25 1PY -0.00167 0.00509 0.05567 0.06624 -0.00336 26 1PZ -0.03436 -0.24440 -0.18543 0.03250 -0.39468 27 12 H 1S 0.02050 0.18397 0.08747 0.02653 0.29157 28 13 H 1S -0.02366 -0.18059 0.02477 -0.00160 -0.30067 29 14 C 1S 0.01520 -0.00445 0.01983 -0.00591 0.00372 30 1PX 0.00428 -0.09570 -0.30358 0.14659 -0.16883 31 1PY -0.00159 0.00493 -0.05590 -0.06616 -0.00330 32 1PZ 0.03432 0.24371 -0.18615 0.03241 0.39477 33 15 H 1S 0.02364 0.18069 0.02426 -0.00169 0.30063 34 16 H 1S -0.02051 -0.18366 0.08800 0.02661 -0.29162 16 17 18 19 20 O O V V V Eigenvalues -- -0.33490 -0.33320 0.01650 0.03778 0.09277 1 1 C 1S -0.05055 0.04372 -0.05576 0.01362 0.03495 2 1PX 0.09758 -0.46340 0.47221 0.07851 -0.34327 3 1PY 0.06130 -0.13781 0.12012 0.00723 -0.08234 4 1PZ -0.00370 -0.28354 0.30015 0.05857 -0.19299 5 2 C 1S 0.00578 -0.00041 -0.00575 -0.01577 0.05118 6 1PX 0.29939 -0.26521 -0.28508 -0.30675 0.33006 7 1PY 0.00765 -0.03437 -0.04762 -0.00252 -0.00003 8 1PZ 0.24803 -0.26964 -0.23981 -0.24296 0.29582 9 3 C 1S 0.00576 0.00039 -0.00572 0.01574 -0.05114 10 1PX 0.29905 0.26569 -0.28521 0.30674 -0.33010 11 1PY -0.00753 -0.03436 0.04758 -0.00243 -0.00013 12 1PZ 0.24756 0.27000 -0.23982 0.24287 -0.29576 13 4 C 1S -0.05050 -0.04384 -0.05581 -0.01360 -0.03502 14 1PX 0.09689 0.46372 0.47238 -0.07842 0.34334 15 1PY -0.06104 -0.13770 -0.11994 0.00718 -0.08221 16 1PZ -0.00412 0.28336 0.29998 -0.05848 0.19287 17 5 H 1S -0.01412 -0.04234 -0.02510 -0.00787 0.00446 18 6 H 1S -0.01423 0.04230 -0.02505 0.00786 -0.00447 19 7 H 1S -0.08834 0.01458 0.01344 0.05804 -0.01304 20 8 H 1S 0.01786 0.03229 0.00596 -0.00014 -0.01834 21 9 H 1S 0.01792 -0.03228 0.00593 0.00013 0.01838 22 10 H 1S -0.08830 -0.01470 0.01349 -0.05806 0.01308 23 11 C 1S 0.06294 -0.03887 0.02805 -0.04785 -0.04235 24 1PX 0.52231 0.14619 0.14045 -0.53144 -0.33869 25 1PY 0.08394 -0.03134 0.02755 -0.05012 -0.03683 26 1PZ 0.19965 0.08558 0.05983 -0.21029 -0.13951 27 12 H 1S 0.02843 -0.06516 0.03267 0.02632 -0.00168 28 13 H 1S 0.01689 -0.03264 0.03893 0.03515 -0.00339 29 14 C 1S 0.06286 0.03897 0.02805 0.04784 0.04234 30 1PX 0.52253 -0.14538 0.14037 0.53147 0.33870 31 1PY -0.08358 -0.03161 -0.02745 -0.04980 -0.03663 32 1PZ 0.19987 -0.08533 0.05979 0.21038 0.13955 33 15 H 1S 0.01687 0.03267 0.03893 -0.03516 0.00338 34 16 H 1S 0.02832 0.06524 0.03269 -0.02627 0.00172 21 22 23 24 25 V V V V V Eigenvalues -- 0.17703 0.19506 0.20990 0.21519 0.21693 1 1 C 1S -0.01447 -0.10245 -0.02859 0.04854 0.13866 2 1PX -0.09036 -0.20192 -0.01283 -0.01249 0.12050 3 1PY 0.19041 0.03370 0.05214 -0.00268 -0.42749 4 1PZ -0.00227 0.30685 -0.01226 0.03871 0.01417 5 2 C 1S -0.20724 0.02250 0.03497 -0.02408 -0.24464 6 1PX -0.02181 -0.27117 -0.01013 -0.02523 0.10839 7 1PY 0.58158 0.03143 0.02379 -0.01461 -0.14669 8 1PZ 0.02640 0.29576 0.01160 0.01397 -0.11113 9 3 C 1S 0.20725 0.02257 0.03496 0.02396 -0.24479 10 1PX 0.02161 -0.27115 -0.01014 0.02530 0.10844 11 1PY 0.58159 -0.03158 -0.02379 -0.01452 0.14685 12 1PZ -0.02629 0.29583 0.01161 -0.01402 -0.11127 13 4 C 1S 0.01447 -0.10246 -0.02854 -0.04847 0.13877 14 1PX 0.09026 -0.20186 -0.01283 0.01253 0.12049 15 1PY 0.19044 -0.03383 -0.05215 -0.00245 0.42755 16 1PZ 0.00224 0.30698 -0.01222 -0.03871 0.01397 17 5 H 1S 0.08393 0.35018 -0.02106 -0.05111 0.11270 18 6 H 1S -0.08394 0.35019 -0.02110 0.05117 0.11270 19 7 H 1S 0.08542 -0.25172 0.04068 -0.06972 -0.23309 20 8 H 1S 0.24202 0.06723 -0.03202 0.02907 0.31656 21 9 H 1S -0.24203 0.06722 -0.03199 -0.02891 0.31666 22 10 H 1S -0.08540 -0.25179 0.04061 0.06962 -0.23293 23 11 C 1S -0.00522 0.00797 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0.25843 -0.02302 8 1PZ -0.19636 0.16468 -0.10056 -0.11115 -0.05174 9 3 C 1S 0.32659 0.35390 -0.01992 0.09707 -0.05911 10 1PX -0.24217 0.11593 0.07670 -0.07514 -0.03204 11 1PY -0.09416 0.03396 0.04187 0.25831 -0.02294 12 1PZ 0.19619 -0.16461 -0.10069 0.11118 0.05183 13 4 C 1S -0.19581 -0.14880 0.41668 0.19847 -0.06188 14 1PX -0.25100 0.01620 -0.05278 -0.04061 0.00331 15 1PY -0.07881 -0.15087 -0.10809 -0.36737 0.05397 16 1PZ 0.34969 -0.11194 0.13221 -0.02008 -0.01846 17 5 H 1S -0.04079 -0.42059 -0.06131 0.13750 0.07450 18 6 H 1S 0.04068 0.42059 -0.06129 -0.13762 -0.07429 19 7 H 1S 0.21569 -0.28532 -0.33394 0.01894 -0.03242 20 8 H 1S 0.09095 -0.03940 -0.36906 -0.44776 0.06919 21 9 H 1S -0.09085 0.03939 -0.36900 0.44782 -0.06917 22 10 H 1S -0.21595 0.28541 -0.33386 -0.01895 0.03262 23 11 C 1S -0.00447 0.07259 0.08826 0.04844 0.50434 24 1PX -0.01651 -0.01538 -0.00943 -0.01402 -0.09652 25 1PY 0.01922 -0.09746 0.06185 0.02722 -0.13419 26 1PZ 0.00187 0.01605 -0.01655 0.02103 0.07859 27 12 H 1S -0.00483 0.00880 -0.09557 -0.03296 -0.21743 28 13 H 1S -0.01184 -0.01333 -0.06136 -0.06924 -0.37249 29 14 C 1S 0.00449 -0.07258 0.08810 -0.04844 -0.50428 30 1PX 0.01650 0.01542 -0.00935 0.01400 0.09655 31 1PY 0.01920 -0.09746 -0.06194 0.02722 -0.13421 32 1PZ -0.00191 -0.01601 -0.01659 -0.02102 -0.07852 33 15 H 1S 0.01184 0.01332 -0.06125 0.06923 0.37240 34 16 H 1S 0.00478 -0.00880 -0.09554 0.03298 0.21740 31 32 33 34 V V V V Eigenvalues -- 0.23880 0.24628 0.24632 0.24904 1 1 C 1S 0.10514 -0.00545 0.08906 -0.32297 2 1PX 0.14473 -0.00566 -0.03565 0.03672 3 1PY 0.13527 0.01067 -0.01928 0.10646 4 1PZ -0.24005 -0.00028 0.04860 -0.16157 5 2 C 1S -0.30695 0.01002 0.00559 -0.03684 6 1PX -0.05333 -0.00595 0.03455 -0.19301 7 1PY -0.24588 -0.00887 0.00662 -0.04739 8 1PZ 0.11594 0.00960 -0.02557 0.25978 9 3 C 1S -0.30683 -0.00975 0.00606 0.03674 10 1PX -0.05357 0.00756 0.03437 0.19297 11 1PY 0.24591 -0.00917 -0.00621 -0.04719 12 1PZ 0.11610 -0.01079 -0.02527 -0.25978 13 4 C 1S 0.10508 0.00960 0.08888 0.32292 14 1PX 0.14467 0.00399 -0.03586 -0.03659 15 1PY -0.13537 0.01156 0.01882 0.10640 16 1PZ -0.24005 0.00254 0.04863 0.16149 17 5 H 1S 0.38231 -0.00359 -0.03678 -0.26094 18 6 H 1S 0.38223 0.00187 -0.03674 0.26107 19 7 H 1S 0.17798 0.00862 -0.11675 0.39356 20 8 H 1S -0.19808 0.00745 -0.04806 -0.10267 21 9 H 1S -0.19798 -0.00968 -0.04761 0.10267 22 10 H 1S 0.17802 -0.01406 -0.11641 -0.39339 23 11 C 1S -0.03544 -0.12520 -0.35906 0.07761 24 1PX 0.00102 -0.16694 0.03789 0.00320 25 1PY -0.02596 0.01451 -0.28271 0.01492 26 1PZ -0.00004 0.45183 0.02749 0.00569 27 12 H 1S 0.03168 0.43158 0.36646 -0.05969 28 13 H 1S 0.03416 -0.26539 0.34356 -0.07302 29 14 C 1S -0.03521 0.10821 -0.36470 -0.07741 30 1PX 0.00097 0.16857 0.02988 -0.00324 31 1PY 0.02603 0.02772 0.28182 0.01476 32 1PZ 0.00000 -0.45005 0.04855 -0.00571 33 15 H 1S 0.03399 0.28123 0.33092 0.07281 34 16 H 1S 0.03159 -0.41394 0.38642 0.05949 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12342 2 1PX -0.03573 0.99559 3 1PY 0.03027 0.00950 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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 1.06838 17 5 H 1S 0.00000 0.86294 18 6 H 1S 0.00000 0.00000 0.86295 19 7 H 1S 0.00000 0.00000 0.00000 0.84731 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86201 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86201 22 10 H 1S 0.00000 0.84732 23 11 C 1S 0.00000 0.00000 1.11792 24 1PX 0.00000 0.00000 0.00000 1.02469 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02761 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11731 27 12 H 1S 0.00000 0.85457 28 13 H 1S 0.00000 0.00000 0.86155 29 14 C 1S 0.00000 0.00000 0.00000 1.11792 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02466 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 1.02762 32 1PZ 0.00000 1.11733 33 15 H 1S 0.00000 0.00000 0.86155 34 16 H 1S 0.00000 0.00000 0.00000 0.85456 Gross orbital populations: 1 1 1 C 1S 1.12342 2 1PX 0.99559 3 1PY 1.09443 4 1PZ 1.06837 5 2 C 1S 1.10216 6 1PX 1.00626 7 1PY 0.98864 8 1PZ 1.04522 9 3 C 1S 1.10216 10 1PX 1.00625 11 1PY 0.98861 12 1PZ 1.04524 13 4 C 1S 1.12342 14 1PX 0.99561 15 1PY 1.09440 16 1PZ 1.06838 17 5 H 1S 0.86294 18 6 H 1S 0.86295 19 7 H 1S 0.84731 20 8 H 1S 0.86201 21 9 H 1S 0.86201 22 10 H 1S 0.84732 23 11 C 1S 1.11792 24 1PX 1.02469 25 1PY 1.02761 26 1PZ 1.11731 27 12 H 1S 0.85457 28 13 H 1S 0.86155 29 14 C 1S 1.11792 30 1PX 1.02466 31 1PY 1.02762 32 1PZ 1.11733 33 15 H 1S 0.86155 34 16 H 1S 0.85456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281807 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142267 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.281823 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862945 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862945 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.847313 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862008 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862010 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847316 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287532 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854566 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861549 0.000000 0.000000 0.000000 14 C 0.000000 4.287525 0.000000 0.000000 15 H 0.000000 0.000000 0.861547 0.000000 16 H 0.000000 0.000000 0.000000 0.854565 Mulliken charges: 1 1 C -0.281807 2 C -0.142281 3 C -0.142267 4 C -0.281823 5 H 0.137055 6 H 0.137055 7 H 0.152687 8 H 0.137992 9 H 0.137990 10 H 0.152684 11 C -0.287532 12 H 0.145434 13 H 0.138451 14 C -0.287525 15 H 0.138453 16 H 0.145435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008870 2 C -0.005226 3 C -0.005212 4 C 0.008853 11 C -0.003648 14 C -0.003638 APT charges: 1 1 C -0.281807 2 C -0.142281 3 C -0.142267 4 C -0.281823 5 H 0.137055 6 H 0.137055 7 H 0.152687 8 H 0.137992 9 H 0.137990 10 H 0.152684 11 C -0.287532 12 H 0.145434 13 H 0.138451 14 C -0.287525 15 H 0.138453 16 H 0.145435 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008870 2 C -0.005226 3 C -0.005212 4 C 0.008853 11 C -0.003648 14 C -0.003638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3271 Y= -0.0001 Z= 0.1323 Tot= 0.3529 N-N= 1.436635836536D+02 E-N=-2.453071138866D+02 KE=-2.102515851880D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058886 -1.074009 2 O -0.957633 -0.974473 3 O -0.933194 -0.943625 4 O -0.805272 -0.816607 5 O -0.752453 -0.778525 6 O -0.660195 -0.681536 7 O -0.620694 -0.612380 8 O -0.588784 -0.586207 9 O -0.536473 -0.502137 10 O -0.515023 -0.490727 11 O -0.507362 -0.505129 12 O -0.460854 -0.479751 13 O -0.455630 -0.447748 14 O -0.439303 -0.447061 15 O -0.428908 -0.459552 16 O -0.334900 -0.355326 17 O -0.333200 -0.357785 18 V 0.016497 -0.262423 19 V 0.037775 -0.252365 20 V 0.092765 -0.219697 21 V 0.177027 -0.175517 22 V 0.195062 -0.200770 23 V 0.209903 -0.237652 24 V 0.215190 -0.160450 25 V 0.216932 -0.197561 26 V 0.219821 -0.165748 27 V 0.221931 -0.242419 28 V 0.228804 -0.244888 29 V 0.236154 -0.196150 30 V 0.237079 -0.235537 31 V 0.238803 -0.203478 32 V 0.246285 -0.200385 33 V 0.246316 -0.227244 34 V 0.249043 -0.209086 Total kinetic energy from orbitals=-2.102515851880D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.096 -0.004 56.992 -12.433 -0.004 25.956 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 0.017447872 0.006865682 0.007019718 2 6 0.000005908 -0.000009211 -0.000024426 3 6 0.000027814 0.000009744 -0.000001751 4 6 0.017475877 -0.006848774 0.007034283 5 1 0.000022390 -0.000035344 -0.000007686 6 1 0.000027707 0.000034722 -0.000000579 7 1 0.000034010 0.000004420 0.000011220 8 1 0.000041606 -0.000009657 0.000000332 9 1 0.000053608 0.000009035 0.000004440 10 1 0.000015247 -0.000007852 -0.000002938 11 6 -0.017611634 -0.006701683 -0.007065103 12 1 0.000030605 -0.000013146 0.000047866 13 1 0.000005794 -0.000020416 0.000007332 14 6 -0.017603276 0.006683963 -0.007071435 15 1 0.000011987 0.000025982 0.000014773 16 1 0.000014484 0.000012535 0.000033954 ------------------------------------------------------------------- Cartesian Forces: Max 0.017611634 RMS 0.005795486 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016424098 RMS 0.002505446 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01852 0.00170 0.00617 0.00859 0.01026 Eigenvalues --- 0.01187 0.01320 0.01502 0.01624 0.01875 Eigenvalues --- 0.02111 0.02332 0.02540 0.02659 0.03111 Eigenvalues --- 0.03414 0.04036 0.04276 0.04510 0.05449 Eigenvalues --- 0.05859 0.06014 0.06629 0.08083 0.09179 Eigenvalues --- 0.10756 0.10969 0.12156 0.21800 0.22660 Eigenvalues --- 0.25025 0.26077 0.26445 0.27078 0.27231 Eigenvalues --- 0.27331 0.27690 0.27909 0.40332 0.60249 Eigenvalues --- 0.61705 0.69366 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D1 D23 1 0.52807 0.49343 0.24582 -0.21670 0.19439 D47 D42 D2 A17 R12 1 0.18038 -0.17569 -0.16943 0.15767 0.13573 RFO step: Lambda0=1.327161043D-02 Lambda=-3.66818134D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.02572043 RMS(Int)= 0.00145624 Iteration 2 RMS(Cart)= 0.00112872 RMS(Int)= 0.00086184 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00086184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56497 0.00074 0.00000 0.02456 0.02463 2.58960 R2 2.05040 -0.00005 0.00000 -0.00008 0.00053 2.05093 R3 2.04453 0.00000 0.00000 0.00125 0.00125 2.04578 R4 4.15743 0.01476 0.00000 -0.15590 -0.15623 4.00120 R5 2.71999 0.00113 0.00000 -0.03315 -0.03294 2.68705 R6 2.05998 0.00003 0.00000 -0.00097 -0.00097 2.05901 R7 2.56498 0.00049 0.00000 0.02433 0.02447 2.58945 R8 2.05997 0.00003 0.00000 -0.00099 -0.00099 2.05898 R9 2.04452 0.00001 0.00000 0.00129 0.00129 2.04580 R10 2.05044 -0.00079 0.00000 -0.00010 0.00037 2.05081 R11 4.15740 0.01642 0.00000 -0.15343 -0.15332 4.00408 R12 4.37642 0.00365 0.00000 -0.01011 -0.01020 4.36621 R13 4.15376 0.00188 0.00000 0.07471 0.07460 4.22836 R14 4.37705 0.00341 0.00000 -0.00292 -0.00321 4.37384 R15 2.04679 -0.00004 0.00000 0.00102 0.00102 2.04781 R16 2.04562 -0.00119 0.00000 0.00007 0.00019 2.04582 R17 2.56409 -0.00097 0.00000 0.02846 0.02825 2.59234 R18 2.04561 -0.00001 0.00000 0.00072 0.00072 2.04633 R19 2.04677 -0.00003 0.00000 0.00089 0.00089 2.04766 A1 2.14611 0.00041 0.00000 -0.01059 -0.01364 2.13248 A2 2.12766 -0.00024 0.00000 -0.01393 -0.01442 2.11324 A3 1.71968 0.00313 0.00000 0.03303 0.03335 1.75302 A4 1.97687 0.00020 0.00000 0.00038 -0.00078 1.97609 A5 1.78795 0.00001 0.00000 -0.01018 -0.01039 1.77756 A6 2.11857 0.00022 0.00000 -0.01278 -0.01334 2.10523 A7 2.11053 -0.00013 0.00000 -0.00802 -0.00785 2.10268 A8 2.04123 0.00001 0.00000 0.01731 0.01747 2.05869 A9 2.11857 -0.00005 0.00000 -0.01297 -0.01346 2.10510 A10 2.04124 0.00014 0.00000 0.01739 0.01752 2.05876 A11 2.11056 -0.00001 0.00000 -0.00795 -0.00782 2.10273 A12 2.12765 -0.00005 0.00000 -0.01262 -0.01305 2.11460 A13 2.14598 0.00090 0.00000 -0.00948 -0.01158 2.13440 A14 1.71960 0.00326 0.00000 0.03162 0.03190 1.75150 A15 1.97691 -0.00023 0.00000 -0.00145 -0.00337 1.97354 A16 1.78807 -0.00035 0.00000 -0.01359 -0.01369 1.77438 A17 1.50501 0.00489 0.00000 -0.06277 -0.06244 1.44257 A18 1.50546 0.00071 0.00000 0.06012 0.06107 1.56652 A19 1.50427 -0.00097 0.00000 0.04637 0.04652 1.55079 A20 1.91769 -0.00048 0.00000 0.00285 0.00268 1.92037 A21 1.97550 -0.00014 0.00000 0.06494 0.06484 2.04034 A22 1.72475 0.00040 0.00000 -0.00004 0.00072 1.72547 A23 1.99233 -0.00027 0.00000 0.00064 -0.00303 1.98931 A24 2.12678 -0.00071 0.00000 -0.01703 -0.01910 2.10768 A25 2.13149 0.00117 0.00000 -0.01258 -0.01351 2.11798 A26 1.91786 -0.00144 0.00000 0.00040 0.00002 1.91787 A27 1.50440 0.00026 0.00000 0.04901 0.04957 1.55397 A28 1.50502 0.00100 0.00000 0.06388 0.06494 1.56997 A29 1.72502 -0.00011 0.00000 -0.00367 -0.00257 1.72245 A30 1.22423 0.00036 0.00000 0.04555 0.04543 1.26965 A31 1.97502 -0.00013 0.00000 0.06835 0.06814 2.04316 A32 2.13157 0.00074 0.00000 -0.01359 -0.01507 2.11650 A33 2.12678 -0.00065 0.00000 -0.01701 -0.01914 2.10764 A34 1.99228 0.00000 0.00000 0.00065 -0.00292 1.98936 D1 0.44924 -0.00257 0.00000 0.12183 0.12143 0.57067 D2 -2.86924 -0.00195 0.00000 0.09982 0.09971 -2.76953 D3 -2.98207 -0.00095 0.00000 0.01674 0.01681 -2.96526 D4 -0.01737 -0.00033 0.00000 -0.00528 -0.00491 -0.02227 D5 -1.05369 0.00122 0.00000 0.02243 0.02193 -1.03175 D6 1.91102 0.00184 0.00000 0.00042 0.00021 1.91123 D7 -2.06197 0.00012 0.00000 -0.07965 -0.07929 -2.14126 D8 1.34677 -0.00130 0.00000 0.01925 0.01973 1.36651 D9 -1.23017 -0.00082 0.00000 -0.01263 -0.01181 -1.24198 D10 3.05394 -0.00057 0.00000 -0.00233 -0.00223 3.05172 D11 0.90959 -0.00138 0.00000 -0.00721 -0.00696 0.90263 D12 0.95983 0.00011 0.00000 -0.01867 -0.01841 0.94142 D13 -1.03924 0.00035 0.00000 -0.00836 -0.00882 -1.04807 D14 3.09959 -0.00046 0.00000 -0.01325 -0.01356 3.08603 D15 -0.00028 0.00007 0.00000 -0.00170 -0.00170 -0.00199 D16 2.97141 0.00058 0.00000 -0.02557 -0.02559 2.94582 D17 -2.97171 -0.00051 0.00000 0.02180 0.02185 -2.94986 D18 -0.00002 0.00000 0.00000 -0.00207 -0.00204 -0.00205 D19 2.98240 0.00046 0.00000 -0.01827 -0.01813 2.96427 D20 -0.44934 0.00313 0.00000 -0.12095 -0.12057 -0.56991 D21 1.05392 -0.00144 0.00000 -0.01923 -0.01870 1.03522 D22 0.01742 -0.00008 0.00000 0.00413 0.00393 0.02135 D23 2.86886 0.00259 0.00000 -0.09855 -0.09851 2.77035 D24 -1.91106 -0.00198 0.00000 0.00317 0.00336 -1.90770 D25 -0.90925 0.00158 0.00000 0.00154 0.00145 -0.90780 D26 -3.05377 0.00091 0.00000 -0.00291 -0.00232 -3.05609 D27 1.23036 0.00104 0.00000 0.00806 0.00730 1.23766 D28 -3.09925 0.00052 0.00000 0.00786 0.00833 -3.09092 D29 1.03942 -0.00015 0.00000 0.00340 0.00456 1.04398 D30 -0.95964 -0.00002 0.00000 0.01437 0.01418 -0.94545 D31 -2.13796 -0.00017 0.00000 -0.01293 -0.01454 -2.15250 D32 -0.00022 -0.00020 0.00000 0.00293 0.00289 0.00267 D33 0.45752 -0.00085 0.00000 0.00693 0.00639 0.46391 D34 1.71492 -0.00052 0.00000 0.05905 0.05858 1.77350 D35 -1.71397 -0.00018 0.00000 -0.07023 -0.07008 -1.78405 D36 -0.45794 0.00032 0.00000 -0.00274 -0.00216 -0.46011 D37 -0.00020 -0.00033 0.00000 0.00126 0.00133 0.00113 D38 1.25720 0.00000 0.00000 0.05338 0.05353 1.31073 D39 -2.17169 0.00034 0.00000 -0.07589 -0.07514 -2.24683 D40 1.71396 0.00004 0.00000 0.07300 0.07281 1.78677 D41 2.17170 -0.00061 0.00000 0.07699 0.07631 2.24800 D42 -2.85409 -0.00028 0.00000 0.12911 0.12850 -2.72559 D43 0.00021 0.00006 0.00000 -0.00016 -0.00016 0.00004 D44 -1.71504 0.00082 0.00000 -0.05198 -0.05154 -1.76659 D45 -1.25730 0.00016 0.00000 -0.04799 -0.04805 -1.30535 D46 0.00010 0.00050 0.00000 0.00413 0.00415 0.00425 D47 2.85439 0.00083 0.00000 -0.12514 -0.12452 2.72988 Item Value Threshold Converged? Maximum Force 0.016424 0.000450 NO RMS Force 0.002505 0.000300 NO Maximum Displacement 0.077090 0.001800 NO RMS Displacement 0.025885 0.001200 NO Predicted change in Energy= 5.294787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391119 1.409485 0.500624 2 6 0 1.264721 0.711459 -0.291502 3 6 0 1.264859 -0.710465 -0.291298 4 6 0 0.392953 -1.408243 0.502775 5 1 0 1.838416 -1.221336 -1.064081 6 1 0 1.839791 1.222166 -1.063290 7 1 0 0.064372 1.038804 1.466916 8 1 0 0.269963 -2.478312 0.394000 9 1 0 0.269902 2.479633 0.390738 10 1 0 0.066399 -1.038643 1.469475 11 6 0 -1.457191 0.684817 -0.235421 12 1 0 -1.304253 1.240408 -1.153157 13 1 0 -1.961631 1.246837 0.540270 14 6 0 -1.456801 -0.686991 -0.237360 15 1 0 -1.964791 -1.250263 0.535481 16 1 0 -1.303514 -1.239817 -1.156611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370359 0.000000 3 C 2.425850 1.421924 0.000000 4 C 2.817730 2.425694 1.370279 0.000000 5 H 3.385881 2.159097 1.089565 2.139938 0.000000 6 H 2.139992 1.089580 2.159069 3.385993 2.443503 7 H 1.085306 2.154072 2.755436 2.650580 3.829022 8 H 3.891146 3.410879 2.141199 1.082592 2.483150 9 H 1.082582 2.140457 3.410548 3.891436 4.274799 10 H 2.652819 2.756786 2.155070 1.085242 3.097148 11 C 2.117346 2.722620 3.059328 2.889441 3.896296 12 H 2.374418 2.760772 3.339018 3.554993 3.993055 13 H 2.358698 3.374584 