Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8520. 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 28-Nov-2016 ****************************************** %chk=D:\Transition State Computational Experiment\Exercise\Exercise 1\TS identif ication PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine,pop=full gfprint, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.47248 1.41091 0.51336 C 0.36015 -1.43496 0.51576 C 1.22473 -0.76332 -0.29052 C 1.2805 0.67219 -0.2921 H 0.3992 2.48595 0.41645 H 0.20663 -2.50208 0.42277 H 1.77784 -1.28289 -1.073 H 1.87229 1.14534 -1.07584 H 0.07303 1.03649 1.45012 H -0.00503 -1.02921 1.4538 C -1.46649 0.73041 -0.25428 C -1.51335 -0.62814 -0.25328 H -1.91144 1.32059 0.53647 H -2.00353 -1.18398 0.53607 H -1.2333 1.29238 -1.15014 H -1.32381 -1.20507 -1.15029 Add virtual bond connecting atoms C11 and C1 Dist= 4.15D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.38D+00. Add virtual bond connecting atoms C12 and C2 Dist= 4.12D+00. Add virtual bond connecting atoms C12 and H10 Dist= 4.37D+00. Add virtual bond connecting atoms H13 and H9 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3592 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.085 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1936 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3597 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0821 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0853 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.18 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4366 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.09 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3171 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.2031 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.313 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3594 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0824 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0829 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 121.8202 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 122.8835 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 98.5972 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 113.2849 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 102.5354 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.7617 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 122.8071 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 98.8854 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 113.2794 calculate D2E/DX2 analytically ! ! A10 A(6,2,12) 102.2823 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 121.2609 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 120.8566 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 117.1174 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 121.2901 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 120.856 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 117.1023 calculate D2E/DX2 analytically ! ! A17 A(1,9,13) 85.9328 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 109.8919 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 86.4771 calculate D2E/DX2 analytically ! ! A20 A(1,11,15) 86.455 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 98.8809 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 113.3836 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 122.0206 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 121.7802 calculate D2E/DX2 analytically ! ! A25 A(13,11,15) 114.1994 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 109.9086 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 86.6688 calculate D2E/DX2 analytically ! ! A28 A(2,12,16) 86.8261 calculate D2E/DX2 analytically ! ! A29 A(10,12,11) 98.7058 calculate D2E/DX2 analytically ! ! A30 A(10,12,14) 70.619 calculate D2E/DX2 analytically ! ! A31 A(10,12,16) 113.8724 calculate D2E/DX2 analytically ! ! A32 A(11,12,14) 121.9517 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 121.7114 calculate D2E/DX2 analytically ! ! A34 A(14,12,16) 114.1734 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -170.6909 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.9105 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 26.5324 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -163.6873 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,3) -60.0721 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,8) 109.7083 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,13) -118.3938 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,13) 77.5029 calculate D2E/DX2 analytically ! ! D9 D(4,1,11,12) 51.9455 calculate D2E/DX2 analytically ! ! D10 D(4,1,11,13) 174.8103 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,15) -70.6521 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,12) 177.3879 calculate D2E/DX2 analytically ! ! D13 D(5,1,11,13) -59.7473 calculate D2E/DX2 analytically ! ! D14 D(5,1,11,15) 54.7903 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 170.9006 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,7) 1.2093 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,4) -26.9 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,7) 163.4087 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,4) 60.4119 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,7) -109.2794 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,11) -52.2569 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,14) -175.1255 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,16) 70.415 calculate D2E/DX2 analytically ! ! D24 D(6,2,12,11) -177.6581 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,14) 59.4733 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,16) -54.9862 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,1) 0.0866 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,8) -170.0618 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 170.1479 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -0.0005 calculate D2E/DX2 analytically ! ! D31 D(1,9,11,13) -122.7282 calculate D2E/DX2 analytically ! ! D32 D(1,11,12,2) 0.1552 calculate D2E/DX2 analytically ! ! D33 D(1,11,12,10) 26.4257 calculate D2E/DX2 analytically ! ! D34 D(1,11,12,14) 98.9587 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,16) -98.7359 calculate D2E/DX2 analytically ! ! D36 D(9,11,12,2) -26.1073 calculate D2E/DX2 analytically ! ! D37 D(9,11,12,10) 0.1631 calculate D2E/DX2 analytically ! ! D38 D(9,11,12,14) 72.6962 calculate D2E/DX2 analytically ! ! D39 D(9,11,12,16) -124.9984 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,2) -98.4259 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,10) -72.1554 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,14) 0.3776 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) 162.683 calculate D2E/DX2 analytically ! ! D44 D(15,11,12,2) 98.598 calculate D2E/DX2 analytically ! ! D45 D(15,11,12,10) 124.8684 calculate D2E/DX2 analytically ! ! D46 D(15,11,12,14) -162.5986 calculate D2E/DX2 analytically ! ! D47 D(15,11,12,16) -0.2931 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 0.472477 1.410914 0.513359 2 6 0 0.360154 -1.434964 0.515762 3 6 0 1.224733 -0.763324 -0.290523 4 6 0 1.280495 0.672185 -0.292103 5 1 0 0.399197 2.485952 0.416450 6 1 0 0.206625 -2.502080 0.422769 7 1 0 1.777836 -1.282893 -1.072998 8 1 0 1.872293 1.145342 -1.075838 9 1 0 0.073026 1.036487 1.450116 10 1 0 -0.005028 -1.029209 1.453804 11 6 0 -1.466491 0.730405 -0.254283 12 6 0 -1.513347 -0.628138 -0.253280 13 1 0 -1.911441 1.320591 0.536470 14 1 0 -2.003529 -1.183977 0.536073 15 1 0 -1.233297 1.292384 -1.150142 16 1 0 -1.323808 -1.205070 -1.150291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.848095 0.000000 3 C 2.437094 1.359666 0.000000 4 C 1.359185 2.437160 1.436592 0.000000 5 H 1.081882 3.922368 3.426239 2.137401 0.000000 6 H 3.923061 1.082107 2.137429 3.426397 4.991752 7 H 3.387785 2.134738 1.090019 2.163209 4.280572 8 H 2.134376 3.387880 2.163113 1.090111 2.488809 9 H 1.085021 2.657730 2.756007 2.150819 1.809918 10 H 2.658317 1.085319 2.150740 2.755994 3.687256 11 C 2.193619 2.935715 3.078186 2.747863 2.648135 12 C 2.947705 2.180000 2.741668 3.081866 3.715363 13 H 2.385740 3.571226 3.855153 3.360866 2.590660 14 H 3.586723 2.377058 3.358852 3.862127 4.388141 15 H 2.385571 3.571099 3.317649 2.727641 2.558095 16 H 3.582980 2.379981 2.725693 3.323096 4.364295 6 7 8 9 10 6 H 0.000000 7 H 2.488461 0.000000 8 H 4.280649 2.430073 0.000000 9 H 3.687105 3.827794 3.103169 0.000000 10 H 1.810298 3.102852 3.827805 2.067173 0.000000 11 C 3.702253 3.905038 3.463323 2.317062 2.854764 12 C 2.631920 3.454349 3.909526 2.861663 2.313011 13 H 4.371721 4.793671 4.116660 2.203083 3.161878 14 H 2.575852 4.110671 4.800623 3.174589 2.204584 15 H 4.352629 3.962944 3.109957 2.921182 3.698510 16 H 2.549309 3.103583 3.968002 3.706459 2.924281 11 12 13 14 15 11 C 0.000000 12 C 1.359351 0.000000 13 H 1.082400 2.140030 0.000000 14 H 2.139610 1.082734 2.506260 0.000000 15 H 1.082942 2.138035 1.818058 3.093371 0.000000 16 H 2.137581 1.083238 3.093451 1.818320 2.499094 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 -0.472479 -1.410914 0.513359 2 6 0 -0.360152 1.434964 0.515762 3 6 0 -1.224732 0.763325 -0.290523 4 6 0 -1.280496 -0.672184 -0.292103 5 1 0 -0.399200 -2.485952 0.416450 6 1 0 -0.206622 2.502080 0.422769 7 1 0 -1.777835 1.282895 -1.072998 8 1 0 -1.872294 -1.145340 -1.075838 9 1 0 -0.073027 -1.036487 1.450116 10 1 0 0.005029 1.029209 1.453804 11 6 0 1.466490 -0.730407 -0.254283 12 6 0 1.513348 0.628136 -0.253280 13 1 0 1.911440 -1.320593 0.536470 14 1 0 2.003530 1.183975 0.536073 15 1 0 1.233296 -1.292385 -1.150142 16 1 0 1.323809 1.205068 -1.150291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3505829 3.7936619 2.4144641 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.892854996100 -2.666240304047 0.970107712447 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.680589514866 2.711689495709 0.974648724344 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 -2.314408407518 1.442475589601 -0.549009110709 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.419786228043 -1.270243168578 -0.551994877999 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 -0.754378045776 -4.697767855138 0.786976242635 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 -0.390459586785 4.728246176298 0.798917422069 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 -3.359620546859 2.424319828697 -2.027672566539 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 -3.538123333822 -2.164379115984 -2.033039388756 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 -0.138001243075 -1.958676627568 2.740321895511 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 0.009503630727 1.944922927896 2.747291205489 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 2.771264884727 -1.380268596244 -0.480525435654 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 C12 Shell 12 SP 6 bf 27 - 30 2.859812648188 1.187005518457 -0.478630040342 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.612097330373 -2.495559406279 1.013781173104 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.786123510967 2.237388008108 1.013030951829 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.330590948931 -2.442254525647 -2.173453599334 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 2.501637016983 2.277249380230 -2.173735168528 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 143.7520770736 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) = 0.109660212879 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 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=3.39D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=2.15D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.75D-03 Max=4.13D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.10D-03 Max=7.75D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.19D-04 Max=7.12D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.77D-05 Max=1.17D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.89D-06 Max=3.67D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=9.80D-07 Max=8.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.73D-07 Max=8.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=2.56D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 50.97 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 -- -1.05912 -0.95698 -0.93259 -0.80524 -0.75243 Alpha occ. eigenvalues -- -0.65964 -0.62063 -0.58885 -0.53577 -0.51469 Alpha occ. eigenvalues -- -0.50670 -0.46097 -0.45644 -0.43942 -0.42887 Alpha occ. eigenvalues -- -0.33377 -0.33204 Alpha virt. eigenvalues -- 0.01654 0.03683 0.09357 0.17794 0.19504 Alpha virt. eigenvalues -- 0.20996 0.21474 0.21683 0.21972 0.22225 Alpha virt. eigenvalues -- 0.22875 0.23633 0.23684 0.23894 0.24612 Alpha virt. eigenvalues -- 0.24617 0.24907 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05912 -0.95698 -0.93259 -0.80524 -0.75243 1 1 C 1S 0.35066 -0.11336 -0.46939 0.36279 0.03006 2 1PX -0.03650 0.10911 0.05685 0.06532 -0.15556 3 1PY 0.10133 -0.04654 0.00181 -0.08888 0.03118 4 1PZ -0.06064 0.04202 0.06447 0.12206 -0.06119 5 2 C 1S 0.35296 -0.09754 0.47172 0.36146 -0.03337 6 1PX -0.04392 0.11198 -0.05998 0.07268 0.15811 7 1PY -0.09794 0.03782 0.00609 0.08349 0.02001 8 1PZ -0.06102 0.03961 -0.06524 0.12305 0.05870 9 3 C 1S 0.41789 -0.29225 0.30233 -0.27897 -0.17548 10 1PX 0.08678 0.01480 0.09131 0.15598 0.01336 11 1PY -0.06260 0.06181 0.20275 0.19728 -0.11408 12 1PZ 0.06294 -0.01508 0.06978 0.18249 -0.00855 13 4 C 1S 0.41710 -0.30154 -0.29500 -0.27712 0.17766 14 1PX 0.09081 0.00728 -0.07578 0.14025 -0.02417 15 1PY 0.05615 -0.05617 0.21086 -0.21044 -0.11152 16 1PZ 0.06291 -0.01741 -0.06921 0.18234 0.00519 17 5 H 1S 0.12079 -0.02684 -0.22166 0.21540 -0.01325 18 6 H 1S 0.12194 -0.01939 0.22237 0.21494 0.01248 19 7 H 1S 0.13845 -0.11820 0.13785 -0.19300 -0.11240 20 8 H 1S 0.13812 -0.12233 -0.13467 -0.19201 0.11501 21 9 H 1S 0.16312 -0.01269 -0.17203 0.23455 -0.04906 22 10 H 1S 0.16402 -0.00693 0.17175 0.23442 0.04539 23 11 C 1S 0.27666 0.50937 -0.11494 -0.12132 -0.40827 24 1PX -0.04199 0.04259 0.03088 -0.05023 -0.01509 25 1PY 0.06715 0.15119 0.07378 -0.07646 0.28757 26 1PZ 0.01252 -0.00271 -0.00909 0.05803 -0.00121 27 12 C 1S 0.27794 0.51284 0.09704 -0.11713 0.40847 28 1PX -0.04692 0.03170 -0.02771 -0.04500 0.03676 29 1PY -0.06322 -0.15130 0.08170 0.08268 0.28539 30 1PZ 0.01260 -0.00274 0.00979 0.05866 0.00069 31 13 H 1S 0.11410 0.20589 -0.07732 -0.01175 -0.29250 32 14 H 1S 0.11474 0.20842 0.07009 -0.00895 0.29226 33 15 H 1S 0.11925 0.19241 -0.08013 -0.05370 -0.27446 34 16 H 1S 0.11990 0.19495 0.07323 -0.05133 0.27448 6 7 8 9 10 O O O O O Eigenvalues -- -0.65964 -0.62063 -0.58885 -0.53577 -0.51469 1 1 C 1S 0.24298 0.06073 -0.00761 -0.00422 0.03175 2 1PX 0.15193 -0.03851 0.07994 0.25324 0.01372 3 1PY -0.12793 -0.34854 -0.10580 -0.05635 -0.07929 4 1PZ 0.25106 -0.15577 0.14969 0.29051 0.15809 5 2 C 1S -0.24257 0.06227 -0.00911 -0.00417 0.03577 6 1PX -0.16051 -0.01111 0.08728 0.25685 0.01231 7 1PY -0.11318 0.35216 0.09831 0.03863 0.04112 8 1PZ -0.25318 -0.15355 0.14948 0.28977 0.16654 9 3 C 1S 0.27836 -0.00413 0.02557 -0.01748 -0.01350 10 1PX -0.06400 -0.11248 -0.19928 -0.17446 -0.13588 11 1PY 0.16149 0.30809 -0.02975 -0.27665 0.02051 12 1PZ -0.12114 -0.22873 -0.14328 -0.18287 -0.05303 13 4 C 1S -0.27821 -0.00264 0.02374 -0.01644 -0.01773 14 1PX 0.07625 -0.13637 -0.19510 -0.15212 -0.14818 15 1PY 0.15427 -0.29864 0.04641 0.28941 -0.01021 16 1PZ 0.11996 -0.23030 -0.14220 -0.18209 -0.06935 17 5 H 1S 0.19299 0.26262 0.06295 0.03919 0.05906 18 6 H 1S -0.19127 0.26428 0.06180 0.04109 0.03335 19 7 H 1S 0.25624 0.23827 0.14194 0.05822 0.08088 20 8 H 1S -0.25500 0.23977 0.13986 0.05878 0.09163 21 9 H 1S 0.24269 -0.15262 0.10138 0.23241 0.10186 22 10 H 1S -0.24400 -0.15155 0.10046 0.23107 0.11596 23 11 C 1S -0.14564 0.01635 -0.00411 -0.02392 0.01239 24 1PX -0.02104 0.00098 0.18918 -0.13072 -0.07317 25 1PY 0.10013 -0.07884 -0.05155 -0.20514 0.56270 26 1PZ 0.04141 -0.13628 0.43314 -0.21253 -0.04551 27 12 C 1S 0.14631 0.01320 -0.00390 -0.02390 0.01350 28 1PX 0.02848 0.00582 0.19287 -0.11568 -0.11298 29 1PY 0.09759 0.07684 0.03790 0.21397 -0.55602 30 1PZ -0.04564 -0.13600 0.43336 -0.21136 -0.04253 31 13 H 1S -0.07932 -0.02641 0.28125 -0.06221 -0.26186 32 14 H 1S 0.07753 -0.02834 0.28169 -0.06185 -0.25959 33 15 H 1S -0.12285 0.11558 -0.24351 0.20198 -0.17245 34 16 H 1S 0.12519 0.11357 -0.24356 0.20123 -0.17444 11 12 13 14 15 O O O O O Eigenvalues -- -0.50670 -0.46097 -0.45644 -0.43942 -0.42887 1 1 C 1S 0.05245 0.04417 0.00187 0.00690 -0.00234 2 1PX -0.06407 -0.13153 0.30043 -0.05871 0.11229 3 1PY 0.48589 -0.04887 -0.03289 -0.32252 0.06799 4 1PZ 0.09431 -0.30421 -0.24429 -0.05610 0.20689 5 2 C 1S -0.04998 -0.04434 0.00044 0.00705 0.00231 6 1PX 0.10003 0.11550 0.30993 -0.03684 -0.10687 7 1PY 0.48360 -0.05926 0.00905 0.32784 0.07331 8 1PZ -0.08088 0.31259 -0.23453 -0.05713 -0.20669 9 3 C 1S -0.05749 0.07471 -0.02200 0.04976 -0.02066 10 1PX -0.16213 -0.24924 0.30825 -0.02572 0.11819 11 1PY 0.01824 0.03220 -0.14311 -0.41424 0.00655 12 1PZ -0.22267 -0.20622 -0.28690 0.17221 0.12748 13 4 C 1S 0.05645 -0.07349 -0.02422 0.05009 0.02043 14 1PX 0.15124 0.23924 0.32817 0.00522 -0.11694 15 1PY 0.00272 0.00891 0.11942 0.41473 0.01090 16 1PZ 0.22074 0.21775 -0.27594 0.17016 -0.12869 17 5 H 1S -0.34003 0.07870 0.06082 0.27152 -0.06547 18 6 H 1S 0.34285 -0.08035 0.05857 0.27286 0.06248 19 7 H 1S 0.15268 0.27813 -0.03035 -0.22994 -0.14259 20 8 H 1S -0.14657 -0.27777 -0.04215 -0.22743 0.14498 21 9 H 1S 0.17193 -0.22549 -0.07873 -0.17064 0.17117 22 10 H 1S -0.16438 0.22741 -0.07181 -0.17272 -0.17011 23 11 C 1S 0.01665 0.00432 -0.01884 0.00610 -0.00345 24 1PX -0.00608 -0.09181 -0.30362 0.14930 -0.16814 25 1PY 0.01988 -0.00311 0.06387 0.06565 0.00939 26 1PZ 0.03391 -0.25162 0.18199 -0.03511 -0.39206 27 12 C 1S -0.01556 -0.00359 -0.01894 0.00517 0.00340 28 1PX 0.00034 0.10422 -0.30573 0.14605 0.16862 29 1PY -0.02347 -0.00654 -0.04329 -0.07614 -0.00324 30 1PZ -0.03702 0.24276 0.19300 -0.03235 0.39240 31 13 H 1S 0.01513 -0.18322 -0.02759 -0.00087 -0.29866 32 14 H 1S -0.03450 0.18422 -0.02163 0.00161 0.29881 33 15 H 1S -0.02770 0.18824 -0.08412 -0.02636 0.28972 34 16 H 1S 0.01396 -0.18332 -0.09317 -0.02867 -0.29029 16 17 18 19 20 O O V V V Eigenvalues -- -0.33377 -0.33204 0.01654 0.03683 0.09357 1 1 C 1S 0.06512 -0.01669 0.05860 -0.01228 0.03593 2 1PX 0.30206 -0.37242 0.47634 0.08844 0.34405 3 1PY 0.10713 -0.08345 0.10549 0.00645 0.07082 4 1PZ -0.12512 0.25382 -0.29822 -0.06412 -0.19054 5 2 C 1S 0.02357 0.06477 0.05925 0.01527 -0.03757 6 1PX -0.13409 0.44526 0.46865 -0.06097 -0.34256 7 1PY 0.01824 -0.16840 -0.14082 0.00519 0.09784 8 1PZ 0.13797 -0.24493 -0.29945 0.04642 0.19294 9 3 C 1S -0.00525 -0.00320 0.00595 -0.01605 -0.05199 10 1PX 0.15011 0.36887 -0.28411 0.30378 0.32606 11 1PY 0.00226 -0.04965 0.05897 -0.01356 -0.01290 12 1PZ -0.10024 -0.35601 0.24297 -0.24279 -0.29663 13 4 C 1S -0.00535 -0.00230 0.00541 0.01619 0.05163 14 1PX 0.39052 -0.09034 -0.27398 -0.31869 -0.32533 15 1PY 0.00950 -0.02265 -0.03752 0.00759 0.01232 16 1PZ -0.34979 0.12127 0.23187 0.25530 0.29505 17 5 H 1S -0.03092 0.02153 -0.00601 0.00000 0.01862 18 6 H 1S 0.00109 -0.03695 -0.00656 0.00090 -0.01875 19 7 H 1S -0.00841 0.04473 0.02589 0.00898 0.00394 20 8 H 1S 0.03245 -0.03263 0.02626 -0.00742 -0.00446 21 9 H 1S 0.08554 0.02865 -0.01176 -0.06003 -0.01340 22 10 H 1S 0.07337 0.05396 -0.01542 0.06035 0.01338 23 11 C 1S -0.07416 0.00387 -0.03093 0.04862 -0.04338 24 1PX 0.39015 0.37815 0.16566 -0.52398 0.34066 25 1PY 0.07684 -0.00112 0.02436 -0.03265 0.02660 26 1PZ -0.13452 -0.17105 -0.06959 0.20763 -0.14034 27 12 C 1S -0.04022 -0.06428 -0.02844 -0.05216 0.04517 28 1PX 0.52542 0.10290 0.13090 0.52722 -0.34097 29 1PY -0.08040 -0.07088 -0.03210 -0.07214 0.05142 30 1PZ -0.21705 -0.01503 -0.05681 -0.21100 0.14203 31 13 H 1S -0.03039 0.02286 -0.03879 -0.03687 -0.00285 32 14 H 1S 0.00168 -0.03889 -0.04179 0.03585 0.00344 33 15 H 1S -0.05623 0.04546 -0.03302 -0.02776 -0.00114 34 16 H 1S 0.00657 -0.07212 -0.03515 0.02659 0.00167 21 22 23 24 25 V V V V V Eigenvalues -- 0.17794 0.19504 0.20996 0.21474 0.21683 1 1 C 1S 0.01631 -0.10543 -0.02748 -0.04600 0.13851 2 1PX -0.08618 0.20183 0.01021 -0.00939 -0.10203 3 1PY 0.19683 -0.04706 -0.05179 -0.00363 0.42751 4 1PZ 0.00101 0.30691 -0.01383 -0.03355 0.02252 5 2 C 1S -0.01652 -0.10638 -0.02779 0.04570 0.14252 6 1PX 0.10214 0.20572 0.01500 0.01125 -0.13837 7 1PY 0.19100 0.03014 0.05128 0.00328 -0.42266 8 1PZ 0.00069 0.30961 -0.01287 0.03418 0.01888 9 3 C 1S -0.20137 0.02863 0.03471 -0.01626 -0.24885 10 1PX 0.04819 0.27620 0.01016 0.02217 -0.11351 11 1PY 0.57941 0.02260 0.02322 -0.01696 -0.14153 12 1PZ 0.02945 