3.864295 3.548933 4.806889 14 C 2.890439 3.060273 2.722295 2.118866 3.439106 15 H 3.553278 3.868074 3.377215 2.363258 4.125993 16 H 3.554857 3.339419 2.761434 2.379061 3.143347 6 7 8 9 10 6 H 0.000000 7 H 3.096397 0.000000 8 H 4.275698 3.682869 0.000000 9 H 2.481929 1.810080 4.957946 0.000000 10 H 3.830284 2.077450 1.808516 3.685560 0.000000 11 C 3.441541 2.310500 3.658499 2.568324 2.863269 12 H 3.145381 2.962863 4.324434 2.529279 3.735098 13 H 4.125872 2.237552 4.344899 2.553798 3.193705 14 C 3.898020 2.863021 2.566935 3.661081 2.314537 15 H 4.810802 3.197640 2.553869 4.350508 2.245632 16 H 3.993800 3.734450 2.532605 4.324839 2.968747 11 12 13 14 15 11 C 0.000000 12 H 1.083656 0.000000 13 H 1.082600 1.816557 0.000000 14 C 1.371810 2.139351 2.144587 0.000000 15 H 2.143940 3.080787 2.497106 1.082872 0.000000 16 H 2.139258 2.480228 3.081554 1.083576 1.816747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386851 1.407820 0.504019 2 6 0 1.266107 0.706314 -0.278721 3 6 0 1.260399 -0.715598 -0.278769 4 6 0 0.377082 -1.409892 0.505687 5 1 0 1.840191 -1.228719 -1.045384 6 1 0 1.851599 1.214757 -1.044142 7 1 0 0.048133 1.038356 1.466649 8 1 0 0.250880 -2.479431 0.395394 9 1 0 0.271230 2.478472 0.393018 10 1 0 0.041595 -1.039082 1.468858 11 6 0 -1.456339 0.690857 -0.252135 12 1 0 -1.291185 1.245937 -1.168061 13 1 0 -1.966839 1.254842 0.518145 14 6 0 -1.461565 -0.680942 -0.254315 15 1 0 -1.980210 -1.242223 0.512876 16 1 0 -1.300601 -1.234270 -1.171950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4148171 3.8654520 2.4531361 Standard basis: VSTO-6G (5D, 7F) 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 144.1463351810 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\lh3614\Desktop\ex1\NOV30 HLY ex1 TS opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000019 0.005507 0.001958 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113037636791 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002199131 0.004990233 0.004611490 2 6 0.002103953 -0.006180166 -0.003293295 3 6 0.002059495 0.006158586 -0.003150595 4 6 0.001755307 -0.005195135 0.004488663 5 1 0.000394831 0.000088930 0.000189281 6 1 0.000360736 -0.000093966 0.000162291 7 1 0.000291246 -0.000101520 0.000605546 8 1 0.000264017 -0.000204861 0.000100279 9 1 0.000101963 0.000180380 0.000190533 10 1 0.000286785 0.000301647 0.000500283 11 6 -0.005122201 0.003691981 -0.002600094 12 1 0.000389024 0.000333170 -0.000097449 13 1 -0.000291058 0.000077816 0.000356448 14 6 -0.005342514 -0.003538644 -0.002364852 15 1 0.000041395 -0.000138860 0.000335034 16 1 0.000507892 -0.000369592 -0.000033565 ------------------------------------------------------------------- Cartesian Forces: Max 0.006180166 RMS 0.002510564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005675197 RMS 0.001179723 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04096 0.00170 0.00628 0.00859 0.01028 Eigenvalues --- 0.01209 0.01327 0.01506 0.01624 0.01875 Eigenvalues --- 0.02110 0.02325 0.02620 0.02684 0.03108 Eigenvalues --- 0.03413 0.04042 0.04286 0.04638 0.05444 Eigenvalues --- 0.05854 0.06101 0.06618 0.08062 0.09221 Eigenvalues --- 0.10751 0.10964 0.12152 0.21773 0.22641 Eigenvalues --- 0.25011 0.26076 0.26443 0.27074 0.27228 Eigenvalues --- 0.27326 0.27689 0.27908 0.40087 0.60240 Eigenvalues --- 0.61693 0.68957 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D1 D23 1 0.54259 0.50561 0.23548 -0.20422 0.19903 D2 D47 A17 D42 R12 1 -0.17105 0.16570 0.16505 -0.16101 0.12573 RFO step: Lambda0=4.359838243D-04 Lambda=-5.01398874D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00964086 RMS(Int)= 0.00018455 Iteration 2 RMS(Cart)= 0.00013172 RMS(Int)= 0.00009895 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58960 0.00516 0.00000 0.01876 0.01878 2.60839 R2 2.05093 0.00014 0.00000 0.00048 0.00066 2.05159 R3 2.04578 0.00015 0.00000 -0.00054 -0.00054 2.04525 R4 4.00120 0.00369 0.00000 -0.03362 -0.03359 3.96761 R5 2.68705 -0.00278 0.00000 -0.02463 -0.02460 2.66244 R6 2.05901 0.00003 0.00000 0.00022 0.00022 2.05923 R7 2.58945 0.00505 0.00000 0.01876 0.01877 2.60822 R8 2.05898 0.00003 0.00000 0.00028 0.00028 2.05926 R9 2.04580 0.00016 0.00000 -0.00067 -0.00067 2.04514 R10 2.05081 0.00000 0.00000 0.00085 0.00100 2.05181 R11 4.00408 0.00414 0.00000 -0.03446 -0.03445 3.96962 R12 4.36621 0.00133 0.00000 0.04008 0.03990 4.40612 R13 4.22836 0.00084 0.00000 0.08024 0.08033 4.30869 R14 4.37384 0.00144 0.00000 0.03032 0.03023 4.40407 R15 2.04781 0.00031 0.00000 -0.00025 -0.00025 2.04757 R16 2.04582 0.00017 0.00000 0.00071 0.00069 2.04650 R17 2.59234 0.00568 0.00000 0.02052 0.02050 2.61284 R18 2.04633 0.00029 0.00000 0.00032 0.00032 2.04665 R19 2.04766 0.00029 0.00000 -0.00015 -0.00015 2.04751 A1 2.13248 0.00009 0.00000 -0.00783 -0.00802 2.12446 A2 2.11324 0.00020 0.00000 -0.00475 -0.00482 2.10842 A3 1.75302 0.00034 0.00000 -0.00682 -0.00685 1.74617 A4 1.97609 -0.00009 0.00000 0.00122 0.00091 1.97699 A5 1.77756 0.00012 0.00000 0.00249 0.00246 1.78002 A6 2.10523 0.00056 0.00000 0.00025 0.00023 2.10546 A7 2.10268 -0.00008 0.00000 -0.00659 -0.00661 2.09607 A8 2.05869 -0.00036 0.00000 0.00809 0.00809 2.06678 A9 2.10510 0.00056 0.00000 0.00040 0.00038 2.10548 A10 2.05876 -0.00036 0.00000 0.00805 0.00804 2.06680 A11 2.10273 -0.00009 0.00000 -0.00664 -0.00666 2.09608 A12 2.11460 0.00019 0.00000 -0.00567 -0.00573 2.10887 A13 2.13440 0.00000 0.00000 -0.00949 -0.00970 2.12470 A14 1.75150 0.00032 0.00000 -0.00648 -0.00649 1.74501 A15 1.97354 0.00002 0.00000 0.00366 0.00333 1.97687 A16 1.77438 0.00020 0.00000 0.00750 0.00749 1.78187 A17 1.44257 0.00114 0.00000 -0.03306 -0.03305 1.40952 A18 1.56652 0.00012 0.00000 0.01404 0.01420 1.58072 A19 1.55079 -0.00020 0.00000 0.02033 0.02031 1.57109 A20 1.92037 -0.00039 0.00000 -0.00206 -0.00206 1.91831 A21 2.04034 -0.00008 0.00000 0.01130 0.01121 2.05155 A22 1.72547 -0.00007 0.00000 -0.00309 -0.00297 1.72250 A23 1.98931 -0.00011 0.00000 0.00166 0.00137 1.99067 A24 2.10768 -0.00010 0.00000 -0.00375 -0.00392 2.10376 A25 2.11798 0.00040 0.00000 -0.00985 -0.00995 2.10803 A26 1.91787 -0.00052 0.00000 0.00170 0.00169 1.91957 A27 1.55397 0.00008 0.00000 0.01533 0.01531 1.56927 A28 1.56997 0.00011 0.00000 0.01029 0.01042 1.58038 A29 1.72245 -0.00018 0.00000 -0.00038 -0.00032 1.72214 A30 1.26965 0.00011 0.00000 0.01719 0.01732 1.28697 A31 2.04316 -0.00014 0.00000 0.00873 0.00867 2.05183 A32 2.11650 0.00030 0.00000 -0.00845 -0.00852 2.10798 A33 2.10764 -0.00009 0.00000 -0.00370 -0.00384 2.10380 A34 1.98936 -0.00008 0.00000 0.00187 0.00168 1.99104 D1 0.57067 -0.00110 0.00000 0.03062 0.03061 0.60128 D2 -2.76953 -0.00050 0.00000 0.04192 0.04189 -2.72764 D3 -2.96526 -0.00052 0.00000 -0.00415 -0.00414 -2.96940 D4 -0.02227 0.00007 0.00000 0.00715 0.00715 -0.01513 D5 -1.03175 -0.00006 0.00000 -0.00795 -0.00797 -1.03972 D6 1.91123 0.00054 0.00000 0.00335 0.00332 1.91455 D7 -2.14126 0.00045 0.00000 -0.01028 -0.01031 -2.15157 D8 1.36651 -0.00014 0.00000 0.02306 0.02306 1.38956 D9 -1.24198 -0.00043 0.00000 0.00329 0.00338 -1.23859 D10 3.05172 -0.00031 0.00000 0.00224 0.00218 3.05389 D11 0.90263 -0.00058 0.00000 0.00478 0.00479 0.90742 D12 0.94142 -0.00004 0.00000 -0.00358 -0.00358 0.93785 D13 -1.04807 0.00007 0.00000 -0.00463 -0.00479 -1.05285 D14 3.08603 -0.00019 0.00000 -0.00209 -0.00217 3.08386 D15 -0.00199 -0.00001 0.00000 0.00297 0.00297 0.00098 D16 2.94582 0.00063 0.00000 0.01270 0.01276 2.95859 D17 -2.94986 -0.00062 0.00000 -0.00644 -0.00651 -2.95637 D18 -0.00205 0.00002 0.00000 0.00329 0.00329 0.00124 D19 2.96427 0.00054 0.00000 0.00507 0.00505 2.96932 D20 -0.56991 0.00120 0.00000 -0.02989 -0.02987 -0.59979 D21 1.03522 -0.00002 0.00000 0.00277 0.00277 1.03799 D22 0.02135 -0.00009 0.00000 -0.00656 -0.00656 0.01479 D23 2.77035 0.00058 0.00000 -0.04151 -0.04148 2.72887 D24 -1.90770 -0.00064 0.00000 -0.00886 -0.00884 -1.91654 D25 -0.90780 0.00066 0.00000 -0.00270 -0.00271 -0.91051 D26 -3.05609 0.00041 0.00000 -0.00035 -0.00035 -3.05644 D27 1.23766 0.00049 0.00000 -0.00190 -0.00196 1.23570 D28 -3.09092 0.00025 0.00000 0.00316 0.00325 -3.08766 D29 1.04398 0.00000 0.00000 0.00550 0.00561 1.04959 D30 -0.94545 0.00008 0.00000 0.00396 0.00401 -0.94145 D31 -2.15250 -0.00018 0.00000 -0.00538 -0.00537 -2.15788 D32 0.00267 -0.00006 0.00000 -0.00063 -0.00065 0.00202 D33 0.46391 -0.00019 0.00000 -0.00407 -0.00430 0.45961 D34 1.77350 -0.00017 0.00000 0.01585 0.01570 1.78920 D35 -1.78405 0.00021 0.00000 -0.01298 -0.01307 -1.79713 D36 -0.46011 0.00002 0.00000 0.00394 0.00416 -0.45595 D37 0.00113 -0.00012 0.00000 0.00050 0.00051 0.00164 D38 1.31073 -0.00009 0.00000 0.02042 0.02050 1.33123 D39 -2.24683 0.00028 0.00000 -0.00841 -0.00827 -2.25510 D40 1.78677 -0.00023 0.00000 0.01387 0.01395 1.80071 D41 2.24800 -0.00036 0.00000 0.01043 0.01029 2.25830 D42 -2.72559 -0.00034 0.00000 0.03035 0.03029 -2.69530 D43 0.00004 0.00004 0.00000 0.00152 0.00152 0.00156 D44 -1.76659 0.00027 0.00000 -0.02018 -0.02003 -1.78662 D45 -1.30535 0.00014 0.00000 -0.02362 -0.02368 -1.32903 D46 0.00425 0.00016 0.00000 -0.00370 -0.00369 0.00056 D47 2.72988 0.00054 0.00000 -0.03253 -0.03246 2.69742 Item Value Threshold Converged? Maximum Force 0.005675 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.042477 0.001800 NO RMS Displacement 0.009649 0.001200 NO Predicted change in Energy=-3.448439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381957 1.407487 0.503938 2 6 0 1.258080 0.704208 -0.297953 3 6 0 1.258973 -0.704696 -0.297083 4 6 0 0.383018 -1.408072 0.504757 5 1 0 1.836312 -1.223413 -1.061991 6 1 0 1.833815 1.222685 -1.064211 7 1 0 0.086850 1.043554 1.483282 8 1 0 0.268316 -2.478610 0.395054 9 1 0 0.266152 2.477809 0.392724 10 1 0 0.085237 -1.042834 1.482929 11 6 0 -1.447616 0.691625 -0.236600 12 1 0 -1.302879 1.243237 -1.157905 13 1 0 -1.974967 1.244583 0.530828 14 6 0 -1.446402 -0.691030 -0.238033 15 1 0 -1.973265 -1.246499 0.528029 16 1 0 -1.299267 -1.240495 -1.160208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380298 0.000000 3 C 2.423243 1.408905 0.000000 4 C 2.815559 2.423181 1.380210 0.000000 5 H 3.389530 2.152633 1.089712 2.144962 0.000000 6 H 2.145026 1.089697 2.152609 3.389300 2.446100 7 H 1.085656 2.158642 2.756801 2.656257 3.831211 8 H 3.889282 3.404441 2.146444 1.082239 2.481352 9 H 1.082298 2.146303 3.404389 3.889252 4.275587 10 H 2.655284 2.756675 2.158804 1.085769 3.094429 11 C 2.099570 2.706421 3.046144 2.882631 3.890094 12 H 2.372209 2.754738 3.331448 3.554734 3.993505 13 H 2.362701 3.381047 3.865682 3.549276 4.811853 14 C 2.880485 3.043765 2.706054 2.100635 3.426157 15 H 3.548421 3.863819 3.379604 2.361931 4.128145 16 H 3.550733 3.326466 2.752572 2.372820 3.137164 6 7 8 9 10 6 H 0.000000 7 H 3.094139 0.000000 8 H 4.275491 3.690909 0.000000 9 H 2.481042 1.810677 4.956420 0.000000 10 H 3.831191 2.086389 1.810647 3.690014 0.000000 11 C 3.425603 2.331616 3.659754 2.554115 2.883533 12 H 3.138161 2.991168 4.328103 2.527939 3.758589 13 H 4.129341 2.280059 4.348899 2.561744 3.222300 14 C 3.886477 2.884887 2.556658 3.656807 2.330535 15 H 4.808945 3.225046 2.561341 4.347846 2.278320 16 H 3.986561 3.758489 2.531617 4.322952 2.990333 11 12 13 14 15 11 C 0.000000 12 H 1.083526 0.000000 13 H 1.082963 1.817559 0.000000 14 C 1.382656 2.146661 2.148751 0.000000 15 H 2.148787 3.080677 2.491084 1.083043 0.000000 16 H 2.146659 2.483735 3.080874 1.083497 1.817816 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360419 1.410622 0.508598 2 6 0 1.251893 0.715310 -0.283260 3 6 0 1.265087 -0.693533 -0.282741 4 6 0 0.386075 -1.404821 0.508706 5 1 0 1.855768 -1.206913 -1.041035 6 1 0 1.831921 1.239070 -1.042657 7 1 0 0.057168 1.043775 1.484360 8 1 0 0.282012 -2.476280 0.397405 9 1 0 0.236562 2.479931 0.396323 10 1 0 0.073792 -1.042547 1.483453 11 6 0 -1.454120 0.679071 -0.253291 12 1 0 -1.303537 1.232256 -1.172714 13 1 0 -1.995145 1.227127 0.508111 14 6 0 -1.440807 -0.703521 -0.255066 15 1 0 -1.971641 -1.263844 0.504693 16 1 0 -1.278193 -1.251348 -1.175613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4090290 3.8937250 2.4688138 Standard basis: VSTO-6G (5D, 7F) 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 144.1898492227 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\lh3614\Desktop\ex1\NOV30 HLY ex1 TS opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000116 0.000381 -0.006292 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112752173965 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005436178 0.000706087 0.000517666 2 6 0.002252053 -0.003254984 -0.002166647 3 6 0.002260498 0.003251782 -0.002178896 4 6 -0.005452802 -0.000584614 0.000615596 5 1 0.000228077 -0.000029461 0.000146770 6 1 0.000243831 0.000031328 0.000160563 7 1 0.000299105 -0.000001902 0.000257205 8 1 0.000068063 -0.000075334 0.000083942 9 1 0.000091246 0.000087823 0.000122945 10 1 0.000379349 -0.000039805 0.000241557 11 6 0.003222095 0.005136007 0.001338007 12 1 -0.000217896 -0.000018297 -0.000231922 13 1 -0.000372366 -0.000006311 0.000009473 14 6 0.003052131 -0.005232573 0.001353929 15 1 -0.000368504 0.000018688 -0.000039552 16 1 -0.000248701 0.000011567 -0.000230635 ------------------------------------------------------------------- Cartesian Forces: Max 0.005452802 RMS 0.001934909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004116906 RMS 0.000784140 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07632 0.00175 0.00784 0.00906 0.01031 Eigenvalues --- 0.01282 0.01408 0.01523 0.01684 0.01899 Eigenvalues --- 0.02110 0.02383 0.02644 0.02851 0.03234 Eigenvalues --- 0.03411 0.04074 0.04284 0.04762 0.05447 Eigenvalues --- 0.05846 0.06251 0.06637 0.08056 0.09247 Eigenvalues --- 0.10752 0.10968 0.12150 0.21743 0.22618 Eigenvalues --- 0.24997 0.26076 0.26440 0.27071 0.27226 Eigenvalues --- 0.27315 0.27689 0.27905 0.39641 0.60236 Eigenvalues --- 0.61667 0.67926 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D23 D1 1 0.54259 0.50010 0.22901 0.21167 -0.19847 D2 A17 D47 D42 R5 1 -0.18337 0.18082 0.15579 -0.14672 0.13341 RFO step: Lambda0=3.389883401D-04 Lambda=-9.85731290D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00486137 RMS(Int)= 0.00003697 Iteration 2 RMS(Cart)= 0.00002781 RMS(Int)= 0.00002099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60839 0.00364 0.00000 -0.00178 -0.00177 2.60661 R2 2.05159 0.00020 0.00000 -0.00027 -0.00023 2.05137 R3 2.04525 0.00006 0.00000 -0.00061 -0.00061 2.04464 R4 3.96761 -0.00227 0.00000 0.03023 0.03024 3.99786 R5 2.66244 -0.00144 0.00000 0.00417 0.00417 2.66662 R6 2.05923 0.00003 0.00000 0.00007 0.00007 2.05930 R7 2.60822 0.00369 0.00000 -0.00159 -0.00159 2.60663 R8 2.05926 0.00003 0.00000 0.00005 0.00005 2.05931 R9 2.04514 0.00006 0.00000 -0.00053 -0.00053 2.04460 R10 2.05181 0.00023 0.00000 -0.00038 -0.00036 2.05144 R11 3.96962 -0.00256 0.00000 0.02858 0.02859 3.99821 R12 4.40612 -0.00059 0.00000 -0.00315 -0.00317 4.40294 R13 4.30869 -0.00012 0.00000 -0.01781 -0.01781 4.29087 R14 4.40407 -0.00040 0.00000 0.00346 0.00345 4.40752 R15 2.04757 0.00016 0.00000 -0.00029 -0.00029 2.04728 R16 2.04650 0.00031 0.00000 -0.00013 -0.00014 2.04637 R17 2.61284 0.00412 0.00000 -0.00239 -0.00239 2.61045 R18 2.04665 0.00014 0.00000 -0.00034 -0.00034 2.04631 R19 2.04751 0.00016 0.00000 -0.00024 -0.00024 2.04728 A1 2.12446 -0.00022 0.00000 0.00149 0.00142 2.12587 A2 2.10842 0.00007 0.00000 0.00274 0.00273 2.11114 A3 1.74617 -0.00028 0.00000 -0.00150 -0.00151 1.74466 A4 1.97699 -0.00004 0.00000 0.00144 0.00141 1.97841 A5 1.78002 0.00005 0.00000 0.00298 0.00298 1.78300 A6 2.10546 0.00002 0.00000 0.00202 0.00202 2.10749 A7 2.09607 0.00002 0.00000 0.00068 0.00068 2.09675 A8 2.06678 -0.00004 0.00000 -0.00182 -0.00183 2.06496 A9 2.10548 0.00006 0.00000 0.00203 0.00202 2.10751 A10 2.06680 -0.00006 0.00000 -0.00190 -0.00190 2.06490 A11 2.09608 0.00001 0.00000 0.00068 0.00068 2.09675 A12 2.10887 0.00002 0.00000 0.00239 0.00238 2.11125 A13 2.12470 -0.00032 0.00000 0.00077 0.00073 2.12544 A14 1.74501 -0.00024 0.00000 -0.00115 -0.00116 1.74385 A15 1.97687 0.00002 0.00000 0.00176 0.00173 1.97859 A16 1.78187 0.00003 0.00000 0.00015 0.00015 1.78202 A17 1.40952 -0.00071 0.00000 0.01462 0.01464 1.42416 A18 1.58072 0.00002 0.00000 -0.00930 -0.00927 1.57145 A19 1.57109 0.00024 0.00000 -0.00780 -0.00781 1.56329 A20 1.91831 0.00000 0.00000 0.00023 0.00023 1.91854 A21 2.05155 0.00017 0.00000 -0.00900 -0.00902 2.04253 A22 1.72250 -0.00014 0.00000 0.00004 0.00008 1.72258 A23 1.99067 0.00009 0.00000 0.00262 0.00254 1.99321 A24 2.10376 0.00003 0.00000 0.00233 0.00228 2.10604 A25 2.10803 -0.00022 0.00000 0.00211 0.00209 2.11011 A26 1.91957 0.00000 0.00000 -0.00187 -0.00187 1.91770 A27 1.56927 0.00015 0.00000 -0.00557 -0.00557 1.56371 A28 1.58038 0.00004 0.00000 -0.00791 -0.00789 1.57249 A29 1.72214 -0.00017 0.00000 -0.00150 -0.00148 1.72066 A30 1.28697 0.00015 0.00000 -0.00470 -0.00469 1.28228 A31 2.05183 0.00019 0.00000 -0.00835 -0.00836 2.04347 A32 2.10798 -0.00013 0.00000 0.00236 0.00233 2.11030 A33 2.10380 0.00002 0.00000 0.00223 0.00218 2.10598 A34 1.99104 0.00004 0.00000 0.00186 0.00181 1.99284 D1 0.60128 0.00051 0.00000 -0.01906 -0.01906 0.58221 D2 -2.72764 0.00054 0.00000 -0.01374 -0.01374 -2.74137 D3 -2.96940 -0.00003 0.00000 -0.00290 -0.00291 -2.97230 D4 -0.01513 0.00001 0.00000 0.00242 0.00242 -0.01271 D5 -1.03972 -0.00013 0.00000 0.00086 0.00084 -1.03888 D6 1.91455 -0.00009 0.00000 0.00618 0.00617 1.92071 D7 -2.15157 -0.00025 0.00000 0.01119 0.01117 -2.14041 D8 1.38956 0.00022 0.00000 -0.00416 -0.00417 1.38540 D9 -1.23859 0.00005 0.00000 0.00022 0.00025 -1.23834 D10 3.05389 -0.00005 0.00000 -0.00227 -0.00227 3.05163 D11 0.90742 0.00009 0.00000 -0.00126 -0.00124 0.90618 D12 0.93785 0.00004 0.00000 0.00371 0.00372 0.94156 D13 -1.05285 -0.00006 0.00000 0.00122 0.00120 -1.05166 D14 3.08386 0.00008 0.00000 0.00223 0.00223 3.08608 D15 0.00098 -0.00001 0.00000 -0.00193 -0.00193 -0.00095 D16 2.95859 0.00003 0.00000 0.00313 0.00313 2.96171 D17 -2.95637 -0.00006 0.00000 -0.00742 -0.00742 -2.96379 D18 0.00124 -0.00001 0.00000 -0.00236 -0.00236 -0.00113 D19 2.96932 0.00011 0.00000 0.00318 0.00318 2.97250 D20 -0.59979 -0.00068 0.00000 0.01740 0.01740 -0.58239 D21 1.03799 0.00023 0.00000 0.00282 0.00283 1.04082 D22 0.01479 0.00007 0.00000 -0.00169 -0.00170 0.01309 D23 2.72887 -0.00072 0.00000 0.01252 0.01251 2.74138 D24 -1.91654 0.00019 0.00000 -0.00206 -0.00205 -1.91859 D25 -0.91051 -0.00012 0.00000 0.00111 0.00110 -0.90941 D26 -3.05644 -0.00004 0.00000 0.00139 0.00139 -3.05505 D27 1.23570 -0.00008 0.00000 -0.00040 -0.00041 1.23529 D28 -3.08766 -0.00006 0.00000 -0.00110 -0.00109 -3.08876 D29 1.04959 0.00003 0.00000 -0.00082 -0.00080 1.04879 D30 -0.94145 -0.00002 0.00000 -0.00261 -0.00260 -0.94405 D31 -2.15788 0.00000 0.00000 0.00254 0.00250 -2.15538 D32 0.00202 0.00002 0.00000 -0.00027 -0.00028 0.00174 D33 0.45961 0.00007 0.00000 -0.00113 -0.00116 0.45845 D34 1.78920 0.00014 0.00000 -0.00744 -0.00747 1.78174 D35 -1.79713 -0.00004 0.00000 0.00992 0.00991 -1.78722 D36 -0.45595 -0.00006 0.00000 -0.00023 -0.00020 -0.45615 D37 0.00164 0.00000 0.00000 -0.00109 -0.00108 0.00056 D38 1.33123 0.00007 0.00000 -0.00740 -0.00738 1.32385 D39 -2.25510 -0.00011 0.00000 0.00996 0.00999 -2.24511 D40 1.80071 0.00006 0.00000 -0.01072 -0.01072 1.79000 D41 2.25830 0.00012 0.00000 -0.01158 -0.01160 2.24670 D42 -2.69530 0.00018 0.00000 -0.01789 -0.01790 -2.71320 D43 0.00156 0.00000 0.00000 -0.00053 -0.00053 0.00103 D44 -1.78662 -0.00017 0.00000 0.00840 0.00841 -1.77821 D45 -1.32903 -0.00012 0.00000 0.00754 0.00753 -1.32150 D46 0.00056 -0.00005 0.00000 0.00123 0.00122 0.00178 D47 2.69742 -0.00023 0.00000 0.01859 0.01860 2.71601 Item Value Threshold Converged? Maximum Force 0.004117 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.019036 0.001800 NO RMS Displacement 0.004861 0.001200 NO Predicted change in Energy= 1.208992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387956 1.411165 0.504377 2 6 0 1.260337 0.705761 -0.298112 3 6 0 1.260236 -0.705351 -0.297963 4 6 0 0.388523 -1.410490 0.505498 5 1 0 1.838680 -1.222274 -1.063289 6 1 0 1.839697 1.222493 -1.062871 7 1 0 0.079581 1.041567 1.477357 8 1 0 0.274682 -2.481070 0.398136 9 1 0 0.274294 2.481731 0.396489 10 1 0 0.081502 -1.040341 1.478742 11 6 0 -1.457032 0.690110 -0.238425 12 1 0 -1.304237 1.243528 -1.157164 13 1 0 -1.975426 1.245368 0.533331 14 6 0 -1.456476 -0.691279 -0.239594 15 1 0 -1.975725 -1.248420 0.530188 16 1 0 -1.302281 -1.242958 -1.159142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379359 0.000000 3 C 2.425749 1.411112 0.000000 4 C 2.821655 2.425771 1.379368 0.000000 5 H 3.390749 2.153438 1.089739 2.144639 0.000000 6 H 2.144625 1.089737 2.153471 3.390912 2.444767 7 H 1.085536 2.158527 2.756344 2.655662 3.830704 8 H 3.895332 3.407663 2.146870 1.081956 2.483228 9 H 1.081975 2.146816 3.407614 3.895422 4.277605 10 H 2.655783 2.756036 2.158313 1.085576 3.095593 11 C 2.115574 2.718069 3.055225 2.893443 3.898632 12 H 2.377464 2.757572 3.333598 3.560012 3.995862 13 H 2.369367 3.384174 3.868573 3.555644 4.815169 14 C 2.894078 3.055522 2.717375 2.115761 3.437802 15 H 3.558236 3.870013 3.384110 2.369925 4.133950 16 H 3.559293 3.332550 2.756292 2.378637 3.142491 6 7 8 9 10 6 H 0.000000 7 H 3.095723 0.000000 8 H 4.277872 3.689411 0.000000 9 H 2.483123 1.811149 4.962801 0.000000 10 H 3.830335 2.081910 1.811277 3.689639 0.000000 11 C 3.439704 2.329938 3.668845 2.571091 2.882743 12 H 3.145418 2.982691 4.334117 2.537467 3.752909 13 H 4.135644 2.270633 4.355181 2.570711 3.217020 14 C 3.899367 2.882733 2.570401 3.669898 2.332358 15 H 4.816710 3.219543 2.569279 4.358266 2.274914 16 H 3.994965 3.752296 2.538671 4.333461 2.985689 11 12 13 14 15 11 C 0.000000 12 H 1.083374 0.000000 13 H 1.082890 1.818866 0.000000 14 C 1.381389 2.146762 2.148795 0.000000 15 H 2.148885 3.083481 2.493790 1.082862 0.000000 16 H 2.146723 2.486487 3.083724 1.083372 1.818625 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382647 1.410408 0.508680 2 6 0 1.261897 0.703268 -0.284735 3 6 0 1.258975 -0.707840 -0.284627 4 6 0 0.377565 -1.411242 0.509726 5 1 0 1.844294 -1.225913 -1.043925 6 1 0 1.850192 1.218847 -1.043426 7 1 0 0.063457 1.041420 1.478397 8 1 0 0.262705 -2.481592 0.401158 9 1 0 0.272250 2.481199 0.399648 10 1 0 0.061203 -1.040489 1.479743 11 6 0 -1.455971 0.693047 -0.253245 12 1 0 -1.292546 1.246165 -1.170334 13 1 0 -1.981234 1.249333 0.513107 14 6 0 -1.458163 -0.688340 -0.254448 15 1 0 -1.986483 -1.244449 0.509890 16 1 0 -1.295538 -1.240319 -1.172363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987308 3.8648160 2.4542594 Standard basis: VSTO-6G (5D, 7F) 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 144.0391230131 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\lh3614\Desktop\ex1\NOV30 HLY ex1 TS opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000147 -0.000778 0.005322 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860354517 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283322 0.000114999 0.000229478 2 6 0.000007058 0.000336785 -0.000059946 3 6 0.000030349 -0.000341140 -0.000056463 4 6 0.000243845 -0.000112836 0.000185814 5 1 0.000007777 -0.000011307 0.000001257 6 1 -0.000011942 0.000009475 -0.000014284 7 1 0.000072147 -0.000003323 0.000044309 8 1 -0.000041692 0.000024437 -0.000015007 9 1 -0.000052174 -0.000032226 -0.000026123 10 1 -0.000008497 -0.000003834 -0.000011146 11 6 -0.000411815 -0.000084309 -0.000191818 12 1 0.000065891 -0.000005693 0.000042390 13 1 0.000026576 -0.000003111 -0.000031707 14 6 -0.000370650 0.000102391 -0.000153869 15 1 0.000088933 0.000003988 0.000018315 16 1 0.000070872 0.000005704 0.000038801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411815 RMS 0.000137931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343385 RMS 0.000052919 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08243 0.00175 0.00815 0.00928 0.01036 Eigenvalues --- 0.01302 0.01446 0.01538 0.01705 0.01879 Eigenvalues --- 0.02112 0.02425 0.02646 0.02892 0.03334 Eigenvalues --- 0.03449 0.04107 0.04282 0.04731 0.05453 Eigenvalues --- 0.05849 0.06231 0.06633 0.08057 0.09204 Eigenvalues --- 0.10752 0.10968 0.12151 0.21758 0.22628 Eigenvalues --- 0.25000 0.26076 0.26441 0.27072 0.27225 Eigenvalues --- 0.27311 0.27689 0.27904 0.39575 0.60239 Eigenvalues --- 0.61662 0.67803 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D23 D1 1 0.54331 0.50312 0.22474 0.20981 -0.19545 A17 D2 D47 D42 R5 1 0.18348 -0.18190 0.15572 -0.14578 0.14254 RFO step: Lambda0=1.571510845D-06 Lambda=-1.89332571D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112273 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60661 0.00005 0.00000 0.00076 0.00076 2.60737 R2 2.05137 -0.00001 0.00000 0.00004 0.00004 2.05141 R3 2.04464 -0.00002 0.00000 -0.00012 -0.00012 2.04452 R4 3.99786 0.00021 0.00000 -0.00167 -0.00167 3.99618 R5 2.66662 0.00034 0.00000 0.00011 0.00011 2.66672 R6 2.05930 0.00001 0.00000 -0.00014 -0.00014 2.05916 R7 2.60663 0.00004 0.00000 0.00075 0.00075 2.60738 R8 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R9 2.04460 -0.00002 0.00000 -0.00008 -0.00008 2.04452 R10 2.05144 -0.00002 0.00000 -0.00001 -0.00001 2.05143 R11 3.99821 0.00022 0.00000 -0.00202 -0.00202 3.99619 R12 4.40294 0.00010 0.00000 0.00439 0.00439 4.40733 R13 4.29087 0.00005 0.00000 0.00639 0.00639 4.29726 R14 4.40752 0.00005 0.00000 0.00033 0.00033 4.40785 R15 2.04728 -0.00003 0.00000 -0.00009 -0.00009 2.04719 R16 2.04637 -0.00006 0.00000 -0.00017 -0.00017 2.04620 R17 2.61045 -0.00001 0.00000 0.00072 0.00072 2.61117 R18 2.04631 -0.00003 0.00000 -0.00012 -0.00012 2.04619 R19 2.04728 -0.00003 0.00000 -0.00007 -0.00007 2.04720 A1 2.12587 0.00002 0.00000 -0.00061 -0.00061 2.12526 A2 2.11114 -0.00001 0.00000 0.00009 0.00009 2.11124 A3 1.74466 0.00002 0.00000 -0.00051 -0.00051 1.74415 A4 1.97841 0.00001 0.00000 0.00026 0.00026 1.97867 A5 1.78300 -0.00003 0.00000 -0.00185 -0.00185 1.78115 A6 2.10749 -0.00003 0.00000 -0.00067 -0.00067 2.10681 A7 2.09675 0.00001 0.00000 0.00016 0.00016 2.09691 A8 2.06496 0.00002 0.00000 0.00047 0.00047 2.06542 A9 2.10751 -0.00005 0.00000 -0.00074 -0.00074 2.10677 A10 2.06490 0.00003 0.00000 0.00053 0.00053 2.06543 A11 2.09675 0.00001 0.00000 0.00018 0.00018 2.09693 A12 2.11125 0.00000 0.00000 -0.00002 -0.00002 2.11123 A13 2.12544 0.00002 0.00000 -0.00026 -0.00026 2.12517 A14 1.74385 0.00003 0.00000 0.00025 0.00025 1.74409 A15 1.97859 0.00001 0.00000 0.00003 0.00003 1.97862 A16 1.78202 -0.00002 0.00000 -0.00072 -0.00072 1.78130 A17 1.42416 0.00004 0.00000 -0.00362 -0.00362 1.42054 A18 1.57145 -0.00002 0.00000 0.00061 0.00061 1.57205 A19 1.56329 -0.00003 0.00000 0.00013 0.00013 1.56341 A20 1.91854 0.00000 0.00000 -0.00060 -0.00060 1.91794 A21 2.04253 -0.00003 0.00000 0.00047 0.00047 2.04300 A22 1.72258 0.00000 0.00000 -0.00133 -0.00133 1.72125 A23 1.99321 0.00000 0.00000 0.00021 0.00021 1.99342 A24 2.10604 0.00002 0.00000 -0.00025 -0.00025 2.10580 A25 2.11011 0.00000 0.00000 0.00003 0.00003 2.11014 A26 1.91770 0.00002 0.00000 0.00014 0.00014 1.91783 A27 1.56371 -0.00004 0.00000 0.00003 0.00003 1.56373 A28 1.57249 -0.00003 0.00000 -0.00044 -0.00044 1.57205 A29 1.72066 0.00002 0.00000 0.00020 0.00020 1.72086 A30 1.28228 -0.00003 0.00000 -0.00007 -0.00007 1.28221 A31 2.04347 -0.00004 0.00000 -0.00042 -0.00042 2.04305 A32 2.11030 0.00000 0.00000 -0.00013 -0.00013 2.11018 A33 2.10598 0.00001 0.00000 -0.00022 -0.00022 2.10576 A34 1.99284 0.00000 0.00000 0.00049 0.00049 1.99334 D1 0.58221 -0.00003 0.00000 0.00154 0.00154 0.58375 D2 -2.74137 -0.00004 0.00000 0.00129 0.00129 -2.74009 D3 -2.97230 0.00003 0.00000 0.00084 0.00084 -2.97147 D4 -0.01271 0.00003 0.00000 0.00058 0.00058 -0.01212 D5 -1.03888 0.00000 0.00000 -0.00177 -0.00178 -1.04066 D6 1.92071 0.00000 0.00000 -0.00203 -0.00203 1.91869 D7 -2.14041 0.00002 0.00000 -0.00161 -0.00161 -2.14202 D8 1.38540 -0.00004 0.00000 -0.00094 -0.00094 1.38445 D9 -1.23834 0.00001 0.00000 0.00242 0.00242 -1.23592 D10 3.05163 0.00002 0.00000 0.00222 0.00222 3.05385 D11 0.90618 0.00003 0.00000 0.00227 0.00227 0.90845 D12 0.94156 0.00000 0.00000 0.00165 0.00165 0.94322 D13 -1.05166 0.00001 0.00000 0.00145 0.00145 -1.05021 D14 3.08608 0.00002 0.00000 0.00150 0.00150 3.08759 D15 -0.00095 0.00001 0.00000 0.00110 0.00110 0.00015 D16 2.96171 0.00000 0.00000 0.00094 0.00094 2.96265 D17 -2.96379 0.00001 0.00000 0.00138 0.00138 -2.96241 D18 -0.00113 0.00001 0.00000 0.00122 0.00122 0.00009 D19 2.97250 -0.00004 0.00000 -0.00091 -0.00091 2.97159 D20 -0.58239 0.00005 0.00000 -0.00165 -0.00165 -0.58404 D21 1.04082 -0.00002 0.00000 -0.00019 -0.00019 1.04063 D22 0.01309 -0.00003 0.00000 -0.00078 -0.00078 0.01231 D23 2.74138 0.00005 0.00000 -0.00152 -0.00152 2.73986 D24 -1.91859 -0.00002 0.00000 -0.00006 -0.00006 -1.91865 D25 -0.90941 -0.00002 0.00000 0.00022 0.00022 -0.90919 D26 -3.05505 -0.00001 0.00000 0.00031 0.00031 -3.05473 D27 1.23529 -0.00001 0.00000 -0.00018 -0.00018 1.23511 D28 -3.08876 -0.00002 0.00000 0.00041 0.00041 -3.08835 D29 1.04879 -0.00001 0.00000 0.00050 0.00050 1.04929 D30 -0.94405 -0.00001 0.00000 0.00001 0.00001 -0.94405 D31 -2.15538 0.00001 0.00000 0.00206 0.00206 -2.15332 D32 0.00174 0.00000 0.00000 -0.00131 -0.00131 0.00043 D33 0.45845 -0.00002 0.00000 -0.00128 -0.00128 0.45717 D34 1.78174 -0.00004 0.00000 -0.00124 -0.00124 1.78049 D35 -1.78722 0.00001 0.00000 -0.00074 -0.00074 -1.78796 D36 -0.45615 0.00001 0.00000 -0.00038 -0.00037 -0.45652 D37 0.00056 0.00000 0.00000 -0.00034 -0.00034 0.00022 D38 1.32385 -0.00002 0.00000 -0.00031 -0.00031 1.32354 D39 -2.24511 0.00003 0.00000 0.00020 0.00020 -2.24491 D40 1.79000 -0.00001 0.00000 -0.00108 -0.00108 1.78892 D41 2.24670 -0.00003 0.00000 -0.00105 -0.00104 2.24566 D42 -2.71320 -0.00005 0.00000 -0.00101 -0.00101 -2.71421 D43 0.00103 0.00000 0.00000 -0.00050 -0.00050 0.00053 D44 -1.77821 0.00003 0.00000 -0.00107 -0.00107 -1.77927 D45 -1.32150 0.00002 0.00000 -0.00103 -0.00103 -1.32254 D46 0.00178 0.00000 0.00000 -0.00100 -0.00100 0.00078 D47 2.71601 0.00004 0.00000 -0.00049 -0.00049 2.71552 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004086 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-1.609050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387399 1.410351 0.505281 2 6 0 1.259908 0.705826 -0.298532 3 6 0 1.260274 -0.705343 -0.298382 4 6 0 0.387981 -1.410097 0.505474 5 1 0 1.838727 -1.222549 -1.063399 6 1 0 1.838026 1.223161 -1.063718 7 1 0 0.081656 1.040183 1.478900 8 1 0 0.273337 -2.480542 0.398049 9 1 0 0.272131 2.480697 0.397541 10 1 0 0.082166 -1.039884 1.479067 11 6 0 -1.456423 0.690533 -0.239093 12 1 0 -1.302685 1.243110 -1.158123 13 1 0 -1.975425 1.246303 0.531760 14 6 0 -1.456016 -0.691239 -0.239405 15 1 0 -1.975282 -1.247696 0.530770 16 1 0 -1.301462 -1.243276 -1.158632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379761 0.000000 3 C 2.425684 1.411169 0.000000 4 C 2.820447 2.425657 1.379767 0.000000 5 H 3.391057 2.153761 1.089661 2.145040 0.000000 6 H 2.145021 1.089663 2.153756 3.391023 2.445711 7 H 1.085559 2.158549 2.755854 2.654291 3.830214 8 H 3.894040 3.407563 2.147182 1.081913 2.483711 9 H 1.081913 2.147181 3.407578 3.894014 4.278154 10 H 2.654256 2.755801 2.158513 1.085571 3.095642 11 C 2.114689 2.717024 3.054903 2.892897 3.898381 12 H 2.377239 2.755804 3.332325 3.558850 3.994611 13 H 2.368659 3.383618 3.868825 3.555677 4.815341 14 C 2.892994 3.054755 2.716967 2.114693 3.437526 15 H 3.556420 3.869166 3.383853 2.368971 4.133844 16 H 3.558454 3.331575 2.755339 2.377246 3.141701 6 7 8 9 10 6 H 0.000000 7 H 3.095678 0.000000 8 H 4.278134 3.687883 0.000000 9 H 2.483686 1.811271 4.961239 0.000000 10 H 3.830166 2.080067 1.811253 3.687855 0.000000 11 C 3.437600 2.332261 3.667934 2.568635 2.883344 12 H 3.142193 2.985209 4.332563 2.536091 3.752952 13 H 4.133822 2.274014 4.354788 2.567732 3.218341 14 C 3.898093 2.883544 2.568777 3.667883 2.332531 15 H 4.815479 3.219368 2.567841 4.355403 2.274982 16 H 3.993583 3.752836 2.536548 4.331957 2.985507 11 12 13 14 15 11 C 0.000000 12 H 1.083325 0.000000 13 H 1.082800 1.818871 0.000000 14 C 1.381772 2.146919 2.149081 0.000000 15 H 2.149102 3.083645 2.494000 1.082798 0.000000 16 H 2.146902 2.486387 3.083773 1.083333 1.818828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379378 1.410325 0.509622 2 6 0 1.260165 0.705757 -0.285073 3 6 0 1.260440 -0.705412 -0.284941 4 6 0 0.379779 -1.410122 0.509776 5 1 0 1.846794 -1.222643 -1.043902 6 1 0 1.846252 1.223067 -1.044189 7 1 0 0.063490 1.040162 1.479999 8 1 0 0.266192 -2.480558 0.401147 9 1 0 0.265307 2.480680 0.400705 10 1 0 0.063866 -1.039905 1.480138 11 6 0 -1.456639 0.690637 -0.253922 12 1 0 -1.293304 1.243218 -1.171293 13 1 0 -1.983603 1.246428 0.511494 14 6 0 -1.456316 -0.691135 -0.254252 15 1 0 -1.983609 -1.247572 0.510466 16 1 0 -1.292234 -1.243169 -1.171829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992948 3.8662038 2.4556593 Standard basis: VSTO-6G (5D, 7F) 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 144.0481056319 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\lh3614\Desktop\ex1\NOV30 HLY ex1 TS opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000040 -0.000957 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860254567 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030579 -0.000010288 -0.000018327 2 6 -0.000018967 -0.000012892 0.000017353 3 6 -0.000028999 0.000017900 0.000011713 4 6 0.000041888 0.000007364 0.000001123 5 1 0.000001238 -0.000002417 0.000003778 6 1 0.000003653 0.000002129 0.000005009 7 1 0.000028750 0.000007632 0.000015749 8 1 0.000007303 -0.000001532 -0.000003052 9 1 0.000016715 0.000003773 0.000003397 10 1 0.000012016 -0.000007110 0.000005078 11 6 -0.000012595 -0.000060451 -0.000000228 12 1 -0.000005022 -0.000002419 0.000002176 13 1 -0.000039014 -0.000004011 -0.000023011 14 6 -0.000010016 0.000055220 -0.000011597 15 1 -0.000007938 0.000003433 -0.000007232 16 1 -0.000019591 0.000003668 -0.000001930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060451 RMS 0.000018725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050288 RMS 0.000009712 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08105 0.00128 0.00820 0.00890 0.01040 Eigenvalues --- 0.01317 0.01410 0.01565 0.01681 0.01881 Eigenvalues --- 0.02113 0.02433 0.02646 0.02889 0.03341 Eigenvalues --- 0.03462 0.04130 0.04286 0.04702 0.05451 Eigenvalues --- 0.05851 0.06223 0.06603 0.08048 0.09146 Eigenvalues --- 0.10747 0.10967 0.12150 0.21755 0.22626 Eigenvalues --- 0.25000 0.26076 0.26443 0.27072 0.27225 Eigenvalues --- 0.27313 0.27689 0.27905 0.39701 0.60239 Eigenvalues --- 0.61663 0.68005 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D23 D1 1 0.54263 0.50421 0.22157 0.20605 -0.19452 D2 A17 D47 D42 R5 1 -0.18011 0.17822 0.15848 -0.15115 0.14312 RFO step: Lambda0=1.385362179D-08 Lambda=-1.27078758D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043419 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 -0.00003 0.00000 0.00002 0.00002 2.60739 R2 2.05141 0.00000 0.00000 -0.00002 -0.00002 2.05139 R3 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R4 3.99618 0.00003 0.00000 0.00020 0.00020 3.99638 R5 2.66672 -0.00003 0.00000 -0.00014 -0.00014 2.66658 R6 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R7 2.60738 -0.00003 0.00000 0.00004 0.00004 2.60742 R8 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R9 2.04452 0.00000 0.00000 0.00002 0.00002 2.04453 R10 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R11 3.99619 0.00003 0.00000 -0.00001 -0.00001 3.99618 R12 4.40733 0.00001 0.00000 0.00044 0.00044 4.40777 R13 4.29726 0.00002 0.00000 0.00172 0.00172 4.29899 R14 4.40785 0.00002 0.00000 0.00033 0.00033 4.40818 R15 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R16 2.04620 0.00000 0.00000 -0.00002 -0.00002 2.04618 R17 2.61117 -0.00005 0.00000 0.00000 0.00000 2.61117 R18 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 2.12526 0.00000 0.00000 -0.00001 -0.00001 2.12525 A2 2.11124 0.00000 0.00000 -0.00006 -0.00006 2.11117 A3 1.74415 0.00000 0.00000 -0.00016 -0.00016 1.74400 A4 1.97867 0.00000 0.00000 -0.00006 -0.00006 1.97860 A5 1.78115 0.00001 0.00000 0.00037 0.00037 1.78151 A6 2.10681 0.00000 0.00000 0.00001 0.00001 2.10683 A7 2.09691 0.00000 0.00000 -0.00005 -0.00005 2.09686 A8 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 A9 2.10677 0.00001 0.00000 0.00009 0.00009 2.10686 A10 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A11 2.09693 -0.00001 0.00000 -0.00009 -0.00009 2.09684 A12 2.11123 0.00000 0.00000 -0.00010 -0.00010 2.11113 A13 2.12517 0.00000 0.00000 0.00002 0.00002 2.12520 A14 1.74409 0.00000 0.00000 0.00001 0.00001 1.74410 A15 1.97862 0.00000 0.00000 0.00001 0.00001 1.97863 A16 1.78130 0.00000 0.00000 0.00000 0.00000 1.78130 A17 1.42054 0.00001 0.00000 -0.00039 -0.00039 1.42016 A18 1.57205 0.00000 0.00000 0.00002 0.00003 1.57208 A19 1.56341 0.00001 0.00000 0.00033 0.00033 1.56375 A20 1.91794 0.00000 0.00000 -0.00004 -0.00004 1.91790 A21 2.04300 0.00000 0.00000 0.00006 0.00006 2.04306 A22 1.72125 0.00000 0.00000 -0.00028 -0.00028 1.72097 A23 1.99342 0.00000 0.00000 -0.00010 -0.00010 1.99332 A24 2.10580 0.00000 0.00000 -0.00008 -0.00008 2.10572 A25 2.11014 0.00000 0.00000 0.00004 0.00004 2.11018 A26 1.91783 0.00000 0.00000 0.00006 0.00006 1.91789 A27 1.56373 0.00000 0.00000 0.00036 0.00036 1.56410 A28 1.57205 0.00001 0.00000 -0.00013 -0.00013 1.57193 A29 1.72086 0.00000 0.00000 0.00039 0.00039 1.72125 A30 1.28221 0.00000 0.00000 0.00010 0.00010 1.28230 A31 2.04305 0.00000 0.00000 -0.00025 -0.00025 2.04280 A32 2.11018 0.00000 0.00000 -0.00006 -0.00006 2.11012 A33 2.10576 -0.00001 0.00000 -0.00003 -0.00003 2.10573 A34 1.99334 0.00000 0.00000 -0.00003 -0.00003 1.99331 D1 0.58375 0.00000 0.00000 0.00018 0.00018 0.58393 D2 -2.74009 0.00000 0.00000 0.00023 0.00023 -2.73986 D3 -2.97147 -0.00001 0.00000 -0.00022 -0.00022 -2.97168 D4 -0.01212 0.00000 0.00000 -0.00017 -0.00017 -0.01229 D5 -1.04066 0.00000 0.00000 0.00010 0.00010 -1.04056 D6 1.91869 0.00001 0.00000 0.00015 0.00015 1.91884 D7 -2.14202 0.00000 0.00000 -0.00003 -0.00002 -2.14205 D8 1.38445 0.00001 0.00000 0.00034 0.00034 1.38480 D9 -1.23592 0.00000 0.00000 0.00075 0.00075 -1.23517 D10 3.05385 0.00000 0.00000 0.00085 0.00085 3.05469 D11 0.90845 -0.00001 0.00000 0.00067 0.00067 0.90913 D12 0.94322 0.00000 0.00000 0.00076 0.00076 0.94397 D13 -1.05021 0.00000 0.00000 0.00086 0.00086 -1.04935 D14 3.08759 -0.00001 0.00000 0.00068 0.00068 3.08826 D15 0.00015 0.00000 0.00000 -0.00036 -0.00036 -0.00021 D16 2.96265 0.00000 0.00000 -0.00029 -0.00029 2.96237 D17 -2.96241 -0.00001 0.00000 -0.00041 -0.00041 -2.96282 D18 0.00009 0.00000 0.00000 -0.00033 -0.00033 -0.00024 D19 2.97159 0.00001 0.00000 0.00010 0.00010 2.97169 D20 -0.58404 0.00000 0.00000 -0.00010 -0.00010 -0.58414 D21 1.04063 0.00000 0.00000 0.00014 0.00014 1.04077 D22 0.01231 0.00000 0.00000 0.00001 0.00001 0.01232 D23 2.73986 0.00000 0.00000 -0.00019 -0.00019 2.73968 D24 -1.91865 0.00000 0.00000 0.00005 0.00005 -1.91860 D25 -0.90919 0.00001 0.00000 0.00072 0.00072 -0.90847 D26 -3.05473 0.00000 0.00000 0.00062 0.00062 -3.05412 D27 1.23511 0.00000 0.00000 0.00065 0.00065 1.23576 D28 -3.08835 0.00001 0.00000 0.00083 0.00083 -3.08752 D29 1.04929 0.00000 0.00000 