0.29528 0.01092 0.01028 -0.10905 13 4 C 1S 0.20214 0.02605 0.03402 0.02020 -0.24031 14 1PX -0.00179 0.27180 0.00789 -0.02180 -0.09859 15 1PY 0.58100 -0.04572 -0.02359 -0.01741 0.15232 16 1PZ -0.02719 0.29502 0.01032 -0.00900 -0.10636 17 5 H 1S 0.24270 0.06441 -0.03216 0.02642 0.31404 18 6 H 1S -0.24363 0.06589 -0.03241 -0.03378 0.31455 19 7 H 1S -0.08611 0.34625 -0.02193 0.04222 0.11836 20 8 H 1S 0.08670 0.34667 -0.02185 -0.04420 0.11582 21 9 H 1S -0.08490 -0.24763 0.04133 0.06269 -0.23829 22 10 H 1S 0.08434 -0.24949 0.04093 -0.06029 -0.23917 23 11 C 1S 0.00571 0.00761 -0.02474 0.12761 0.01931 24 1PX 0.00068 -0.00616 -0.16490 -0.04149 -0.00871 25 1PY 0.00831 -0.00545 0.02713 0.61110 -0.01191 26 1PZ 0.00094 -0.00509 -0.39669 0.01495 -0.05415 27 12 C 1S -0.00545 0.00745 -0.02508 -0.12496 0.01740 28 1PX 0.00008 -0.00613 -0.16873 0.08494 -0.00626 29 1PY 0.00848 0.00549 -0.01599 0.60853 0.02221 30 1PZ -0.00065 -0.00527 -0.39982 -0.01486 -0.05526 31 13 H 1S 0.00421 0.00287 0.41039 0.22279 0.03741 32 14 H 1S -0.00480 0.00310 0.41382 -0.22526 0.03425 33 15 H 1S 0.00034 -0.01431 -0.36473 0.21348 -0.07209 34 16 H 1S -0.00030 -0.01397 -0.36660 -0.21614 -0.07620 26 27 28 29 30 V V V V V Eigenvalues -- 0.21972 0.22225 0.22875 0.23633 0.23684 1 1 C 1S -0.19836 0.15066 0.41219 -0.19384 -0.08079 2 1PX 0.24798 0.02076 0.04803 -0.03074 -0.00456 3 1PY -0.08820 0.14923 -0.10961 0.36255 0.08975 4 1PZ 0.34936 0.11414 0.13306 0.01647 -0.01817 5 2 C 1S 0.19610 -0.15346 0.41766 0.18905 0.07390 6 1PX -0.25168 -0.01106 0.05591 0.05307 0.00809 7 1PY -0.06103 0.14714 0.11474 0.35751 0.08854 8 1PZ -0.34933 -0.11729 0.13393 -0.02306 0.01460 9 3 C 1S -0.32715 0.35238 -0.01451 0.09079 0.07059 10 1PX -0.24588 -0.11794 -0.07744 0.06952 -0.02565 11 1PY -0.07881 -0.03278 -0.04092 -0.26316 -0.04729 12 1PZ -0.19174 -0.16247 -0.09997 0.11684 -0.04089 13 4 C 1S 0.32919 -0.35610 -0.02196 -0.09923 -0.07276 14 1PX 0.24207 0.11553 -0.07286 -0.08725 0.02412 15 1PY -0.09929 -0.03989 0.04058 -0.25093 -0.04795 16 1PZ 0.19583 0.16349 -0.09741 -0.11347 0.04322 17 5 H 1S 0.09387 0.03787 -0.36564 0.44047 0.11220 18 6 H 1S -0.09884 -0.03284 -0.37676 -0.43565 -0.10660 19 7 H 1S 0.04221 -0.41693 -0.06321 0.14823 -0.06215 20 8 H 1S -0.03961 0.42109 -0.05833 -0.13715 0.06646 21 9 H 1S -0.21415 -0.28753 -0.33182 0.02261 0.03542 22 10 H 1S 0.21703 0.29076 -0.33223 -0.01386 -0.02789 23 11 C 1S 0.00343 0.07400 0.08697 0.09160 -0.49256 24 1PX -0.01612 0.02086 0.00773 0.02309 -0.10193 25 1PY 0.01549 0.08455 -0.06566 -0.01658 -0.12450 26 1PZ -0.00174 0.01572 -0.01609 0.02946 -0.07487 27 12 C 1S -0.00347 -0.07447 0.09160 -0.09541 0.49744 28 1PX 0.01711 -0.01538 0.01382 -0.02482 0.09486 29 1PY 0.01429 0.08554 0.05919 -0.01773 -0.12777 30 1PZ 0.00154 -0.01559 -0.01745 -0.02860 0.07243 31 13 H 1S 0.01025 -0.02135 -0.06299 -0.10307 0.36580 32 14 H 1S -0.00984 0.02198 -0.06331 0.10606 -0.36962 33 15 H 1S 0.00358 0.00178 -0.09575 -0.05033 0.21489 34 16 H 1S -0.00386 -0.00149 -0.09670 0.05453 -0.22116 31 32 33 34 V V V V Eigenvalues -- 0.23894 0.24612 0.24617 0.24907 1 1 C 1S 0.10663 0.05246 0.06832 -0.32420 2 1PX -0.14860 0.01566 0.03387 -0.04015 3 1PY -0.13456 0.01939 0.00689 -0.10421 4 1PZ -0.24003 0.02730 0.03880 -0.16402 5 2 C 1S 0.10126 0.04146 0.08612 0.31827 6 1PX -0.13766 0.02337 0.02865 0.02947 7 1PY 0.13676 -0.00043 -0.02454 -0.10619 8 1PZ -0.23687 0.02388 0.04563 0.16141 9 3 C 1S -0.30804 0.01234 0.00167 0.03940 10 1PX 0.04554 -0.01272 -0.03662 -0.19119 11 1PY -0.24428 -0.00438 0.01361 0.05644 12 1PZ 0.11730 -0.00497 -0.03180 -0.25934 13 4 C 1S -0.30460 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0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04561 17 5 H 1S 0.00000 0.86232 18 6 H 1S 0.00000 0.00000 0.86251 19 7 H 1S 0.00000 0.00000 0.00000 0.86280 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86296 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84761 22 10 H 1S 0.00000 0.84771 23 11 C 1S 0.00000 0.00000 1.11809 24 1PX 0.00000 0.00000 0.00000 1.02477 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02751 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11727 27 12 C 1S 0.00000 1.11797 28 1PX 0.00000 0.00000 1.02458 29 1PY 0.00000 0.00000 0.00000 1.02682 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11694 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86162 32 14 H 1S 0.00000 0.86158 33 15 H 1S 0.00000 0.00000 0.85459 34 16 H 1S 0.00000 0.00000 0.00000 0.85468 Gross orbital populations: 1 1 1 C 1S 1.12348 2 1PX 0.99572 3 1PY 1.09289 4 1PZ 1.06895 5 2 C 1S 1.12351 6 1PX 0.99280 7 1PY 1.09423 8 1PZ 1.06824 9 3 C 1S 1.10203 10 1PX 1.00521 11 1PY 0.99116 12 1PZ 1.04665 13 4 C 1S 1.10193 14 1PX 1.00809 15 1PY 0.98714 16 1PZ 1.04561 17 5 H 1S 0.86232 18 6 H 1S 0.86251 19 7 H 1S 0.86280 20 8 H 1S 0.86296 21 9 H 1S 0.84761 22 10 H 1S 0.84771 23 11 C 1S 1.11809 24 1PX 1.02477 25 1PY 1.02751 26 1PZ 1.11727 27 12 C 1S 1.11797 28 1PX 1.02458 29 1PY 1.02682 30 1PZ 1.11694 31 13 H 1S 0.86162 32 14 H 1S 0.86158 33 15 H 1S 0.85459 34 16 H 1S 0.85468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281048 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.278783 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.145045 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142771 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862321 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862510 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.862803 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862956 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847611 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847708 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287644 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.286327 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.861621 0.000000 0.000000 0.000000 14 H 0.000000 0.861580 0.000000 0.000000 15 H 0.000000 0.000000 0.854589 0.000000 16 H 0.000000 0.000000 0.000000 0.854683 Mulliken charges: 1 1 C -0.281048 2 C -0.278783 3 C -0.145045 4 C -0.142771 5 H 0.137679 6 H 0.137490 7 H 0.137197 8 H 0.137044 9 H 0.152389 10 H 0.152292 11 C -0.287644 12 C -0.286327 13 H 0.138379 14 H 0.138420 15 H 0.145411 16 H 0.145317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009020 2 C 0.011000 3 C -0.007848 4 C -0.005727 11 C -0.003854 12 C -0.002590 APT charges: 1 1 C -0.269341 2 C -0.264191 3 C -0.186502 4 C -0.179550 5 H 0.167867 6 H 0.167991 7 H 0.154052 8 H 0.153235 9 H 0.133243 10 H 0.132669 11 C -0.303849 12 C -0.301812 13 H 0.155912 14 H 0.155938 15 H 0.142254 16 H 0.142059 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031769 2 C 0.036469 3 C -0.032451 4 C -0.026314 11 C -0.005683 12 C -0.003815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3518 Y= -0.0036 Z= 0.1377 Tot= 0.3778 N-N= 1.437520770736D+02 E-N=-2.454898127589D+02 KE=-2.102673497661D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059119 -1.074599 2 O -0.956983 -0.974064 3 O -0.932586 -0.943564 4 O -0.805242 -0.816734 5 O -0.752434 -0.778423 6 O -0.659639 -0.681325 7 O -0.620630 -0.612617 8 O -0.588846 -0.586356 9 O -0.535767 -0.501781 10 O -0.514694 -0.490699 11 O -0.506701 -0.505027 12 O -0.460966 -0.480025 13 O -0.456438 -0.448545 14 O -0.439416 -0.447178 15 O -0.428875 -0.459293 16 O -0.333765 -0.356086 17 O -0.332042 -0.357050 18 V 0.016538 -0.262143 19 V 0.036833 -0.252676 20 V 0.093568 -0.219455 21 V 0.177941 -0.174820 22 V 0.195043 -0.199526 23 V 0.209960 -0.237606 24 V 0.214735 -0.158847 25 V 0.216826 -0.198908 26 V 0.219718 -0.166884 27 V 0.222253 -0.243104 28 V 0.228747 -0.244919 29 V 0.236328 -0.197387 30 V 0.236835 -0.235200 31 V 0.238942 -0.203906 32 V 0.246123 -0.207569 33 V 0.246171 -0.220372 34 V 0.249074 -0.209066 Total kinetic energy from orbitals=-2.102673497661D+01 Exact polarizability: 52.717 0.488 66.564 11.564 -0.469 33.625 Approx polarizability: 41.640 0.491 57.398 12.011 -0.474 25.794 Calling FoFJK, ICntrl= 100127 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 0.016345979 0.005738480 0.006475116 2 6 0.016484148 -0.007099393 0.006781752 3 6 -0.000001184 0.000001452 -0.000000215 4 6 -0.000000472 -0.000001845 -0.000000807 5 1 0.000000070 0.000000024 0.000000053 6 1 -0.000001814 0.000000562 -0.000000461 7 1 -0.000000415 0.000000445 -0.000000684 8 1 -0.000000787 0.000000052 0.000000012 9 1 -0.000001067 -0.000000216 -0.000000529 10 1 0.000002029 -0.000004146 -0.000011630 11 6 -0.016344955 -0.005739310 -0.006473455 12 6 -0.016496077 0.007103272 -0.006771655 13 1 0.000000458 -0.000000384 -0.000000690 14 1 0.000012719 0.000001032 0.000002878 15 1 0.000001138 -0.000000396 0.000000156 16 1 0.000000231 0.000000370 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.016496077 RMS 0.005440214 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015603282 RMS 0.002347306 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 --- -0.02473 0.00171 0.00633 0.00882 0.00994 Eigenvalues --- 0.01213 0.01331 0.01516 0.01662 0.01885 Eigenvalues --- 0.02111 0.02366 0.02539 0.02682 0.03152 Eigenvalues --- 0.03459 0.04110 0.04284 0.04507 0.05478 Eigenvalues --- 0.05880 0.06024 0.06658 0.08107 0.09262 Eigenvalues --- 0.10759 0.10963 0.12188 0.21766 0.22609 Eigenvalues --- 0.25021 0.26064 0.26449 0.27067 0.27221 Eigenvalues --- 0.27313 0.27689 0.27896 0.40333 0.59646 Eigenvalues --- 0.61091 0.68626 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D3 D18 1 -0.53994 -0.49693 -0.24401 0.20915 -0.19744 D43 D46 D4 A17 R12 1 -0.17191 0.16711 0.16692 -0.15957 -0.13495 RFO step: Lambda0=1.076670689D-02 Lambda=-3.00796344D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.02510923 RMS(Int)= 0.00143860 Iteration 2 RMS(Cart)= 0.00110942 RMS(Int)= 0.00085995 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00085995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56849 0.00066 0.00000 0.02707 0.02715 2.59563 R2 2.04446 0.00000 0.00000 0.00104 0.00104 2.04550 R3 2.05039 -0.00009 0.00000 -0.00018 0.00051 2.05090 R4 4.14534 0.01361 0.00000 -0.15665 -0.15693 3.98840 R5 2.56940 0.00040 0.00000 0.02705 0.02718 2.59657 R6 2.04489 0.00000 0.00000 0.00113 0.00113 2.04601 R7 2.05096 -0.00081 0.00000 -0.00009 0.00047 2.05143 R8 4.11960 0.01560 0.00000 -0.14860 -0.14847 3.97113 R9 2.71477 0.00102 0.00000 -0.03641 -0.03621 2.67856 R10 2.05984 0.00000 0.00000 -0.00102 -0.00102 2.05882 R11 2.06001 0.00000 0.00000 -0.00098 -0.00098 2.05904 R12 4.37861 0.00338 0.00000 -0.00482 -0.00499 4.37362 R13 4.16322 0.00172 0.00000 0.08182 0.08173 4.24495 R14 4.37096 0.00327 0.00000 0.00542 0.00506 4.37602 R15 2.56880 -0.00102 0.00000 0.03110 0.03090 2.59970 R16 2.04544 -0.00112 0.00000 0.00012 0.00023 2.04567 R17 2.04646 0.00000 0.00000 0.00098 0.00098 2.04745 R18 2.04607 0.00000 0.00000 0.00074 0.00074 2.04681 R19 2.04702 0.00000 0.00000 0.00094 0.00094 2.04797 A1 2.12616 -0.00021 0.00000 -0.01401 -0.01450 2.11166 A2 2.14472 0.00039 0.00000 -0.01146 -0.01448 2.13024 A3 1.72085 0.00293 0.00000 0.03024 0.03055 1.75139 A4 1.97719 0.00017 0.00000 0.00047 -0.00072 1.97647 A5 1.78958 -0.00005 0.00000 -0.01047 -0.01070 1.77889 A6 2.12514 -0.00003 0.00000 -0.01318 -0.01368 2.11147 A7 2.14339 0.00093 0.00000 -0.01099 -0.01310 2.13029 A8 1.72588 0.00298 0.00000 0.02764 0.02787 1.75374 A9 1.97710 -0.00024 0.00000 -0.00158 -0.00361 1.97349 A10 1.78516 -0.00030 0.00000 -0.00975 -0.00982 1.77534 A11 2.11640 -0.00005 0.00000 -0.01266 -0.01308 2.10332 A12 2.10934 0.00001 0.00000 -0.00870 -0.00857 2.10077 A13 2.04408 0.00011 0.00000 0.01829 0.01842 2.06250 A14 2.11691 0.00023 0.00000 -0.01239 -0.01286 2.10405 A15 2.10933 -0.00012 0.00000 -0.00880 -0.00865 2.10069 A16 2.04382 -0.00002 0.00000 0.01817 0.01831 2.06213 A17 1.49981 0.00451 0.00000 -0.06577 -0.06542 1.43439 A18 1.91798 -0.00043 0.00000 0.00182 0.00167 1.91964 A19 1.50931 -0.00090 0.00000 0.04701 0.04714 1.55645 A20 1.50892 0.00066 0.00000 0.05997 0.06095 1.56987 A21 1.72580 0.00039 0.00000 -0.00142 -0.00063 1.72517 A22 1.97892 -0.00012 0.00000 0.06436 0.06422 2.04313 A23 2.12966 0.00110 0.00000 -0.01390 -0.01480 2.11486 A24 2.12546 -0.00068 0.00000 -0.01723 -0.01924 2.10622 A25 1.99316 -0.00025 0.00000 0.00140 -0.00226 1.99089 A26 1.91827 -0.00136 0.00000 0.00062 0.00027 1.91854 A27 1.51266 0.00026 0.00000 0.04896 0.04945 1.56211 A28 1.51540 0.00093 0.00000 0.06232 0.06341 1.57881 A29 1.72274 -0.00008 0.00000 -0.00307 -0.00200 1.72074 A30 1.23253 0.00033 0.00000 0.04603 0.04600 1.27854 A31 1.98745 -0.00013 0.00000 0.06563 0.06541 2.05286 A32 2.12846 0.00070 0.00000 -0.01468 -0.01612 2.11234 A33 2.12426 -0.00061 0.00000 -0.01756 -0.01962 2.10464 A34 1.99270 -0.00002 0.00000 0.00047 -0.00303 1.98968 D1 -2.97912 -0.00089 0.00000 0.01482 0.01491 -2.96421 D2 -0.01589 -0.00031 0.00000 -0.00372 -0.00336 -0.01926 D3 0.46308 -0.00239 0.00000 0.11934 0.11896 0.58204 D4 -2.85688 -0.00181 0.00000 0.10080 0.10069 -2.75619 D5 -1.04846 0.00107 0.00000 0.01806 0.01757 -1.03089 D6 1.91477 0.00165 0.00000 -0.00049 -0.00071 1.91406 D7 -2.06636 0.00007 0.00000 -0.07788 -0.07753 -2.14389 D8 1.35268 -0.00125 0.00000 0.02067 0.02114 1.37383 D9 0.90662 -0.00130 0.00000 -0.00508 -0.00479 0.90183 D10 3.05102 -0.00054 0.00000 -0.00135 -0.00125 3.04977 D11 -1.23311 -0.00077 0.00000 -0.01022 -0.00935 -1.24246 D12 3.09600 -0.00044 0.00000 -0.01232 -0.01263 3.08338 D13 -1.04279 0.00033 0.00000 -0.00859 -0.00908 -1.05187 D14 0.95627 0.00010 0.00000 -0.01746 -0.01719 0.93909 D15 2.98278 0.00038 0.00000 -0.01501 -0.01493 2.96785 D16 0.02111 -0.00011 0.00000 0.00364 0.00341 0.02451 D17 -0.46949 0.00299 0.00000 -0.11919 -0.11882 -0.58831 D18 2.85202 0.00250 0.00000 -0.10054 -0.10048 2.75154 D19 1.05439 -0.00138 0.00000 -0.01754 -0.01705 1.03734 D20 -1.90728 -0.00188 0.00000 0.00111 0.00129 -1.90599 D21 -0.91206 0.00147 0.00000 0.00038 0.00028 -0.91177 D22 -3.05652 0.00084 0.00000 -0.00319 -0.00262 -3.05914 D23 1.22897 0.00096 0.00000 0.00618 0.00544 1.23442 D24 -3.10072 0.00048 0.00000 0.00754 0.00802 -3.09270 D25 1.03801 -0.00015 0.00000 0.00397 0.00512 1.04312 D26 -0.95969 -0.00003 0.00000 0.01334 0.01318 -0.94651 D27 0.00151 0.00007 0.00000 -0.00119 -0.00120 0.00031 D28 -2.96814 -0.00048 0.00000 0.01920 0.01924 -2.94890 D29 2.96964 0.00053 0.00000 -0.02171 -0.02174 2.94790 D30 -0.00001 -0.00002 0.00000 -0.00132 -0.00130 -0.00131 D31 -2.14201 -0.00017 0.00000 -0.01267 -0.01428 -2.15629 D32 0.00271 -0.00020 0.00000 0.00256 0.00253 0.00524 D33 0.46122 -0.00079 0.00000 0.00525 0.00461 0.46582 D34 1.72715 -0.00048 0.00000 0.05819 0.05765 1.78481 D35 -1.72327 -0.00017 0.00000 -0.06847 -0.06836 -1.79163 D36 -0.45566 0.00027 0.00000 -0.00205 -0.00136 -0.45702 D37 0.00285 -0.00032 0.00000 0.00064 0.00071 0.00356 D38 1.26879 -0.00001 0.00000 0.05358 0.05376 1.32254 D39 -2.18163 0.00030 0.00000 -0.07308 -0.07226 -2.25389 D40 -1.71786 0.00073 0.00000 -0.05181 -0.05130 -1.76916 D41 -1.25935 0.00013 0.00000 -0.04912 -0.04923 -1.30858 D42 0.00659 0.00044 0.00000 0.00381 0.00382 0.01041 D43 2.83935 0.00075 0.00000 -0.12284 -0.12220 2.71716 D44 1.72086 0.00003 0.00000 0.07161 0.07149 1.79234 D45 2.17936 -0.00056 0.00000 0.07430 0.07356 2.25293 D46 -2.83788 -0.00025 0.00000 0.12723 0.12661 -2.71127 D47 -0.00512 0.00006 0.00000 0.00058 0.00059 -0.00453 Item Value Threshold Converged? Maximum Force 0.015603 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.076695 0.001800 NO RMS Displacement 0.025269 0.001200 NO Predicted change in Energy= 4.448405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439262 1.394431 0.499840 2 6 0 0.330787 -1.416746 0.504667 3 6 0 1.235408 -0.754487 -0.289739 4 6 0 1.289588 0.661906 -0.291990 5 1 0 0.358867 2.467973 0.387127 6 1 0 0.170589 -2.482199 0.397928 7 1 0 1.790678 -1.291701 -1.057879 8 1 0 1.885348 1.152347 -1.061246 9 1 0 0.106545 1.039524 1.469991 10 1 0 0.030409 -1.036582 1.476114 11 6 0 -1.425906 0.737658 -0.237938 12 6 0 -1.473519 -0.637217 -0.238855 13 1 0 -1.917271 1.314827 0.534904 14 1 0 -2.012686 -1.177699 0.529478 15 1 0 -1.254193 1.285446 -1.156815 16 1 0 -1.344008 -1.192875 -1.160243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.813274 0.000000 3 C 2.423868 1.374048 0.000000 4 C 1.373551 2.423789 1.417431 0.000000 5 H 1.082432 3.886598 3.407451 2.142269 0.000000 6 H 3.887266 1.082704 2.142828 3.407864 4.953763 7 H 3.386462 2.142071 1.089478 2.157373 4.274725 8 H 2.141671 3.386589 2.157235 1.089595 2.481692 9 H 1.085290 2.648660 2.754897 2.155635 1.810173 10 H 2.651433 1.085569 2.156348 2.756190 3.684519 11 C 2.110573 2.877306 3.051520 2.717087 2.563222 12 C 2.886520 2.101430 2.711941 3.053736 3.659467 13 H 2.358138 3.537820 3.860244 3.375501 2.555854 14 H 3.553700 2.355764 3.376439 3.868329 4.351489 15 H 2.371534 3.546058 3.333356 2.758178 2.526676 16 H 3.553883 2.372127 2.757417 3.336151 4.323881 6 7 8 9 10 6 H 0.000000 7 H 2.482206 0.000000 8 H 4.275455 2.445884 0.000000 9 H 3.681842 3.828975 3.095808 0.000000 10 H 1.808852 3.095925 3.830196 2.077511 0.000000 11 C 3.649740 3.890632 3.437179 2.314423 2.864744 12 C 2.551968 3.428430 3.893694 2.868487 2.315688 13 H 4.335358 4.804148 4.127227 2.246333 3.195068 14 H 2.546707 4.122897 4.811880 3.208082 2.256164 15 H 4.317682 3.990328 3.143814 2.968535 3.738226 16 H 2.526709 3.137913 3.992319 3.742439 2.977219 11 12 13 14 15 11 C 0.000000 12 C 1.375700 0.000000 13 H 1.082520 2.146181 0.000000 14 H 2.145189 1.083124 2.494358 0.000000 15 H 1.083463 2.141819 1.817265 3.079932 0.000000 16 H 2.141101 1.083737 3.080702 1.817283 2.479951 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 -0.418280 -1.398043 0.503857 2 6 0 -0.333381 1.413947 0.506909 3 6 0 -1.240542 0.743860 -0.277980 4 6 0 -1.282841 -0.672938 -0.279341 5 1 0 -0.330035 -2.470908 0.390573 6 1 0 -0.183247 2.480674 0.398275 7 1 0 -1.808188 1.276146 -1.040483 8 1 0 -1.882353 -1.168612 -1.042303 9 1 0 -0.078580 -1.040044 1.470445 10 1 0 -0.019829 1.036630 1.475298 11 6 0 1.433605 -0.725867 -0.253254 12 6 0 1.469655 0.649360 -0.254983 13 1 0 1.937738 -1.298641 0.514620 14 1 0 2.012149 1.194597 0.507627 15 1 0 1.257044 -1.275372 -1.170185 16 1 0 1.325996 1.203615 -1.175118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4204359 3.8836195 2.4632393 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 144.2247901935 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: "D:\Transition State Computational Experiment\Exercise\Exercise 1\TS identification PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000050 -0.005255 -0.004234 Ang= 0.77 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) = 0.113055766571 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=3.50D-01 Max=3.88D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.22D-02 Max=2.21D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.53D-03 Max=3.02D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=8.52D-04 Max=7.84D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.15D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.83D-05 Max=1.36D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.84D-06 Max=5.18D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.18D-06 Max=1.47D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=1.81D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.35D-08 Max=2.22D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.22D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.07 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. Calling FoFJK, ICntrl= 100127 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 -0.001732752 0.003826898 0.003369791 2 6 -0.002053007 -0.003990705 0.003438243 3 6 0.002847276 0.006550445 -0.003442429 4 6 0.002448662 -0.006757574 -0.003531388 5 1 0.000158222 0.000196193 0.000204999 6 1 0.000240122 -0.000218482 0.000101332 7 1 0.000439534 0.000046477 0.000254369 8 1 0.000406312 -0.000083790 0.000232046 9 1 0.000531910 -0.000028540 0.000728116 10 1 0.000470124 0.000182856 0.000568321 11 6 -0.001003126 0.005679838 -0.000953147 12 6 -0.001919437 -0.005364593 -0.000863504 13 1 -0.000607605 0.000096894 0.000171489 14 1 -0.000294399 -0.000098365 0.000166075 15 1 -0.000033777 0.000255766 -0.000262598 16 1 0.000101939 -0.000293319 -0.000181717 ------------------------------------------------------------------- Cartesian Forces: Max 0.006757574 RMS 0.002319490 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006383425 RMS 0.001109986 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.08819 0.00172 0.00668 0.00763 0.01015 Eigenvalues --- 0.01243 0.01540 0.01633 0.01900 0.02031 Eigenvalues --- 0.02136 0.02522 0.02589 0.02894 0.03227 Eigenvalues --- 0.03946 0.04299 0.04525 0.04664 0.05640 Eigenvalues --- 0.06058 0.06152 0.06859 0.08290 0.09846 Eigenvalues --- 0.10797 0.10904 0.12452 0.21574 0.22381 Eigenvalues --- 0.24915 0.26027 0.26491 0.27006 0.27132 Eigenvalues --- 0.27204 0.27704 0.27854 0.39721 0.55880 