0.00072 0.00072 1.05002 D30 -0.94405 0.00000 0.00000 0.00075 0.00075 -0.94329 D31 -2.15332 0.00000 0.00000 0.00066 0.00066 -2.15266 D32 0.00043 0.00000 0.00000 -0.00084 -0.00084 -0.00040 D33 0.45717 0.00000 0.00000 -0.00070 -0.00070 0.45647 D34 1.78049 0.00001 0.00000 -0.00037 -0.00037 1.78013 D35 -1.78796 0.00000 0.00000 -0.00070 -0.00070 -1.78866 D36 -0.45652 0.00000 0.00000 -0.00064 -0.00064 -0.45716 D37 0.00022 0.00000 0.00000 -0.00051 -0.00051 -0.00030 D38 1.32354 0.00001 0.00000 -0.00018 -0.00018 1.32336 D39 -2.24491 0.00000 0.00000 -0.00051 -0.00051 -2.24542 D40 1.78892 0.00000 0.00000 -0.00087 -0.00087 1.78805 D41 2.24566 0.00000 0.00000 -0.00074 -0.00074 2.24492 D42 -2.71421 0.00001 0.00000 -0.00040 -0.00040 -2.71461 D43 0.00053 0.00000 0.00000 -0.00073 -0.00073 -0.00020 D44 -1.77927 -0.00001 0.00000 -0.00125 -0.00125 -1.78053 D45 -1.32254 -0.00001 0.00000 -0.00112 -0.00112 -1.32366 D46 0.00078 0.00000 0.00000 -0.00078 -0.00078 0.00000 D47 2.71552 -0.00001 0.00000 -0.00112 -0.00112 2.71440 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001836 0.001800 NO RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-5.661270D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387370 1.410363 0.505471 2 6 0 1.259912 0.705927 -0.298399 3 6 0 1.260172 -0.705169 -0.298556 4 6 0 0.388067 -1.410153 0.505335 5 1 0 1.838450 -1.222264 -1.063792 6 1 0 1.838176 1.223425 -1.063372 7 1 0 0.081622 1.040092 1.479041 8 1 0 0.273527 -2.480588 0.397617 9 1 0 0.272398 2.480775 0.398028 10 1 0 0.082562 -1.040282 1.479140 11 6 0 -1.456359 0.690478 -0.239363 12 1 0 -1.302147 1.242552 -1.158619 13 1 0 -1.975906 1.246694 0.530788 14 6 0 -1.456123 -0.691293 -0.239052 15 1 0 -1.975501 -1.247280 0.531382 16 1 0 -1.301909 -1.243738 -1.158089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379771 0.000000 3 C 2.425638 1.411096 0.000000 4 C 2.820516 2.425674 1.379786 0.000000 5 H 3.391010 2.153707 1.089669 2.145011 0.000000 6 H 2.145007 1.089669 2.153719 3.391075 2.445689 7 H 1.085551 2.158548 2.755861 2.654376 3.830235 8 H 3.894110 3.407531 2.147146 1.081921 2.483562 9 H 1.081918 2.147157 3.407517 3.894126 4.278076 10 H 2.654543 2.755911 2.158534 1.085557 3.095604 11 C 2.114792 2.716956 3.054648 2.892946 3.897953 12 H 2.377357 2.755375 3.331487 3.558428 3.993453 13 H 2.369071 3.383858 3.869080 3.556382 4.815366 14 C 2.893050 3.054929 2.716982 2.114688 3.437490 15 H 3.556248 3.869296 3.384119 2.369317 4.134179 16 H 3.558840 3.332144 2.755560 2.377118 3.141848 6 7 8 9 10 6 H 0.000000 7 H 3.095636 0.000000 8 H 4.278122 3.688020 0.000000 9 H 2.483602 1.811230 4.961363 0.000000 10 H 3.830264 2.080375 1.811254 3.688183 0.000000 11 C 3.437584 2.332494 3.667957 2.569053 2.883932 12 H 3.141826 2.985474 4.332019 2.536836 3.753202 13 H 4.133898 2.274925 4.355492 2.568161 3.219770 14 C 3.898468 2.883435 2.568776 3.668198 2.332708 15 H 4.815783 3.218988 2.568476 4.355368 2.275240 16 H 3.994496 3.752931 2.536142 4.332660 2.985486 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082792 1.818809 0.000000 14 C 1.381772 2.146875 2.149098 0.000000 15 H 2.149062 3.083630 2.493974 1.082795 0.000000 16 H 2.146882 2.486290 3.083639 1.083331 1.818805 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380711 1.409976 0.509755 2 6 0 1.260850 0.704629 -0.284984 3 6 0 1.259670 -0.706467 -0.285117 4 6 0 0.378530 -1.410539 0.509669 5 1 0 1.845350 -1.224172 -1.044287 6 1 0 1.847569 1.221516 -1.043908 7 1 0 0.064473 1.040043 1.480096 8 1 0 0.264024 -2.480859 0.400782 9 1 0 0.267957 2.480503 0.401104 10 1 0 0.063289 -1.040331 1.480238 11 6 0 -1.455903 0.691955 -0.254210 12 1 0 -1.291572 1.243847 -1.171820 13 1 0 -1.982866 1.248720 0.510487 14 6 0 -1.457081 -0.689816 -0.253874 15 1 0 -1.985014 -1.245253 0.511123 16 1 0 -1.293878 -1.242442 -1.171248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991903 3.8661367 2.4556178 Standard basis: VSTO-6G (5D, 7F) 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 144.0470736595 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\lh3614\Desktop\ex1\NOV30 HLY ex1 TS opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000012 0.000469 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860196092 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020971 -0.000009525 -0.000005730 2 6 -0.000019138 0.000027210 0.000011305 3 6 -0.000018691 -0.000033594 0.000014021 4 6 0.000024891 0.000010257 -0.000010871 5 1 0.000003252 -0.000001714 0.000003205 6 1 0.000000600 0.000001193 0.000000952 7 1 0.000014902 0.000002731 0.000011667 8 1 0.000000669 0.000000689 -0.000000336 9 1 -0.000000730 -0.000001838 -0.000004977 10 1 0.000004130 -0.000000684 0.000002561 11 6 -0.000004546 -0.000029301 -0.000005587 12 1 -0.000006111 0.000001974 0.000000388 13 1 -0.000010849 -0.000002297 -0.000005536 14 6 -0.000000866 0.000036059 -0.000007796 15 1 -0.000001359 -0.000001126 -0.000002438 16 1 -0.000007126 -0.000000035 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036059 RMS 0.000012323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029786 RMS 0.000005545 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08176 0.00195 0.00808 0.00905 0.01046 Eigenvalues --- 0.01321 0.01374 0.01586 0.01675 0.01863 Eigenvalues --- 0.02115 0.02442 0.02646 0.02897 0.03352 Eigenvalues --- 0.03472 0.04139 0.04287 0.04674 0.05449 Eigenvalues --- 0.05850 0.06203 0.06590 0.08041 0.09103 Eigenvalues --- 0.10754 0.10967 0.12149 0.21755 0.22626 Eigenvalues --- 0.24999 0.26076 0.26445 0.27072 0.27225 Eigenvalues --- 0.27314 0.27689 0.27905 0.39845 0.60239 Eigenvalues --- 0.61669 0.68004 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D23 D1 1 0.54407 0.50920 0.21885 0.20240 -0.19265 D2 A17 D42 D47 R5 1 -0.17778 0.17589 -0.15573 0.14853 0.14122 RFO step: Lambda0=3.968339143D-09 Lambda=-2.12177693D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008259 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 -0.00002 0.00000 0.00000 0.00000 2.60739 R2 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R3 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R4 3.99638 0.00001 0.00000 -0.00011 -0.00011 3.99627 R5 2.66658 0.00002 0.00000 0.00002 0.00002 2.66661 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.60742 -0.00003 0.00000 -0.00002 -0.00002 2.60740 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R9 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 3.99618 0.00001 0.00000 0.00006 0.00006 3.99624 R12 4.40777 0.00001 0.00000 0.00042 0.00042 4.40820 R13 4.29899 0.00001 0.00000 0.00064 0.00064 4.29963 R14 4.40818 0.00000 0.00000 0.00005 0.00005 4.40823 R15 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R17 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61116 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 2.12525 0.00000 0.00000 -0.00002 -0.00002 2.12523 A2 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11116 A3 1.74400 0.00000 0.00000 -0.00004 -0.00004 1.74396 A4 1.97860 0.00000 0.00000 0.00001 0.00001 1.97861 A5 1.78151 0.00000 0.00000 -0.00015 -0.00015 1.78136 A6 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A7 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A8 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 A9 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A10 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A12 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A13 2.12520 0.00000 0.00000 -0.00001 -0.00001 2.12519 A14 1.74410 0.00000 0.00000 -0.00002 -0.00002 1.74407 A15 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A16 1.78130 0.00000 0.00000 0.00006 0.00006 1.78136 A17 1.42016 0.00000 0.00000 -0.00025 -0.00025 1.41990 A18 1.57208 0.00000 0.00000 0.00007 0.00007 1.57214 A19 1.56375 0.00000 0.00000 0.00010 0.00010 1.56384 A20 1.91790 0.00000 0.00000 -0.00004 -0.00004 1.91786 A21 2.04306 0.00000 0.00000 0.00003 0.00003 2.04308 A22 1.72097 0.00000 0.00000 -0.00004 -0.00004 1.72093 A23 1.99332 0.00000 0.00000 -0.00004 -0.00004 1.99329 A24 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A25 2.11018 0.00000 0.00000 -0.00002 -0.00002 2.11016 A26 1.91789 0.00000 0.00000 0.00004 0.00004 1.91793 A27 1.56410 0.00000 0.00000 -0.00008 -0.00008 1.56402 A28 1.57193 0.00000 0.00000 0.00007 0.00007 1.57200 A29 1.72125 0.00000 0.00000 0.00004 0.00004 1.72129 A30 1.28230 0.00000 0.00000 -0.00008 -0.00008 1.28222 A31 2.04280 0.00000 0.00000 0.00006 0.00006 2.04286 A32 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A33 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A34 1.99331 0.00000 0.00000 -0.00003 -0.00003 1.99328 D1 0.58393 0.00000 0.00000 0.00014 0.00014 0.58407 D2 -2.73986 0.00000 0.00000 0.00015 0.00015 -2.73971 D3 -2.97168 0.00000 0.00000 0.00006 0.00006 -2.97162 D4 -0.01229 0.00000 0.00000 0.00008 0.00008 -0.01221 D5 -1.04056 0.00000 0.00000 -0.00016 -0.00016 -1.04072 D6 1.91884 0.00000 0.00000 -0.00015 -0.00015 1.91869 D7 -2.14205 0.00000 0.00000 -0.00010 -0.00010 -2.14214 D8 1.38480 0.00000 0.00000 -0.00002 -0.00002 1.38478 D9 -1.23517 0.00000 0.00000 0.00004 0.00004 -1.23512 D10 3.05469 0.00000 0.00000 0.00008 0.00008 3.05477 D11 0.90913 0.00000 0.00000 0.00007 0.00007 0.90919 D12 0.94397 0.00000 0.00000 -0.00004 -0.00004 0.94393 D13 -1.04935 0.00000 0.00000 0.00000 0.00000 -1.04936 D14 3.08826 0.00000 0.00000 -0.00001 -0.00001 3.08825 D15 -0.00021 0.00000 0.00000 0.00014 0.00014 -0.00007 D16 2.96237 0.00000 0.00000 0.00018 0.00018 2.96254 D17 -2.96282 0.00000 0.00000 0.00013 0.00013 -2.96269 D18 -0.00024 0.00000 0.00000 0.00016 0.00016 -0.00007 D19 2.97169 0.00000 0.00000 -0.00005 -0.00005 2.97164 D20 -0.58414 0.00000 0.00000 -0.00009 -0.00009 -0.58423 D21 1.04077 0.00000 0.00000 -0.00011 -0.00011 1.04066 D22 0.01232 0.00000 0.00000 -0.00009 -0.00009 0.01223 D23 2.73968 0.00000 0.00000 -0.00013 -0.00013 2.73955 D24 -1.91860 0.00000 0.00000 -0.00014 -0.00014 -1.91874 D25 -0.90847 0.00000 0.00000 0.00002 0.00002 -0.90845 D26 -3.05412 0.00000 0.00000 0.00004 0.00004 -3.05408 D27 1.23576 0.00000 0.00000 0.00007 0.00007 1.23583 D28 -3.08752 0.00000 0.00000 0.00001 0.00001 -3.08752 D29 1.05002 0.00000 0.00000 0.00003 0.00003 1.05005 D30 -0.94329 0.00000 0.00000 0.00006 0.00006 -0.94323 D31 -2.15266 0.00000 0.00000 0.00001 0.00001 -2.15265 D32 -0.00040 0.00000 0.00000 -0.00004 -0.00004 -0.00044 D33 0.45647 0.00000 0.00000 -0.00004 -0.00004 0.45643 D34 1.78013 0.00000 0.00000 -0.00010 -0.00010 1.78002 D35 -1.78866 0.00000 0.00000 -0.00016 -0.00016 -1.78881 D36 -0.45716 0.00000 0.00000 0.00001 0.00001 -0.45715 D37 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00029 D38 1.32336 0.00000 0.00000 -0.00005 -0.00005 1.32331 D39 -2.24542 0.00000 0.00000 -0.00011 -0.00011 -2.24553 D40 1.78805 0.00000 0.00000 0.00002 0.00002 1.78807 D41 2.24492 0.00000 0.00000 0.00002 0.00002 2.24494 D42 -2.71461 0.00000 0.00000 -0.00004 -0.00004 -2.71465 D43 -0.00020 0.00000 0.00000 -0.00010 -0.00010 -0.00030 D44 -1.78053 0.00000 0.00000 -0.00012 -0.00012 -1.78065 D45 -1.32366 0.00000 0.00000 -0.00012 -0.00012 -1.32378 D46 0.00000 0.00000 0.00000 -0.00019 -0.00019 -0.00019 D47 2.71440 0.00000 0.00000 -0.00024 -0.00024 2.71416 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-8.624723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R12 R(7,11) 2.3325 -DE/DX = 0.0 ! ! R13 R(7,13) 2.2749 -DE/DX = 0.0 ! ! R14 R(10,14) 2.3327 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.768 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.9613 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.9238 -DE/DX = 0.0 ! ! A4 A(7,1,9) 113.3656 -DE/DX = 0.0 ! ! A5 A(9,1,11) 102.0732 -DE/DX = 0.0 ! ! A6 A(1,2,3) 120.7123 -DE/DX = 0.0 ! ! A7 A(1,2,6) 120.1413 -DE/DX = 0.0 ! ! A8 A(3,2,6) 118.3422 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.7142 -DE/DX = 0.0 ! ! A10 A(2,3,5) 118.3411 -DE/DX = 0.0 ! ! A11 A(4,3,5) 120.1403 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.9587 -DE/DX = 0.0 ! ! A13 A(3,4,10) 121.7649 -DE/DX = 0.0 ! ! A14 A(3,4,14) 99.9295 -DE/DX = 0.0 ! ! A15 A(8,4,10) 113.3671 -DE/DX = 0.0 ! ! A16 A(8,4,14) 102.0612 -DE/DX = 0.0 ! ! A17 A(1,7,13) 81.3691 -DE/DX = 0.0 ! ! A18 A(1,11,12) 90.0735 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.5961 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8876 -DE/DX = 0.0 ! ! A21 A(7,11,12) 117.0585 -DE/DX = 0.0 ! ! A22 A(7,11,14) 98.6043 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.209 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6489 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9045 -DE/DX = 0.0 ! ! A26 A(4,14,11) 109.8869 -DE/DX = 0.0 ! ! A27 A(4,14,15) 89.616 -DE/DX = 0.0 ! ! A28 A(4,14,16) 90.0647 -DE/DX = 0.0 ! ! A29 A(10,14,11) 98.6203 -DE/DX = 0.0 ! ! A30 A(10,14,15) 73.4705 -DE/DX = 0.0 ! ! A31 A(10,14,16) 117.0438 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9007 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6494 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2081 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 33.4567 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -156.9824 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -170.265 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -0.7041 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -59.6195 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 109.9414 -DE/DX = 0.0 ! ! D7 D(2,1,7,13) -122.7302 -DE/DX = 0.0 ! ! D8 D(9,1,7,13) 79.3431 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -70.7698 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 175.0211 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) 52.089 -DE/DX = 0.0 ! ! D12 D(9,1,11,12) 54.0857 -DE/DX = 0.0 ! ! D13 D(9,1,11,13) -60.1234 -DE/DX = 0.0 ! ! D14 D(9,1,11,14) 176.9445 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0122 -DE/DX = 0.0 ! ! D16 D(1,2,3,5) 169.7311 -DE/DX = 0.0 ! ! D17 D(6,2,3,4) -169.757 -DE/DX = 0.0 ! ! D18 D(6,2,3,5) -0.0137 -DE/DX = 0.0 ! ! D19 D(2,3,4,8) 170.2651 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) -33.4687 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 59.6316 -DE/DX = 0.0 ! ! D22 D(5,3,4,8) 0.7058 -DE/DX = 0.0 ! ! D23 D(5,3,4,10) 156.9719 -DE/DX = 0.0 ! ! D24 D(5,3,4,14) -109.9277 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) -52.0516 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) -174.988 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) 70.8038 -DE/DX = 0.0 ! ! D28 D(8,4,14,11) -176.9021 -DE/DX = 0.0 ! ! D29 D(8,4,14,15) 60.1615 -DE/DX = 0.0 ! ! D30 D(8,4,14,16) -54.0467 -DE/DX = 0.0 ! ! D31 D(1,7,11,13) -123.3383 -DE/DX = 0.0 ! ! D32 D(1,11,14,4) -0.023 -DE/DX = 0.0 ! ! D33 D(1,11,14,10) 26.1537 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 101.9937 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -102.4824 -DE/DX = 0.0 ! ! D36 D(7,11,14,4) -26.1936 -DE/DX = 0.0 ! ! D37 D(7,11,14,10) -0.017 -DE/DX = 0.0 ! ! D38 D(7,11,14,15) 75.8231 -DE/DX = 0.0 ! ! D39 D(7,11,14,16) -128.653 -DE/DX = 0.0 ! ! D40 D(12,11,14,4) 102.4478 -DE/DX = 0.0 ! ! D41 D(12,11,14,10) 128.6244 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5355 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0116 -DE/DX = 0.0 ! ! D44 D(13,11,14,4) -102.0167 -DE/DX = 0.0 ! ! D45 D(13,11,14,10) -75.84 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387370 1.410363 0.505471 2 6 0 1.259912 0.705927 -0.298399 3 6 0 1.260172 -0.705169 -0.298556 4 6 0 0.388067 -1.410153 0.505335 5 1 0 1.838450 -1.222264 -1.063792 6 1 0 1.838176 1.223425 -1.063372 7 1 0 0.081622 1.040092 1.479041 8 1 0 0.273527 -2.480588 0.397617 9 1 0 0.272398 2.480775 0.398028 10 1 0 0.082562 -1.040282 1.479140 11 6 0 -1.456359 0.690478 -0.239363 12 1 0 -1.302147 1.242552 -1.158619 13 1 0 -1.975906 1.246694 0.530788 14 6 0 -1.456123 -0.691293 -0.239052 15 1 0 -1.975501 -1.247280 0.531382 16 1 0 -1.301909 -1.243738 -1.158089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379771 0.000000 3 C 2.425638 1.411096 0.000000 4 C 2.820516 2.425674 1.379786 0.000000 5 H 3.391010 2.153707 1.089669 2.145011 0.000000 6 H 2.145007 1.089669 2.153719 3.391075 2.445689 7 H 1.085551 2.158548 2.755861 2.654376 3.830235 8 H 3.894110 3.407531 2.147146 1.081921 2.483562 9 H 1.081918 2.147157 3.407517 3.894126 4.278076 10 H 2.654543 2.755911 2.158534 1.085557 3.095604 11 C 2.114792 2.716956 3.054648 2.892946 3.897953 12 H 2.377357 2.755375 3.331487 3.558428 3.993453 13 H 2.369071 3.383858 3.869080 3.556382 4.815366 14 C 2.893050 3.054929 2.716982 2.114688 3.437490 15 H 3.556248 3.869296 3.384119 2.369317 4.134179 16 H 3.558840 3.332144 2.755560 2.377118 3.141848 6 7 8 9 10 6 H 0.000000 7 H 3.095636 0.000000 8 H 4.278122 3.688020 0.000000 9 H 2.483602 1.811230 4.961363 0.000000 10 H 3.830264 2.080375 1.811254 3.688183 0.000000 11 C 3.437584 2.332494 3.667957 2.569053 2.883932 12 H 3.141826 2.985474 4.332019 2.536836 3.753202 13 H 4.133898 2.274925 4.355492 2.568161 3.219770 14 C 3.898468 2.883435 2.568776 3.668198 2.332708 15 H 4.815783 3.218988 2.568476 4.355368 2.275240 16 H 3.994496 3.752931 2.536142 4.332660 2.985486 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082792 1.818809 0.000000 14 C 1.381772 2.146875 2.149098 0.000000 15 H 2.149062 3.083630 2.493974 1.082795 0.000000 16 H 2.146882 2.486290 3.083639 1.083331 1.818805 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380711 1.409976 0.509755 2 6 0 1.260850 0.704629 -0.284984 3 6 0 1.259670 -0.706467 -0.285117 4 6 0 0.378530 -1.410539 0.509669 5 1 0 1.845350 -1.224172 -1.044287 6 1 0 1.847569 1.221516 -1.043908 7 1 0 0.064473 1.040043 1.480096 8 1 0 0.264024 -2.480859 0.400782 9 1 0 0.267957 2.480503 0.401104 10 1 0 0.063289 -1.040331 1.480238 11 6 0 -1.455903 0.691955 -0.254210 12 1 0 -1.291572 1.243847 -1.171820 13 1 0 -1.982866 1.248720 0.510487 14 6 0 -1.457081 -0.689816 -0.253874 15 1 0 -1.985014 -1.245253 0.511123 16 1 0 -1.293878 -1.242442 -1.171248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991903 3.8661367 2.4556178 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34937 -0.08935 -0.47056 0.36870 0.04133 2 1PX 0.04139 -0.11782 -0.05602 -0.05843 0.16479 3 1PY -0.09849 0.03991 -0.01108 0.08498 -0.02318 4 1PZ -0.05784 0.03549 0.05755 0.12102 -0.05070 5 2 C 1S 0.42077 -0.30409 -0.28780 -0.26959 0.18324 6 1PX -0.08925 -0.01578 0.08296 -0.14974 0.01615 7 1PY -0.06845 0.06944 -0.20472 0.20405 0.12114 8 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00871 9 3 C 1S 0.42076 -0.30401 0.28787 -0.26961 -0.18320 10 1PX -0.08912 -0.01592 -0.08327 -0.15005 -0.01590 11 1PY 0.06858 -0.06946 -0.20459 -0.20382 0.12117 12 1PZ 0.05900 -0.01161 0.06469 0.17736 -0.00870 13 4 C 1S 0.34935 -0.08925 0.47060 0.36866 -0.04135 14 1PX 0.04153 -0.11787 0.05602 -0.05854 -0.16481 15 1PY 0.09843 -0.03973 -0.01116 -0.08489 -0.02296 16 1PZ -0.05784 0.03547 -0.05757 0.12102 0.05070 17 5 H 1S 0.13872 -0.12362 0.13520 -0.18305 -0.11910 18 6 H 1S 0.13872 -0.12366 -0.13517 -0.18304 0.11914 19 7 H 1S 0.16155 -0.00773 -0.17524 0.23630 -0.03401 20 8 H 1S 0.12145 -0.01626 0.22682 0.21650 0.00735 21 9 H 1S 0.12145 -0.01631 -0.22679 0.21653 -0.00734 22 10 H 1S 0.16154 -0.00772 0.17525 0.23629 0.03397 23 11 C 1S 0.27705 0.50615 -0.11942 -0.12807 -0.40898 24 1PX 0.04588 -0.04496 -0.03288 0.05744 0.03668 25 1PY -0.06289 -0.14398 -0.08513 0.08311 -0.27846 26 1PZ 0.01259 -0.00506 -0.01093 0.06220 0.00324 27 12 H 1S 0.11893 0.19661 -0.08209 -0.05946 -0.27193 28 13 H 1S 0.11322 0.21067 -0.07938 -0.01905 -0.28970 29 14 C 1S 0.27704 0.50618 0.11931 -0.12803 0.40900 30 1PX 0.04599 -0.04471 0.03277 0.05732 -0.03718 31 1PY 0.06282 0.14404 -0.08521 -0.08321 -0.27839 32 