Eigenvalues --- 0.57533 0.64810 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D18 D3 1 -0.57012 -0.51628 -0.21317 -0.19374 0.17170 A17 R9 D4 R15 R5 1 -0.16766 -0.15679 0.15395 0.14871 0.13385 RFO step: Lambda0=1.310537077D-05 Lambda=-3.97191199D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637779 RMS(Int)= 0.00003599 Iteration 2 RMS(Cart)= 0.00003106 RMS(Int)= 0.00001564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59563 0.00568 0.00000 0.01143 0.01144 2.60707 R2 2.04550 0.00016 0.00000 -0.00098 -0.00098 2.04452 R3 2.05090 0.00019 0.00000 0.00041 0.00042 2.05132 R4 3.98840 0.00103 0.00000 0.00893 0.00892 3.99733 R5 2.59657 0.00558 0.00000 0.01067 0.01068 2.60725 R6 2.04601 0.00017 0.00000 -0.00145 -0.00145 2.04457 R7 2.05143 0.00013 0.00000 0.00003 0.00002 2.05145 R8 3.97113 0.00136 0.00000 0.02324 0.02325 3.99438 R9 2.67856 -0.00319 0.00000 -0.01203 -0.01202 2.66654 R10 2.05882 0.00002 0.00000 0.00037 0.00037 2.05918 R11 2.05904 0.00002 0.00000 0.00018 0.00018 2.05922 R12 4.37362 0.00062 0.00000 0.03323 0.03321 4.40683 R13 4.24495 0.00060 0.00000 0.05097 0.05099 4.29595 R14 4.37602 0.00086 0.00000 0.03086 0.03085 4.40686 R15 2.59970 0.00638 0.00000 0.01122 0.01120 2.61090 R16 2.04567 0.00035 0.00000 0.00049 0.00048 2.04615 R17 2.04745 0.00035 0.00000 -0.00028 -0.00028 2.04716 R18 2.04681 0.00031 0.00000 -0.00055 -0.00055 2.04625 R19 2.04797 0.00032 0.00000 -0.00071 -0.00071 2.04725 A1 2.11166 0.00021 0.00000 -0.00043 -0.00042 2.11124 A2 2.13024 -0.00005 0.00000 -0.00473 -0.00473 2.12551 A3 1.75139 -0.00001 0.00000 -0.00727 -0.00727 1.74412 A4 1.97647 -0.00013 0.00000 0.00215 0.00211 1.97858 A5 1.77889 0.00011 0.00000 0.00265 0.00264 1.78153 A6 2.11147 0.00018 0.00000 -0.00031 -0.00029 2.11118 A7 2.13029 -0.00020 0.00000 -0.00514 -0.00516 2.12513 A8 1.75374 -0.00007 0.00000 -0.00938 -0.00938 1.74437 A9 1.97349 0.00003 0.00000 0.00503 0.00502 1.97851 A10 1.77534 0.00023 0.00000 0.00589 0.00586 1.78120 A11 2.10332 0.00053 0.00000 0.00352 0.00350 2.10682 A12 2.10077 -0.00009 0.00000 -0.00387 -0.00391 2.09686 A13 2.06250 -0.00035 0.00000 0.00294 0.00291 2.06541 A14 2.10405 0.00050 0.00000 0.00292 0.00290 2.10695 A15 2.10069 -0.00007 0.00000 -0.00381 -0.00385 2.09684 A16 2.06213 -0.00034 0.00000 0.00323 0.00321 2.06534 A17 1.43439 0.00028 0.00000 -0.01268 -0.01269 1.42170 A18 1.91964 -0.00030 0.00000 -0.00161 -0.00162 1.91802 A19 1.55645 0.00004 0.00000 0.00699 0.00699 1.56344 A20 1.56987 0.00015 0.00000 0.00168 0.00170 1.57157 A21 1.72517 -0.00012 0.00000 -0.00332 -0.00330 1.72186 A22 2.04313 0.00010 0.00000 -0.00072 -0.00074 2.04239 A23 2.11486 0.00018 0.00000 -0.00461 -0.00461 2.11025 A24 2.10622 -0.00008 0.00000 -0.00030 -0.00032 2.10590 A25 1.99089 -0.00006 0.00000 0.00245 0.00245 1.99334 A26 1.91854 -0.00034 0.00000 -0.00066 -0.00066 1.91788 A27 1.56211 0.00016 0.00000 0.00174 0.00174 1.56385 A28 1.57881 0.00011 0.00000 -0.00580 -0.00580 1.57300 A29 1.72074 -0.00019 0.00000 -0.00019 -0.00021 1.72054 A30 1.27854 0.00017 0.00000 0.00399 0.00399 1.28253 A31 2.05286 0.00003 0.00000 -0.00869 -0.00869 2.04417 A32 2.11234 0.00016 0.00000 -0.00221 -0.00221 2.11013 A33 2.10464 -0.00006 0.00000 0.00099 0.00098 2.10562 A34 1.98968 -0.00006 0.00000 0.00339 0.00339 1.99306 D1 -2.96421 -0.00040 0.00000 -0.00698 -0.00698 -2.97119 D2 -0.01926 0.00007 0.00000 0.00730 0.00728 -0.01197 D3 0.58204 -0.00044 0.00000 0.00152 0.00152 0.58356 D4 -2.75619 0.00003 0.00000 0.01580 0.01579 -2.74041 D5 -1.03089 -0.00019 0.00000 -0.00904 -0.00905 -1.03993 D6 1.91406 0.00028 0.00000 0.00524 0.00522 1.91928 D7 -2.14389 0.00019 0.00000 0.00271 0.00270 -2.14119 D8 1.37383 0.00009 0.00000 0.01101 0.01101 1.38484 D9 0.90183 -0.00039 0.00000 0.00545 0.00543 0.90726 D10 3.04977 -0.00025 0.00000 0.00305 0.00303 3.05280 D11 -1.24246 -0.00030 0.00000 0.00543 0.00543 -1.23703 D12 3.08338 -0.00013 0.00000 0.00317 0.00315 3.08653 D13 -1.05187 0.00001 0.00000 0.00077 0.00075 -1.05112 D14 0.93909 -0.00005 0.00000 0.00315 0.00314 0.94223 D15 2.96785 0.00044 0.00000 0.00404 0.00405 2.97189 D16 0.02451 -0.00005 0.00000 -0.01165 -0.01163 0.01288 D17 -0.58831 0.00047 0.00000 0.00399 0.00398 -0.58434 D18 2.75154 -0.00002 0.00000 -0.01170 -0.01170 2.73983 D19 1.03734 0.00013 0.00000 0.00353 0.00355 1.04089 D20 -1.90599 -0.00036 0.00000 -0.01215 -0.01213 -1.91812 D21 -0.91177 0.00044 0.00000 0.00182 0.00182 -0.90995 D22 -3.05914 0.00028 0.00000 0.00364 0.00363 -3.05550 D23 1.23442 0.00033 0.00000 0.00020 0.00021 1.23462 D24 -3.09270 0.00018 0.00000 0.00356 0.00357 -3.08913 D25 1.04312 0.00002 0.00000 0.00537 0.00538 1.04851 D26 -0.94651 0.00008 0.00000 0.00194 0.00196 -0.94455 D27 0.00031 -0.00002 0.00000 -0.00001 -0.00002 0.00029 D28 -2.94890 -0.00050 0.00000 -0.01320 -0.01325 -2.96215 D29 2.94790 0.00049 0.00000 0.01458 0.01462 2.96252 D30 -0.00131 0.00001 0.00000 0.00139 0.00139 0.00008 D31 -2.15629 -0.00018 0.00000 0.00182 0.00185 -2.15443 D32 0.00524 -0.00003 0.00000 -0.00371 -0.00373 0.00151 D33 0.46582 -0.00008 0.00000 -0.00761 -0.00761 0.45821 D34 1.78481 0.00002 0.00000 -0.00307 -0.00308 1.78172 D35 -1.79163 0.00010 0.00000 0.00359 0.00358 -1.78805 D36 -0.45702 -0.00004 0.00000 0.00128 0.00128 -0.45574 D37 0.00356 -0.00009 0.00000 -0.00261 -0.00260 0.00096 D38 1.32254 0.00000 0.00000 0.00192 0.00193 1.32447 D39 -2.25389 0.00009 0.00000 0.00859 0.00859 -2.24530 D40 -1.76916 0.00004 0.00000 -0.00919 -0.00919 -1.77835 D41 -1.30858 -0.00001 0.00000 -0.01308 -0.01307 -1.32165 D42 0.01041 0.00008 0.00000 -0.00855 -0.00854 0.00187 D43 2.71716 0.00017 0.00000 -0.00188 -0.00188 2.71528 D44 1.79234 -0.00007 0.00000 -0.00284 -0.00285 1.78949 D45 2.25293 -0.00012 0.00000 -0.00674 -0.00673 2.24620 D46 -2.71127 -0.00003 0.00000 -0.00220 -0.00220 -2.71348 D47 -0.00453 0.00005 0.00000 0.00446 0.00446 -0.00006 Item Value Threshold Converged? Maximum Force 0.006383 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.022624 0.001800 NO RMS Displacement 0.006376 0.001200 NO Predicted change in Energy=-1.937431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438587 1.396010 0.503959 2 6 0 0.333732 -1.422488 0.508238 3 6 0 1.233395 -0.751979 -0.294623 4 6 0 1.285675 0.658121 -0.296832 5 1 0 0.363468 2.469713 0.394151 6 1 0 0.179742 -2.488152 0.402228 7 1 0 1.793627 -1.291560 -1.057760 8 1 0 1.884203 1.152288 -1.061679 9 1 0 0.116948 1.039283 1.477423 10 1 0 0.040032 -1.039767 1.480737 11 6 0 -1.429863 0.743109 -0.242421 12 6 0 -1.480056 -0.637608 -0.241437 13 1 0 -1.929244 1.318360 0.527063 14 1 0 -2.021343 -1.173853 0.527960 15 1 0 -1.254329 1.288854 -1.161614 16 1 0 -1.344677 -1.195725 -1.160049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820451 0.000000 3 C 2.425553 1.379697 0.000000 4 C 1.379603 2.425545 1.411070 0.000000 5 H 1.081915 3.893987 3.407416 2.147042 0.000000 6 H 3.894106 1.081938 2.147111 3.407464 4.961275 7 H 3.390889 2.144945 1.089672 2.153667 4.277917 8 H 2.144861 3.390881 2.153638 1.089691 2.483482 9 H 1.085513 2.654549 2.755943 2.158516 1.811183 10 H 2.654420 1.085582 2.158435 2.755758 3.688052 11 C 2.115293 2.891983 3.054661 2.717412 2.569518 12 C 2.893511 2.113735 2.716381 3.054709 3.668514 13 H 2.369216 3.554387 3.868302 3.383847 2.569009 14 H 3.557531 2.368245 3.383481 3.869468 4.356697 15 H 2.377305 3.558331 3.332483 2.756318 2.536158 16 H 3.558938 2.377322 2.755418 3.331762 4.332289 6 7 8 9 10 6 H 0.000000 7 H 2.483551 0.000000 8 H 4.277968 2.445529 0.000000 9 H 3.688195 3.830305 3.095642 0.000000 10 H 1.811220 3.095555 3.830137 2.080475 0.000000 11 C 3.667076 3.898146 3.438261 2.331996 2.882448 12 C 2.567830 3.436720 3.898046 2.883897 2.332012 13 H 4.353498 4.814885 4.134495 2.273317 3.216878 14 H 2.566703 4.133082 4.815722 3.220518 2.274869 15 H 4.332198 3.994917 3.143091 2.984493 3.752314 16 H 2.536717 3.141433 3.993558 3.753380 2.985881 11 12 13 14 15 11 C 0.000000 12 C 1.381629 0.000000 13 H 1.082774 2.148993 0.000000 14 H 2.148972 1.082831 2.493915 0.000000 15 H 1.083312 2.146843 1.818793 3.083488 0.000000 16 H 2.146712 1.083360 3.083616 1.818716 2.486221 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 -0.385782 -1.409133 0.509185 2 6 0 -0.373288 1.411290 0.509913 3 6 0 -1.257261 0.710695 -0.284644 4 6 0 -1.263333 -0.700363 -0.285078 5 1 0 -0.276459 -2.479934 0.399755 6 1 0 -0.255195 2.481296 0.401593 7 1 0 -1.841305 1.230705 -1.043503 8 1 0 -1.851798 -1.214801 -1.044346 9 1 0 -0.067779 -1.040874 1.479544 10 1 0 -0.058991 1.039582 1.480242 11 6 0 1.453895 -0.696299 -0.253656 12 6 0 1.458834 0.685321 -0.254401 13 1 0 1.978345 -1.253946 0.512100 14 1 0 1.988751 1.239946 0.509864 15 1 0 1.288565 -1.248623 -1.170809 16 1 0 1.297477 1.237582 -1.172356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997646 3.8666321 2.4557825 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 144.0518243270 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: "D:\Transition State Computational Experiment\Exercise\Exercise 1\TS identification PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.000417 0.001054 -0.012078 Ang= 1.39 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) = 0.112860389798 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.89D-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=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.60D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=7.94D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.90D-08 Max=1.68D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.61D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.48 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. Calling FoFJK, ICntrl= 100127 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 -0.000070563 0.000068120 0.000063904 2 6 -0.000043960 -0.000064205 0.000075560 3 6 0.000052236 -0.000016097 -0.000075559 4 6 0.000061376 0.000005610 -0.000081194 5 1 0.000005617 0.000003865 0.000001473 6 1 0.000008577 -0.000005350 -0.000003620 7 1 0.000012185 -0.000004581 0.000006026 8 1 0.000011460 0.000003678 0.000005462 9 1 0.000039072 -0.000002834 0.000038835 10 1 0.000021239 -0.000007900 0.000022313 11 6 -0.000001130 0.000131652 -0.000017719 12 6 -0.000058532 -0.000114488 -0.000021991 13 1 -0.000035724 0.000004736 -0.000011132 14 1 -0.000008353 0.000001857 0.000003506 15 1 0.000001275 0.000001708 -0.000003779 16 1 0.000005225 -0.000005769 -0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131652 RMS 0.000042183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145017 RMS 0.000023900 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.09124 0.00164 0.00617 0.00753 0.01017 Eigenvalues --- 0.01230 0.01523 0.01627 0.01870 0.02017 Eigenvalues --- 0.02120 0.02502 0.02569 0.02866 0.03191 Eigenvalues --- 0.03913 0.04280 0.04495 0.04599 0.05593 Eigenvalues --- 0.06032 0.06102 0.06876 0.08286 0.09889 Eigenvalues --- 0.10822 0.10938 0.12413 0.21574 0.22378 Eigenvalues --- 0.24870 0.26004 0.26488 0.26987 0.27084 Eigenvalues --- 0.27195 0.27698 0.27825 0.39955 0.54393 Eigenvalues --- 0.55839 0.63962 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D18 D3 1 -0.56939 -0.51714 -0.21232 -0.19271 0.17147 A17 R9 D4 R15 R5 1 -0.16755 -0.15584 0.15359 0.15357 0.13785 RFO step: Lambda0=2.374760798D-09 Lambda=-4.22285670D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075668 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60707 0.00012 0.00000 0.00031 0.00031 2.60738 R2 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.05132 0.00001 0.00000 0.00009 0.00009 2.05141 R4 3.99733 0.00001 0.00000 -0.00106 -0.00106 3.99626 R5 2.60725 0.00011 0.00000 0.00013 0.00013 2.60738 R6 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 R7 2.05145 0.00000 0.00000 -0.00005 -0.00005 2.05141 R8 3.99438 0.00004 0.00000 0.00188 0.00188 3.99626 R9 2.66654 0.00007 0.00000 0.00007 0.00007 2.66661 R10 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R11 2.05922 0.00000 0.00000 -0.00004 -0.00004 2.05918 R12 4.40683 0.00002 0.00000 0.00155 0.00155 4.40839 R13 4.29595 0.00003 0.00000 0.00392 0.00392 4.29987 R14 4.40686 0.00003 0.00000 0.00152 0.00152 4.40838 R15 2.61090 0.00015 0.00000 0.00024 0.00024 2.61114 R16 2.04615 0.00001 0.00000 0.00004 0.00004 2.04619 R17 2.04716 0.00000 0.00000 0.00003 0.00003 2.04720 R18 2.04625 0.00001 0.00000 -0.00006 -0.00006 2.04619 R19 2.04725 0.00001 0.00000 -0.00006 -0.00006 2.04720 A1 2.11124 0.00000 0.00000 -0.00011 -0.00011 2.11113 A2 2.12551 0.00000 0.00000 -0.00030 -0.00030 2.12521 A3 1.74412 0.00000 0.00000 -0.00011 -0.00011 1.74401 A4 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A5 1.78153 0.00000 0.00000 -0.00018 -0.00018 1.78134 A6 2.11118 -0.00001 0.00000 -0.00005 -0.00005 2.11113 A7 2.12513 0.00000 0.00000 0.00008 0.00008 2.12521 A8 1.74437 0.00000 0.00000 -0.00036 -0.00036 1.74401 A9 1.97851 0.00000 0.00000 0.00010 0.00010 1.97862 A10 1.78120 0.00001 0.00000 0.00014 0.00014 1.78134 A11 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A12 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A13 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A14 2.10695 0.00000 0.00000 -0.00011 -0.00011 2.10684 A15 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A16 2.06534 0.00000 0.00000 0.00011 0.00011 2.06545 A17 1.42170 0.00000 0.00000 -0.00176 -0.00176 1.41995 A18 1.91802 0.00000 0.00000 -0.00012 -0.00013 1.91790 A19 1.56344 0.00000 0.00000 0.00056 0.00056 1.56401 A20 1.57157 0.00000 0.00000 0.00051 0.00051 1.57208 A21 1.72186 0.00000 0.00000 -0.00073 -0.00073 1.72113 A22 2.04239 0.00000 0.00000 0.00057 0.00057 2.04296 A23 2.11025 0.00000 0.00000 -0.00012 -0.00012 2.11013 A24 2.10590 0.00000 0.00000 -0.00016 -0.00016 2.10574 A25 1.99334 0.00000 0.00000 -0.00010 -0.00010 1.99325 A26 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A27 1.56385 0.00000 0.00000 0.00016 0.00016 1.56401 A28 1.57300 0.00000 0.00000 -0.00092 -0.00092 1.57209 A29 1.72054 0.00000 0.00000 0.00059 0.00059 1.72113 A30 1.28253 0.00000 0.00000 -0.00018 -0.00018 1.28235 A31 2.04417 -0.00001 0.00000 -0.00120 -0.00120 2.04297 A32 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A33 2.10562 0.00000 0.00000 0.00012 0.00012 2.10574 A34 1.99306 0.00000 0.00000 0.00018 0.00018 1.99325 D1 -2.97119 0.00000 0.00000 -0.00040 -0.00040 -2.97159 D2 -0.01197 0.00000 0.00000 -0.00022 -0.00022 -0.01219 D3 0.58356 0.00000 0.00000 0.00069 0.00069 0.58425 D4 -2.74041 0.00001 0.00000 0.00088 0.00088 -2.73953 D5 -1.03993 0.00000 0.00000 -0.00075 -0.00075 -1.04069 D6 1.91928 0.00001 0.00000 -0.00057 -0.00057 1.91872 D7 -2.14119 0.00000 0.00000 -0.00095 -0.00095 -2.14214 D8 1.38484 0.00001 0.00000 0.00009 0.00010 1.38493 D9 0.90726 0.00000 0.00000 0.00155 0.00155 0.90882 D10 3.05280 0.00000 0.00000 0.00164 0.00164 3.05444 D11 -1.23703 0.00000 0.00000 0.00154 0.00154 -1.23550 D12 3.08653 0.00000 0.00000 0.00132 0.00132 3.08785 D13 -1.05112 0.00000 0.00000 0.00141 0.00141 -1.04971 D14 0.94223 0.00000 0.00000 0.00131 0.00131 0.94354 D15 2.97189 0.00000 0.00000 -0.00030 -0.00030 2.97160 D16 0.01288 0.00000 0.00000 -0.00069 -0.00069 0.01219 D17 -0.58434 0.00000 0.00000 0.00009 0.00009 -0.58425 D18 2.73983 -0.00001 0.00000 -0.00030 -0.00030 2.73953 D19 1.04089 0.00000 0.00000 -0.00020 -0.00020 1.04069 D20 -1.91812 -0.00001 0.00000 -0.00059 -0.00059 -1.91871 D21 -0.90995 0.00000 0.00000 0.00113 0.00113 -0.90883 D22 -3.05550 0.00000 0.00000 0.00106 0.00106 -3.05445 D23 1.23462 0.00000 0.00000 0.00087 0.00087 1.23549 D24 -3.08913 0.00000 0.00000 0.00127 0.00127 -3.08786 D25 1.04851 0.00000 0.00000 0.00120 0.00120 1.04971 D26 -0.94455 0.00000 0.00000 0.00101 0.00101 -0.94354 D27 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D28 -2.96215 -0.00001 0.00000 -0.00046 -0.00046 -2.96261 D29 2.96252 0.00001 0.00000 0.00009 0.00009 2.96262 D30 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D31 -2.15443 0.00000 0.00000 0.00139 0.00139 -2.15304 D32 0.00151 0.00000 0.00000 -0.00151 -0.00151 0.00000 D33 0.45821 0.00000 0.00000 -0.00143 -0.00143 0.45678 D34 1.78172 0.00000 0.00000 -0.00129 -0.00129 1.78043 D35 -1.78805 0.00000 0.00000 -0.00042 -0.00042 -1.78847 D36 -0.45574 0.00000 0.00000 -0.00103 -0.00103 -0.45677 D37 0.00096 0.00000 0.00000 -0.00096 -0.00096 0.00000 D38 1.32447 0.00000 0.00000 -0.00082 -0.00082 1.32365 D39 -2.24530 0.00000 0.00000 0.00005 0.00005 -2.24525 D40 -1.77835 -0.00001 0.00000 -0.00208 -0.00208 -1.78042 D41 -1.32165 -0.00001 0.00000 -0.00200 -0.00200 -1.32365 D42 0.00187 0.00000 0.00000 -0.00186 -0.00186 0.00000 D43 2.71528 0.00000 0.00000 -0.00099 -0.00099 2.71429 D44 1.78949 0.00000 0.00000 -0.00102 -0.00102 1.78847 D45 2.24620 0.00000 0.00000 -0.00095 -0.00095 2.24525 D46 -2.71348 0.00000 0.00000 -0.00081 -0.00081 -2.71429 D47 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003046 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-2.099555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438079 1.395668 0.504320 2 6 0 0.334254 -1.422928 0.508236 3 6 0 1.233450 -0.751986 -0.294907 4 6 0 1.285393 0.658163 -0.296866 5 1 0 0.362962 2.469423 0.394953 6 1 0 0.180333 -2.488546 0.401843 7 1 0 1.793760 -1.291336 -1.058145 8 1 0 1.883787 1.152708 -1.061543 9 1 0 0.117351 1.038588 1.478006 10 1 0 0.040764 -1.040518 1.480894 11 6 0 -1.429642 0.743560 -0.242986 12 6 0 -1.480502 -0.637259 -0.241070 13 1 0 -1.929873 1.319514 0.525451 14 1 0 -2.021673 -1.172720 0.528906 15 1 0 -1.253515 1.288446 -1.162596 16 1 0 -1.345032 -1.196171 -1.159150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820510 0.000000 3 C 2.425653 1.379766 0.000000 4 C 1.379766 2.425653 1.411107 0.000000 5 H 1.081921 3.894105 3.407511 2.147127 0.000000 6 H 3.894105 1.081921 2.147127 3.407511 4.961336 7 H 3.391041 2.145000 1.089669 2.153725 4.278082 8 H 2.145000 3.391041 2.153725 1.089669 2.483551 9 H 1.085558 2.654536 2.755912 2.158522 1.811247 10 H 2.654535 1.085558 2.158522 2.755912 3.688192 11 C 2.114732 2.892980 3.054736 2.716912 2.568851 12 C 2.892983 2.114728 2.716909 3.054735 3.668018 13 H 2.369271 3.556340 3.869200 3.384010 2.568348 14 H 3.556347 2.369267 3.384008 3.869202 4.355415 15 H 2.377309 3.558685 3.331853 2.755504 2.536467 16 H 3.558686 2.377309 2.755501 3.331850 4.332327 6 7 8 9 10 6 H 0.000000 7 H 2.483551 0.000000 8 H 4.278082 2.445704 0.000000 9 H 3.688193 3.830268 3.095581 0.000000 10 H 1.811247 3.095581 3.830268 2.080517 0.000000 11 C 3.668015 3.898154 3.437476 2.332818 2.883884 12 C 2.568847 3.437473 3.898153 2.883890 2.332816 13 H 4.355408 4.815575 4.134050 2.275391 3.219632 14 H 2.568341 4.134046 4.815575 3.219642 2.275391 15 H 4.332328 3.994005 3.141862 2.985713 3.753301 16 H 2.536469 3.141859 3.994000 3.753305 2.985714 11 12 13 14 15 11 C 0.000000 12 C 1.381757 0.000000 13 H 1.082797 2.149058 0.000000 14 H 2.149058 1.082797 2.493927 0.000000 15 H 1.083330 2.146875 1.818771 3.083600 0.000000 16 H 2.146875 1.083330 3.083600 1.818771 2.486304 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 -0.379650 -1.410253 0.509720 2 6 0 -0.379624 1.410257 0.509722 3 6 0 -1.260218 0.705564 -0.285084 4 6 0 -1.260230 -0.705543 -0.285085 5 1 0 -0.265976 -2.480667 0.400881 6 1 0 -0.265933 2.480670 0.400886 7 1 0 -1.846386 1.222869 -1.044150 8 1 0 -1.846407 -1.222836 -1.044153 9 1 0 -0.064126 -1.040261 1.480280 10 1 0 -0.064105 1.040257 1.480281 11 6 0 1.456465 -0.690890 -0.254016 12 6 0 1.456474 0.690867 -0.254018 13 1 0 1.983988 -1.246977 0.510794 14 1 0 1.984008 1.246950 0.510789 15 1 0 1.292807 -1.243164 -1.171520 16 1 0 1.292824 1.243140 -1.171524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991512 3.8661933 2.4556559 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 144.0469944627 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: "D:\Transition State Computational Experiment\Exercise\Exercise 1\TS identification PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000088 0.000036 -0.002023 Ang= 0.23 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) = 0.112860179681 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.64D-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. Calling FoFJK, ICntrl= 100127 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 -0.000000141 0.000000045 0.000000067 2 6 -0.000000042 -0.000000028 0.000000022 3 6 0.000000040 0.000000111 -0.000000028 4 6 0.000000080 -0.000000148 -0.000000076 5 1 0.000000017 0.000000012 0.000000022 6 1 0.000000035 -0.000000022 -0.000000002 7 1 0.000000006 0.000000004 0.000000006 8 1 0.000000001 -0.000000001 0.000000009 9 1 0.000000005 0.000000013 -0.000000056 10 1 0.000000057 -0.000000023 0.000000025 11 6 0.000000071 0.000000248 0.000000024 12 6 -0.000000053 -0.000000199 0.000000005 13 1 -0.000000022 0.000000001 0.000000002 14 1 -0.000000066 0.000000003 0.000000003 15 1 0.000000007 0.000000013 -0.000000018 16 1 0.000000006 -0.000000029 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000248 RMS 0.000000065 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000246 RMS 0.000000033 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.09129 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 0.02868 0.03190 Eigenvalues --- 0.03912 0.04279 0.04495 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06877 0.08286 0.09889 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24867 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39935 0.54363 Eigenvalues --- 0.55805 0.63931 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D18 D3 1 -0.56912 -0.51739 -0.21226 -0.19266 0.17149 A17 R9 R15 D4 R5 1 -0.16755 -0.15591 0.15366 0.15362 0.13786 RFO step: Lambda0=5.771771949D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R4 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R5 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R6 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R9 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 4.40839 0.00000 0.00000 0.00000 0.00000 4.40839 R13 4.29987 0.00000 0.00000 0.00000 0.00000 4.29987 R14 4.40838 0.00000 0.00000 0.00000 0.00000 4.40839 R15 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R17 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 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 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A2 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A3 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A4 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A5 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A6 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A7 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A8 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A9 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A10 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A11 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A14 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A15 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A16 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A17 1.41995 0.00000 0.00000 0.00000 0.00000 1.41994 A18 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A19 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A20 1.57208 0.00000 0.00000 0.00000 0.00000 1.57209 A21 1.72113 0.00000 0.00000 0.00000 0.00000 1.72113 A22 2.04296 0.00000 0.00000 0.00000 0.00000 2.04296 A23 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A24 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A25 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A26 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A27 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A28 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A29 1.72113 0.00000 0.00000 0.00000 0.00000 1.72113 A30 1.28235 0.00000 0.00000 0.00000 0.00000 1.28235 A31 2.04297 0.00000 0.00000 0.00000 0.00000 2.04296 A32 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A33 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A34 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 D1 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D2 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D3 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D4 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D5 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D6 1.91872 0.00000 0.00000 0.00000 0.00000 1.91871 D7 -2.14214 0.00000 0.00000 0.00000 0.00000 -2.14214 D8 1.38493 0.00000 0.00000 0.00000 0.00000 1.38493 D9 0.90882 0.00000 0.00000 0.00000 0.00000 0.90882 D10 3.05444 0.00000 0.00000 0.00000 0.00000 3.05445 D11 -1.23550 0.00000 0.00000 0.00000 0.00000 -1.23549 D12 3.08785 0.00000 0.00000 0.00000 0.00000 3.08785 D13 -1.04971 0.00000 0.00000 0.00000 0.00000 -1.04971 D14 0.94354 0.00000 0.00000 0.00000 0.00000 0.94354 D15 2.97160 0.00000 0.00000 0.00000 0.00000 2.97159 D16 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D17 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D18 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D19 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D20 -1.91871 0.00000 0.00000 0.00000 0.00000 -1.91871 D21 -0.90883 0.00000 0.00000 0.00000 0.00000 -0.90882 D22 -3.05445 0.00000 0.00000 0.00000 0.00000 -3.05445 D23 1.23549 0.00000 0.00000 0.00000 0.00000 1.23549 D24 -3.08786 0.00000 0.00000 0.00000 0.00000 -3.08785 D25 1.04971 0.00000 0.00000 0.00000 0.00000 1.04971 D26 -0.94354 0.00000 0.00000 0.00000 0.00000 -0.94354 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.96261 0.00000 0.00000 0.00000 0.00000 -2.96261 D29 2.96262 0.00000 0.00000 0.00000 0.00000 2.96261 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.15304 0.00000 0.00000 0.00000 0.00000 -2.15304 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.45678 0.00000 0.00000 0.00000 0.00000 0.45678 D34 1.78043 0.00000 0.00000 0.00000 0.00000 1.78043 D35 -1.78847 0.00000 0.00000 0.00000 0.00000 -1.78847 D36 -0.45677 0.00000 0.00000 0.00000 0.00000 -0.45678 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.32365 0.00000 0.00000 0.00000 0.00000 1.32365 D39 -2.24525 0.00000 0.00000 0.00000 0.00000 -2.24525 D40 -1.78042 0.00000 0.00000 0.00000 0.00000 -1.78043 D41 -1.32365 0.00000 0.00000 0.00000 0.00000 -1.32365 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 D44 1.78847 0.00000 0.00000 0.00000 0.00000 1.78847 D45 2.24525 0.00000 0.00000 0.00000 0.00000 2.24525 D46 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-6.247889D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0856 -DE/DX = 0.0 ! ! R8 R(2,12) 2.1147 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 2.3328 -DE/DX = 0.0 ! ! R13 R(9,13) 2.2754 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3328 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.9586 -DE/DX = 0.0 ! ! A2 A(4,1,9) 121.7654 -DE/DX = 0.0 ! ! A3 A(4,1,11) 99.9244 -DE/DX = 0.0 ! ! A4 A(5,1,9) 113.3664 -DE/DX = 0.0 ! ! A5 A(5,1,11) 102.0635 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.9586 -DE/DX = 0.0 ! ! A7 A(3,2,10) 121.7654 -DE/DX = 0.0 ! ! A8 A(3,2,12) 99.9244 -DE/DX = 0.0 ! ! A9 A(6,2,10) 113.3664 -DE/DX = 0.0 ! ! A10 A(6,2,12) 102.0634 -DE/DX = 0.0 ! ! A11 A(2,3,4) 120.7131 -DE/DX = 0.0 ! ! A12 A(2,3,7) 120.141 -DE/DX = 0.0 ! ! A13 A(4,3,7) 118.3418 -DE/DX = 0.0 ! ! A14 A(1,4,3) 120.7131 -DE/DX = 0.0 ! ! A15 A(1,4,8) 120.141 -DE/DX = 0.0 ! ! A16 A(3,4,8) 118.3418 -DE/DX = 0.0 ! ! A17 A(1,9,13) 81.3569 -DE/DX = 0.0 ! ! A18 A(1,11,12) 109.8875 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.6109 -DE/DX = 0.0 ! ! A20 A(1,11,15) 90.0738 -DE/DX = 0.0 ! ! A21 A(9,11,12) 98.6135 -DE/DX = 0.0 ! ! A22 A(9,11,15) 117.0532 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.9015 -DE/DX = 0.0 ! ! A24 A(12,11,15) 120.65 -DE/DX = 0.0 ! ! A25 A(13,11,15) 114.2046 -DE/DX = 0.0 ! ! A26 A(2,12,11) 109.8875 -DE/DX = 0.0 ! ! A27 A(2,12,14) 89.6109 -DE/DX = 0.0 ! ! A28 A(2,12,16) 90.074 -DE/DX = 0.0 ! ! A29 A(10,12,11) 98.6134 -DE/DX = 0.0 ! ! A30 A(10,12,14) 73.4734 -DE/DX = 0.0 ! ! A31 A(10,12,16) 117.0534 -DE/DX = 0.0 ! ! A32 A(11,12,14) 120.9015 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.65 -DE/DX = 0.0 ! ! A34 A(14,12,16) 114.2046 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -170.2598 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.6984 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 33.4751 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -156.9636 -DE/DX = 0.0 ! ! D5 D(11,1,4,3) -59.6271 -DE/DX = 0.0 ! ! D6 D(11,1,4,8) 109.9343 -DE/DX = 0.0 ! ! D7 D(4,1,9,13) -122.7354 -DE/DX = 0.0 ! ! D8 D(5,1,9,13) 79.3507 -DE/DX = 0.0 ! ! D9 D(4,1,11,12) 52.0715 -DE/DX = 0.0 ! ! D10 D(4,1,11,13) 175.0067 -DE/DX = 0.0 ! ! D11 D(4,1,11,15) -70.7887 -DE/DX = 0.0 ! ! D12 D(5,1,11,12) 176.9207 -DE/DX = 0.0 ! ! D13 D(5,1,11,13) -60.1441 -DE/DX = 0.0 ! ! D14 D(5,1,11,15) 54.0606 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 170.2599 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.6985 -DE/DX = 0.0 ! ! D17 D(10,2,3,4) -33.4751 -DE/DX = 0.0 ! ! D18 D(10,2,3,7) 156.9636 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) 59.6272 -DE/DX = 0.0 ! ! D20 D(12,2,3,7) -109.9342 -DE/DX = 0.0 ! ! D21 D(3,2,12,11) -52.0719 -DE/DX = 0.0 ! ! D22 D(3,2,12,14) -175.007 -DE/DX = 0.0 ! ! D23 D(3,2,12,16) 70.7883 -DE/DX = 0.0 ! ! D24 D(6,2,12,11) -176.9212 -DE/DX = 0.0 ! ! D25 D(6,2,12,14) 60.1437 -DE/DX = 0.0 ! ! D26 D(6,2,12,16) -54.061 -DE/DX = 0.0 ! ! D27 D(2,3,4,1) 0.0001 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -169.7452 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.7453 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 0.0001 -DE/DX = 0.0 ! ! D31 D(1,9,11,13) -123.3602 -DE/DX = 0.0 ! ! D32 D(1,11,12,2) 0.0002 -DE/DX = 0.0 ! ! D33 D(1,11,12,10) 26.1717 -DE/DX = 0.0 ! ! D34 D(1,11,12,14) 102.0112 -DE/DX = 0.0 ! ! D35 D(1,11,12,16) -102.4716 -DE/DX = 0.0 ! ! D36 D(9,11,12,2) -26.1713 -DE/DX = 0.0 ! ! D37 D(9,11,12,10) 0.0002 -DE/DX = 0.0 ! ! D38 D(9,11,12,14) 75.8397 -DE/DX = 0.0 ! ! D39 D(9,11,12,16) -128.6431 -DE/DX = 0.0 ! ! D40 D(13,11,12,2) -102.0107 -DE/DX = 0.0 ! ! D41 D(13,11,12,10) -75.8393 -DE/DX = 0.0 ! ! D42 D(13,11,12,14) 0.0002 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) 155.5174 -DE/DX = 0.0 ! ! D44 D(15,11,12,2) 102.4718 -DE/DX = 0.0 ! ! D45 D(15,11,12,10) 128.6433 -DE/DX = 0.0 ! ! D46 D(15,11,12,14) -155.5172 -DE/DX = 0.0 ! ! D47 D(15,11,12,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438079 1.395668 0.504320 2 6 0 0.334254 -1.422928 0.508236 3 6 0 1.233450 -0.751986 -0.294907 4 6 0 1.285393 0.658163 -0.296866 5 1 0 0.362962 2.469423 0.394953 6 1 0 0.180333 -2.488546 0.401843 7 1 0 1.793760 -1.291336 -1.058145 8 1 0 1.883787 1.152708 -1.061543 9 1 0 0.117351 1.038588 1.478006 10 1 0 0.040764 -1.040518 1.480894 11 6 0 -1.429642 0.743560 -0.242986 12 6 0 -1.480502 -0.637259 -0.241070 13 1 0 -1.929873 1.319514 0.525451 14 1 0 -2.021673 -1.172720 0.528906 15 1 0 -1.253515 1.288446 -1.162596 16 1 0 -1.345032 -1.196171 -1.159150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820510 0.000000 3 C 2.425653 1.379766 0.000000 4 C 1.379766 2.425653 1.411107 0.000000 5 H 1.081921 3.894105 3.407511 2.147127 0.000000 6 H 3.894105 1.081921 2.147127 3.407511 4.961336 7 H 3.391041 2.145000 1.089669 2.153725 4.278082 8 H 2.145000 3.391041 2.153725 1.089669 2.483551 9 H 1.085558 2.654536 2.755912 2.158522 1.811247 10 H 2.654535 1.085558 2.158522 2.755912 3.688192 11 C 2.114732 2.892980 3.054736 2.716912 2.568851 12 C 2.892983 2.114728 2.716909 3.054735 3.668018 13 H 2.369271 3.556340 3.869200 3.384010 2.568348 14 H 3.556347 2.369267 3.384008 3.869202 4.355415 15 H 2.377309 3.558685 3.331853 2.755504 2.536467 16 H 3.558686 2.377309 2.755501 3.331850 4.332327 6 7 8 9 10 6 H 0.000000 7 H 2.483551 0.000000 8 H 4.278082 2.445704 0.000000 9 H 3.688193 3.830268 3.095581 0.000000 10 H 1.811247 3.095581 3.830268 2.080517 0.000000 11 C 3.668015 3.898154 3.437476 2.332818 2.883884 12 C 2.568847 3.437473 3.898153 2.883890 2.332816 13 H 4.355408 4.815575 4.134050 2.275391 3.219632 14 H 2.568341 4.134046 4.815575 3.219642 2.275391 15 H 4.332328 3.994005 3.141862 2.985713 3.753301 16 H 2.536469 3.141859 3.994000 3.753305 2.985714 11 12 13 14 15 11 C 0.000000 12 C 1.381757 0.000000 13 H 1.082797 2.149058 0.000000 14 H 2.149058 1.082797 2.493927 0.000000 15 H 1.083330 2.146875 1.818771 3.083600 0.000000 16 H 2.146875 1.083330 3.083600 1.818771 2.486304 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 -0.379650 -1.410253 0.509720 2 6 0 -0.379624 1.410257 0.509722 3 6 0 -1.260218 0.705564 -0.285084 4 6 0 -1.260230 -0.705543 -0.285085 5 1 0 -0.265976 -2.480667 0.400881 6 1 0 -0.265933 2.480670 0.400886 7 1 0 -1.846386 1.222869 -1.044150 8 1 0 -1.846407 -1.222836 -1.044153 9 1 0 -0.064126 -1.040261 1.480280 10 1 0 -0.064105 1.040257 1.480281 11 6 0 1.456465 -0.690890 -0.254016 12 6 0 1.456474 0.690867 -0.254018 13 1 0 1.983988 -1.246977 0.510794 14 1 0 1.984008 1.246950 0.510789 15 1 0 1.292807 -1.243164 -1.171520 16 1 0 1.292824 1.243140 -1.171524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991512 3.8661933 2.4556559 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34936 -0.08932 0.47058 0.36868 -0.04134 2 1PX -0.04147 0.11783 -0.05603 0.05848 0.16478 3 1PY 0.09846 -0.03982 -0.01112 -0.08495 -0.02308 4 1PZ -0.05785 0.03547 -0.05757 0.12103 0.05068 5 2 C 1S 0.34936 -0.08931 -0.47058 0.36868 0.04134 6 1PX -0.04147 0.11783 0.05603 0.05848 -0.16478 7 1PY -0.09846 0.03982 -0.01113 0.08495 -0.02307 8 1PZ -0.05785 0.03547 0.05757 0.12103 -0.05068 9 3 C 1S 0.42077 -0.30402 -0.28784 -0.26962 0.18319 10 1PX 0.08918 0.01585 -0.08311 0.14989 -0.01603 11 1PY -0.06851 0.06944 -0.20465 0.20395 0.12114 12 1PZ 0.05900 -0.01162 -0.06470 0.17738 0.00871 13 4 C 1S 0.42077 -0.30402 0.28784 -0.26962 -0.18319 14 1PX 0.08918 0.01585 0.08311 0.14988 0.01603 15 1PY 0.06851 -0.06943 -0.20466 -0.20395 0.12114 16 1PZ 0.05900 -0.01162 0.06470 0.17738 -0.00871 17 5 H 1S 0.12145 -0.01629 0.22680 0.21652 0.00735 18 6 H 1S 0.12145 -0.01629 -0.22680 0.21652 -0.00735 19 7 H 1S 0.13872 -0.12363 -0.13519 -0.18306 0.11911 20 8 H 1S 0.13872 -0.12363 0.13519 -0.18306 -0.11911 21 9 H 1S 0.16153 -0.00775 0.17524 0.23629 0.03396 22 10 H 1S 0.16153 -0.00775 -0.17524 0.23629 -0.03396 23 11 C 1S 0.27704 0.50618 0.11935 -0.12801 0.40900 24 1PX -0.04593 0.04485 -0.03282 -0.05738 0.03695 25 1PY 0.06286 0.14402 -0.08516 -0.08314 -0.27844 26 1PZ 0.01256 -0.00510 0.01093 0.06220 -0.00319 27 12 C 1S 0.27704 0.50618 -0.11935 -0.12801 -0.40900 28 1PX -0.04593 0.04485 0.03282 -0.05738 -0.03695 29 1PY -0.06286 -0.14402 -0.08517 0.08315 -0.27844 30 1PZ 0.01256 -0.00510 -0.01093 0.06220 0.00319 31 13 H 1S 0.11321 0.21069 0.07933 -0.01904 0.28971 32 14 H 1S 0.11321 0.21069 -0.07932 -0.01904 -0.28971 33 15 H 1S 0.11892 0.19663 0.08208 -0.05941 0.27196 34 16 H 1S 0.11892 0.19663 -0.08207 -0.05941 -0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23981 0.06010 -0.00922 -0.00422 0.02878 2 1PX 0.14989 -0.01549 0.08310 0.24091 0.00974 3 1PY -0.11918 -0.34623 -0.09873 -0.04817 -0.04904 4 1PZ 0.25303 -0.15536 0.15882 0.30682 0.14786 5 2 C 1S -0.23980 0.06010 -0.00922 -0.00422 0.02878 6 1PX -0.14989 -0.01549 0.08310 0.24091 0.00974 7 1PY -0.11917 0.34623 0.09873 0.04816 0.04904 8 1PZ -0.25303 -0.15536 0.15882 0.30682 0.14786 9 3 C 1S 0.28060 0.00137 0.02506 -0.01989 -0.01978 10 1PX -0.07045 -0.13023 -0.20765 -0.18649 -0.14027 11 1PY 0.16663 0.29723 -0.03801 -0.28611 0.05529 12 1PZ -0.11741 -0.23165 -0.13231 -0.16011 -0.07084 13 4 C 1S -0.28060 0.00137 0.02506 -0.01989 -0.01978 14 1PX 0.07046 -0.13023 -0.20765 -0.18648 -0.14027 15 1PY 0.16663 -0.29723 0.03801 0.28611 -0.05529 16 1PZ 0.11741 -0.23165 -0.13231 -0.16011 -0.07084 17 5 H 1S 0.18742 0.26313 0.05771 0.03526 0.03389 18 6 H 1S -0.18742 0.26313 0.05771 0.03526 0.03389 19 7 H 1S 0.25961 0.24392 0.13830 0.04722 0.10223 20 8 H 1S -0.25961 0.24392 0.13830 0.04722 0.10223 21 9 H 1S 0.24393 -0.14806 0.10463 0.23686 0.10528 22 10 H 1S -0.24393 -0.14806 0.10463 0.23686 0.10529 23 11 C 1S -0.14379 0.01035 -0.00305 -0.02074 0.02208 24 1PX -0.03183 0.00560 0.20021 -0.10985 -0.11571 25 1PY 0.09366 -0.09572 -0.04465 -0.19080 0.56139 26 1PZ 0.04972 -0.13627 0.42617 -0.22202 -0.02991 27 12 C 1S 0.14379 0.01034 -0.00305 -0.02074 0.02208 28 1PX 0.03183 0.00560 0.20021 -0.10984 -0.11572 29 1PY 0.09366 0.09572 0.04465 0.19080 -0.56139 30 1PZ -0.04972 -0.13627 0.42617 -0.22202 -0.02990 31 13 H 1S -0.07765 -0.02117 0.28216 -0.07456 -0.25521 32 14 H 1S 0.07765 -0.02117 0.28216 -0.07456 -0.25521 33 15 H 1S -0.12473 0.11913 -0.24209 0.19874 -0.17007 34 16 H 1S 0.12474 0.11913 -0.24209 0.19873 -0.17007 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05074 0.00702 -0.05268 -0.00573 0.01051 2 1PX -0.08748 0.31292 0.11381 0.07425 -0.10598 3 1PY 0.48469 -0.04636 0.01141 0.32991 -0.05691 4 1PZ 0.11762 -0.22627 0.29473 0.03734 -0.23675 5 2 C 1S -0.05074 0.00702 0.05268 -0.00573 -0.01051 6 1PX 0.08749 0.31291 -0.11382 0.07424 0.10598 7 1PY 0.48469 0.04635 0.01141 -0.32991 -0.05690 8 1PZ -0.11761 -0.22629 -0.29471 0.03735 0.23675 9 3 C 1S -0.06367 -0.02309 -0.06558 -0.04696 0.02028 10 1PX -0.14279 0.28465 0.25117 0.04236 -0.14716 11 1PY 0.00406 -0.18483 -0.02540 0.38707 -0.00538 12 1PZ -0.20134 -0.27617 0.20670 -0.19843 -0.13756 13 4 C 1S 0.06367 -0.02308 0.06558 -0.04696 -0.02028 14 1PX 0.14278 0.28464 -0.25119 0.04236 0.14716 15 1PY 0.00405 0.18483 -0.02541 -0.38707 -0.00538 16 1PZ 0.20134 -0.27618 -0.20668 -0.19843 0.13756 17 5 H 1S -0.34735 0.08495 -0.05381 -0.26969 0.06257 18 6 H 1S 0.34735 0.08496 0.05380 -0.26969 -0.06257 19 7 H 1S 0.12695 -0.05448 -0.27262 0.22248 0.16190 20 8 H 1S -0.12695 -0.05446 0.27262 0.22248 -0.16190 21 9 H 1S 0.18668 -0.09126 0.20047 0.15849 -0.18451 22 10 H 1S -0.18668 -0.09127 -0.20047 0.15849 0.18451 23 11 C 1S 0.02236 -0.01004 -0.00109 -0.00357 0.00034 24 1PX 0.00027 -0.30323 0.11917 -0.16842 0.15854 25 1PY -0.00353 0.03417 0.00184 -0.10865 -0.00096 26 1PZ 0.04546 0.18956 0.26981 0.04928 0.37578 27 12 C 1S -0.02236 -0.01004 0.00109 -0.00357 -0.00034 28 1PX -0.00027 -0.30324 -0.11915 -0.16842 -0.15854 29 1PY -0.00353 -0.03417 0.00184 0.10865 -0.00096 30 1PZ -0.04546 0.18954 -0.26982 0.04928 -0.37578 31 13 H 1S 0.03497 -0.02499 0.20544 0.00884 0.28240 32 14 H 1S -0.03497 -0.02501 -0.20543 0.00884 -0.28240 33 15 H 1S -0.02447 -0.09170 -0.19978 0.03131 -0.27944 34 16 H 1S 0.02447 -0.09169 0.19978 0.03132 0.27944 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 0.05753 0.04446 0.08129 -0.01821 0.04925 2 1PX 0.46801 0.03518 0.47981 0.03024 0.34797 3 1PY 0.16007 0.03823 0.14469 -0.00642 0.09821 4 1PZ -0.26440 0.04254 -0.28364 -0.02153 -0.17991 5 2 C 1S -0.05752 0.04447 0.08129 0.01821 -0.04925 6 1PX -0.46799 0.03527 0.47981 -0.03023 -0.34797 7 1PY 0.16006 -0.03826 -0.14470 -0.00642 0.09822 8 1PZ 0.26441 0.04249 -0.28364 0.02152 0.17991 9 3 C 1S -0.00049 -0.00637 0.00425 -0.01677 -0.05368 10 1PX -0.20655 0.34181 -0.22891 0.34363 0.30369 11 1PY 0.03528 -0.02184 0.04735 -0.00929 -0.00289 12 1PZ 0.25410 -0.29666 0.20904 -0.29250 -0.29853 13 4 C 1S 0.00048 -0.00637 0.00425 0.01677 0.05368 14 1PX 0.20662 0.34177 -0.22890 -0.34363 -0.30369 15 1PY 0.03528 0.02183 -0.04735 -0.00928 -0.00289 16 1PZ -0.25416 -0.29660 0.20903 0.29250 0.29853 17 5 H 1S -0.04132 -0.00872 -0.00709 -0.00185 0.02129 18 6 H 1S 0.04132 -0.00873 -0.00709 0.00185 -0.02129 19 7 H 1S -0.05373 0.00666 0.03355 0.01098 0.00101 20 8 H 1S 0.05374 0.00665 0.03355 -0.01098 -0.00101 21 9 H 1S 0.00663 0.09705 -0.01202 -0.07275 -0.01733 22 10 H 1S -0.00661 0.09705 -0.01202 0.07275 0.01733 23 11 C 1S -0.02557 -0.07512 -0.04536 0.07011 -0.05848 24 1PX -0.21791 0.47734 0.21412 -0.48716 0.34847 25 1PY 0.02272 0.10000 0.04215 -0.07028 0.05631 26 1PZ 0.10894 -0.18580 -0.09086 0.19701 -0.14647 27 12 C 1S 0.02555 -0.07512 -0.04536 -0.07011 0.05848 28 1PX 0.21801 0.47729 0.21410 0.48716 -0.34847 29 1PY 0.02269 -0.10001 -0.04215 -0.07029 0.05631 30 1PZ -0.10897 -0.18578 -0.09085 -0.19701 0.14647 31 13 H 1S -0.05218 -0.01008 -0.04855 -0.04306 -0.00079 32 14 H 1S 0.05218 -0.01009 -0.04855 0.04306 0.00079 33 15 H 1S -0.07567 -0.02350 -0.04274 -0.03128 0.00195 34 16 H 1S 0.07567 -0.02351 -0.04274 0.03128 -0.00195 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03955 -0.14401 -0.02920 -0.01866 0.14537 2 1PX -0.13003 0.22021 0.00107 0.00919 -0.10937 3 1PY 0.22591 -0.08927 0.00193 -0.03997 0.40400 4 1PZ -0.02702 0.31190 -0.00552 -0.01830 0.07991 5 2 C 1S -0.03955 -0.14401 0.02920 -0.01866 0.14537 6 1PX 0.13004 0.22021 -0.00107 0.00920 -0.10938 7 1PY 0.22591 0.08926 0.00194 0.03997 -0.40400 8 1PZ 0.02702 0.31191 0.00552 -0.01830 0.07990 9 3 C 1S -0.14341 0.07214 0.00624 0.02409 -0.24199 10 1PX 0.05715 0.29668 0.00662 0.00117 -0.07229 11 1PY 0.56923 0.06226 -0.03702 0.01723 -0.15070 12 1PZ 0.04737 0.29519 -0.00634 0.00458 -0.06971 13 4 C 1S 0.14341 0.07214 -0.00624 0.02409 -0.24199 14 1PX -0.05714 0.29668 -0.00662 0.00117 -0.07229 15 1PY 0.56923 -0.06227 -0.03702 -0.01723 0.15070 16 1PZ -0.04737 0.29519 0.00634 0.00458 -0.06971 17 5 H 1S 0.24692 0.04557 0.02658 -0.02823 0.29823 18 6 H 1S -0.24692 0.04557 -0.02658 -0.02823 0.29823 19 7 H 1S -0.11076 0.31075 0.01450 -0.02076 0.16610 20 8 H 1S 0.11076 0.31075 -0.01451 -0.02076 0.16610 21 9 H 1S -0.07519 -0.20588 0.01955 0.03862 -0.28606 22 10 H 1S 0.07519 -0.20589 -0.01954 0.03862 -0.28606 23 11 C 1S 0.01088 0.00309 0.20516 -0.02493 0.01620 24 1PX -0.00024 -0.01142 -0.06816 -0.17218 -0.00049 25 1PY 0.02359 -0.00186 0.62749 0.02129 -0.01620 26 1PZ 0.00049 -0.00453 0.02601 -0.39931 -0.04769 27 12 C 1S -0.01088 0.00309 -0.20516 -0.02493 0.01620 28 1PX 0.00024 -0.01142 0.06816 -0.17218 -0.00049 29 1PY 0.02359 0.00186 0.62749 -0.02132 0.01620 30 1PZ -0.00049 -0.00453 -0.02603 -0.39931 -0.04769 31 13 H 1S 0.00908 