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00312 33 15 H 1S 0.11321 0.21069 0.07930 -0.01905 0.28970 34 16 H 1S 0.11892 0.19664 0.08207 -0.05941 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.23980 0.06013 -0.00928 -0.00421 -0.02875 2 1PX -0.14986 0.01582 -0.08309 -0.24097 0.00978 3 1PY 0.11926 0.34623 0.09882 0.04829 -0.04929 4 1PZ 0.25301 -0.15531 0.15875 0.30675 -0.14785 5 2 C 1S -0.28058 0.00136 0.02507 -0.01990 0.01980 6 1PX -0.07061 0.13048 0.20766 0.18621 -0.14044 7 1PY -0.16660 0.29715 -0.03814 -0.28625 -0.05515 8 1PZ 0.11736 -0.23158 -0.13237 -0.16014 0.07092 9 3 C 1S 0.28061 0.00138 0.02504 -0.01990 0.01975 10 1PX 0.07031 0.12997 0.20768 0.18669 -0.14015 11 1PY -0.16665 -0.29734 0.03784 0.28597 0.05535 12 1PZ -0.11744 -0.23167 -0.13231 -0.16014 0.07072 13 4 C 1S -0.23982 0.06009 -0.00919 -0.00425 -0.02881 14 1PX 0.14996 0.01524 -0.08317 -0.24098 0.00974 15 1PY 0.11908 -0.34622 -0.09869 -0.04801 0.04879 16 1PZ -0.25301 -0.15541 0.15885 0.30676 -0.14793 17 5 H 1S 0.25961 0.24392 0.13829 0.04722 -0.10213 18 6 H 1S -0.25960 0.24389 0.13837 0.04720 -0.10231 19 7 H 1S 0.24392 -0.14805 0.10458 0.23685 -0.10522 20 8 H 1S -0.18743 0.26313 0.05774 0.03527 -0.03372 21 9 H 1S 0.18743 0.26314 0.05773 0.03526 -0.03408 22 10 H 1S -0.24392 -0.14808 0.10466 0.23681 -0.10539 23 11 C 1S -0.14383 0.01037 -0.00304 -0.02076 -0.02206 24 1PX 0.03172 -0.00551 -0.20018 0.11007 -0.11519 25 1PY -0.09371 0.09568 0.04495 0.19068 0.56149 26 1PZ 0.04981 -0.13631 0.42614 -0.22203 0.02982 27 12 H 1S -0.12480 0.11914 -0.24208 0.19873 0.17003 28 13 H 1S -0.07764 -0.02117 0.28216 -0.07455 0.25523 29 14 C 1S 0.14381 0.01034 -0.00306 -0.02076 -0.02207 30 1PX -0.03194 -0.00566 -0.20022 0.10974 -0.11617 31 1PY -0.09364 -0.09571 -0.04439 -0.19099 -0.56128 32 1PZ -0.04964 -0.13631 0.42617 -0.22197 0.03003 33 15 H 1S 0.07769 -0.02123 0.28215 -0.07457 0.25519 34 16 H 1S 0.12471 0.11916 -0.24208 0.19875 0.17008 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.05076 -0.00699 0.05269 -0.00576 0.01050 2 1PX -0.08694 0.31278 0.11399 -0.07450 0.10610 3 1PY 0.48476 -0.04671 0.01131 -0.32986 0.05674 4 1PZ -0.11757 0.22650 -0.29453 0.03744 -0.23675 5 2 C 1S -0.06365 0.02312 -0.06558 -0.04694 -0.02031 6 1PX 0.14283 0.28484 -0.25113 -0.04183 -0.14725 7 1PY 0.00395 0.18442 -0.02510 0.38720 0.00562 8 1PZ -0.20119 0.27629 0.20666 -0.19841 0.13749 9 3 C 1S 0.06369 0.02307 0.06557 -0.04697 0.02028 10 1PX -0.14278 0.28453 0.25117 -0.04271 0.14714 11 1PY 0.00416 -0.18495 -0.02571 -0.38709 0.00515 12 1PZ 0.20147 0.27620 -0.20667 -0.19830 -0.13771 13 4 C 1S 0.05073 -0.00704 -0.05267 -0.00573 -0.01051 14 1PX 0.08794 0.31296 -0.11371 -0.07383 -0.10603 15 1PY 0.48464 0.04586 0.01152 0.32998 0.05715 16 1PZ 0.11761 0.22619 0.29476 0.03728 0.23681 17 5 H 1S -0.12701 0.05438 0.27265 0.22239 0.16203 18 6 H 1S 0.12690 0.05445 -0.27254 0.22260 -0.16188 19 7 H 1S -0.18672 0.09135 -0.20037 0.15860 -0.18448 20 8 H 1S -0.34737 -0.08477 -0.05384 -0.26970 -0.06270 21 9 H 1S 0.34731 -0.08498 0.05374 -0.26972 0.06247 22 10 H 1S 0.18665 0.09113 0.20050 0.15842 0.18461 23 11 C 1S -0.02234 0.01007 0.00111 -0.00360 0.00035 24 1PX 0.00012 -0.30324 0.11911 0.16848 -0.15853 25 1PY -0.00322 0.03442 0.00169 0.10848 0.00120 26 1PZ -0.04557 -0.18948 -0.26994 0.04911 0.37572 27 12 H 1S 0.02464 0.09162 0.19988 0.03140 -0.27939 28 13 H 1S -0.03484 0.02507 -0.20547 0.00875 0.28236 29 14 C 1S 0.02234 0.01004 -0.00109 -0.00357 -0.00034 30 1PX -0.00040 -0.30327 -0.11923 0.16821 0.15855 31 1PY -0.00382 -0.03399 0.00200 -0.10876 0.00075 32 1PZ 0.04539 -0.18966 0.26984 0.04935 -0.37572 33 15 H 1S 0.03509 0.02493 0.20549 0.00891 -0.28238 34 16 H 1S -0.02435 0.09179 -0.19981 0.03125 0.27938 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 -0.05770 -0.04421 -0.08128 0.01818 -0.04921 2 1PX 0.46822 0.03329 0.47985 0.03051 0.34798 3 1PY 0.15976 0.03756 0.14423 -0.00638 0.09785 4 1PZ 0.26443 -0.04367 0.28381 0.02171 0.18001 5 2 C 1S -0.00044 0.00637 -0.00424 -0.01677 -0.05368 6 1PX 0.20810 0.34081 -0.22876 -0.34369 -0.30365 7 1PY 0.03517 0.02136 -0.04712 -0.00899 -0.00262 8 1PZ 0.25544 0.29557 -0.20895 -0.29265 -0.29859 9 3 C 1S 0.00050 0.00638 -0.00427 0.01678 0.05367 10 1PX -0.20511 0.34268 -0.22906 0.34349 0.30374 11 1PY 0.03538 -0.02230 0.04756 -0.00958 -0.00319 12 1PZ -0.25283 0.29768 -0.20916 0.29235 0.29852 13 4 C 1S 0.05733 -0.04474 -0.08127 -0.01825 0.04927 14 1PX -0.46770 0.03721 0.47971 -0.02997 -0.34792 15 1PY 0.16025 -0.03897 -0.14506 -0.00647 0.09850 16 1PZ -0.26459 -0.04135 0.28363 -0.02139 -0.17993 17 5 H 1S 0.05370 -0.00686 -0.03354 -0.01102 -0.00103 18 6 H 1S -0.05372 -0.00645 -0.03352 0.01094 0.00101 19 7 H 1S -0.00703 -0.09704 0.01195 0.07275 0.01730 20 8 H 1S -0.04126 0.00889 0.00709 -0.00187 0.02127 21 9 H 1S 0.04134 0.00856 0.00710 0.00184 -0.02127 22 10 H 1S 0.00618 -0.09707 0.01206 -0.07274 -0.01732 23 11 C 1S 0.02590 0.07498 0.04538 -0.07005 0.05844 24 1PX -0.21586 0.47835 0.21440 -0.48715 0.34848 25 1PY 0.02333 0.09951 0.04201 -0.06986 0.05601 26 1PZ -0.10815 0.18630 0.09097 -0.19699 0.14647 27 12 H 1S 0.07576 0.02316 0.04271 0.03127 -0.00193 28 13 H 1S 0.05223 0.00989 0.04854 0.04306 0.00080 29 14 C 1S -0.02525 0.07522 0.04531 0.07012 -0.05847 30 1PX 0.21998 0.47633 0.21376 0.48724 -0.34845 31 1PY 0.02210 -0.10044 -0.04227 -0.07066 0.05656 32 1PZ 0.10976 0.18533 0.09071 0.19707 -0.14646 33 15 H 1S -0.05210 0.01029 0.04855 -0.04302 -0.00081 34 16 H 1S -0.07559 0.02384 0.04278 -0.03126 0.00193 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.03958 -0.14402 0.02916 -0.01882 -0.14538 2 1PX -0.12981 -0.22021 0.00103 -0.00919 -0.10891 3 1PY 0.22603 0.08940 0.00203 0.04000 0.40406 4 1PZ 0.02702 0.31183 0.00551 -0.01828 -0.07994 5 2 C 1S -0.14340 0.07210 0.00628 0.02413 0.24192 6 1PX -0.05668 -0.29668 -0.00667 -0.00118 -0.07213 7 1PY 0.56927 0.06252 -0.03697 0.01738 0.15075 8 1PZ 0.04741 0.29514 -0.00631 0.00462 0.06966 9 3 C 1S 0.14340 0.07220 -0.00617 0.02410 0.24206 10 1PX 0.05764 -0.29671 0.00657 -0.00118 -0.07248 11 1PY 0.56919 -0.06204 -0.03706 -0.01712 -0.15066 12 1PZ -0.04731 0.29523 0.00636 0.00455 0.06974 13 4 C 1S 0.03956 -0.14403 -0.02927 -0.01856 -0.14548 14 1PX 0.13020 -0.22031 -0.00110 -0.00921 -0.10972 15 1PY 0.22582 -0.08912 0.00183 -0.04001 -0.40390 16 1PZ -0.02703 0.31192 -0.00556 -0.01834 -0.07988 17 5 H 1S 0.11077 0.31073 -0.01454 -0.02074 -0.16610 18 6 H 1S -0.11078 0.31075 0.01449 -0.02084 -0.16610 19 7 H 1S 0.07523 -0.20585 -0.01949 0.03869 0.28615 20 8 H 1S 0.24691 0.04558 0.02652 -0.02836 -0.29814 21 9 H 1S -0.24691 0.04556 -0.02664 -0.02814 -0.29819 22 10 H 1S -0.07519 -0.20589 0.01966 0.03862 0.28607 23 11 C 1S -0.01089 0.00311 -0.20526 -0.02434 -0.01627 24 1PX -0.00020 0.01143 -0.06703 0.17241 -0.00052 25 1PY 0.02358 0.00181 0.62747 -0.02351 -0.01616 26 1PZ -0.00049 -0.00454 -0.02742 -0.39919 0.04774 27 12 H 1S -0.00327 -0.00747 -0.16779 -0.36516 0.06340 28 13 H 1S -0.00906 0.00539 -0.16415 0.41295 -0.02798 29 14 C 1S 0.01087 0.00309 0.20508 -0.02555 -0.01620 30 1PX 0.00025 0.01141 0.06921 0.17195 -0.00049 31 1PY 0.02359 -0.00192 0.62752 0.01912 0.01629 32 1PZ 0.00049 -0.00453 0.02462 -0.39941 0.04773 33 15 H 1S 0.00907 0.00535 0.16676 0.41189 -0.02798 34 16 H 1S 0.00329 -0.00749 0.16553 -0.36626 0.06340 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21344 0.16677 0.39962 0.00831 -0.18666 2 1PX -0.23209 -0.01953 -0.04583 0.01076 0.05057 3 1PY 0.03897 -0.11582 0.14269 0.01539 -0.36984 4 1PZ 0.34132 0.15113 0.14481 0.01119 0.00773 5 2 C 1S 0.35235 -0.34024 -0.00631 0.07382 -0.15140 6 1PX -0.24865 -0.13164 0.05826 0.04257 0.07889 7 1PY 0.03140 0.05540 -0.03314 0.00473 0.28443 8 1PZ 0.17393 0.15570 -0.08046 -0.07041 -0.10160 9 3 C 1S -0.35224 0.34017 -0.00615 -0.07380 0.15143 10 1PX 0.24861 0.13168 0.05832 -0.04257 -0.07839 11 1PY 0.03095 0.05526 0.03316 0.00478 0.28451 12 1PZ -0.17389 -0.15567 -0.08055 0.07042 0.10166 13 4 C 1S 0.21336 -0.16686 0.39966 -0.00828 0.18654 14 1PX 0.23197 0.01933 -0.04599 -0.01076 -0.05116 15 1PY 0.03850 -0.11581 -0.14276 0.01535 -0.36969 16 1PZ -0.34137 -0.15130 0.14478 -0.01116 -0.00781 17 5 H 1S 0.04827 -0.39972 -0.05186 0.11430 0.11025 18 6 H 1S -0.04830 0.39981 -0.05173 -0.11430 -0.11028 19 7 H 1S -0.20134 -0.31408 -0.32117 0.00307 0.02471 20 8 H 1S -0.14859 -0.00140 -0.38453 0.00009 -0.43418 21 9 H 1S 0.14848 0.00145 -0.38442 -0.00016 0.43432 22 10 H 1S 0.20141 0.31424 -0.32114 -0.00309 -0.02464 23 11 C 1S -0.00714 0.08906 0.09919 0.47081 -0.02679 24 1PX 0.01918 -0.03852 -0.02243 -0.13194 -0.00494 25 1PY 0.00763 -0.02376 0.06795 -0.03089 0.04028 26 1PZ 0.00281 0.01454 -0.01953 0.06229 0.02911 27 12 H 1S 0.00446 -0.03601 -0.10348 -0.25310 0.01885 28 13 H 1S 0.00307 -0.07172 -0.07825 -0.40772 -0.02323 29 14 C 1S 0.00713 -0.08904 0.09926 -0.47074 0.02681 30 1PX -0.01921 0.03849 -0.02254 0.13192 0.00499 31 1PY 0.00768 -0.02385 -0.06790 -0.03121 0.04024 32 1PZ -0.00269 -0.01452 -0.01961 -0.06233 -0.02911 33 15 H 1S -0.00317 0.07170 -0.07821 0.40770 0.02318 34 16 H 1S -0.00433 0.03598 -0.10360 0.25299 -0.01884 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S 0.09239 0.00153 0.10164 -0.31171 2 1PX 0.12680 0.00450 -0.04626 0.02365 3 1PY 0.14314 -0.02436 -0.01123 0.08965 4 1PZ -0.22866 0.01056 0.05691 -0.17362 5 2 C 1S -0.29816 -0.01262 0.01762 -0.06277 6 1PX -0.06828 0.01044 0.03849 -0.19805 7 1PY -0.24340 0.02369 0.01492 -0.05194 8 1PZ 0.12814 -0.01408 -0.02857 0.26125 9 3 C 1S -0.29822 0.01266 0.01765 0.06275 10 1PX -0.06788 -0.01018 0.03861 0.19789 11 1PY 0.24349 0.02368 -0.01511 -0.05221 12 1PZ 0.12828 0.01392 -0.02879 -0.26126 13 4 C 1S 0.09243 -0.00086 0.10180 0.31162 14 1PX 0.12649 -0.00478 -0.04622 -0.02340 15 1PY -0.14332 -0.02435 0.01141 0.08962 16 1PZ -0.22871 -0.01028 0.05706 0.17359 17 5 H 1S 0.39644 0.01082 -0.05153 -0.28372 18 6 H 1S 0.39632 -0.01105 -0.05129 0.28376 19 7 H 1S 0.17201 -0.01634 -0.12831 0.38446 20 8 H 1S -0.19921 -0.02458 -0.06161 -0.10417 21 9 H 1S -0.19916 0.02410 -0.06163 0.10422 22 10 H 1S 0.17196 0.01561 -0.12855 -0.38433 23 11 C 1S -0.04518 0.10658 -0.35942 0.06487 24 1PX 0.00374 0.16419 0.05151 0.01038 25 1PY -0.03328 -0.00628 -0.27297 0.01626 26 1PZ 0.00752 -0.45104 0.04881 0.00108 27 12 H 1S 0.04576 -0.42529 0.37538 -0.05681 28 13 H 1S 0.04089 0.27202 0.33060 -0.05603 29 14 C 1S -0.04514 -0.10855 -0.35896 -0.06471 30 1PX 0.00383 -0.16386 0.05295 -0.01037 31 1PY 0.03326 -0.00427 0.27288 0.01615 32 1PZ 0.00741 0.45129 0.04617 -0.00112 33 15 H 1S 0.04093 -0.27017 0.33218 0.05587 34 16 H 1S 0.04565 0.42732 0.37308 0.05664 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX -0.03116 0.98522 3 1PY 0.03051 0.00302 1.08814 4 1PZ 0.03544 -0.02442 -0.04791 1.07116 5 2 C 1S 0.29854 0.33384 -0.25635 -0.27033 1.10056 6 1PX -0.36391 0.19679 0.34384 0.51657 0.05281 7 1PY 0.23912 0.30635 -0.06703 -0.18115 0.02895 8 1PZ 0.25175 0.62762 -0.12823 0.07707 -0.03460 9 3 C 1S -0.00277 -0.00240 0.01311 -0.00890 0.28491 10 1PX -0.00709 0.00220 0.01878 -0.01477 0.01698 11 1PY -0.00748 -0.02564 0.01553 0.00070 0.48755 12 1PZ -0.01580 -0.02080 0.00116 -0.01489 0.03093 13 4 C 1S -0.03375 0.04140 0.02942 0.01851 -0.00276 14 1PX 0.04136 -0.22929 -0.07201 -0.12801 -0.00243 15 1PY -0.02949 0.07243 0.02695 0.04471 -0.01311 16 1PZ 0.01849 -0.12794 -0.04445 -0.11513 -0.00891 17 5 H 1S 0.03982 0.05910 -0.02672 -0.01999 -0.01954 18 6 H 1S -0.01270 -0.01420 0.00703 0.02011 0.56720 19 7 H 1S 0.55216 -0.24727 -0.30644 0.70758 0.00167 20 8 H 1S 0.01343 -0.01323 -0.00995 -0.00218 0.04892 21 9 H 1S 0.55288 -0.07209 0.80680 -0.10549 -0.01343 22 10 H 1S 0.00452 -0.00087 -0.01640 0.00242 -0.01653 23 11 C 1S 0.01371 -0.10897 -0.04813 -0.06671 -0.00181 24 1PX 0.13450 -0.39986 -0.14870 -0.22211 -0.00221 25 1PY 0.01931 -0.08545 -0.01713 -0.04975 -0.00068 26 1PZ 0.04802 -0.17383 -0.05781 -0.09434 0.00572 27 12 H 1S 0.00667 -0.01389 -0.00271 -0.01079 0.00072 28 13 H 1S -0.00043 -0.02492 -0.00037 -0.01255 0.00801 29 14 C 1S -0.00427 -0.00868 0.00409 -0.01256 -0.00624 30 1PX -0.03245 0.00870 0.00739 -0.01817 -0.01330 31 1PY 0.00094 0.02249 0.01015 0.01457 0.00013 32 1PZ -0.01399 0.00305 0.00282 -0.00979 -0.00548 33 15 H 1S 0.00896 -0.03438 -0.01413 -0.02080 0.00203 34 16 H 1S 0.00882 -0.03342 -0.01339 -0.01843 0.00161 6 7 8 9 10 6 1PX 1.00959 7 1PY 0.02692 0.99304 8 1PZ -0.00527 -0.02304 1.05068 9 3 C 1S 0.01617 -0.48759 0.03084 1.10057 10 1PX 0.36974 -0.01446 0.24246 0.05276 1.00953 11 1PY 0.01271 -0.64804 0.01622 -0.02903 -0.02695 12 1PZ 0.24236 -0.01682 0.31147 -0.03461 -0.00520 13 4 C 1S -0.00708 0.00749 -0.01581 0.29853 -0.36429 14 1PX 0.00222 0.02567 -0.02078 0.33421 0.19595 15 1PY -0.01874 0.01552 -0.00112 0.25586 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1PY 0.99313 12 1PZ 0.02304 1.05071 13 4 C 1S -0.23856 0.25175 1.12398 14 1PX -0.30688 0.62773 -0.03120 0.98516 15 1PY -0.06602 0.12723 -0.03047 -0.00284 1.08812 16 1PZ 0.18034 0.07684 0.03544 -0.02434 0.04795 17 5 H 1S -0.38037 -0.56418 -0.01270 -0.01420 -0.00701 18 6 H 1S -0.01994 -0.01000 0.03982 0.05911 0.02664 19 7 H 1S -0.01705 -0.03439 0.00452 -0.00084 0.01641 20 8 H 1S 0.00251 -0.00266 0.55287 -0.07342 -0.80667 21 9 H 1S 0.06704 0.00972 0.01343 -0.01321 0.00997 22 10 H 1S 0.00604 0.00068 0.55216 -0.24652 0.30667 23 11 C 1S -0.00582 0.02947 -0.00427 -0.00869 -0.00407 24 1PX -0.02340 0.17256 -0.03245 0.00863 -0.00737 25 1PY -0.00579 0.02448 -0.00089 -0.02250 0.01020 26 1PZ -0.01117 0.06741 -0.01398 0.00302 -0.00282 27 12 H 1S -0.00098 -0.00104 0.00881 -0.03337 0.01343 28 13 H 1S 0.00213 -0.00718 0.00897 -0.03439 0.01421 29 14 C 1S -0.00431 0.02367 0.01372 -0.10895 0.04834 30 1PX -0.00047 -0.01322 0.13451 -0.39959 0.14936 31 1PY 0.00601 -0.02095 -0.01953 0.08607 -0.01751 32 1PZ 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0.00680 34 16 H 1S -0.01082 0.00670 0.00308 0.00253 0.00619 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00060 0.85080 23 11 C 1S -0.00498 -0.00851 1.11902 24 1PX -0.00257 -0.05385 -0.01108 1.02283 25 1PY 0.00106 -0.00730 0.05838 -0.00967 1.02277 26 1PZ -0.00026 -0.01925 -0.00610 -0.03903 -0.00810 27 12 H 1S 0.00619 0.00253 0.55445 0.14479 0.39623 28 13 H 1S 0.00681 0.00584 0.55474 -0.38347 0.39909 29 14 C 1S 0.00903 0.00531 0.30557 0.07354 -0.49438 30 1PX -0.00541 0.02225 0.07436 0.66172 0.05070 31 1PY 0.01367 0.00133 0.49427 -0.05284 -0.64642 32 1PZ -0.00214 0.01236 0.03014 0.22475 0.02010 33 15 H 1S -0.00197 0.00610 -0.00971 -0.01900 0.01502 34 16 H 1S -0.00233 0.00104 -0.00745 -0.01683 0.01204 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S -0.69519 0.85614 28 13 H 1S 0.59507 -0.01060 0.86255 29 14 C 1S 0.03040 -0.00744 -0.00971 1.11901 30 1PX 0.22473 -0.01684 -0.01902 -0.01117 1.02287 31 1PY -0.02007 -0.01201 -0.01500 -0.05837 0.00964 32 1PZ 0.19352 0.00266 -0.01895 -0.00606 -0.03899 33 15 H 1S -0.01897 0.07692 -0.02605 0.55474 -0.38414 34 16 H 1S 0.00264 -0.02616 0.07691 0.55445 0.14398 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00821 1.11573 33 15 H 1S -0.39812 0.59530 0.86255 34 16 H 1S -0.39681 -0.69502 -0.01060 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00959 7 1PY 0.00000 0.99304 8 1PZ 0.00000 0.00000 1.05068 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00953 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99313 12 1PZ 0.00000 1.05071 13 4 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98516 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 5 H 1S 0.00000 0.86249 18 6 H 1S 0.00000 0.00000 0.86250 19 7 H 1S 0.00000 0.00000 0.00000 0.85079 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 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 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98522 3 1PY 1.08814 4 1PZ 1.07116 5 2 C 1S 1.10056 6 1PX 1.00959 7 1PY 0.99304 8 1PZ 1.05068 9 3 C 1S 1.10057 10 1PX 1.00953 11 1PY 0.99313 12 1PZ 1.05071 13 4 C 1S 1.12398 14 1PX 0.98516 15 1PY 1.08812 16 1PZ 1.07116 17 5 H 1S 0.86249 18 6 H 1S 0.86250 19 7 H 1S 0.85079 20 8 H 1S 0.86534 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11902 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11571 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268483 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153869 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268425 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862498 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.850786 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865335 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850797 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280319 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862546 0.000000 0.000000 0.000000 14 C 0.000000 4.280352 0.000000 0.000000 15 H 0.000000 0.000000 0.862550 0.000000 16 H 0.000000 0.000000 0.000000 0.856135 Mulliken charges: 1 1 C -0.268483 2 C -0.153869 3 C -0.153930 4 C -0.268425 5 H 0.137506 6 H 0.137502 7 H 0.149214 8 H 0.134660 9 H 0.134665 10 H 0.149203 11 C -0.280319 12 H 0.143861 13 H 0.137454 14 C -0.280352 15 H 0.137450 16 H 0.143865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015396 2 C -0.016367 3 C -0.016425 4 C 0.015438 11 C 0.000996 14 C 0.000962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0004 Z= 0.1478 Tot= 0.5518 N-N= 1.440470736595D+02 E-N=-2.461440797554D+02 KE=-2.102705565457D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952667 -0.971429 3 O -0.926214 -0.941258 4 O -0.805967 -0.818326 5 O -0.751847 -0.777569 6 O -0.656493 -0.680201 7 O -0.619265 -0.613091 8 O -0.588265 -0.586495 9 O -0.530480 -0.499584 10 O -0.512342 -0.489802 11 O -0.501746 -0.505150 12 O -0.462275 -0.453808 13 O -0.461053 -0.480597 14 O -0.440232 -0.447719 15 O -0.429252 -0.457702 16 O -0.327549 -0.360856 17 O -0.325334 -0.354729 18 V 0.017315 -0.260071 19 V 0.030665 -0.254561 20 V 0.098258 -0.218326 21 V 0.184946 -0.168039 22 V 0.193654 -0.188132 23 V 0.209693 -0.151707 24 V 0.210100 -0.237060 25 V 0.216290 -0.211604 26 V 0.218224 -0.178900 27 V 0.224917 -0.243697 28 V 0.229010 -0.244547 29 V 0.234951 -0.245865 30 V 0.238251 -0.189012 31 V 0.239726 -0.207085 32 V 0.244456 -0.201743 33 V 0.244614 -0.228606 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102705565457D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RPM6|ZDO|C6H10|LH3614|30-Nov-2016|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||NOV30 HLY ex1 TS opt PM6||0,1|C,0.3873697717,1.4103 627159,0.5054713105|C,1.259912198,0.7059267367,-0.2983989408|C,1.26017 17802,-0.7051691391,-0.298556492|C,0.3880670953,-1.4101528351,0.505334 6184|H,1.8384504609,-1.2222641264,-1.0637918039|H,1.8381764483,1.22342 49734,-1.063372129|H,0.0816215417,1.0400919722,1.4790408315|H,0.273526 9137,-2.4805878306,0.39761656|H,0.2723981964,2.4807754249,0.3980275414 |H,0.082562107,-1.0402824613,1.4791398985|C,-1.4563587608,0.6904784774 ,-0.2393634228|H,-1.3021468851,1.2425523656,-1.1586193534|H,-1.9759057 657,1.2466938517,0.530788203|C,-1.456122745,-0.691293115,-0.2390520333 |H,-1.9755014543,-1.2472800588,0.5313818394|H,-1.3019089023,-1.2437379 517,-1.1580886275||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMS D=7.587e-009|RMSF=1.232e-005|Dipole=-0.2085313,-0.0000683,0.0603058|PG =C01 [X(C6H10)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 30 14:34:02 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3614\Desktop\ex1\NOV30 HLY ex1 TS opt PM6.chk" ------------------------ NOV30 HLY ex1 TS opt PM6 ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3873697717,1.4103627159,0.5054713105 C,0,1.259912198,0.7059267367,-0.2983989408 C,0,1.2601717802,-0.7051691391,-0.298556492 C,0,0.3880670953,-1.4101528351,0.5053346184 