0.00537 0.16549 0.41242 0.02796 32 14 H 1S -0.00908 0.00537 -0.16547 0.41243 0.02796 33 15 H 1S 0.00329 -0.00747 0.16665 -0.36573 -0.06333 34 16 H 1S -0.00329 -0.00747 -0.16667 -0.36572 -0.06333 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21335 -0.16686 0.39967 -0.00832 -0.18661 2 1PX 0.23199 -0.01934 0.04586 0.01075 -0.05087 3 1PY -0.03874 -0.11583 -0.14266 0.01539 0.36976 4 1PZ 0.34142 -0.15118 0.14481 -0.01119 0.00779 5 2 C 1S 0.21335 0.16686 0.39967 0.00832 0.18661 6 1PX -0.23199 0.01934 0.04587 -0.01075 0.05087 7 1PY -0.03873 -0.11583 0.14267 0.01539 0.36976 8 1PZ -0.34142 0.15118 0.14481 0.01119 -0.00779 9 3 C 1S -0.35223 -0.34028 -0.00627 0.07378 0.15139 10 1PX -0.24864 0.13162 -0.05831 -0.04253 0.07863 11 1PY -0.03119 0.05531 -0.03318 0.00473 -0.28447 12 1PZ -0.17393 0.15565 -0.08053 -0.07037 0.10164 13 4 C 1S 0.35223 0.34028 -0.00627 -0.07378 -0.15140 14 1PX 0.24865 -0.13161 -0.05830 0.04253 -0.07863 15 1PY -0.03119 0.05531 0.03318 0.00473 -0.28446 16 1PZ 0.17393 -0.15565 -0.08053 0.07037 -0.10164 17 5 H 1S 0.14852 -0.00142 -0.38442 0.00016 0.43425 18 6 H 1S -0.14852 0.00141 -0.38442 -0.00016 -0.43425 19 7 H 1S 0.04822 0.39978 -0.05178 -0.11422 0.11029 20 8 H 1S -0.04822 -0.39979 -0.05178 0.11422 -0.11028 21 9 H 1S -0.20145 0.31414 -0.32121 -0.00304 0.02469 22 10 H 1S 0.20145 -0.31414 -0.32121 0.00304 -0.02469 23 11 C 1S -0.00714 -0.08897 0.09920 -0.47079 -0.02677 24 1PX -0.01919 -0.03850 0.02250 -0.13198 0.00498 25 1PY -0.00766 -0.02378 -0.06791 -0.03109 -0.04026 26 1PZ 0.00276 -0.01452 -0.01957 -0.06231 0.02915 27 12 C 1S 0.00714 0.08897 0.09920 0.47079 0.02677 28 1PX 0.01919 0.03850 0.02250 0.13198 -0.00498 29 1PY -0.00766 -0.02378 0.06791 -0.03109 -0.04026 30 1PZ -0.00276 0.01452 -0.01957 0.06231 -0.02915 31 13 H 1S 0.00311 0.07165 -0.07822 0.40772 -0.02326 32 14 H 1S -0.00311 -0.07165 -0.07822 -0.40772 0.02326 33 15 H 1S 0.00440 0.03595 -0.10352 0.25303 0.01885 34 16 H 1S -0.00440 -0.03595 -0.10352 -0.25303 -0.01885 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09240 0.00117 0.10171 -0.31167 2 1PX -0.12663 -0.00464 0.04620 -0.02347 3 1PY -0.14322 0.02438 0.01127 -0.08962 4 1PZ -0.22873 0.01043 0.05692 -0.17360 5 2 C 1S 0.09240 -0.00117 0.10171 0.31167 6 1PX -0.12663 0.00464 0.04620 0.02347 7 1PY 0.14322 0.02438 -0.01127 -0.08963 8 1PZ -0.22873 -0.01042 0.05692 0.17359 9 3 C 1S -0.29820 0.01265 0.01757 0.06275 10 1PX 0.06807 0.01031 -0.03853 -0.19798 11 1PY -0.24345 -0.02371 0.01496 0.05207 12 1PZ 0.12821 0.01399 -0.02865 -0.26129 13 4 C 1S -0.29820 -0.01265 0.01757 -0.06275 14 1PX 0.06808 -0.01031 -0.03853 0.19798 15 1PY 0.24345 -0.02371 -0.01496 0.05206 16 1PZ 0.12821 -0.01399 -0.02865 0.26129 17 5 H 1S -0.19918 0.02437 -0.06166 0.10419 18 6 H 1S -0.19917 -0.02438 -0.06166 -0.10419 19 7 H 1S 0.39639 0.01093 -0.05133 -0.28376 20 8 H 1S 0.39639 -0.01093 -0.05132 0.28376 21 9 H 1S 0.17201 -0.01597 -0.12835 0.38437 22 10 H 1S 0.17201 0.01596 -0.12835 -0.38437 23 11 C 1S -0.04507 0.10757 -0.35921 0.06478 24 1PX -0.00377 -0.16401 -0.05226 -0.01037 25 1PY 0.03320 0.00527 0.27294 -0.01619 26 1PZ 0.00746 -0.45117 0.04751 0.00112 27 12 C 1S -0.04507 -0.10759 -0.35921 -0.06477 28 1PX -0.00377 0.16401 -0.05227 0.01037 29 1PY -0.03320 0.00525 -0.27294 -0.01619 30 1PZ 0.00746 0.45117 0.04749 -0.00112 31 13 H 1S 0.04083 0.27108 0.33140 -0.05594 32 14 H 1S 0.04083 -0.27106 0.33141 0.05594 33 15 H 1S 0.04562 -0.42631 0.37426 -0.05669 34 16 H 1S 0.04562 0.42633 0.37423 0.05669 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03119 0.98519 3 1PY -0.03049 0.00293 1.08813 4 1PZ 0.03544 0.02438 0.04793 1.07115 5 2 C 1S -0.03375 -0.04138 -0.02946 0.01850 1.12397 6 1PX -0.04138 -0.22931 -0.07224 0.12795 0.03119 7 1PY 0.02946 0.07225 0.02696 -0.04458 0.03049 8 1PZ 0.01850 0.12795 0.04458 -0.11508 0.03544 9 3 C 1S -0.00276 0.00241 -0.01311 -0.00890 0.29853 10 1PX 0.00709 0.00221 0.01876 0.01477 0.36409 11 1PY 0.00748 -0.02565 0.01552 -0.00069 0.23883 12 1PZ -0.01580 0.02079 -0.00114 -0.01488 0.25176 13 4 C 1S 0.29853 -0.33400 0.25611 -0.27037 -0.00276 14 1PX 0.36409 0.19642 0.34413 -0.51659 0.00709 15 1PY -0.23884 0.30661 -0.06652 0.18077 -0.00748 16 1PZ 0.25176 -0.62765 0.12773 0.07684 -0.01580 17 5 H 1S 0.55287 0.07279 -0.80673 -0.10562 0.01343 18 6 H 1S 0.01343 0.01322 0.00996 -0.00218 0.55287 19 7 H 1S 0.03982 -0.05911 0.02668 -0.02001 -0.01270 20 8 H 1S -0.01270 0.01419 -0.00702 0.02011 0.03982 21 9 H 1S 0.55216 0.24677 0.30651 0.70772 0.00452 22 10 H 1S 0.00452 0.00086 0.01641 0.00242 0.55216 23 11 C 1S 0.01373 0.10900 0.04826 -0.06669 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0.02079 0.00113 -0.01488 0.03089 -0.24244 17 5 H 1S 0.01322 -0.00996 -0.00218 0.04892 -0.00308 18 6 H 1S 0.07280 0.80673 -0.10562 -0.01343 -0.01604 19 7 H 1S 0.01419 0.00702 0.02011 0.56720 -0.42550 20 8 H 1S -0.05911 -0.02668 -0.02001 -0.01954 0.00766 21 9 H 1S 0.00086 -0.01641 0.00242 -0.01653 0.03882 22 10 H 1S 0.24677 -0.30651 0.70772 0.00167 -0.02993 23 11 C 1S 0.00869 0.00408 -0.01254 -0.00625 -0.03933 24 1PX 0.00866 -0.00737 0.01817 0.01330 0.21618 25 1PY -0.02250 0.01018 0.01455 0.00012 0.02932 26 1PZ -0.00303 0.00281 -0.00979 -0.00548 -0.08628 27 12 C 1S 0.10900 -0.04826 -0.06669 -0.00181 -0.02101 28 1PX -0.39979 0.14908 0.22198 0.00221 -0.00769 29 1PY 0.08580 -0.01734 -0.04991 -0.00068 -0.02388 30 1PZ 0.17381 -0.05797 -0.09426 0.00571 -0.00272 31 13 H 1S 0.03440 -0.01418 -0.02080 0.00203 0.00865 32 14 H 1S 0.02490 -0.00040 -0.01253 0.00801 -0.03161 33 15 H 1S 0.03341 -0.01341 -0.01841 0.00161 0.00247 34 16 H 1S 0.01389 -0.00271 -0.01080 0.00072 -0.02823 11 12 13 14 15 11 1PY 0.99308 12 1PZ -0.02304 1.05070 13 4 C 1S -0.48757 0.03089 1.10056 14 1PX 0.01358 -0.24244 -0.05278 1.00956 15 1PY -0.64804 0.01652 -0.02899 0.02693 0.99308 16 1PZ -0.01652 0.31147 -0.03461 0.00523 0.02304 17 5 H 1S -0.06705 0.00971 -0.01343 -0.01604 0.00252 18 6 H 1S -0.00252 -0.00266 0.04892 -0.00308 0.06705 19 7 H 1S 0.38007 -0.56413 -0.01954 0.00766 -0.01995 20 8 H 1S 0.01995 -0.01000 0.56720 -0.42551 -0.38006 21 9 H 1S 0.01708 -0.03439 0.00167 -0.02993 0.00607 22 10 H 1S -0.00607 0.00069 -0.01653 0.03882 -0.01708 23 11 C 1S 0.00579 0.02948 -0.00181 -0.02101 -0.00429 24 1PX -0.02321 -0.17254 0.00221 -0.00769 0.00049 25 1PY -0.00578 -0.02462 0.00068 0.02388 0.00599 26 1PZ 0.01109 0.06740 0.00571 -0.00272 -0.00784 27 12 C 1S 0.00429 0.02367 -0.00625 -0.03933 -0.00579 28 1PX -0.00049 0.01322 0.01330 0.21617 0.02321 29 1PY 0.00599 0.02095 -0.00012 -0.02932 -0.00578 30 1PZ 0.00784 0.00324 -0.00548 -0.08628 -0.01109 31 13 H 1S -0.00212 -0.00719 0.00801 -0.03161 -0.00795 32 14 H 1S 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16 H 1S -0.00104 -0.00233 0.00619 0.00670 0.00308 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.04883 0.85079 23 11 C 1S 0.00531 -0.00851 1.11901 24 1PX -0.02224 0.05383 0.01112 1.02285 25 1PY 0.00135 0.00734 -0.05838 -0.00965 1.02276 26 1PZ 0.01235 -0.01924 -0.00607 0.03901 0.00815 27 12 C 1S -0.00851 0.00531 0.30558 -0.07397 0.49432 28 1PX 0.05383 -0.02224 -0.07398 0.66167 0.05177 29 1PY -0.00734 -0.00135 -0.49432 -0.05179 -0.64642 30 1PZ -0.01924 0.01235 0.03028 -0.22471 -0.02009 31 13 H 1S 0.00609 0.00585 0.55473 0.38384 -0.39859 32 14 H 1S 0.00585 0.00609 -0.00971 0.01902 -0.01500 33 15 H 1S 0.00105 0.00253 0.55445 -0.14433 -0.39653 34 16 H 1S 0.00253 0.00105 -0.00745 0.01684 -0.01203 26 27 28 29 30 26 1PZ 1.11572 27 12 C 1S 0.03027 1.11901 28 1PX -0.22471 0.01112 1.02285 29 1PY 0.02010 0.05838 0.00965 1.02276 30 1PZ 0.19351 -0.00607 0.03901 -0.00815 1.11572 31 13 H 1S 0.59518 -0.00971 0.01902 0.01500 -0.01896 32 14 H 1S -0.01896 0.55473 0.38385 0.39859 0.59518 33 15 H 1S -0.69512 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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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98519 7 1PY 0.00000 1.08813 8 1PZ 0.00000 0.00000 1.07115 9 3 C 1S 0.00000 0.00000 0.00000 1.10056 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00956 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99308 12 1PZ 0.00000 1.05070 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00956 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99308 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05070 17 5 H 1S 0.00000 0.86534 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86250 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02285 29 1PY 0.00000 0.00000 0.00000 1.02276 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86255 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98519 3 1PY 1.08813 4 1PZ 1.07115 5 2 C 1S 1.12397 6 1PX 0.98519 7 1PY 1.08813 8 1PZ 1.07115 9 3 C 1S 1.10056 10 1PX 1.00956 11 1PY 0.99308 12 1PZ 1.05070 13 4 C 1S 1.10056 14 1PX 1.00956 15 1PY 0.99308 16 1PZ 1.05070 17 5 H 1S 0.86534 18 6 H 1S 0.86534 19 7 H 1S 0.86250 20 8 H 1S 0.86250 21 9 H 1S 0.85079 22 10 H 1S 0.85079 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11572 27 12 C 1S 1.11901 28 1PX 1.02285 29 1PY 1.02276 30 1PZ 1.11572 31 13 H 1S 0.86255 32 14 H 1S 0.86255 33 15 H 1S 0.85614 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268441 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268441 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153905 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153904 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865341 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280328 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862552 0.000000 0.000000 0.000000 14 H 0.000000 0.862551 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268441 2 C -0.268441 3 C -0.153905 4 C -0.153904 5 H 0.134659 6 H 0.134659 7 H 0.137503 8 H 0.137503 9 H 0.149206 10 H 0.149206 11 C -0.280328 12 C -0.280328 13 H 0.137448 14 H 0.137449 15 H 0.143857 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015424 2 C 0.015424 3 C -0.016402 4 C -0.016401 11 C 0.000977 12 C 0.000978 APT charges: 1 1 C -0.219740 2 C -0.219738 3 C -0.194371 4 C -0.194369 5 H 0.154926 6 H 0.154927 7 H 0.154274 8 H 0.154274 9 H 0.122228 10 H 0.122228 11 C -0.303757 12 C -0.303756 13 H 0.150696 14 H 0.150697 15 H 0.135704 16 H 0.135703 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057415 2 C 0.057416 3 C -0.040097 4 C -0.040096 11 C -0.017357 12 C -0.017356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440469944627D+02 E-N=-2.461439762444D+02 KE=-2.102706675449D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952669 -0.971434 3 O -0.926217 -0.941260 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588256 -0.586490 9 O -0.530476 -0.499586 10 O -0.512344 -0.489806 11 O -0.501746 -0.505152 12 O -0.462288 -0.453821 13 O -0.461049 -0.480588 14 O -0.440220 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360860 17 O -0.325330 -0.354729 18 V 0.017321 -0.260070 19 V 0.030666 -0.254564 20 V 0.098261 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210098 -0.237065 25 V 0.216293 -0.211597 26 V 0.218228 -0.178891 27 V 0.224918 -0.243705 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189015 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102706675449D+01 Exact polarizability: 62.761 0.000 67.156 6.715 0.000 33.559 Approx polarizability: 52.478 0.000 60.150 7.643 0.000 24.972 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -948.7104 -2.3641 -1.0765 -0.1760 -0.0063 2.7240 Low frequencies --- 4.0329 145.0646 200.5291 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5133775 4.9021425 3.6312849 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 -- -948.7104 145.0646 200.5291 Red. masses -- 6.8315 2.0454 4.7268 Frc consts -- 3.6227 0.0254 0.1120 IR Inten -- 15.7321 0.5778 2.1965 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 0.33 -0.09 -0.09 0.07 -0.05 0.05 -0.24 0.15 0.10 3 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 -0.12 0.08 0.06 4 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 0.12 0.08 -0.06 5 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 0.26 0.14 -0.10 6 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 -0.26 0.14 0.10 7 1 -0.10 0.05 0.13 0.00 0.08 0.10 -0.22 0.04 0.12 8 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 0.04 -0.12 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 0.03 0.10 -0.01 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 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 0.02 -0.21 -0.09 13 1 0.19 0.05 -0.08 0.02 0.28 0.37 0.09 -0.09 0.12 14 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 -0.09 -0.09 -0.12 15 1 0.19 0.05 -0.08 0.20 -0.21 0.29 0.17 -0.30 0.09 16 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 -0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.3176 355.0709 406.8688 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2559 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 -0.03 -0.07 0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 3 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 5 1 -0.03 0.06 0.35 0.09 0.21 0.26 0.06 0.00 0.09 6 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 7 1 0.33 0.04 -0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 8 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 0.39 0.01 -0.36 9 1 -0.12 0.22 0.14 0.02 0.47 -0.07 -0.29 0.02 0.13 10 1 -0.12 -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 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 -0.02 13 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 14 1 -0.03 0.01 -0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 15 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 -0.18 0.06 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 -- 467.4472 592.4201 662.0099 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5579 3.2333 5.9961 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 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 3 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 4 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 5 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 6 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 7 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 8 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 0.03 0.00 -0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 0.01 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 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 13 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 14 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 15 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 16 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 10 11 12 A A A Frequencies -- 712.9454 796.7859 863.1644 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7718 0.0022 9.0548 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 0.00 -0.04 0.02 -0.02 -0.03 0.03 0.00 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 -0.05 0.01 0.03 0.07 0.02 -0.03 0.01 0.00 0.00 5 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 6 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 7 1 0.28 -0.02 -0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 8 1 0.28 0.02 -0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 9 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 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 6 0.03 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 0.03 13 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 14 1 0.04 0.01 -0.04 0.06 0.02 -0.04 -0.22 0.42 -0.16 15 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 0.04 0.42 -0.26 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 -- 897.9687 924.2075 927.0328 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9051 26.7725 0.8794 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 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 3 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 5 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 6 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 7 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 8 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -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 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 13 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 14 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 15 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 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 -- 954.6957 973.5345 1035.6155 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4570 2.0765 0.7640 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 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 3 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 5 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 6 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 7 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 8 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 9 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 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 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 13 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 14 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 15 1 0.21 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 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 -- 1047.8448 1092.2932 1092.6737 Red. masses -- 1.4826 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1485 111.4564 2.0011 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 0.10 -0.04 0.06 -0.02 -0.05 -0.06 0.03 0.04 3 6 0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 -0.02 0.00 4 6 -0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 -0.02 0.00 5 1 -0.39 0.05 -0.28 -0.25 -0.04 0.15 -0.32 -0.03 0.09 6 1 0.39 0.05 0.28 -0.25 0.04 0.15 0.32 -0.03 -0.10 7 1 0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 -0.08 -0.04 8 1 -0.04 -0.20 0.06 0.00 0.06 0.00 0.00 -0.08 0.04 9 1 0.15 -0.31 0.10 -0.33 -0.05 0.11 -0.32 -0.14 0.15 10 1 -0.15 -0.31 -0.10 -0.33 0.05 0.11 0.32 -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 6 0.03 0.00 -0.01 0.04 -0.01 -0.02 -0.09 0.01 0.02 13 1 0.13 0.02 -0.08 -0.31 -0.07 0.16 -0.26 -0.09 0.13 14 1 -0.13 0.02 0.08 -0.30 0.07 0.16 0.26 -0.09 -0.13 15 1 0.20 0.04 -0.05 -0.37 -0.08 0.11 -0.34 -0.01 0.07 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 -- 1132.4208 1176.4479 1247.8514 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3245 3.2346 0.8773 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 0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 3 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 4 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 5 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 6 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 7 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 8 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 9 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 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 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 14 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 15 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 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 -- 1298.0816 1306.1352 1324.1643 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3238 23.8839 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 -0.02 0.01 -0.03 0.00 -0.01 -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 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 6 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 7 1 0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 9 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 10 1 -0.19 -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 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 13 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 14 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 15 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 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 -- 1328.2353 1388.7118 1443.9836 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7920 IR Inten -- 9.6735 15.5371 1.3763 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 0.03 0.02 0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 3 6 0.02 0.03 0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 4 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 5 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 6 1 -0.26 0.00 -0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 7 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 8 1 0.06 -0.17 0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 9 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 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 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 13 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 14 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 15 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 0.30 -0.05 0.12 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 -- 1605.9077 1609.7332 2704.6730 Red. masses -- 8.9514 7.0484 1.0872 Frc consts -- 13.6014 10.7609 4.6858 IR Inten -- 1.6009 0.1671 0.7421 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 2 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 3 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 4 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 5 1 0.05 -0.09 0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 6 1 0.05 0.09 0.04 0.02 -0.16 0.09 0.01 0.08 0.00 7 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 1 0.01 0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 9 1 0.11 0.14 0.01 0.09 0.16 0.09 0.05 0.05 0.14 10 1 0.11 -0.14 0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 11 6 0.01 0.39 -0.01 0.01 0.01 -0.01 0.02 0.00 0.05 12 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 13 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 14 1 -0.11 0.00 -0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 15 1 0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 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 -- 2708.7067 2711.7441 2735.7987 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4455 10.0131 86.9612 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 -0.04 0.04 0.01 -0.04 0.04 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 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.05 -0.36 -0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 6 1 0.05 0.36 -0.01 0.05 0.37 -0.01 0.01 0.06 0.00 7 1 0.09 -0.08 0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 8 1 0.09 0.08 0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 9 1 -0.18 -0.16 -0.53 0.17 0.16 0.49 -0.01 -0.01 -0.03 10 1 -0.18 0.16 -0.53 -0.17 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 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 13 1 0.03 -0.03 0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 14 1 0.03 0.03 0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 15 1 0.00 0.02 0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 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 -- 2752.0777 2758.4344 2762.5911 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8854 90.7853 28.1757 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 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 3 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 0.02 -0.16 -0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 6 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 7 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 8 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 9 1 -0.04 -0.03 -0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 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 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 13 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 14 1 -0.01 -0.01 -0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 15 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 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 -- 2763.7497 2771.6703 2774.1351 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0693 24.7695 140.9028 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 0.01 0.00 0.02 0.01 0.03 0.02 0.01 0.01 0.01 3 6 0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.10 0.01 -0.06 0.51 0.05 0.03 -0.26 -0.03 6 1 -0.01 -0.10 0.01 -0.06 -0.51 0.05 -0.03 -0.26 0.03 7 1 -0.34 0.29 -0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 8 1 -0.34 -0.29 -0.42 0.04 0.03 0.04 0.04 0.03 0.05 9 1 -0.07 -0.07 -0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 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 6 0.00 -0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 13 1 0.07 -0.07 0.11 -0.12 0.13 -0.18 0.21 -0.22 0.31 14 1 0.07 0.07 0.11 -0.12 -0.13 -0.18 -0.21 -0.22 -0.31 15 1 -0.03 -0.10 -0.16 0.04 0.12 0.20 -0.07 -0.22 -0.37 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24760 466.80056 734.93244 X 0.99964 0.00000 0.02685 Y 0.00000 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86619 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09352 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.72 288.52 391.80 510.87 585.39 (Kelvin) 672.55 852.36 952.48 1025.77 1146.40 1241.90 1291.98 1329.73 1333.79 1373.59 1400.70 1490.02 1507.61 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.57 2310.54 2316.04 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 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 0.129066D-45 -45.889187 -105.663758 Total V=0 0.357031D+14 13.552706 31.206259 Vib (Bot) 0.328819D-58 -58.483043 -134.662183 Vib (Bot) 1 0.139974D+01 0.146049 0.336290 Vib (Bot) 2 0.994145D+00 -0.002550 -0.005872 Vib (Bot) 3 0.708850D+00 -0.149445 -0.344111 Vib (Bot) 4 0.517895D+00 -0.285758 -0.657983 Vib (Bot) 5 0.435855D+00 -0.360658 -0.830446 Vib (Bot) 6 0.361616D+00 -0.441752 -1.017172 Vib (Bot) 7 0.254013D+00 -0.595143 -1.370368 Vib (V=0) 0.909599D+01 0.958850 2.207834 Vib (V=0) 1 0.198637D+01 0.298059 0.686307 Vib (V=0) 2 0.161280D+01 0.207581 0.477972 Vib (V=0) 3 0.136745D+01 0.135911 0.312947 Vib (V=0) 4 0.121987D+01 0.086314 0.198746 Vib (V=0) 5 0.116330D+01 0.065692 0.151262 Vib (V=0) 6 0.111706D+01 0.048078 0.110703 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 0.134295D+06 5.128059 11.807792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000141 0.000000045 0.000000067 2 6 -0.000000042 -0.000000028 0.000000022 3 6 0.000000040 0.000000111 -0.000000028 4 6 0.000000080 -0.000000148 -0.000000076 5 1 0.000000017 0.000000012 0.000000022 6 1 0.000000035 -0.000000022 -0.000000002 7 1 0.000000006 0.000000004 0.000000006 8 1 0.000000001 -0.000000001 0.000000009 9 1 0.000000005 0.000000013 -0.000000056 10 1 0.000000057 -0.000000023 0.000000025 11 6 0.000000071 0.000000248 0.000000024 12 6 -0.000000053 -0.000000199 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Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 15:48:10 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "D:\Transition State Computational Experiment\Exercise\Exercise 1\TS identification PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4380792744,1.3956676131,0.5043199832 C,0,0.334254048,-1.4229277902,0.5082361099 C,0,1.233449846,-0.7519862885,-0.2949066519 C,0,1.2853930759,0.6581630639,-0.2968663824 H,0,0.3629618976,2.4694227857,0.3949528554 H,0,0.1803333274,-2.4885464036,0.401843227 H,0,1.793760098,-1.2913362928,-1.0581453912 H,0,1.8837865057,1.1527082668,-1.0615426855 H,0,0.1173507927,1.0385877342,1.4780056836 H,0,0.0407640622,-1.0405176429,1.4808936903 C,0,-1.4296417654,0.7435601322,-0.2429858062 C,0,-1.4805022105,-0.6372591255,-0.2410702723 H,0,-1.929873028,1.3195143688,0.5254505354 H,0,-2.0216733201,-1.1727204963,0.5289064433 H,0,-1.2535151965,1.2884459709,-1.1625963091 H,0,-1.3450324076,-1.196170896,-1.1591500296 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.1147 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3328 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.2754 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.3328 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3818 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.9586 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 121.7654 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 99.9244 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 113.3664 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 102.0635 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.9586 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 121.7654 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 99.9244 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 113.3664 calculate D2E/DX2 analytically ! ! A10 A(6,2,12) 102.0634 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 120.7131 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 120.141 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 118.3418 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 120.7131 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 120.141 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 118.3418 calculate D2E/DX2 analytically ! ! A17 A(1,9,13) 81.3569 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 109.8875 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 89.6109 calculate D2E/DX2 analytically ! ! A20 A(1,11,15) 90.0738 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 98.6135 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 117.0532 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 120.9015 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 120.65 calculate D2E/DX2 analytically ! ! A25 A(13,11,15) 114.2046 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 109.8875 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 89.6109 calculate D2E/DX2 analytically ! ! A28 A(2,12,16) 90.074 calculate D2E/DX2 analytically ! ! A29 A(10,12,11) 98.6134 calculate D2E/DX2 analytically ! ! A30 A(10,12,14) 73.4734 calculate D2E/DX2 analytically ! ! A31 A(10,12,16) 117.0534 calculate D2E/DX2 analytically ! ! A32 A(11,12,14) 120.9015 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 120.65 calculate D2E/DX2 analytically ! ! A34 A(14,12,16) 114.2046 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -170.2598 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.6984 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 33.4751 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -156.9636 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,3) -59.6271 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,8) 109.9343 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,13) -122.7354 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,13) 79.3507 calculate D2E/DX2 analytically ! ! D9 D(4,1,11,12) 52.0715 calculate D2E/DX2 analytically ! ! D10 D(4,1,11,13) 175.0067 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,15) -70.7887 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,12) 176.9207 calculate D2E/DX2 analytically ! ! D13 D(5,1,11,13) -60.1441 calculate D2E/DX2 analytically ! ! D14 D(5,1,11,15) 54.0606 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 170.2599 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,7) 0.6985 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,4) -33.4751 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,7) 156.9636 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,4) 59.6272 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,7) -109.9342 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,11) -52.0719 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,14) -175.007 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,16) 70.7883 calculate D2E/DX2 analytically ! ! D24 D(6,2,12,11) -176.9212 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,14) 60.1437 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,16) -54.061 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,1) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,8) -169.7452 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.7453 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 0.0001 calculate D2E/DX2 analytically ! ! D31 D(1,9,11,13) -123.3602 calculate D2E/DX2 analytically ! ! D32 D(1,11,12,2) 0.0002 calculate D2E/DX2 analytically ! ! D33 D(1,11,12,10) 26.1717 calculate D2E/DX2 analytically ! ! D34 D(1,11,12,14) 102.0112 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,16) -102.4716 calculate D2E/DX2 analytically ! ! D36 D(9,11,12,2) -26.1713 calculate D2E/DX2 analytically ! ! D37 D(9,11,12,10) 0.0002 calculate D2E/DX2 analytically ! ! D38 D(9,11,12,14) 75.8397 calculate D2E/DX2 analytically ! ! D39 D(9,11,12,16) -128.6431 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,2) -102.0107 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,10) -75.8393 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,14) 0.0002 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) 155.5174 calculate D2E/DX2 analytically ! ! D44 D(15,11,12,2) 102.4718 calculate D2E/DX2 analytically ! ! D45 D(15,11,12,10) 128.6433 calculate D2E/DX2 analytically ! ! D46 D(15,11,12,14) -155.5172 calculate D2E/DX2 analytically ! ! D47 D(15,11,12,16) 0.0 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 0.438079 1.395668 0.504320 2 6 0 0.334254 -1.422928 0.508236 3 6 0 1.233450 -0.751986 -0.294907 4 6 0 1.285393 0.658163 -0.296866 5 1 0 0.362962 2.469423 0.394953 6 1 0 0.180333 -2.488546 0.401843 7 1 0 1.793760 -1.291336 -1.058145 8 1 0 1.883787 1.152708 -1.061543 9 1 0 0.117351 1.038588 1.478006 10 1 0 0.040764 -1.040518 1.480894 11 6 0 -1.429642 0.743560 -0.242986 12 6 0 -1.480502 -0.637259 -0.241070 13 1 0 -1.929873 1.319514 0.525451 14 1 0 -2.021673 -1.172720 0.528906 15 1 0 -1.253515 1.288446 -1.162596 16 1 0 -1.345032 -1.196171 -1.159150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820510 0.000000 3 C 2.425653 1.379766 0.000000 4 C 1.379766 2.425653 1.411107 0.000000 5 H 1.081921 3.894105 3.407511 2.147127 0.000000 6 H 3.894105 1.081921 2.147127 3.407511 4.961336 7 H 3.391041 2.145000 1.089669 2.153725 4.278082 8 H 2.145000 3.391041 2.153725 1.089669 2.483551 9 H 1.085558 2.654536 2.755912 2.158522 1.811247 10 H 2.654535 1.085558 2.158522 2.755912 3.688192 11 C 2.114732 2.892980 3.054736 2.716912 2.568851 12 C 2.892983 2.114728 2.716909 3.054735 3.668018 13 H 2.369271 3.556340 3.869200 3.384010 2.568348 14 H 3.556347 2.369267 3.384008 3.869202 4.355415 15 H 2.377309 3.558685 3.331853 2.755504 2.536467 16 H 3.558686 2.377309 2.755501 3.331850 4.332327 6 7 8 9 10 6 H 0.000000 7 H 2.483551 0.000000 8 H 4.278082 2.445704 0.000000 9 H 3.688193 3.830268 3.095581 0.000000 10 H 1.811247 3.095581 3.830268 2.080517 0.000000 11 C 3.668015 3.898154 3.437476 2.332818 2.883884 12 C 2.568847 3.437473 3.898153 2.883890 2.332816 13 H 4.355408 4.815575 4.134050 2.275391 3.219632 14 H 2.568341 4.134046 4.815575 3.219642 2.275391 15 H 4.332328 3.994005 3.141862 2.985713 3.753301 16 H 2.536469 3.141859 3.994000 3.753305 2.985714 11 12 13 14 15 11 C 0.000000 12 C 1.381757 0.000000 13 H 1.082797 2.149058 0.000000 14 H 2.149058 1.082797 2.493927 0.000000 15 H 1.083330 2.146875 1.818771 3.083600 0.000000 16 H 2.146875 1.083330 3.083600 1.818771 2.486304 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 -0.379650 -1.410253 0.509720 2 6 0 -0.379624 1.410257 0.509722 3 6 0 -1.260218 0.705564 -0.285084 4 6 0 -1.260230 -0.705543 -0.285085 5 1 0 -0.265976 -2.480667 0.400881 6 1 0 -0.265933 2.480670 0.400886 7 1 0 -1.846386 1.222869 -1.044150 8 1 0 -1.846407 -1.222836 -1.044153 9 1 0 -0.064126 -1.040261 1.480280 10 1 0 -0.064105 1.040257 1.480281 11 6 0 1.456465 -0.690890 -0.254016 12 6 0 1.456474 0.690867 -0.254018 13 1 0 1.983988 -1.246977 0.510794 14 1 0 1.984008 1.246950 0.510789 15 1 0 1.292807 -1.243164 -1.171520 16 1 0 1.292824 1.243140 -1.171524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991512 3.8661933 2.4556559 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.717433916044 -2.664991503977 0.963231660617 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.717384723488 2.664999415228 0.963234797101 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 -2.381466413876 1.333323071123 -0.538730186672 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.381489607829 -1.333282816975 -0.538732682198 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 -0.502622520146 -4.687781014691 0.757555293652 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 -0.502540131173 4.687786087317 0.757564287868 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 -3.489164547710 2.310887114334 -1.973157653713 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 -3.489203569519 -2.310824439361 -1.973163360733 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 -0.121180154092 -1.965807527975 2.797324596768 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 -0.121141587236 1.965800747435 2.797325605205 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 2.752319313945 -1.305592240622 -0.480020471246 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 C12 Shell 12 SP 6 bf 27 - 30 2.752337433512 1.305549982276 -0.480024481480 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.749194321064 -2.356445891268 0.965260913514 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.749231702239 2.356393883533 0.965250931331 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.443050681293 -2.349239149981 -2.213852142871 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 2.443083287960 2.349194748336 -2.213860287753 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 144.0469944627 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: "D:\Transition State Computational Experiment\Exercise\Exercise 1\TS identification 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) = 0.112860179681 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34936 -0.08932 0.47058 0.36868 -0.04134 2 1PX -0.04147 0.11783 -0.05603 0.05848 0.16478 3 1PY 0.09846 -0.03982 -0.01112 -0.08495 -0.02308 4 1PZ -0.05785 0.03547 -0.05757 0.12103 0.05068 5 2 C 1S 0.34936 -0.08931 -0.47058 0.36868 0.04134 6 1PX -0.04147 0.11783 0.05603 0.05848 -0.16478 7 1PY -0.09846 0.03982 -0.01113 0.08495 -0.02307 8 1PZ -0.05785 0.03547 0.05757 0.12103 -0.05068 9 3 C 1S 0.42077 -0.30402 -0.28784 -0.26962 0.18319 10 1PX 0.08918 0.01585 -0.08311 0.14989 -0.01603 11 1PY -0.06851 0.06944 -0.20465 0.20395 0.12114 12 1PZ 0.05900 -0.01162 -0.06470 0.17738 0.00871 13 4 C 1S 0.42077 -0.30402 0.28784 -0.26962 -0.18319 14 1PX 0.08918 0.01585 0.08311 0.14988 0.01603 15 1PY 0.06851 -0.06943 -0.20466 -0.20395 0.12114 16 1PZ 0.05900 -0.01162 0.06470 0.17738 -0.00871 17 5 H 1S 0.12145 -0.01629 0.22680 0.21652 0.00735 18 6 H 1S 0.12145 -0.01629 -0.22680 0.21652 -0.00735 19 7 H 1S 0.13872 -0.12363 -0.13519 -0.18306 0.11911 20 8 H 1S 0.13872 -0.12363 0.13519 -0.18306 -0.11911 21 9 H 1S 0.16153 -0.00775 0.17524 0.23629 0.03396 22 10 H 1S 0.16153 -0.00775 -0.17524 0.23629 -0.03396 23 11 C 1S 0.27704 0.50618 0.11935 -0.12801 0.40900 24 1PX -0.04593 0.04485 -0.03282 -0.05738 0.03695 25 1PY 0.06286 0.14402 -0.08516 -0.08314 -0.27844 26 1PZ 0.01256 -0.00510 0.01093 0.06220 -0.00319 27 12 C 1S 0.27704 0.50618 -0.11935 -0.12801 -0.40900 28 1PX -0.04593 0.04485 0.03282 -0.05738 -0.03695 29 1PY -0.06286 -0.14402 -0.08517 0.08315 -0.27844 30 1PZ 0.01256 -0.00510 -0.01093 0.06220 0.00319 31 13 H 1S 0.11321 0.21069 0.07933 -0.01904 0.28971 32 14 H 1S 0.11321 0.21069 -0.07932 -0.01904 -0.28971 33 15 H 1S 0.11892 0.19663 0.08208 -0.05941 0.27196 34 16 H 1S 0.11892 0.19663 -0.08207 -0.05941 -0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23981 0.06010 -0.00922 -0.00422 0.02878 2 1PX 0.14989 -0.01549 0.08310 0.24091 0.00974 3 1PY -0.11918 -0.34623 -0.09873 -0.04817 -0.04904 4 1PZ 0.25303 -0.15536 0.15882 0.30682 0.14786 5 2 C 1S -0.23980 0.06010 -0.00922 -0.00422 0.02878 6 1PX -0.14989 -0.01549 0.08310 0.24091 0.00974 7 1PY -0.11917 0.34623 0.09873 0.04816 0.04904 8 1PZ -0.25303 -0.15536 0.15882 0.30682 0.14786 9 3 C 1S 0.28060 0.00137 0.02506 -0.01989 -0.01978 10 1PX -0.07045 -0.13023 -0.20765 -0.18649 -0.14027 11 1PY 0.16663 0.29723 -0.03801 -0.28611 0.05529 12 1PZ -0.11741 -0.23165 -0.13231 -0.16011 -0.07084 13 4 C 1S -0.28060 0.00137 0.02506 -0.01989 -0.01978 14 1PX 0.07046 -0.13023 -0.20765 -0.18648 -0.14027 15 1PY 0.16663 -0.29723 0.03801 0.28611 -0.05529 16 1PZ 0.11741 -0.23165 -0.13231 -0.16011 -0.07084 17 5 H 1S 0.18742 0.26313 0.05771 0.03526 0.03389 18 6 H 1S -0.18742 0.26313 0.05771 0.03526 0.03389 19 7 H 1S 0.25961 0.24392 0.13830 0.04722 0.10223 20 8 H 1S -0.25961 0.24392 0.13830 0.04722 0.10223 21 9 H 1S 0.24393 -0.14806 0.10463 0.23686 0.10528 22 10 H 1S -0.24393 -0.14806 0.10463 0.23686 0.10529 23 11 C 1S -0.14379 0.01035 -0.00305 -0.02074 0.02208 24 1PX -0.03183 0.00560 0.20021 -0.10985 -0.11571 25 1PY 0.09366 -0.09572 -0.04465 -0.19080 0.56139 26 1PZ 0.04972 -0.13627 0.42617 -0.22202 -0.02991 27 12 C 1S 0.14379 0.01034 -0.00305 -0.02074 0.02208 28 1PX 0.03183 0.00560 0.20021 -0.10984 -0.11572 29 1PY 0.09366 0.09572 0.04465 0.19080 -0.56139 30 1PZ -0.04972 -0.13627 0.42617 -0.22202 -0.02990 31 13 H 1S -0.07765 -0.02117 0.28216 -0.07456 -0.25521 32 14 H 1S 0.07765 -0.02117 0.28216 -0.07456 -0.25521 33 15 H 1S -0.12473 0.11913 -0.24209 0.19874 -0.17007 34 16 H 1S 0.12474 0.11913 -0.24209 0.19873 -0.17007 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05074 0.00702 -0.05268 -0.00573 0.01051 2 1PX -0.08748 0.31292 0.11381 0.07425 -0.10598 3 1PY 0.48469 -0.04636 0.01141 0.32991 -0.05691 4 1PZ 