H,0,1.8384504609,-1.2222641264,-1.0637918039 H,0,1.8381764483,1.2234249734,-1.063372129 H,0,0.0816215417,1.0400919722,1.4790408315 H,0,0.2735269137,-2.4805878306,0.39761656 H,0,0.2723981964,2.4807754249,0.3980275414 H,0,0.082562107,-1.0402824613,1.4791398985 C,0,-1.4563587608,0.6904784774,-0.2393634228 H,0,-1.3021468851,1.2425523656,-1.1586193534 H,0,-1.9759057657,1.2466938517,0.530788203 C,0,-1.456122745,-0.691293115,-0.2390520333 H,0,-1.9755014543,-1.2472800588,0.5313818394 H,0,-1.3019089023,-1.2437379517,-1.1580886275 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4111 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.3325 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.2749 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.3327 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.768 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.9613 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.9238 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 113.3656 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 102.0732 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 120.7123 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 120.1413 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 118.3422 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 120.7142 calculate D2E/DX2 analytically ! ! A10 A(2,3,5) 118.3411 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 120.1403 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.9587 calculate D2E/DX2 analytically ! ! A13 A(3,4,10) 121.7649 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 99.9295 calculate D2E/DX2 analytically ! ! A15 A(8,4,10) 113.3671 calculate D2E/DX2 analytically ! ! A16 A(8,4,14) 102.0612 calculate D2E/DX2 analytically ! ! A17 A(1,7,13) 81.3691 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 90.0735 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 89.5961 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8876 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 117.0585 calculate D2E/DX2 analytically ! ! A22 A(7,11,14) 98.6043 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.209 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6489 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9045 calculate D2E/DX2 analytically ! ! A26 A(4,14,11) 109.8869 calculate D2E/DX2 analytically ! ! A27 A(4,14,15) 89.616 calculate D2E/DX2 analytically ! ! A28 A(4,14,16) 90.0647 calculate D2E/DX2 analytically ! ! A29 A(10,14,11) 98.6203 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 73.4705 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 117.0438 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.9007 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6494 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2081 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 33.4567 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -156.9824 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -170.265 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -0.7041 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -59.6195 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) 109.9414 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,13) -122.7302 calculate D2E/DX2 analytically ! ! D8 D(9,1,7,13) 79.3431 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) -70.7698 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 175.0211 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) 52.089 calculate D2E/DX2 analytically ! ! D12 D(9,1,11,12) 54.0857 calculate D2E/DX2 analytically ! ! D13 D(9,1,11,13) -60.1234 calculate D2E/DX2 analytically ! ! D14 D(9,1,11,14) 176.9445 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0122 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,5) 169.7311 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,4) -169.757 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,5) -0.0137 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,8) 170.2651 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) -33.4687 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) 59.6316 calculate D2E/DX2 analytically ! ! D22 D(5,3,4,8) 0.7058 calculate D2E/DX2 analytically ! ! D23 D(5,3,4,10) 156.9719 calculate D2E/DX2 analytically ! ! D24 D(5,3,4,14) -109.9277 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) -52.0516 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) -174.988 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) 70.8038 calculate D2E/DX2 analytically ! ! D28 D(8,4,14,11) -176.9021 calculate D2E/DX2 analytically ! ! D29 D(8,4,14,15) 60.1615 calculate D2E/DX2 analytically ! ! D30 D(8,4,14,16) -54.0467 calculate D2E/DX2 analytically ! ! D31 D(1,7,11,13) -123.3383 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,4) -0.023 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,10) 26.1537 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 101.9937 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -102.4824 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,4) -26.1936 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,10) -0.017 calculate D2E/DX2 analytically ! ! D38 D(7,11,14,15) 75.8231 calculate D2E/DX2 analytically ! ! D39 D(7,11,14,16) -128.653 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,4) 102.4478 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,10) 128.6244 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5355 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0116 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,4) -102.0167 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,10) -75.84 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5239 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 0.387370 1.410363 0.505471 2 6 0 1.259912 0.705927 -0.298399 3 6 0 1.260172 -0.705169 -0.298556 4 6 0 0.388067 -1.410153 0.505335 5 1 0 1.838450 -1.222264 -1.063792 6 1 0 1.838176 1.223425 -1.063372 7 1 0 0.081622 1.040092 1.479041 8 1 0 0.273527 -2.480588 0.397617 9 1 0 0.272398 2.480775 0.398028 10 1 0 0.082562 -1.040282 1.479140 11 6 0 -1.456359 0.690478 -0.239363 12 1 0 -1.302147 1.242552 -1.158619 13 1 0 -1.975906 1.246694 0.530788 14 6 0 -1.456123 -0.691293 -0.239052 15 1 0 -1.975501 -1.247280 0.531382 16 1 0 -1.301909 -1.243738 -1.158089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379771 0.000000 3 C 2.425638 1.411096 0.000000 4 C 2.820516 2.425674 1.379786 0.000000 5 H 3.391010 2.153707 1.089669 2.145011 0.000000 6 H 2.145007 1.089669 2.153719 3.391075 2.445689 7 H 1.085551 2.158548 2.755861 2.654376 3.830235 8 H 3.894110 3.407531 2.147146 1.081921 2.483562 9 H 1.081918 2.147157 3.407517 3.894126 4.278076 10 H 2.654543 2.755911 2.158534 1.085557 3.095604 11 C 2.114792 2.716956 3.054648 2.892946 3.897953 12 H 2.377357 2.755375 3.331487 3.558428 3.993453 13 H 2.369071 3.383858 3.869080 3.556382 4.815366 14 C 2.893050 3.054929 2.716982 2.114688 3.437490 15 H 3.556248 3.869296 3.384119 2.369317 4.134179 16 H 3.558840 3.332144 2.755560 2.377118 3.141848 6 7 8 9 10 6 H 0.000000 7 H 3.095636 0.000000 8 H 4.278122 3.688020 0.000000 9 H 2.483602 1.811230 4.961363 0.000000 10 H 3.830264 2.080375 1.811254 3.688183 0.000000 11 C 3.437584 2.332494 3.667957 2.569053 2.883932 12 H 3.141826 2.985474 4.332019 2.536836 3.753202 13 H 4.133898 2.274925 4.355492 2.568161 3.219770 14 C 3.898468 2.883435 2.568776 3.668198 2.332708 15 H 4.815783 3.218988 2.568476 4.355368 2.275240 16 H 3.994496 3.752931 2.536142 4.332660 2.985486 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082792 1.818809 0.000000 14 C 1.381772 2.146875 2.149098 0.000000 15 H 2.149062 3.083630 2.493974 1.082795 0.000000 16 H 2.146882 2.486290 3.083639 1.083331 1.818805 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380711 1.409976 0.509755 2 6 0 1.260850 0.704629 -0.284984 3 6 0 1.259670 -0.706467 -0.285117 4 6 0 0.378530 -1.410539 0.509669 5 1 0 1.845350 -1.224172 -1.044287 6 1 0 1.847569 1.221516 -1.043908 7 1 0 0.064473 1.040043 1.480096 8 1 0 0.264024 -2.480859 0.400782 9 1 0 0.267957 2.480503 0.401104 10 1 0 0.063289 -1.040331 1.480238 11 6 0 -1.455903 0.691955 -0.254210 12 1 0 -1.291572 1.243847 -1.171820 13 1 0 -1.982866 1.248720 0.510487 14 6 0 -1.457081 -0.689816 -0.253874 15 1 0 -1.985014 -1.245253 0.511123 16 1 0 -1.293878 -1.242442 -1.171248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991903 3.8661367 2.4556178 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.719440081956 2.664468648100 0.963296477547 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.382660636233 1.331555432796 -0.538541640759 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.380431725086 -1.335028438080 -0.538792822739 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.715318639922 -2.665531869990 0.963134695144 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 17 - 17 3.487206684746 -2.313349138181 -1.973415970569 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 18 - 18 3.491399284114 2.308331606684 -1.972700130937 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 H7 Shell 7 S 6 bf 19 - 19 0.121837138625 1.965396609309 2.796976742253 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.498933292728 -4.688144181319 0.757367721617 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 21 - 21 0.506364650459 4.687470927206 0.757976475096 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.119598700272 -1.965941083774 2.797243508481 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.751257531447 1.307604955470 -0.480386379430 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.440718153992 2.350529959974 -2.214418830594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.747072946310 2.359739386665 0.964680230457 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.753483616024 -1.303564011016 -0.479752764130 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 -3.751132410147 -2.353186580350 0.965883147131 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 -2.445075854855 -2.347875809898 -2.213338286732 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 144.0470736595 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\lh3614\Desktop\ex1\NOV30 HLY ex1 TS opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860196093 A.U. after 2 cycles NFock= 1 Conv=0.26D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.12D-08 Max=2.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.91D-09 Max=6.32D-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 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34937 -0.08935 -0.47056 0.36870 0.04133 2 1PX 0.04139 -0.11782 -0.05602 -0.05843 0.16479 3 1PY -0.09849 0.03991 -0.01108 0.08498 -0.02318 4 1PZ -0.05784 0.03549 0.05755 0.12102 -0.05070 5 2 C 1S 0.42077 -0.30409 -0.28780 -0.26959 0.18324 6 1PX -0.08925 -0.01578 0.08296 -0.14974 0.01615 7 1PY -0.06845 0.06944 -0.20472 0.20405 0.12114 8 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00871 9 3 C 1S 0.42076 -0.30401 0.28787 -0.26961 -0.18320 10 1PX -0.08912 -0.01592 -0.08327 -0.15005 -0.01590 11 1PY 0.06858 -0.06946 -0.20459 -0.20382 0.12117 12 1PZ 0.05900 -0.01161 0.06469 0.17736 -0.00870 13 4 C 1S 0.34935 -0.08925 0.47060 0.36866 -0.04135 14 1PX 0.04153 -0.11787 0.05602 -0.05854 -0.16481 15 1PY 0.09843 -0.03973 -0.01116 -0.08489 -0.02296 16 1PZ -0.05784 0.03547 -0.05757 0.12102 0.05070 17 5 H 1S 0.13872 -0.12362 0.13520 -0.18305 -0.11910 18 6 H 1S 0.13872 -0.12366 -0.13517 -0.18304 0.11914 19 7 H 1S 0.16155 -0.00773 -0.17524 0.23630 -0.03401 20 8 H 1S 0.12145 -0.01626 0.22682 0.21650 0.00735 21 9 H 1S 0.12145 -0.01631 -0.22679 0.21653 -0.00734 22 10 H 1S 0.16154 -0.00772 0.17525 0.23629 0.03397 23 11 C 1S 0.27705 0.50615 -0.11942 -0.12807 -0.40898 24 1PX 0.04588 -0.04496 -0.03288 0.05744 0.03668 25 1PY -0.06289 -0.14398 -0.08513 0.08311 -0.27846 26 1PZ 0.01259 -0.00506 -0.01093 0.06220 0.00324 27 12 H 1S 0.11893 0.19661 -0.08209 -0.05946 -0.27193 28 13 H 1S 0.11322 0.21067 -0.07938 -0.01905 -0.28970 29 14 C 1S 0.27704 0.50618 0.11931 -0.12803 0.40900 30 1PX 0.04599 -0.04471 0.03277 0.05732 -0.03718 31 1PY 0.06282 0.14404 -0.08521 -0.08321 -0.27839 32 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00312 33 15 H 1S 0.11321 0.21069 0.07930 -0.01905 0.28970 34 16 H 1S 0.11892 0.19664 0.08207 -0.05941 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.23980 0.06013 -0.00928 -0.00421 -0.02875 2 1PX -0.14986 0.01582 -0.08309 -0.24097 0.00978 3 1PY 0.11926 0.34623 0.09882 0.04829 -0.04929 4 1PZ 0.25301 -0.15531 0.15875 0.30675 -0.14785 5 2 C 1S -0.28058 0.00136 0.02507 -0.01990 0.01980 6 1PX -0.07061 0.13048 0.20766 0.18621 -0.14044 7 1PY -0.16660 0.29715 -0.03814 -0.28625 -0.05515 8 1PZ 0.11736 -0.23158 -0.13237 -0.16014 0.07092 9 3 C 1S 0.28061 0.00138 0.02504 -0.01990 0.01975 10 1PX 0.07031 0.12997 0.20768 0.18669 -0.14015 11 1PY -0.16665 -0.29734 0.03784 0.28597 0.05535 12 1PZ -0.11744 -0.23167 -0.13231 -0.16014 0.07072 13 4 C 1S -0.23982 0.06009 -0.00919 -0.00425 -0.02881 14 1PX 0.14996 0.01524 -0.08317 -0.24098 0.00974 15 1PY 0.11908 -0.34622 -0.09869 -0.04801 0.04879 16 1PZ -0.25301 -0.15541 0.15885 0.30676 -0.14793 17 5 H 1S 0.25961 0.24392 0.13829 0.04722 -0.10213 18 6 H 1S -0.25960 0.24389 0.13837 0.04720 -0.10231 19 7 H 1S 0.24392 -0.14805 0.10458 0.23685 -0.10522 20 8 H 1S -0.18743 0.26313 0.05774 0.03527 -0.03372 21 9 H 1S 0.18743 0.26314 0.05773 0.03526 -0.03408 22 10 H 1S -0.24392 -0.14808 0.10466 0.23681 -0.10539 23 11 C 1S -0.14383 0.01037 -0.00304 -0.02076 -0.02206 24 1PX 0.03172 -0.00551 -0.20018 0.11007 -0.11519 25 1PY -0.09371 0.09568 0.04495 0.19068 0.56149 26 1PZ 0.04981 -0.13631 0.42614 -0.22203 0.02982 27 12 H 1S -0.12480 0.11914 -0.24208 0.19873 0.17003 28 13 H 1S -0.07764 -0.02117 0.28216 -0.07455 0.25523 29 14 C 1S 0.14381 0.01034 -0.00306 -0.02076 -0.02207 30 1PX -0.03194 -0.00566 -0.20022 0.10974 -0.11617 31 1PY -0.09364 -0.09571 -0.04439 -0.19099 -0.56128 32 1PZ -0.04964 -0.13631 0.42617 -0.22197 0.03003 33 15 H 1S 0.07769 -0.02123 0.28215 -0.07457 0.25519 34 16 H 1S 0.12471 0.11916 -0.24208 0.19875 0.17008 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.05076 -0.00699 0.05269 -0.00576 0.01050 2 1PX -0.08694 0.31278 0.11399 -0.07450 0.10610 3 1PY 0.48476 -0.04671 0.01131 -0.32986 0.05674 4 1PZ -0.11757 0.22650 -0.29453 0.03744 -0.23675 5 2 C 1S -0.06365 0.02312 -0.06558 -0.04694 -0.02031 6 1PX 0.14283 0.28484 -0.25113 -0.04183 -0.14725 7 1PY 0.00395 0.18442 -0.02510 0.38720 0.00562 8 1PZ -0.20119 0.27629 0.20666 -0.19841 0.13749 9 3 C 1S 0.06369 0.02307 0.06557 -0.04697 0.02028 10 1PX -0.14278 0.28453 0.25117 -0.04271 0.14714 11 1PY 0.00416 -0.18495 -0.02571 -0.38709 0.00515 12 1PZ 0.20147 0.27620 -0.20667 -0.19830 -0.13771 13 4 C 1S 0.05073 -0.00704 -0.05267 -0.00573 -0.01051 14 1PX 0.08794 0.31296 -0.11371 -0.07383 -0.10603 15 1PY 0.48464 0.04586 0.01152 0.32998 0.05715 16 1PZ 0.11761 0.22619 0.29476 0.03728 0.23681 17 5 H 1S -0.12701 0.05438 0.27265 0.22239 0.16203 18 6 H 1S 0.12690 0.05445 -0.27254 0.22260 -0.16188 19 7 H 1S -0.18672 0.09135 -0.20037 0.15860 -0.18448 20 8 H 1S -0.34737 -0.08477 -0.05384 -0.26970 -0.06270 21 9 H 1S 0.34731 -0.08498 0.05374 -0.26972 0.06247 22 10 H 1S 0.18665 0.09113 0.20050 0.15842 0.18461 23 11 C 1S -0.02234 0.01007 0.00111 -0.00360 0.00035 24 1PX 0.00012 -0.30324 0.11911 0.16848 -0.15853 25 1PY -0.00322 0.03442 0.00169 0.10848 0.00120 26 1PZ -0.04557 -0.18948 -0.26994 0.04911 0.37572 27 12 H 1S 0.02464 0.09162 0.19988 0.03140 -0.27939 28 13 H 1S -0.03484 0.02507 -0.20547 0.00875 0.28236 29 14 C 1S 0.02234 0.01004 -0.00109 -0.00357 -0.00034 30 1PX -0.00040 -0.30327 -0.11923 0.16821 0.15855 31 1PY -0.00382 -0.03399 0.00200 -0.10876 0.00075 32 1PZ 0.04539 -0.18966 0.26984 0.04935 -0.37572 33 15 H 1S 0.03509 0.02493 0.20549 0.00891 -0.28238 34 16 H 1S -0.02435 0.09179 -0.19981 0.03125 0.27938 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 -0.05770 -0.04421 -0.08128 0.01818 -0.04921 2 1PX 0.46822 0.03329 0.47985 0.03051 0.34798 3 1PY 0.15976 0.03756 0.14423 -0.00638 0.09785 4 1PZ 0.26443 -0.04367 0.28381 0.02171 0.18001 5 2 C 1S -0.00044 0.00637 -0.00424 -0.01677 -0.05368 6 1PX 0.20810 0.34081 -0.22876 -0.34369 -0.30365 7 1PY 0.03517 0.02136 -0.04712 -0.00899 -0.00262 8 1PZ 0.25544 0.29557 -0.20895 -0.29265 -0.29859 9 3 C 1S 0.00050 0.00638 -0.00427 0.01678 0.05367 10 1PX -0.20511 0.34268 -0.22906 0.34349 0.30374 11 1PY 0.03538 -0.02230 0.04756 -0.00958 -0.00319 12 1PZ -0.25283 0.29768 -0.20916 0.29235 0.29852 13 4 C 1S 0.05733 -0.04474 -0.08127 -0.01825 0.04927 14 1PX -0.46770 0.03721 0.47971 -0.02997 -0.34792 15 1PY 0.16025 -0.03897 -0.14506 -0.00647 0.09850 16 1PZ -0.26459 -0.04135 0.28363 -0.02139 -0.17993 17 5 H 1S 0.05370 -0.00686 -0.03354 -0.01102 -0.00103 18 6 H 1S -0.05372 -0.00645 -0.03352 0.01094 0.00101 19 7 H 1S -0.00703 -0.09704 0.01195 0.07275 0.01730 20 8 H 1S -0.04126 0.00889 0.00709 -0.00187 0.02127 21 9 H 1S 0.04134 0.00856 0.00710 0.00184 -0.02127 22 10 H 1S 0.00618 -0.09707 0.01206 -0.07274 -0.01732 23 11 C 1S 0.02590 0.07498 0.04538 -0.07005 0.05844 24 1PX -0.21586 0.47835 0.21440 -0.48715 0.34848 25 1PY 0.02333 0.09951 0.04201 -0.06986 0.05601 26 1PZ -0.10815 0.18630 0.09097 -0.19699 0.14647 27 12 H 1S 0.07576 0.02316 0.04271 0.03127 -0.00193 28 13 H 1S 0.05223 0.00989 0.04854 0.04306 0.00080 29 14 C 1S -0.02525 0.07522 0.04531 0.07012 -0.05847 30 1PX 0.21998 0.47633 0.21376 0.48724 -0.34845 31 1PY 0.02210 -0.10044 -0.04227 -0.07066 0.05656 32 1PZ 0.10976 0.18533 0.09071 0.19707 -0.14646 33 15 H 1S -0.05210 0.01029 0.04855 -0.04302 -0.00081 34 16 H 1S -0.07559 0.02384 0.04278 -0.03126 0.00193 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.03958 -0.14402 0.02916 -0.01882 -0.14538 2 1PX -0.12981 -0.22021 0.00103 -0.00919 -0.10891 3 1PY 0.22603 0.08940 0.00203 0.04000 0.40406 4 1PZ 0.02702 0.31183 0.00551 -0.01828 -0.07993 5 2 C 1S -0.14340 0.07210 0.00628 0.02413 0.24192 6 1PX -0.05668 -0.29668 -0.00667 -0.00118 -0.07213 7 1PY 0.56927 0.06252 -0.03697 0.01738 0.15075 8 1PZ 0.04741 0.29514 -0.00631 0.00462 0.06966 9 3 C 1S 0.14340 0.07220 -0.00617 0.02410 0.24206 10 1PX 0.05764 -0.29671 0.00657 -0.00118 -0.07248 11 1PY 0.56919 -0.06204 -0.03706 -0.01712 -0.15066 12 1PZ -0.04731 0.29523 0.00636 0.00455 0.06974 13 4 C 1S 0.03956 -0.14403 -0.02927 -0.01856 -0.14548 14 1PX 0.13020 -0.22031 -0.00110 -0.00921 -0.10972 15 1PY 0.22582 -0.08912 0.00183 -0.04001 -0.40390 16 1PZ -0.02703 0.31192 -0.00556 -0.01834 -0.07988 17 5 H 1S 0.11077 0.31073 -0.01454 -0.02074 -0.16610 18 6 H 1S -0.11078 0.31075 0.01449 -0.02084 -0.16610 19 7 H 1S 0.07523 -0.20585 -0.01949 0.03869 0.28614 20 8 H 1S 0.24691 0.04558 0.02652 -0.02836 -0.29814 21 9 H 1S -0.24691 0.04556 -0.02664 -0.02814 -0.29819 22 10 H 1S -0.07519 -0.20589 0.01966 0.03862 0.28607 23 11 C 1S -0.01089 0.00311 -0.20526 -0.02434 -0.01627 24 1PX -0.00020 0.01143 -0.06703 0.17241 -0.00052 25 1PY 0.02358 0.00181 0.62747 -0.02351 -0.01616 26 1PZ -0.00049 -0.00454 -0.02742 -0.39919 0.04774 27 12 H 1S -0.00327 -0.00747 -0.16779 -0.36516 0.06340 28 13 H 1S -0.00906 0.00539 -0.16415 0.41295 -0.02798 29 14 C 1S 0.01087 0.00309 0.20508 -0.02555 -0.01620 30 1PX 0.00025 0.01141 0.06921 0.17195 -0.00049 31 1PY 0.02359 -0.00192 0.62752 0.01912 0.01629 32 1PZ 0.00049 -0.00453 0.02462 -0.39941 0.04773 33 15 H 1S 0.00907 0.00535 0.16676 0.41189 -0.02798 34 16 H 1S 0.00329 -0.00749 0.16553 -0.36626 0.06340 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21344 0.16677 0.39962 0.00831 -0.18666 2 1PX -0.23209 -0.01953 -0.04583 0.01076 0.05057 3 1PY 0.03897 -0.11582 0.14269 0.01539 -0.36984 4 1PZ 0.34133 0.15113 0.14481 0.01119 0.00773 5 2 C 1S 0.35235 -0.34024 -0.00631 0.07382 -0.15140 6 1PX -0.24865 -0.13164 0.05826 0.04257 0.07889 7 1PY 0.03140 0.05540 -0.03314 0.00473 0.28443 8 1PZ 0.17393 0.15570 -0.08046 -0.07041 -0.10160 9 3 C 1S -0.35224 0.34017 -0.00615 -0.07380 0.15143 10 1PX 0.24861 0.13168 0.05832 -0.04257 -0.07839 11 1PY 0.03095 0.05526 0.03317 0.00478 0.28451 12 1PZ -0.17389 -0.15567 -0.08055 0.07042 0.10166 13 4 C 1S 0.21336 -0.16686 0.39966 -0.00828 0.18654 14 1PX 0.23197 0.01933 -0.04599 -0.01076 -0.05116 15 1PY 0.03850 -0.11581 -0.14276 0.01535 -0.36969 16 1PZ -0.34137 -0.15130 0.14478 -0.01116 -0.00781 17 5 H 1S 0.04827 -0.39972 -0.05186 0.11430 0.11025 18 6 H 1S -0.04830 0.39981 -0.05173 -0.11430 -0.11028 19 7 H 1S -0.20134 -0.31408 -0.32117 0.00307 0.02471 20 8 H 1S -0.14859 -0.00140 -0.38453 0.00010 -0.43418 21 9 H 1S 0.14848 0.00145 -0.38442 -0.00016 0.43432 22 10 H 1S 0.20141 0.31424 -0.32114 -0.00309 -0.02464 23 11 C 1S -0.00714 0.08906 0.09919 0.47081 -0.02679 24 1PX 0.01918 -0.03852 -0.02243 -0.13194 -0.00494 25 1PY 0.00763 -0.02376 0.06795 -0.03089 0.04028 26 1PZ 0.00281 0.01454 -0.01953 0.06229 0.02911 27 12 H 1S 0.00446 -0.03601 -0.10348 -0.25310 0.01885 28 13 H 1S 0.00307 -0.07172 -0.07825 -0.40772 -0.02323 29 14 C 1S 0.00713 -0.08904 0.09926 -0.47074 0.02681 30 1PX -0.01921 0.03849 -0.02254 0.13192 0.00499 31 1PY 0.00768 -0.02385 -0.06790 -0.03121 0.04024 32 1PZ -0.00269 -0.01452 -0.01961 -0.06233 -0.02911 33 15 H 1S -0.00317 0.07170 -0.07821 0.40770 0.02318 34 16 H 1S -0.00433 0.03598 -0.10360 0.25299 -0.01884 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S 0.09239 0.00153 0.10164 -0.31171 2 1PX 0.12680 0.00450 -0.04626 0.02365 3 1PY 0.14314 -0.02436 -0.01123 0.08965 4 1PZ -0.22866 0.01056 0.05691 -0.17362 5 2 C 1S -0.29816 -0.01262 0.01762 -0.06277 6 1PX -0.06828 0.01044 0.03849 -0.19805 7 1PY -0.24340 0.02369 0.01492 -0.05194 8 1PZ 0.12814 -0.01408 -0.02857 0.26125 9 3 C 1S -0.29823 0.01266 0.01765 0.06275 10 1PX -0.06788 -0.01018 0.03861 0.19789 11 1PY 0.24349 0.02368 -0.01510 -0.05221 12 1PZ 0.12828 0.01392 -0.02879 -0.26126 13 4 C 1S 0.09243 -0.00086 0.10180 0.31162 14 1PX 0.12649 -0.00478 -0.04622 -0.02340 15 1PY -0.14332 -0.02435 0.01141 0.08962 16 1PZ -0.22871 -0.01028 0.05706 0.17359 17 5 H 1S 0.39644 0.01082 -0.05153 -0.28372 18 6 H 1S 0.39632 -0.01105 -0.05129 0.28376 19 7 H 1S 0.17201 -0.01634 -0.12831 0.38446 20 8 H 1S -0.19921 -0.02458 -0.06161 -0.10417 21 9 H 1S -0.19916 0.02410 -0.06163 0.10422 22 10 H 1S 0.17196 0.01561 -0.12855 -0.38433 23 11 C 1S -0.04518 0.10658 -0.35942 0.06487 24 1PX 0.00374 0.16419 0.05151 0.01038 25 1PY -0.03328 -0.00628 -0.27297 0.01626 26 1PZ 0.00752 -0.45104 0.04881 0.00108 27 12 H 1S 0.04576 -0.42530 0.37537 -0.05681 28 13 H 1S 0.04089 0.27202 0.33060 -0.05603 29 14 C 1S -0.04514 -0.10855 -0.35896 -0.06471 30 1PX 0.00383 -0.16387 0.05295 -0.01037 31 1PY 0.03326 -0.00428 0.27288 0.01615 32 1PZ 0.00741 0.45129 0.04618 -0.00112 33 15 H 1S 0.04093 -0.27017 0.33218 0.05587 34 16 H 1S 0.04565 0.42732 0.37308 0.05664 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX -0.03116 0.98522 3 1PY 0.03051 0.00302 1.08814 4 1PZ 0.03544 -0.02442 -0.04791 1.07116 5 2 C 1S 0.29854 0.33384 -0.25635 -0.27033 1.10056 6 1PX -0.36391 0.19679 0.34384 0.51657 0.05281 7 1PY 0.23912 0.30635 -0.06703 -0.18115 0.02895 8 1PZ 0.25175 0.62762 -0.12823 0.07707 -0.03460 9 3 C 1S -0.00277 -0.00240 0.01311 -0.00890 0.28491 10 1PX -0.00709 0.00220 0.01878 -0.01477 0.01698 11 1PY -0.00748 -0.02564 0.01553 0.00070 0.48755 12 1PZ -0.01580 -0.02080 0.00116 -0.01489 0.03093 13 4 C 1S -0.03375 0.04140 0.02942 0.01851 -0.00276 14 1PX 0.04136 -0.22929 -0.07201 -0.12801 -0.00243 15 1PY -0.02949 0.07243 0.02695 0.04471 -0.01311 16 1PZ 0.01849 -0.12794 -0.04445 -0.11513 -0.00891 17 5 H 1S 0.03982 0.05910 -0.02672 -0.01999 -0.01954 18 6 H 1S -0.01270 -0.01420 0.00703 0.02011 0.56720 19 7 H 1S 0.55216 -0.24727 -0.30644 0.70758 0.00167 20 8 H 1S 0.01343 -0.01323 -0.00995 -0.00218 0.04892 21 9 H 1S 0.55288 -0.07209 0.80680 -0.10549 -0.01343 22 10 H 1S 0.00452 -0.00087 -0.01640 0.00242 -0.01653 23 11 C 1S 0.01371 -0.10897 -0.04813 -0.06671 -0.00181 24 1PX 0.13450 -0.39986 -0.14870 -0.22211 -0.00221 25 1PY 0.01931 -0.08545 -0.01713 -0.04975 -0.00068 26 1PZ 0.04802 -0.17383 -0.05781 -0.09434 0.00572 27 12 H 1S 0.00667 -0.01389 -0.00271 -0.01079 0.00072 28 13 H 1S -0.00043 -0.02492 -0.00037 -0.01255 0.00801 29 14 C 1S -0.00427 -0.00868 0.00409 -0.01256 -0.00624 30 1PX -0.03245 0.00870 0.00739 -0.01817 -0.01330 31 1PY 0.00094 0.02249 0.01015 0.01457 0.00013 32 1PZ -0.01399 0.00305 0.00282 -0.00979 -0.00548 33 15 H 1S 0.00896 -0.03438 -0.01413 -0.02080 0.00203 34 16 H 1S 0.00882 -0.03342 -0.01339 -0.01843 0.00161 6 7 8 9 10 6 1PX 1.00959 7 1PY 0.02692 0.99304 8 1PZ -0.00527 -0.02304 1.05068 9 3 C 1S 0.01617 -0.48759 0.03084 1.10057 10 1PX 0.36974 -0.01446 0.24246 0.05276 1.00953 11 1PY 0.01271 -0.64804 0.01622 -0.02903 -0.02695 12 1PZ 0.24236 -0.01682 0.31147 -0.03461 -0.00520 13 4 C 1S -0.00708 0.00749 -0.01581 0.29853 -0.36429 14 1PX 0.00222 0.02567 -0.02078 0.33421 0.19595 15 1PY -0.01874 0.01552 -0.00112 0.25586 -0.34438 16 1PZ -0.01477 -0.00068 -0.01488 -0.27035 0.51675 17 5 H 1S -0.00765 0.01995 -0.01001 0.56720 0.42516 18 6 H 1S 0.42591 0.37977 -0.56402 -0.01954 -0.00767 19 7 H 1S 0.02992 -0.00609 0.00068 -0.01653 -0.03883 20 8 H 1S 0.00302 -0.06705 0.00970 -0.01343 0.01604 21 9 H 1S 0.01603 -0.00253 -0.00266 0.04892 0.00314 22 10 H 1S -0.03879 0.01712 -0.03439 0.00167 0.02993 23 11 C 1S 0.02102 0.00427 0.02368 -0.00625 0.03931 24 1PX -0.00768 0.00049 -0.01320 -0.01329 0.21619 25 1PY 0.02389 0.00597 0.02097 -0.00011 0.02914 26 1PZ 0.00272 0.00784 0.00325 -0.00548 0.08629 27 12 H 1S 0.02822 0.00426 0.02077 0.00161 -0.00247 28 13 H 1S 0.03162 0.00792 0.03353 0.00204 -0.00864 29 14 C 1S 0.03932 0.00575 0.02948 -0.00181 0.02102 30 1PX 0.21611 0.02300 0.17253 -0.00221 -0.00769 31 1PY -0.02947 -0.00577 -0.02475 0.00068 -0.02388 32 1PZ 0.08626 0.01101 0.06740 0.00571 0.00271 33 15 H 1S -0.00865 -0.00211 -0.00719 0.00802 0.03159 34 16 H 1S -0.00247 0.00099 -0.00103 0.00072 0.02825 11 12 13 14 15 11 1PY 0.99313 12 1PZ 0.02304 1.05071 13 4 C 1S -0.23856 0.25175 1.12398 14 1PX -0.30688 0.62773 -0.03120 0.98516 15 1PY -0.06602 0.12723 -0.03047 -0.00284 1.08812 16 1PZ 0.18034 0.07684 0.03544 -0.02434 0.04795 17 5 H 1S -0.38037 -0.56418 -0.01270 -0.01420 -0.00701 18 6 H 1S -0.01994 -0.01000 0.03982 0.05911 0.02664 19 7 H 1S -0.01705 -0.03439 0.00452 -0.00084 0.01641 20 8 H 1S 0.00251 -0.00266 0.55287 -0.07342 -0.80667 21 9 H 1S 0.06704 0.00972 0.01343 -0.01321 0.00997 22 10 H 1S 0.00604 0.00068 0.55216 -0.24652 0.30667 23 11 C 1S -0.00582 0.02947 -0.00427 -0.00869 -0.00407 24 1PX -0.02340 0.17256 -0.03245 0.00863 -0.00737 25 1PY -0.00579 0.02448 -0.00089 -0.02250 0.01020 26 1PZ -0.01117 0.06741 -0.01398 0.00302 -0.00282 27 12 H 1S -0.00098 -0.00104 0.00881 -0.03337 0.01343 28 13 H 1S 0.00213 -0.00718 0.00897 -0.03439 0.01421 29 14 C 1S -0.00431 0.02367 0.01372 -0.10895 0.04834 30 1PX -0.00047 -0.01322 0.13451 -0.39959 0.14936 31 1PY 0.00601 -0.02095 -0.01953 0.08607 -0.01751 32 1PZ -0.00784 0.00324 0.04803 -0.17373 0.05808 33 15 H 1S -0.00798 0.03351 -0.00044 -0.02489 0.00042 34 16 H 1S -0.00432 0.02080 0.00667 -0.01391 0.00273 16 17 18 19 20 16 1PZ 1.07116 17 5 H 1S 0.02011 0.86249 18 6 H 1S -0.02003 -0.01510 0.86250 19 7 H 1S 0.00243 0.00759 0.07759 0.85079 20 8 H 1S -0.10566 -0.01991 -0.01274 0.00060 0.86534 21 9 H 1S -0.00218 -0.01274 -0.01991 -0.00634 0.00219 22 10 H 1S 0.70774 0.07758 0.00759 0.04884 -0.00635 23 11 C 1S -0.01254 0.00346 0.00420 0.00532 0.00903 24 1PX -0.01819 0.00329 0.02528 0.02227 -0.00546 25 1PY -0.01454 0.00006 0.00140 -0.00137 -0.01366 26 1PZ -0.00980 0.00160 0.00860 0.01238 -0.00214 27 12 H 1S -0.01840 0.00308 0.00670 0.00105 -0.00232 28 13 H 1S -0.02080 0.00247 0.00015 0.00611 -0.00197 29 14 C 1S -0.06668 0.00421 0.00346 -0.00851 -0.00498 30 1PX -0.22189 0.02531 0.00329 -0.05383 -0.00256 31 1PY 0.05006 -0.00144 -0.00007 0.00738 -0.00106 32 1PZ -0.09424 0.00860 0.00160 -0.01923 -0.00024 33 15 H 1S -0.01252 0.00014 0.00247 0.00585 0.00680 34 16 H 1S -0.01082 0.00670 0.00308 0.00253 0.00619 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00060 0.85080 23 11 C 1S -0.00498 -0.00851 1.11902 24 1PX -0.00257 -0.05385 -0.01108 1.02283 25 1PY 0.00106 -0.00730 0.05838 -0.00967 1.02277 26 1PZ -0.00026 -0.01925 -0.00610 -0.03903 -0.00810 27 12 H 1S 0.00619 0.00253 0.55445 0.14479 0.39623 28 13 H 1S 0.00681 0.00584 0.55474 -0.38347 0.39909 29 14 C 1S 0.00903 0.00531 0.30557 0.07354 -0.49438 30 1PX -0.00541 0.02225 0.07436 0.66172 0.05070 31 1PY 0.01367 0.00133 0.49427 -0.05284 -0.64642 32 1PZ -0.00214 0.01236 0.03014 0.22475 0.02010 33 15 H 1S -0.00197 0.00610 -0.00971 -0.01900 0.01502 34 16 H 1S -0.00233 0.00104 -0.00745 -0.01683 0.01204 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S -0.69519 0.85614 28 13 H 1S 0.59507 -0.01060 0.86255 29 14 C 1S 0.03040 -0.00744 -0.00971 1.11901 30 1PX 0.22473 -0.01684 -0.01902 -0.01117 1.02287 31 1PY -0.02007 -0.01201 -0.01500 -0.05837 0.00964 32 1PZ 0.19352 0.00266 -0.01895 -0.00606 -0.03899 33 15 H 1S -0.01897 0.07692 -0.02605 0.55474 -0.38414 34 16 H 1S 0.00264 -0.02616 0.07691 0.55445 0.14398 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00821 1.11573 33 15 H 1S -0.39812 0.59530 0.86255 34 16 H 1S -0.39681 -0.69502 -0.01060 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00959 7 1PY 0.00000 0.99304 8 1PZ 0.00000 0.00000 1.05068 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00953 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99313 12 1PZ 0.00000 1.05071 13 4 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98516 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 5 H 1S 0.00000 0.86249 18 6 H 1S 0.00000 0.00000 0.86250 19 7 H 1S 0.00000 0.00000 0.00000 0.85079 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 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 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98522 3 1PY 1.08814 4 1PZ 1.07116 5 2 C 1S 1.10056 6 1PX 1.00959 7 1PY 0.99304 8 1PZ 1.05068 9 3 C 1S 1.10057 10 1PX 1.00953 11 1PY 0.99313 12 1PZ 1.05071 13 4 C 1S 1.12398 14 1PX 0.98516 15 1PY 1.08812 16 1PZ 1.07116 17 5 H 1S 0.86249 18 6 H 1S 0.86250 19 7 H 1S 0.85079 20 8 H 1S 0.86534 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11902 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11571 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268483 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153869 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153931 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268425 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862498 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.850786 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865335 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850797 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280319 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862546 0.000000 0.000000 0.000000 14 C 0.000000 4.280352 0.000000 0.000000 15 H 0.000000 0.000000 0.862550 0.000000 16 H 0.000000 0.000000 0.000000 0.856135 Mulliken charges: 1 1 C -0.268483 2 C -0.153869 3 C -0.153931 4 C -0.268425 5 H 0.137506 6 H 0.137502 7 H 0.149214 8 H 0.134660 9 H 0.134665 10 H 0.149203 11 C -0.280319 12 H 0.143861 13 H 0.137454 14 C -0.280352 15 H 0.137450 16 H 0.143865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015396 2 C -0.016367 3 C -0.016425 4 C 0.015438 11 C 0.000996 14 C 0.000962 APT charges: 1 1 C -0.219830 2 C -0.194278 3 C -0.194451 4 C -0.219700 5 H 0.154278 6 H 0.154277 7 H 0.122228 8 H 0.154936 9 H 0.154944 10 H 0.122225 11 C -0.303728 12 H 0.135700 13 H 0.150706 14 C -0.303811 15 H 0.150704 16 H 0.135726 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057342 2 C -0.040001 3 C -0.040173 4 C 0.057461 11 C -0.017322 14 C -0.017381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0004 Z= 0.1478 Tot= 0.5518 N-N= 1.440470736595D+02 E-N=-2.461440797571D+02 KE=-2.102705565387D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952667 -0.971429 3 O -0.926214 -0.941258 4 O -0.805967 -0.818326 5 O -0.751847 -0.777569 6 O -0.656493 -0.680201 7 O -0.619265 -0.613091 8 O -0.588265 -0.586495 9 O -0.530480 -0.499584 10 O -0.512342 -0.489802 11 O -0.501746 -0.505150 12 O -0.462275 -0.453808 13 O -0.461053 -0.480597 14 O -0.440232 -0.447719 15 O -0.429252 -0.457702 16 O -0.327549 -0.360856 17 O -0.325334 -0.354729 18 V 0.017315 -0.260071 19 V 0.030665 -0.254561 20 V 0.098258 -0.218326 21 V 0.184946 -0.168039 22 V 0.193654 -0.188132 23 V 0.209693 -0.151707 24 V 0.210100 -0.237060 25 V 0.216290 -0.211604 26 V 0.218224 -0.178900 27 V 0.224917 -0.243697 28 V 0.229010 -0.244547 29 V 0.234951 -0.245865 30 V 0.238251 -0.189012 31 V 0.239726 -0.207085 32 V 0.244456 -0.201743 33 V 0.244614 -0.228606 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102705565387D+01 Exact polarizability: 62.760 0.005 67.157 -6.717 0.006 33.557 Approx polarizability: 52.477 0.008 60.151 -7.645 0.006 24.970 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 --- -948.5722 -3.1573 -1.2890 -0.1465 -0.0061 2.2627 Low frequencies --- 4.9576 145.1018 200.5341 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5143964 4.9016722 3.6315206 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 -- -948.5722 145.1017 200.5341 Red. masses -- 6.8313 2.0455 4.7250 Frc consts -- 3.6215 0.0254 0.1120 IR Inten -- 15.7384 0.5781 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 2 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 3 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 4 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.15 -0.10 5 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 6 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 7 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 8 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 9 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 11 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.02 -0.21 -0.09 12 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.17 -0.30 -0.09 13 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 14 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.01 -0.21 0.09 15 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 16 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 -0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.3380 355.0749 406.8782 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6346 1.2542 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 2 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 3 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 4 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 5 1 -0.33 -0.04 -0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 6 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 7 1 0.12 -0.22 0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 8 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 9 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 10 1 0.13 0.22 0.14 0.02 -0.47 0.07 0.29 0.02 0.13 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 12 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 13 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 14 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 15 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 16 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.5083 592.4228 662.0141 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5598 3.2316 5.9901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 3 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 4 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 5 1 -0.25 0.07 -0.22 0.22 -0.05 -0.08 -0.03 0.00 -0.01 6 1 0.25 0.07 0.22 -0.22 -0.04 0.08 -0.03 0.00 -0.01 7 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 8 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 9 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 10 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 11 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.08 -0.08 13 1 0.29 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 14 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 16 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.07 -0.08 10 11 12 A A A Frequencies -- 712.9470 796.7940 863.1655 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7817 0.0022 9.0550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 2 6 0.05 -0.01 0.03 0.07 0.02 0.03 -0.01 0.00 0.00 3 6 0.05 0.01 0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 4 6 0.01 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 5 1 -0.28 0.03 -0.24 0.05 0.01 0.06 0.03 0.00 0.03 6 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 7 1 0.29 0.16 0.18 0.36 0.14 0.20 0.02 -0.01 0.01 8 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 9 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 10 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 11 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 12 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 -0.04 -0.42 -0.26 13 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 0.22 0.42 -0.16 14 6 -0.03 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.03 15 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 0.22 -0.42 -0.16 16 1 0.01 0.02 -0.02 0.03 -0.02 0.03 -0.04 0.42 -0.26 13 14 15 A A A Frequencies -- 898.0088 924.2155 927.0593 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8775 26.7941 0.8785 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 3 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 4 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 5 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 6 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 7 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 8 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 9 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 0.01 -0.07 -0.09 -0.02 -0.03 0.46 0.02 0.13 13 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 16 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.6886 973.5429 1035.6150 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4546 2.0752 0.7628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 2 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 3 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 4 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 6 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 7 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 8 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 10 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 11 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 13 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 14 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 16 1 -0.21 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8388 1092.3025 1092.6806 Red. masses -- 1.4826 1.2134 1.3314 Frc consts -- 0.9591 0.8530 0.9366 IR Inten -- 10.1519 111.4736 2.0346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 -0.06 -0.02 -0.05 0.06 0.03 0.04 2 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 -0.01 -0.02 0.00 3 6 0.01 -0.06 -0.07 0.00 0.02 0.02 0.01 -0.02 0.00 4 6 0.01 0.10 0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.04 5 1 0.04 -0.20 0.06 0.00 0.06 0.00 0.00 -0.08 0.04 6 1 -0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 -0.08 -0.04 7 1 0.15 -0.31 -0.10 0.34 0.05 0.11 -0.32 -0.13 -0.15 8 1 0.39 0.05 -0.28 0.25 -0.04 0.15 0.33 -0.03 0.10 9 1 -0.39 0.05 0.28 0.26 0.04 0.15 -0.32 -0.03 -0.09 10 1 -0.15 -0.31 0.10 0.32 -0.05 0.11 0.33 -0.14 0.15 11 6 -0.03 0.00 -0.01 -0.05 -0.01 -0.02 0.09 0.01 0.02 12 1 0.20 0.04 0.05 0.37 0.08 0.11 -0.34 -0.01 -0.07 13 1 0.13 0.02 0.08 0.31 0.08 0.16 -0.26 -0.09 -0.13 14 6 0.03 0.00 0.01 -0.04 0.01 -0.02 -0.09 0.01 -0.02 15 1 -0.13 0.02 -0.08 0.30 -0.07 0.16 0.27 -0.09 0.14 16 1 -0.20 0.04 -0.05 0.36 -0.08 0.11 0.35 -0.01 0.07 22 23 24 A A A Frequencies -- 1132.4263 1176.4508 1247.8482 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3242 3.2345 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 2 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 4 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 5 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 7 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 8 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 9 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 10 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 13 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 16 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0774 1306.1314 1324.1644 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1911 0.3230 23.8755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 7 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 8 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 9 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 10 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 13 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.29 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 16 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2325 1388.7045 1443.9632 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6772 15.5368 1.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 0.03 0.08 0.06 2 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 0.05 -0.21 -0.04 3 6 -0.02 -0.03 0.03 0.07 -0.12 -0.07 0.05 0.21 -0.04 4 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 5 1 0.06 0.17 -0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 6 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 7 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 8 1 0.26 -0.01 -0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 9 1 -0.26 0.00 0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 10 1 0.15 0.44 -0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 11 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.26 -0.03 12 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 0.30 -0.06 -0.12 13 1 0.00 0.00 0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 14 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 15 1 0.00 0.00 -0.01 0.05 0.02 0.08 0.14 0.04 0.31 16 1 0.00 -0.02 0.01 0.08 0.03 -0.02 0.30 0.05 -0.12 31 32 33 A A A Frequencies -- 1605.8662 1609.6761 2704.6836 Red. masses -- 8.9515 7.0476 1.0872 Frc consts -- 13.6008 10.7590 4.6859 IR Inten -- 1.6019 0.1673 0.7439 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 -0.13 0.20 -0.19 -0.20 0.00 0.01 -0.01 2 6 -0.14 0.35 0.12 -0.25 0.21 0.23 0.00 0.00 0.00 3 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 4 6 0.12 0.15 -0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 5 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 6 1 0.01 0.03 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 7 1 0.11 0.13 -0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 8 1 0.05 0.09 -0.04 0.02 -0.16 -0.09 -0.01 -0.08 0.00 9 1 0.05 -0.09 -0.05 -0.02 -0.16 0.09 0.01 -0.08 0.00 10 1 0.11 -0.14 -0.02 -0.09 0.16 0.09 0.05 -0.05 -0.14 11 6 0.01 0.39 0.00 0.01 0.01 0.01 -0.02 0.00 0.05 12 1 0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 13 1 -0.11 0.00 0.18 -0.06 -0.03 -0.02 0.24 -0.27 -0.33 14 6 0.01 -0.39 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 15 1 -0.11 0.01 0.18 0.05 -0.03 0.02 -0.24 -0.27 0.33 16 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 34 35 36 A A A Frequencies -- 2708.7062 2711.7480 2735.8089 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4387 10.0209 86.9655 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 6 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 7 1 -0.18 -0.16 0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 8 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 9 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 10 1 -0.18 0.16 0.53 0.16 -0.16 -0.49 -0.01 0.01 0.03 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.00 0.02 -0.02 -0.02 -0.07 0.10 -0.06 -0.27 0.39 13 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 16 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 37 38 39 A A A Frequencies -- 2752.0801 2758.4298 2762.5913 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8959 90.7334 28.1238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 2 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 3 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 4 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 5 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 6 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 7 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 8 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 9 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 10 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 12 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 13 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 15 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7508 2771.6701 2774.1309 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1117 24.7781 140.9668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 2 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 5 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 6 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 7 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 8 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 9 1 0.01 -0.10 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 10 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 11 6 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 12 1 0.03 0.10 -0.17 -0.04 -0.12 0.20 0.07 0.22 -0.37 13 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 14 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 15 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 16 1 0.03 -0.10 -0.16 -0.04 0.12 0.20 -0.07 0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24395 466.80740 734.94386 X 0.99964 0.00035 -0.02686 Y -0.00035 1.00000 0.00002 Z 0.02686 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39919 3.86614 2.45562 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.1 (Joules/Mol) 81.09370 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.77 288.52 391.83 510.87 585.41 (Kelvin) 672.64 852.36 952.49 1025.77 1146.41 1241.90 1292.03 1329.74 1333.83 1373.58 1400.71 1490.02 1507.60 1571.58 1572.12 1629.31 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.03 2077.54 2310.48 2315.96 3891.43 3897.22 3901.60 3936.21 3959.62 3968.76 3974.75 3976.42 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 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 0.128992D-45 -45.889438 -105.664336 Total V=0 0.356935D+14 13.552589 31.205989 Vib (Bot) 0.328625D-58 -58.483299 -134.662772 Vib (Bot) 1 0.139937D+01 0.145933 0.336023 Vib (Bot) 2 0.994118D+00 -0.002562 -0.005899 Vib (Bot) 3 0.708790D+00 -0.149482 -0.344196 Vib (Bot) 4 0.517888D+00 -0.285764 -0.657997 Vib (Bot) 5 0.435842D+00 -0.360671 -0.830476 Vib (Bot) 6 0.361551D+00 -0.441831 -1.017353 Vib (Bot) 7 0.254012D+00 -0.595146 -1.370375 Vib (V=0) 0.909343D+01 0.958728 2.207552 Vib (V=0) 1 0.198602D+01 0.297983 0.686130 Vib (V=0) 2 0.161278D+01 0.207574 0.477957 Vib (V=0) 3 0.136740D+01 0.135896 0.312911 Vib (V=0) 4 0.121987D+01 0.086312 0.198741 Vib (V=0) 5 0.116329D+01 0.065689 0.151255 Vib (V=0) 6 0.111702D+01 0.048063 0.110668 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134296D+06 5.128063 11.807802 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020976 -0.000009524 -0.000005730 2 6 -0.000019141 0.000027214 0.000011308 3 6 -0.000018692 -0.000033599 0.000014021 4 6 0.000024896 0.000010258 -0.000010871 5 1 0.000003251 -0.000001714 0.000003205 6 1 0.000000600 0.000001194 0.000000952 7 1 0.000014901 0.000002732 0.000011666 8 1 0.000000669 0.000000688 -0.000000337 9 1 -0.000000729 -0.000001838 -0.000004976 10 1 0.000004130 -0.000000684 0.000002561 11 6 -0.000004549 -0.000029305 -0.000005589 12 1 -0.000006110 0.000001974 0.000000388 13 1 -0.000010848 -0.000002297 -0.000005535 14 6 -0.000000869 0.000036062 -0.000007797 15 1 -0.000001359 -0.000001125 -0.000002439 16 1 -0.000007126 -0.000000034 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036062 RMS 0.000012324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029789 RMS 0.000005545 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 --- -0.09127 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08286 0.09889 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39937 0.54360 Eigenvalues --- 0.55800 0.63930 Eigenvectors required to have negative eigenvalues: R11 R4 D20 D23 D1 1 0.56913 0.51739 0.21228 0.19266 -0.17148 A17 R5 R17 D2 R7 1 0.16756 0.15589 -0.15366 -0.15360 -0.13786 Angle between quadratic step and forces= 74.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021251 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 -0.00002 0.00000 -0.00001 -0.00001 2.60738 R2 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R3 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R4 3.99638 0.00001 0.00000 -0.00012 -0.00012 3.99626 R5 2.66658 0.00002 0.00000 0.00002 0.00002 2.66661 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.60742 -0.00003 0.00000 -0.00004 -0.00004 2.60738 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 3.99618 0.00001 0.00000 0.00008 0.00008 3.99626 R12 4.40777 0.00001 0.00000 0.00061 0.00061 4.40839 R13 4.29899 0.00001 0.00000 0.00088 0.00088 4.29987 R14 4.40818 0.00000 0.00000 0.00021 0.00021 4.40839 R15 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R17 2.61117 -0.00003 0.00000 -0.00003 -0.00003 2.61114 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 2.12525 0.00000 0.00000 -0.00005 -0.00005 2.12521 A2 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A3 1.74400 0.00000 0.00000 0.00001 0.00001 1.74401 A4 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A5 1.78151 0.00000 0.00000 -0.00017 -0.00017 1.78134 A6 2.10683 0.00000 0.00000 0.00002 0.00002 2.10684 A7 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A9 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A10 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A12 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A13 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A14 1.74410 0.00000 0.00000 -0.00009 -0.00009 1.74401 A15 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A16 1.78130 0.00000 0.00000 0.00004 0.00004 1.78134 A17 1.42016 0.00000 0.00000 -0.00021 -0.00021 1.41994 A18 1.57208 0.00000 0.00000 0.00001 0.00001 1.57209 A19 1.56375 0.00000 0.00000 0.00026 0.00026 1.56401 A20 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A21 2.04306 0.00000 0.00000 -0.00009 -0.00009 2.04297 A22 1.72097 0.00000 0.00000 0.00016 0.00016 1.72113 A23 1.99332 0.00000 0.00000 -0.00008 -0.00008 1.99325 A24 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A25 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A26 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A27 1.56410 0.00000 0.00000 -0.00009 -0.00009 1.56401 A28 1.57193 0.00000 0.00000 0.00016 0.00016 1.57209 A29 1.72125 0.00000 0.00000 -0.00012 -0.00012 1.72113 A30 1.28230 0.00000 0.00000 0.00005 0.00005 1.28235 A31 2.04280 0.00000 0.00000 0.00016 0.00016 2.04296 A32 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A33 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A34 1.99331 0.00000 0.00000 -0.00006 -0.00006 1.99325 D1 0.58393 0.00000 0.00000 0.00032 0.00032 0.58425 D2 -2.73986 0.00000 0.00000 0.00033 0.00033 -2.73953 D3 -2.97168 0.00000 0.00000 0.00009 0.00009 -2.97159 D4 -0.01229 0.00000 0.00000 0.00010 0.00010 -0.01219 D5 -1.04056 0.00000 0.00000 -0.00013 -0.00013 -1.04069 D6 1.91884 0.00000 0.00000 -0.00012 -0.00012 1.91871 D7 -2.14205 0.00000 0.00000 -0.00009 -0.00009 -2.14214 D8 1.38480 0.00000 0.00000 0.00013 0.00013 1.38493 D9 -1.23517 0.00000 0.00000 -0.00033 -0.00033 -1.23549 D10 3.05469 0.00000 0.00000 -0.00025 -0.00025 3.05445 D11 0.90913 0.00000 0.00000 -0.00030 -0.00030 0.90882 D12 0.94397 0.00000 0.00000 -0.00043 -0.00043 0.94354 D13 -1.04935 0.00000 0.00000 -0.00036 -0.00036 -1.04971 D14 3.08826 0.00000 0.00000 -0.00041 -0.00041 3.08785 D15 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D16 2.96237 0.00000 0.00000 0.00025 0.00025 2.96261 D17 -2.96282 0.00000 0.00000 0.00020 0.00020 -2.96261 D18 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D19 2.97169 0.00000 0.00000 -0.00009 -0.00009 2.97159 D20 -0.58414 0.00000 0.00000 -0.00011 -0.00011 -0.58425 D21 1.04077 0.00000 0.00000 -0.00008 -0.00008 1.04069 D22 0.01232 0.00000 0.00000 -0.00013 -0.00013 0.01219 D23 2.73968 0.00000 0.00000 -0.00015 -0.00015 2.73953 D24 -1.91860 0.00000 0.00000 -0.00011 -0.00011 -1.91871 D25 -0.90847 0.00000 0.00000 -0.00035 -0.00035 -0.90882 D26 -3.05412 0.00000 0.00000 -0.00033 -0.00033 -3.05445 D27 1.23576 0.00000 0.00000 -0.00027 -0.00027 1.23549 D28 -3.08752 0.00000 0.00000 -0.00033 -0.00033 -3.08785 D29 1.05002 0.00000 0.00000 -0.00031 -0.00031 1.04971 D30 -0.94329 0.00000 0.00000 -0.00025 -0.00025 -0.94354 D31 -2.15266 0.00000 0.00000 -0.00038 -0.00038 -2.15304 D32 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D33 0.45647 0.00000 0.00000 0.00031 0.00031 0.45678 D34 1.78013 0.00000 0.00000 0.00030 0.00030 1.78043 D35 -1.78866 0.00000 0.00000 0.00019 0.00019 -1.78847 D36 -0.45716 0.00000 0.00000 0.00039 0.00039 -0.45678 D37 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D38 1.32336 0.00000 0.00000 0.00029 0.00029 1.32365 D39 -2.24542 0.00000 0.00000 0.00017 0.00017 -2.24525 D40 1.78805 0.00000 0.00000 0.00042 0.00042 1.78847 D41 2.24492 0.00000 0.00000 0.00033 0.00033 2.24525 D42 -2.71461 0.00000 0.00000 0.00032 0.00032 -2.71429 D43 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D44 -1.78053 0.00000 0.00000 0.00010 0.00010 -1.78043 D45 -1.32366 0.00000 0.00000 0.00001 0.00001 -1.32365 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 2.71440 0.00000 0.00000 -0.00012 -0.00012 2.71429 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.641453D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R12 R(7,11) 2.3325 -DE/DX = 0.0 ! ! R13 R(7,13) 2.2749 -DE/DX = 0.0 ! ! R14 R(10,14) 2.3327 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.768 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.9613 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.9238 -DE/DX = 0.0 ! ! A4 A(7,1,9) 113.3656 -DE/DX = 0.0 ! ! A5 A(9,1,11) 102.0732 -DE/DX = 0.0 ! ! A6 A(1,2,3) 120.7123 -DE/DX = 0.0 ! ! A7 A(1,2,6) 120.1413 -DE/DX = 0.0 ! ! A8 A(3,2,6) 118.3422 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.7142 -DE/DX = 0.0 ! ! A10 A(2,3,5) 118.3411 -DE/DX = 0.0 ! ! A11 A(4,3,5) 120.1403 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.9587 -DE/DX = 0.0 ! ! A13 A(3,4,10) 121.7649 -DE/DX = 0.0 ! ! A14 A(3,4,14) 99.9295 -DE/DX = 0.0 ! ! A15 A(8,4,10) 113.3671 -DE/DX = 0.0 ! ! A16 A(8,4,14) 102.0612 -DE/DX = 0.0 ! ! A17 A(1,7,13) 81.3691 -DE/DX = 0.0 ! ! A18 A(1,11,12) 90.0735 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.5961 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8876 -DE/DX = 0.0 ! ! A21 A(7,11,12) 117.0585 -DE/DX = 0.0 ! ! A22 A(7,11,14) 98.6043 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.209 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6489 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9045 -DE/DX = 0.0 ! ! A26 A(4,14,11) 109.8869 -DE/DX = 0.0 ! ! A27 A(4,14,15) 89.616 -DE/DX = 0.0 ! ! A28 A(4,14,16) 90.0647 -DE/DX = 0.0 ! ! A29 A(10,14,11) 98.6203 -DE/DX = 0.0 ! ! A30 A(10,14,15) 73.4705 -DE/DX = 0.0 ! ! A31 A(10,14,16) 117.0438 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9007 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6494 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2081 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 33.4567 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -156.9824 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -170.265 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -0.7041 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -59.6195 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 109.9414 -DE/DX = 0.0 ! ! D7 D(2,1,7,13) -122.7302 -DE/DX = 0.0 ! ! D8 D(9,1,7,13) 79.3431 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -70.7698 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 175.0211 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) 52.089 -DE/DX = 0.0 ! ! D12 D(9,1,11,12) 54.0857 -DE/DX = 0.0 ! ! D13 D(9,1,11,13) -60.1234 -DE/DX = 0.0 ! ! D14 D(9,1,11,14) 176.9445 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0122 -DE/DX = 0.0 ! ! D16 D(1,2,3,5) 169.7311 -DE/DX = 0.0 ! ! D17 D(6,2,3,4) -169.757 -DE/DX = 0.0 ! ! D18 D(6,2,3,5) -0.0137 -DE/DX = 0.0 ! ! D19 D(2,3,4,8) 170.2651 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) -33.4687 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 59.6316 -DE/DX = 0.0 ! ! D22 D(5,3,4,8) 0.7058 -DE/DX = 0.0 ! ! D23 D(5,3,4,10) 156.9719 -DE/DX = 0.0 ! ! D24 D(5,3,4,14) -109.9277 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) -52.0516 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) -174.988 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) 70.8038 -DE/DX = 0.0 ! ! D28 D(8,4,14,11) -176.9021 -DE/DX = 0.0 ! ! D29 D(8,4,14,15) 60.1615 -DE/DX = 0.0 ! ! D30 D(8,4,14,16) -54.0467 -DE/DX = 0.0 ! ! D31 D(1,7,11,13) -123.3383 -DE/DX = 0.0 ! ! D32 D(1,11,14,4) -0.023 -DE/DX = 0.0 ! ! D33 D(1,11,14,10) 26.1537 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 101.9937 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -102.4824 -DE/DX = 0.0 ! ! D36 D(7,11,14,4) -26.1936 -DE/DX = 0.0 ! ! D37 D(7,11,14,10) -0.017 -DE/DX = 0.0 ! ! D38 D(7,11,14,15) 75.8231 -DE/DX = 0.0 ! ! D39 D(7,11,14,16) -128.653 -DE/DX = 0.0 ! ! D40 D(12,11,14,4) 102.4478 -DE/DX = 0.0 ! ! D41 D(12,11,14,10) 128.6244 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5355 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0116 -DE/DX = 0.0 ! ! D44 D(13,11,14,4) -102.0167 -DE/DX = 0.0 ! ! D45 D(13,11,14,10) -75.84 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RPM6|ZDO|C6H10|LH3614|30-Nov-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||NOV3 0 HLY ex1 TS opt PM6||0,1|C,0.3873697717,1.4103627159,0.5054713105|C,1 .259912198,0.7059267367,-0.2983989408|C,1.2601717802,-0.7051691391,-0. 298556492|C,0.3880670953,-1.4101528351,0.5053346184|H,1.8384504609,-1. 2222641264,-1.0637918039|H,1.8381764483,1.2234249734,-1.063372129|H,0. 0816215417,1.0400919722,1.4790408315|H,0.2735269137,-2.4805878306,0.39 761656|H,0.2723981964,2.4807754249,0.3980275414|H,0.082562107,-1.04028 24613,1.4791398985|C,-1.4563587608,0.6904784774,-0.2393634228|H,-1.302 1468851,1.2425523656,-1.1586193534|H,-1.9759057657,1.2466938517,0.5307 88203|C,-1.456122745,-0.691293115,-0.2390520333|H,-1.9755014543,-1.247 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 30 14:34:10 2016.