0.11762 -0.22627 0.29473 0.03734 -0.23675 5 2 C 1S -0.05074 0.00702 0.05268 -0.00573 -0.01051 6 1PX 0.08749 0.31291 -0.11382 0.07424 0.10598 7 1PY 0.48469 0.04635 0.01141 -0.32991 -0.05690 8 1PZ -0.11761 -0.22629 -0.29471 0.03735 0.23675 9 3 C 1S -0.06367 -0.02309 -0.06558 -0.04696 0.02028 10 1PX -0.14279 0.28465 0.25117 0.04236 -0.14716 11 1PY 0.00406 -0.18483 -0.02540 0.38707 -0.00538 12 1PZ -0.20134 -0.27617 0.20670 -0.19843 -0.13756 13 4 C 1S 0.06367 -0.02308 0.06558 -0.04696 -0.02028 14 1PX 0.14278 0.28464 -0.25119 0.04236 0.14716 15 1PY 0.00405 0.18483 -0.02541 -0.38707 -0.00538 16 1PZ 0.20134 -0.27618 -0.20668 -0.19843 0.13756 17 5 H 1S -0.34735 0.08495 -0.05381 -0.26969 0.06257 18 6 H 1S 0.34735 0.08496 0.05380 -0.26969 -0.06257 19 7 H 1S 0.12695 -0.05448 -0.27262 0.22248 0.16190 20 8 H 1S -0.12695 -0.05446 0.27262 0.22248 -0.16190 21 9 H 1S 0.18668 -0.09126 0.20047 0.15849 -0.18451 22 10 H 1S -0.18668 -0.09127 -0.20047 0.15849 0.18451 23 11 C 1S 0.02236 -0.01004 -0.00109 -0.00357 0.00034 24 1PX 0.00027 -0.30323 0.11917 -0.16842 0.15854 25 1PY -0.00353 0.03417 0.00184 -0.10865 -0.00096 26 1PZ 0.04546 0.18956 0.26981 0.04928 0.37578 27 12 C 1S -0.02236 -0.01004 0.00109 -0.00357 -0.00034 28 1PX -0.00027 -0.30324 -0.11915 -0.16842 -0.15854 29 1PY -0.00353 -0.03417 0.00184 0.10865 -0.00096 30 1PZ -0.04546 0.18954 -0.26982 0.04928 -0.37578 31 13 H 1S 0.03497 -0.02499 0.20544 0.00884 0.28240 32 14 H 1S -0.03497 -0.02501 -0.20543 0.00884 -0.28240 33 15 H 1S -0.02447 -0.09170 -0.19978 0.03131 -0.27944 34 16 H 1S 0.02447 -0.09169 0.19978 0.03132 0.27944 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 0.05753 0.04446 0.08129 -0.01821 0.04925 2 1PX 0.46801 0.03518 0.47981 0.03024 0.34797 3 1PY 0.16007 0.03823 0.14469 -0.00642 0.09821 4 1PZ -0.26440 0.04254 -0.28364 -0.02153 -0.17991 5 2 C 1S -0.05752 0.04447 0.08129 0.01821 -0.04925 6 1PX -0.46799 0.03527 0.47981 -0.03023 -0.34797 7 1PY 0.16006 -0.03826 -0.14470 -0.00642 0.09822 8 1PZ 0.26441 0.04249 -0.28364 0.02152 0.17991 9 3 C 1S -0.00049 -0.00637 0.00425 -0.01677 -0.05368 10 1PX -0.20655 0.34181 -0.22891 0.34363 0.30369 11 1PY 0.03528 -0.02184 0.04735 -0.00929 -0.00289 12 1PZ 0.25410 -0.29666 0.20904 -0.29250 -0.29853 13 4 C 1S 0.00048 -0.00637 0.00425 0.01677 0.05368 14 1PX 0.20662 0.34177 -0.22890 -0.34363 -0.30369 15 1PY 0.03528 0.02183 -0.04735 -0.00928 -0.00289 16 1PZ -0.25416 -0.29660 0.20903 0.29250 0.29853 17 5 H 1S -0.04132 -0.00872 -0.00709 -0.00185 0.02129 18 6 H 1S 0.04132 -0.00873 -0.00709 0.00185 -0.02129 19 7 H 1S -0.05373 0.00666 0.03355 0.01098 0.00101 20 8 H 1S 0.05374 0.00665 0.03355 -0.01098 -0.00101 21 9 H 1S 0.00663 0.09705 -0.01202 -0.07275 -0.01733 22 10 H 1S -0.00661 0.09705 -0.01202 0.07275 0.01733 23 11 C 1S -0.02557 -0.07512 -0.04536 0.07011 -0.05848 24 1PX -0.21791 0.47734 0.21412 -0.48716 0.34847 25 1PY 0.02272 0.10000 0.04215 -0.07028 0.05631 26 1PZ 0.10894 -0.18580 -0.09086 0.19701 -0.14647 27 12 C 1S 0.02555 -0.07512 -0.04536 -0.07011 0.05848 28 1PX 0.21801 0.47729 0.21410 0.48716 -0.34847 29 1PY 0.02269 -0.10001 -0.04215 -0.07029 0.05631 30 1PZ -0.10897 -0.18578 -0.09085 -0.19701 0.14647 31 13 H 1S -0.05218 -0.01008 -0.04855 -0.04306 -0.00079 32 14 H 1S 0.05218 -0.01009 -0.04855 0.04306 0.00079 33 15 H 1S -0.07567 -0.02350 -0.04274 -0.03128 0.00195 34 16 H 1S 0.07567 -0.02351 -0.04274 0.03128 -0.00195 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03955 -0.14401 -0.02920 -0.01866 0.14537 2 1PX -0.13003 0.22021 0.00107 0.00919 -0.10937 3 1PY 0.22591 -0.08927 0.00193 -0.03997 0.40400 4 1PZ -0.02702 0.31190 -0.00552 -0.01830 0.07991 5 2 C 1S -0.03955 -0.14401 0.02920 -0.01866 0.14537 6 1PX 0.13004 0.22021 -0.00107 0.00920 -0.10938 7 1PY 0.22591 0.08926 0.00194 0.03997 -0.40400 8 1PZ 0.02702 0.31191 0.00552 -0.01830 0.07990 9 3 C 1S -0.14341 0.07214 0.00624 0.02409 -0.24199 10 1PX 0.05715 0.29668 0.00662 0.00117 -0.07229 11 1PY 0.56923 0.06226 -0.03702 0.01723 -0.15070 12 1PZ 0.04737 0.29519 -0.00634 0.00458 -0.06971 13 4 C 1S 0.14341 0.07214 -0.00624 0.02409 -0.24199 14 1PX -0.05714 0.29668 -0.00662 0.00117 -0.07229 15 1PY 0.56923 -0.06227 -0.03702 -0.01723 0.15070 16 1PZ -0.04737 0.29519 0.00634 0.00458 -0.06971 17 5 H 1S 0.24692 0.04557 0.02658 -0.02823 0.29823 18 6 H 1S -0.24692 0.04557 -0.02658 -0.02823 0.29823 19 7 H 1S -0.11076 0.31075 0.01450 -0.02076 0.16610 20 8 H 1S 0.11076 0.31075 -0.01451 -0.02076 0.16610 21 9 H 1S -0.07519 -0.20588 0.01955 0.03862 -0.28606 22 10 H 1S 0.07519 -0.20589 -0.01954 0.03862 -0.28606 23 11 C 1S 0.01088 0.00309 0.20516 -0.02493 0.01620 24 1PX -0.00024 -0.01142 -0.06816 -0.17218 -0.00049 25 1PY 0.02359 -0.00186 0.62749 0.02129 -0.01620 26 1PZ 0.00049 -0.00453 0.02601 -0.39931 -0.04769 27 12 C 1S -0.01088 0.00309 -0.20516 -0.02493 0.01620 28 1PX 0.00024 -0.01142 0.06816 -0.17218 -0.00049 29 1PY 0.02359 0.00186 0.62749 -0.02132 0.01620 30 1PZ -0.00049 -0.00453 -0.02603 -0.39931 -0.04769 31 13 H 1S 0.00908 0.00537 0.16549 0.41242 0.02796 32 14 H 1S -0.00908 0.00537 -0.16547 0.41243 0.02796 33 15 H 1S 0.00329 -0.00747 0.16665 -0.36573 -0.06333 34 16 H 1S -0.00329 -0.00747 -0.16667 -0.36572 -0.06333 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21335 -0.16686 0.39967 -0.00832 -0.18661 2 1PX 0.23199 -0.01934 0.04586 0.01075 -0.05087 3 1PY -0.03874 -0.11583 -0.14266 0.01539 0.36976 4 1PZ 0.34142 -0.15118 0.14481 -0.01119 0.00779 5 2 C 1S 0.21335 0.16686 0.39967 0.00832 0.18661 6 1PX -0.23199 0.01934 0.04587 -0.01075 0.05087 7 1PY -0.03873 -0.11583 0.14267 0.01539 0.36976 8 1PZ -0.34142 0.15118 0.14481 0.01119 -0.00779 9 3 C 1S -0.35223 -0.34028 -0.00627 0.07378 0.15139 10 1PX -0.24864 0.13162 -0.05831 -0.04253 0.07863 11 1PY -0.03119 0.05531 -0.03318 0.00473 -0.28447 12 1PZ -0.17393 0.15565 -0.08053 -0.07037 0.10164 13 4 C 1S 0.35223 0.34028 -0.00627 -0.07378 -0.15140 14 1PX 0.24865 -0.13161 -0.05830 0.04253 -0.07863 15 1PY -0.03119 0.05531 0.03318 0.00473 -0.28446 16 1PZ 0.17393 -0.15565 -0.08053 0.07037 -0.10164 17 5 H 1S 0.14852 -0.00142 -0.38442 0.00016 0.43425 18 6 H 1S -0.14852 0.00141 -0.38442 -0.00016 -0.43425 19 7 H 1S 0.04822 0.39978 -0.05178 -0.11422 0.11029 20 8 H 1S -0.04822 -0.39979 -0.05178 0.11422 -0.11028 21 9 H 1S -0.20145 0.31414 -0.32121 -0.00304 0.02469 22 10 H 1S 0.20145 -0.31414 -0.32121 0.00304 -0.02469 23 11 C 1S -0.00714 -0.08897 0.09920 -0.47079 -0.02677 24 1PX -0.01919 -0.03850 0.02250 -0.13198 0.00498 25 1PY -0.00766 -0.02378 -0.06791 -0.03109 -0.04026 26 1PZ 0.00276 -0.01452 -0.01957 -0.06231 0.02915 27 12 C 1S 0.00714 0.08897 0.09920 0.47079 0.02677 28 1PX 0.01919 0.03850 0.02250 0.13198 -0.00498 29 1PY -0.00766 -0.02378 0.06791 -0.03109 -0.04026 30 1PZ -0.00276 0.01452 -0.01957 0.06231 -0.02915 31 13 H 1S 0.00311 0.07165 -0.07822 0.40772 -0.02326 32 14 H 1S -0.00311 -0.07165 -0.07822 -0.40772 0.02326 33 15 H 1S 0.00440 0.03595 -0.10352 0.25303 0.01885 34 16 H 1S -0.00440 -0.03595 -0.10352 -0.25303 -0.01885 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09240 0.00117 0.10171 -0.31167 2 1PX -0.12663 -0.00464 0.04620 -0.02347 3 1PY -0.14322 0.02438 0.01127 -0.08962 4 1PZ -0.22873 0.01043 0.05692 -0.17360 5 2 C 1S 0.09240 -0.00117 0.10171 0.31167 6 1PX -0.12663 0.00464 0.04620 0.02347 7 1PY 0.14322 0.02438 -0.01127 -0.08963 8 1PZ -0.22873 -0.01042 0.05692 0.17359 9 3 C 1S -0.29820 0.01265 0.01757 0.06275 10 1PX 0.06807 0.01031 -0.03853 -0.19798 11 1PY -0.24345 -0.02371 0.01496 0.05207 12 1PZ 0.12821 0.01399 -0.02865 -0.26129 13 4 C 1S -0.29820 -0.01265 0.01757 -0.06275 14 1PX 0.06808 -0.01031 -0.03853 0.19798 15 1PY 0.24345 -0.02371 -0.01496 0.05206 16 1PZ 0.12821 -0.01399 -0.02865 0.26129 17 5 H 1S -0.19918 0.02437 -0.06166 0.10419 18 6 H 1S -0.19917 -0.02438 -0.06166 -0.10419 19 7 H 1S 0.39639 0.01093 -0.05133 -0.28376 20 8 H 1S 0.39639 -0.01093 -0.05132 0.28376 21 9 H 1S 0.17201 -0.01597 -0.12835 0.38437 22 10 H 1S 0.17201 0.01596 -0.12835 -0.38437 23 11 C 1S -0.04507 0.10757 -0.35921 0.06478 24 1PX -0.00377 -0.16401 -0.05226 -0.01037 25 1PY 0.03320 0.00527 0.27294 -0.01619 26 1PZ 0.00746 -0.45117 0.04751 0.00112 27 12 C 1S -0.04507 -0.10759 -0.35921 -0.06477 28 1PX -0.00377 0.16401 -0.05227 0.01037 29 1PY -0.03320 0.00525 -0.27294 -0.01619 30 1PZ 0.00746 0.45117 0.04749 -0.00112 31 13 H 1S 0.04083 0.27108 0.33140 -0.05594 32 14 H 1S 0.04083 -0.27106 0.33141 0.05594 33 15 H 1S 0.04562 -0.42631 0.37426 -0.05669 34 16 H 1S 0.04562 0.42633 0.37423 0.05669 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03119 0.98519 3 1PY -0.03049 0.00293 1.08813 4 1PZ 0.03544 0.02438 0.04793 1.07115 5 2 C 1S -0.03375 -0.04138 -0.02946 0.01850 1.12397 6 1PX -0.04138 -0.22931 -0.07224 0.12795 0.03119 7 1PY 0.02946 0.07225 0.02696 -0.04458 0.03049 8 1PZ 0.01850 0.12795 0.04458 -0.11508 0.03544 9 3 C 1S -0.00276 0.00241 -0.01311 -0.00890 0.29853 10 1PX 0.00709 0.00221 0.01876 0.01477 0.36409 11 1PY 0.00748 -0.02565 0.01552 -0.00069 0.23883 12 1PZ -0.01580 0.02079 -0.00114 -0.01488 0.25176 13 4 C 1S 0.29853 -0.33400 0.25611 -0.27037 -0.00276 14 1PX 0.36409 0.19642 0.34413 -0.51659 0.00709 15 1PY -0.23884 0.30661 -0.06652 0.18077 -0.00748 16 1PZ 0.25176 -0.62765 0.12773 0.07684 -0.01580 17 5 H 1S 0.55287 0.07279 -0.80673 -0.10562 0.01343 18 6 H 1S 0.01343 0.01322 0.00996 -0.00218 0.55287 19 7 H 1S 0.03982 -0.05911 0.02668 -0.02001 -0.01270 20 8 H 1S -0.01270 0.01419 -0.00702 0.02011 0.03982 21 9 H 1S 0.55216 0.24677 0.30651 0.70772 0.00452 22 10 H 1S 0.00452 0.00086 0.01641 0.00242 0.55216 23 11 C 1S 0.01373 0.10900 0.04826 -0.06669 -0.00427 24 1PX -0.13453 -0.39979 -0.14907 0.22197 0.03245 25 1PY -0.01943 -0.08579 -0.01733 0.04991 0.00092 26 1PZ 0.04804 0.17381 0.05797 -0.09426 -0.01398 27 12 C 1S -0.00427 0.00869 -0.00408 -0.01254 0.01373 28 1PX 0.03245 0.00866 0.00737 0.01817 -0.13453 29 1PY -0.00092 0.02250 0.01018 -0.01455 0.01943 30 1PZ -0.01398 -0.00303 -0.00281 -0.00979 0.04804 31 13 H 1S -0.00044 0.02490 0.00040 -0.01253 0.00897 32 14 H 1S 0.00897 0.03440 0.01418 -0.02080 -0.00044 33 15 H 1S 0.00666 0.01389 0.00271 -0.01080 0.00882 34 16 H 1S 0.00882 0.03341 0.01341 -0.01841 0.00666 6 7 8 9 10 6 1PX 0.98519 7 1PY -0.00293 1.08813 8 1PZ 0.02438 -0.04793 1.07115 9 3 C 1S -0.33401 -0.25611 -0.27037 1.10056 10 1PX 0.19641 -0.34413 -0.51660 -0.05278 1.00956 11 1PY -0.30661 -0.06651 -0.18076 0.02899 -0.02693 12 1PZ -0.62765 -0.12772 0.07684 -0.03461 0.00523 13 4 C 1S 0.00241 0.01311 -0.00890 0.28490 -0.01659 14 1PX 0.00221 -0.01876 0.01477 -0.01658 0.36980 15 1PY 0.02565 0.01552 0.00069 0.48757 -0.01360 16 1PZ 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0.99308 12 1PZ -0.02304 1.05070 13 4 C 1S -0.48757 0.03089 1.10056 14 1PX 0.01358 -0.24244 -0.05278 1.00956 15 1PY -0.64804 0.01652 -0.02899 0.02693 0.99308 16 1PZ -0.01652 0.31147 -0.03461 0.00523 0.02304 17 5 H 1S -0.06705 0.00971 -0.01343 -0.01604 0.00252 18 6 H 1S -0.00252 -0.00266 0.04892 -0.00308 0.06705 19 7 H 1S 0.38007 -0.56413 -0.01954 0.00766 -0.01995 20 8 H 1S 0.01995 -0.01000 0.56720 -0.42551 -0.38006 21 9 H 1S 0.01708 -0.03439 0.00167 -0.02993 0.00607 22 10 H 1S -0.00607 0.00069 -0.01653 0.03882 -0.01708 23 11 C 1S 0.00579 0.02948 -0.00181 -0.02101 -0.00429 24 1PX -0.02321 -0.17254 0.00221 -0.00769 0.00049 25 1PY -0.00578 -0.02462 0.00068 0.02388 0.00599 26 1PZ 0.01109 0.06740 0.00571 -0.00272 -0.00784 27 12 C 1S 0.00429 0.02367 -0.00625 -0.03933 -0.00579 28 1PX -0.00049 0.01322 0.01330 0.21617 0.02321 29 1PY 0.00599 0.02095 -0.00012 -0.02932 -0.00578 30 1PZ 0.00784 0.00324 -0.00548 -0.08628 -0.01109 31 13 H 1S -0.00212 -0.00719 0.00801 -0.03161 -0.00795 32 14 H 1S 0.00795 0.03352 0.00203 0.00865 0.00212 33 15 H 1S 0.00098 -0.00104 0.00072 -0.02823 -0.00429 34 16 H 1S 0.00429 0.02078 0.00161 0.00247 -0.00098 16 17 18 19 20 16 1PZ 1.05070 17 5 H 1S -0.00266 0.86534 18 6 H 1S 0.00971 0.00219 0.86534 19 7 H 1S -0.01000 -0.01274 -0.01991 0.86250 20 8 H 1S -0.56413 -0.01991 -0.01274 -0.01510 0.86250 21 9 H 1S 0.00069 -0.00634 0.00060 0.00759 0.07758 22 10 H 1S -0.03439 0.00060 -0.00634 0.07758 0.00759 23 11 C 1S 0.02367 -0.00498 0.00903 0.00346 0.00421 24 1PX 0.01322 0.00256 0.00544 -0.00329 -0.02530 25 1PY -0.02096 -0.00106 0.01366 -0.00007 -0.00142 26 1PZ 0.00324 -0.00025 -0.00214 0.00160 0.00861 27 12 C 1S 0.02948 0.00903 -0.00498 0.00421 0.00346 28 1PX -0.17254 0.00544 0.00256 -0.02530 -0.00329 29 1PY 0.02463 -0.01366 0.00106 0.00142 0.00007 30 1PZ 0.06740 -0.00214 -0.00025 0.00861 0.00160 31 13 H 1S 0.03352 0.00681 -0.00197 0.00247 0.00015 32 14 H 1S -0.00719 -0.00197 0.00681 0.00015 0.00247 33 15 H 1S 0.02078 0.00619 -0.00233 0.00308 0.00670 34 16 H 1S -0.00104 -0.00233 0.00619 0.00670 0.00308 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.04883 0.85079 23 11 C 1S 0.00531 -0.00851 1.11901 24 1PX -0.02224 0.05383 0.01112 1.02285 25 1PY 0.00135 0.00734 -0.05838 -0.00965 1.02276 26 1PZ 0.01235 -0.01924 -0.00607 0.03901 0.00815 27 12 C 1S -0.00851 0.00531 0.30558 -0.07397 0.49432 28 1PX 0.05383 -0.02224 -0.07398 0.66167 0.05177 29 1PY -0.00734 -0.00135 -0.49432 -0.05179 -0.64642 30 1PZ -0.01924 0.01235 0.03028 -0.22471 -0.02009 31 13 H 1S 0.00609 0.00585 0.55473 0.38384 -0.39859 32 14 H 1S 0.00585 0.00609 -0.00971 0.01902 -0.01500 33 15 H 1S 0.00105 0.00253 0.55445 -0.14433 -0.39653 34 16 H 1S 0.00253 0.00105 -0.00745 0.01684 -0.01203 26 27 28 29 30 26 1PZ 1.11572 27 12 C 1S 0.03027 1.11901 28 1PX -0.22471 0.01112 1.02285 29 1PY 0.02010 0.05838 0.00965 1.02276 30 1PZ 0.19351 -0.00607 0.03901 -0.00815 1.11572 31 13 H 1S 0.59518 -0.00971 0.01902 0.01500 -0.01896 32 14 H 1S -0.01896 0.55473 0.38385 0.39859 0.59518 33 15 H 1S -0.69512 -0.00745 0.01684 0.01203 0.00265 34 16 H 1S 0.00265 0.55445 -0.14433 0.39653 -0.69512 31 32 33 34 31 13 H 1S 0.86255 32 14 H 1S -0.02605 0.86255 33 15 H 1S -0.01059 0.07692 0.85614 34 16 H 1S 0.07692 -0.01059 -0.02616 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98519 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98519 7 1PY 0.00000 1.08813 8 1PZ 0.00000 0.00000 1.07115 9 3 C 1S 0.00000 0.00000 0.00000 1.10056 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00956 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99308 12 1PZ 0.00000 1.05070 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00956 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99308 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05070 17 5 H 1S 0.00000 0.86534 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86250 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02285 29 1PY 0.00000 0.00000 0.00000 1.02276 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86255 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98519 3 1PY 1.08813 4 1PZ 1.07115 5 2 C 1S 1.12397 6 1PX 0.98519 7 1PY 1.08813 8 1PZ 1.07115 9 3 C 1S 1.10056 10 1PX 1.00956 11 1PY 0.99308 12 1PZ 1.05070 13 4 C 1S 1.10056 14 1PX 1.00956 15 1PY 0.99308 16 1PZ 1.05070 17 5 H 1S 0.86534 18 6 H 1S 0.86534 19 7 H 1S 0.86250 20 8 H 1S 0.86250 21 9 H 1S 0.85079 22 10 H 1S 0.85079 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11572 27 12 C 1S 1.11901 28 1PX 1.02285 29 1PY 1.02276 30 1PZ 1.11572 31 13 H 1S 0.86255 32 14 H 1S 0.86255 33 15 H 1S 0.85614 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268441 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268441 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153905 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153904 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865341 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280328 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862552 0.000000 0.000000 0.000000 14 H 0.000000 0.862551 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268441 2 C -0.268441 3 C -0.153905 4 C -0.153904 5 H 0.134659 6 H 0.134659 7 H 0.137503 8 H 0.137503 9 H 0.149206 10 H 0.149206 11 C -0.280328 12 C -0.280328 13 H 0.137448 14 H 0.137449 15 H 0.143857 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015424 2 C 0.015424 3 C -0.016402 4 C -0.016401 11 C 0.000977 12 C 0.000978 APT charges: 1 1 C -0.219740 2 C -0.219738 3 C -0.194371 4 C -0.194369 5 H 0.154926 6 H 0.154927 7 H 0.154274 8 H 0.154274 9 H 0.122228 10 H 0.122228 11 C -0.303757 12 C -0.303756 13 H 0.150696 14 H 0.150697 15 H 0.135704 16 H 0.135703 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057415 2 C 0.057416 3 C -0.040097 4 C -0.040096 11 C -0.017357 12 C -0.017356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440469944627D+02 E-N=-2.461439762464D+02 KE=-2.102706675406D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952669 -0.971434 3 O -0.926217 -0.941260 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588256 -0.586490 9 O -0.530476 -0.499586 10 O -0.512344 -0.489806 11 O -0.501746 -0.505152 12 O -0.462288 -0.453821 13 O -0.461049 -0.480588 14 O -0.440220 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360860 17 O -0.325330 -0.354729 18 V 0.017321 -0.260070 19 V 0.030666 -0.254564 20 V 0.098261 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210098 -0.237065 25 V 0.216293 -0.211597 26 V 0.218228 -0.178891 27 V 0.224918 -0.243705 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189015 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102706675406D+01 Exact polarizability: 62.761 0.000 67.156 6.715 0.000 33.559 Approx polarizability: 52.478 0.000 60.150 7.643 0.000 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7104 -2.3642 -1.0765 -0.1760 -0.0063 2.7239 Low frequencies --- 4.0329 145.0646 200.5291 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5133776 4.9021424 3.6312848 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 -- -948.7104 145.0646 200.5291 Red. masses -- 6.8315 2.0454 4.7268 Frc consts -- 3.6227 0.0254 0.1120 IR Inten -- 15.7321 0.5778 2.1965 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 0.33 -0.09 -0.09 0.07 -0.05 0.05 -0.24 0.15 0.10 3 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 -0.12 0.08 0.06 4 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 0.12 0.08 -0.06 5 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 0.26 0.14 -0.10 6 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 -0.26 0.14 0.10 7 1 -0.10 0.05 0.13 0.00 0.08 0.10 -0.22 0.04 0.12 8 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 0.04 -0.12 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 0.03 0.10 -0.01 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 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 0.02 -0.21 -0.09 13 1 0.19 0.05 -0.08 0.02 0.28 0.37 0.09 -0.09 0.12 14 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 -0.09 -0.09 -0.12 15 1 0.19 0.05 -0.08 0.20 -0.21 0.29 0.17 -0.30 0.09 16 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 -0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.3176 355.0709 406.8688 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2559 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 -0.03 -0.07 0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 3 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 5 1 -0.03 0.06 0.35 0.09 0.21 0.26 0.06 0.00 0.09 6 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 7 1 0.33 0.04 -0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 8 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 0.39 0.01 -0.36 9 1 -0.12 0.22 0.14 0.02 0.47 -0.07 -0.29 0.02 0.13 10 1 -0.12 -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 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 -0.02 13 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 14 1 -0.03 0.01 -0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 15 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 -0.18 0.06 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 -- 467.4472 592.4201 662.0098 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5579 3.2333 5.9961 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 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 3 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 4 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 5 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 6 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 7 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 8 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 0.03 0.00 -0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 0.01 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 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 13 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 14 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 15 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 16 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 10 11 12 A A A Frequencies -- 712.9454 796.7859 863.1644 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7718 0.0022 9.0548 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 0.00 -0.04 0.02 -0.02 -0.03 0.03 0.00 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 -0.05 0.01 0.03 0.07 0.02 -0.03 0.01 0.00 0.00 5 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 6 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 7 1 0.28 -0.02 -0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 8 1 0.28 0.02 -0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 9 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 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 6 0.03 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 0.03 13 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 14 1 0.04 0.01 -0.04 0.06 0.02 -0.04 -0.22 0.42 -0.16 15 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 0.04 0.42 -0.26 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 -- 897.9687 924.2075 927.0328 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9051 26.7725 0.8794 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 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 3 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 5 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 6 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 7 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 8 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -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 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 13 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 14 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 15 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 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 -- 954.6957 973.5345 1035.6155 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4570 2.0765 0.7640 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 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 3 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 5 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 6 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 7 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 8 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 9 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 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 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 13 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 14 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 15 1 0.21 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 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 -- 1047.8448 1092.2932 1092.6737 Red. masses -- 1.4826 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1485 111.4564 2.0011 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 0.10 -0.04 0.06 -0.02 -0.05 -0.06 0.03 0.04 3 6 0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 -0.02 0.00 4 6 -0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 -0.02 0.00 5 1 -0.39 0.05 -0.28 -0.25 -0.04 0.15 -0.32 -0.03 0.09 6 1 0.39 0.05 0.28 -0.25 0.04 0.15 0.32 -0.03 -0.10 7 1 0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 -0.08 -0.04 8 1 -0.04 -0.20 0.06 0.00 0.06 0.00 0.00 -0.08 0.04 9 1 0.15 -0.31 0.10 -0.33 -0.05 0.11 -0.32 -0.14 0.15 10 1 -0.15 -0.31 -0.10 -0.33 0.05 0.11 0.32 -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 6 0.03 0.00 -0.01 0.04 -0.01 -0.02 -0.09 0.01 0.02 13 1 0.13 0.02 -0.08 -0.31 -0.07 0.16 -0.26 -0.09 0.13 14 1 -0.13 0.02 0.08 -0.30 0.07 0.16 0.26 -0.09 -0.13 15 1 0.20 0.04 -0.05 -0.37 -0.08 0.11 -0.34 -0.01 0.07 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 -- 1132.4208 1176.4479 1247.8514 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3245 3.2346 0.8773 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 0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 3 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 4 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 5 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 6 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 7 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 8 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 9 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 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 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 14 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 15 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 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 -- 1298.0816 1306.1352 1324.1643 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3238 23.8839 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 -0.02 0.01 -0.03 0.00 -0.01 -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 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 6 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 7 1 0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 9 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 10 1 -0.19 -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 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 13 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 14 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 15 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 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 -- 1328.2353 1388.7118 1443.9836 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7920 IR Inten -- 9.6735 15.5371 1.3763 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 0.03 0.02 0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 3 6 0.02 0.03 0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 4 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 5 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 6 1 -0.26 0.00 -0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 7 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 8 1 0.06 -0.17 0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 9 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 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 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 13 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 14 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 15 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 0.30 -0.05 0.12 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 -- 1605.9077 1609.7332 2704.6730 Red. masses -- 8.9514 7.0484 1.0872 Frc consts -- 13.6014 10.7609 4.6858 IR Inten -- 1.6009 0.1671 0.7421 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 2 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 3 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 4 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 5 1 0.05 -0.09 0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 6 1 0.05 0.09 0.04 0.02 -0.16 0.09 0.01 0.08 0.00 7 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 1 0.01 0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 9 1 0.11 0.14 0.01 0.09 0.16 0.09 0.05 0.05 0.14 10 1 0.11 -0.14 0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 11 6 0.01 0.39 -0.01 0.01 0.01 -0.01 0.02 0.00 0.05 12 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 13 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 14 1 -0.11 0.00 -0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 15 1 0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 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 -- 2708.7067 2711.7441 2735.7987 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4455 10.0131 86.9612 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 -0.04 0.04 0.01 -0.04 0.04 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 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.05 -0.36 -0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 6 1 0.05 0.36 -0.01 0.05 0.37 -0.01 0.01 0.06 0.00 7 1 0.09 -0.08 0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 8 1 0.09 0.08 0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 9 1 -0.18 -0.16 -0.53 0.17 0.16 0.49 -0.01 -0.01 -0.03 10 1 -0.18 0.16 -0.53 -0.17 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 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 13 1 0.03 -0.03 0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 14 1 0.03 0.03 0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 15 1 0.00 0.02 0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 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 -- 2752.0777 2758.4344 2762.5911 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8854 90.7853 28.1757 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 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 3 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 0.02 -0.16 -0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 6 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 7 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 8 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 9 1 -0.04 -0.03 -0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 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 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 13 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 14 1 -0.01 -0.01 -0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 15 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 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 -- 2763.7497 2771.6703 2774.1351 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0693 24.7695 140.9028 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 0.01 0.00 0.02 0.01 0.03 0.02 0.01 0.01 0.01 3 6 0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.10 0.01 -0.06 0.51 0.05 0.03 -0.26 -0.03 6 1 -0.01 -0.10 0.01 -0.06 -0.51 0.05 -0.03 -0.26 0.03 7 1 -0.34 0.29 -0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 8 1 -0.34 -0.29 -0.42 0.04 0.03 0.04 0.04 0.03 0.05 9 1 -0.07 -0.07 -0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 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 6 0.00 -0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 13 1 0.07 -0.07 0.11 -0.12 0.13 -0.18 0.21 -0.22 0.31 14 1 0.07 0.07 0.11 -0.12 -0.13 -0.18 -0.21 -0.22 -0.31 15 1 -0.03 -0.10 -0.16 0.04 0.12 0.20 -0.07 -0.22 -0.37 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24760 466.80056 734.93244 X 0.99964 0.00000 0.02685 Y 0.00000 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86619 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09352 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.72 288.52 391.80 510.87 585.39 (Kelvin) 672.55 852.36 952.48 1025.77 1146.40 1241.90 1291.98 1329.73 1333.79 1373.59 1400.70 1490.02 1507.61 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.57 2310.54 2316.04 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 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 0.129066D-45 -45.889187 -105.663758 Total V=0 0.357031D+14 13.552706 31.206259 Vib (Bot) 0.328819D-58 -58.483043 -134.662183 Vib (Bot) 1 0.139974D+01 0.146049 0.336290 Vib (Bot) 2 0.994145D+00 -0.002550 -0.005872 Vib (Bot) 3 0.708850D+00 -0.149445 -0.344111 Vib (Bot) 4 0.517895D+00 -0.285758 -0.657983 Vib (Bot) 5 0.435855D+00 -0.360658 -0.830446 Vib (Bot) 6 0.361616D+00 -0.441752 -1.017172 Vib (Bot) 7 0.254013D+00 -0.595143 -1.370368 Vib (V=0) 0.909599D+01 0.958850 2.207834 Vib (V=0) 1 0.198637D+01 0.298059 0.686307 Vib (V=0) 2 0.161280D+01 0.207581 0.477972 Vib (V=0) 3 0.136745D+01 0.135911 0.312947 Vib (V=0) 4 0.121987D+01 0.086314 0.198746 Vib (V=0) 5 0.116330D+01 0.065692 0.151262 Vib (V=0) 6 0.111706D+01 0.048078 0.110703 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 0.134295D+06 5.128059 11.807792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000140 0.000000045 0.000000067 2 6 -0.000000040 -0.000000028 0.000000022 3 6 0.000000040 0.000000109 -0.000000028 4 6 0.000000079 -0.000000146 -0.000000075 5 1 0.000000017 0.000000012 0.000000022 6 1 0.000000035 -0.000000021 -0.000000002 7 1 0.000000006 0.000000004 0.000000006 8 1 0.000000001 -0.000000001 0.000000009 9 1 0.000000005 0.000000013 -0.000000056 10 1 0.000000057 -0.000000023 0.000000025 11 6 0.000000070 0.000000247 0.000000024 12 6 -0.000000054 -0.000000198 0.000000005 13 1 -0.000000022 0.000000001 0.000000002 14 1 -0.000000066 0.000000003 0.000000004 15 1 0.000000008 0.000000013 -0.000000018 16 1 0.000000006 -0.000000029 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000247 RMS 0.000000065 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000245 RMS 0.000000033 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 --- -0.09129 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 0.02868 0.03190 Eigenvalues --- 0.03912 0.04279 0.04495 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06877 0.08286 0.09889 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24867 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39935 0.54363 Eigenvalues --- 0.55805 0.63931 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D18 D3 1 -0.56912 -0.51739 -0.21226 -0.19266 0.17149 A17 R9 R15 D4 R5 1 -0.16755 -0.15591 0.15366 0.15362 0.13786 Angle between quadratic step and forces= 78.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R4 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R5 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R6 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R9 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 4.40839 0.00000 0.00000 0.00000 0.00000 4.40839 R13 4.29987 0.00000 0.00000 0.00000 0.00000 4.29987 R14 4.40838 0.00000 0.00000 0.00000 0.00000 4.40839 R15 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R17 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 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 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A2 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A3 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A4 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A5 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A6 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A7 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A8 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A9 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A10 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A11 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A14 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A15 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A16 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A17 1.41995 0.00000 0.00000 0.00000 0.00000 1.41994 A18 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A19 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A20 1.57208 0.00000 0.00000 0.00000 0.00000 1.57209 A21 1.72113 0.00000 0.00000 0.00000 0.00000 1.72113 A22 2.04296 0.00000 0.00000 0.00000 0.00000 2.04296 A23 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A24 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A25 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A26 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A27 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A28 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A29 1.72113 0.00000 0.00000 0.00000 0.00000 1.72113 A30 1.28235 0.00000 0.00000 0.00000 0.00000 1.28235 A31 2.04297 0.00000 0.00000 0.00000 0.00000 2.04296 A32 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A33 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A34 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 D1 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D2 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D3 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D4 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D5 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D6 1.91872 0.00000 0.00000 0.00000 0.00000 1.91871 D7 -2.14214 0.00000 0.00000 0.00000 0.00000 -2.14214 D8 1.38493 0.00000 0.00000 0.00000 0.00000 1.38493 D9 0.90882 0.00000 0.00000 0.00000 0.00000 0.90882 D10 3.05444 0.00000 0.00000 0.00000 0.00000 3.05445 D11 -1.23550 0.00000 0.00000 0.00000 0.00000 -1.23549 D12 3.08785 0.00000 0.00000 0.00000 0.00000 3.08785 D13 -1.04971 0.00000 0.00000 0.00000 0.00000 -1.04971 D14 0.94354 0.00000 0.00000 0.00000 0.00000 0.94354 D15 2.97160 0.00000 0.00000 0.00000 0.00000 2.97159 D16 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D17 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D18 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D19 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D20 -1.91871 0.00000 0.00000 0.00000 0.00000 -1.91871 D21 -0.90883 0.00000 0.00000 0.00000 0.00000 -0.90882 D22 -3.05445 0.00000 0.00000 0.00000 0.00000 -3.05445 D23 1.23549 0.00000 0.00000 0.00000 0.00000 1.23549 D24 -3.08786 0.00000 0.00000 0.00000 0.00000 -3.08785 D25 1.04971 0.00000 0.00000 0.00000 0.00000 1.04971 D26 -0.94354 0.00000 0.00000 0.00000 0.00000 -0.94354 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.96261 0.00000 0.00000 0.00000 0.00000 -2.96261 D29 2.96262 0.00000 0.00000 0.00000 0.00000 2.96261 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.15304 0.00000 0.00000 0.00000 0.00000 -2.15304 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.45678 0.00000 0.00000 0.00000 0.00000 0.45678 D34 1.78043 0.00000 0.00000 0.00000 0.00000 1.78043 D35 -1.78847 0.00000 0.00000 0.00000 0.00000 -1.78847 D36 -0.45677 0.00000 0.00000 0.00000 0.00000 -0.45678 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.32365 0.00000 0.00000 0.00000 0.00000 1.32365 D39 -2.24525 0.00000 0.00000 0.00000 0.00000 -2.24525 D40 -1.78042 0.00000 0.00000 0.00000 0.00000 -1.78043 D41 -1.32365 0.00000 0.00000 0.00000 0.00000 -1.32365 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 D44 1.78847 0.00000 0.00000 0.00000 0.00000 1.78847 D45 2.24525 0.00000 0.00000 0.00000 0.00000 2.24525 D46 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-6.270392D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0856 -DE/DX = 0.0 ! ! R8 R(2,12) 2.1147 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 2.3328 -DE/DX = 0.0 ! ! R13 R(9,13) 2.2754 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3328 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.9586 -DE/DX = 0.0 ! ! A2 A(4,1,9) 121.7654 -DE/DX = 0.0 ! ! A3 A(4,1,11) 99.9244 -DE/DX = 0.0 ! ! A4 A(5,1,9) 113.3664 -DE/DX = 0.0 ! ! A5 A(5,1,11) 102.0635 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.9586 -DE/DX = 0.0 ! ! A7 A(3,2,10) 121.7654 -DE/DX = 0.0 ! ! A8 A(3,2,12) 99.9244 -DE/DX = 0.0 ! ! A9 A(6,2,10) 113.3664 -DE/DX = 0.0 ! ! A10 A(6,2,12) 102.0634 -DE/DX = 0.0 ! ! A11 A(2,3,4) 120.7131 -DE/DX = 0.0 ! ! A12 A(2,3,7) 120.141 -DE/DX = 0.0 ! ! A13 A(4,3,7) 118.3418 -DE/DX = 0.0 ! ! A14 A(1,4,3) 120.7131 -DE/DX = 0.0 ! ! A15 A(1,4,8) 120.141 -DE/DX = 0.0 ! ! A16 A(3,4,8) 118.3418 -DE/DX = 0.0 ! ! A17 A(1,9,13) 81.3569 -DE/DX = 0.0 ! ! A18 A(1,11,12) 109.8875 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.6109 -DE/DX = 0.0 ! ! A20 A(1,11,15) 90.0738 -DE/DX = 0.0 ! ! A21 A(9,11,12) 98.6135 -DE/DX = 0.0 ! ! A22 A(9,11,15) 117.0532 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.9015 -DE/DX = 0.0 ! ! A24 A(12,11,15) 120.65 -DE/DX = 0.0 ! ! A25 A(13,11,15) 114.2046 -DE/DX = 0.0 ! ! A26 A(2,12,11) 109.8875 -DE/DX = 0.0 ! ! A27 A(2,12,14) 89.6109 -DE/DX = 0.0 ! ! A28 A(2,12,16) 90.074 -DE/DX = 0.0 ! ! A29 A(10,12,11) 98.6134 -DE/DX = 0.0 ! ! A30 A(10,12,14) 73.4734 -DE/DX = 0.0 ! ! A31 A(10,12,16) 117.0534 -DE/DX = 0.0 ! ! A32 A(11,12,14) 120.9015 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.65 -DE/DX = 0.0 ! ! A34 A(14,12,16) 114.2046 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -170.2598 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.6984 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 33.4751 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -156.9636 -DE/DX = 0.0 ! ! D5 D(11,1,4,3) -59.6271 -DE/DX = 0.0 ! ! D6 D(11,1,4,8) 109.9343 -DE/DX = 0.0 ! ! D7 D(4,1,9,13) -122.7354 -DE/DX = 0.0 ! ! D8 D(5,1,9,13) 79.3507 -DE/DX = 0.0 ! ! D9 D(4,1,11,12) 52.0715 -DE/DX = 0.0 ! ! D10 D(4,1,11,13) 175.0067 -DE/DX = 0.0 ! ! D11 D(4,1,11,15) -70.7887 -DE/DX = 0.0 ! ! D12 D(5,1,11,12) 176.9207 -DE/DX = 0.0 ! ! D13 D(5,1,11,13) -60.1441 -DE/DX = 0.0 ! ! D14 D(5,1,11,15) 54.0606 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 170.2599 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.6985 -DE/DX = 0.0 ! ! D17 D(10,2,3,4) -33.4751 -DE/DX = 0.0 ! ! D18 D(10,2,3,7) 156.9636 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) 59.6272 -DE/DX = 0.0 ! ! D20 D(12,2,3,7) -109.9342 -DE/DX = 0.0 ! ! D21 D(3,2,12,11) -52.0719 -DE/DX = 0.0 ! ! D22 D(3,2,12,14) -175.007 -DE/DX = 0.0 ! ! D23 D(3,2,12,16) 70.7883 -DE/DX = 0.0 ! ! D24 D(6,2,12,11) -176.9212 -DE/DX = 0.0 ! ! D25 D(6,2,12,14) 60.1437 -DE/DX = 0.0 ! ! D26 D(6,2,12,16) -54.061 -DE/DX = 0.0 ! ! D27 D(2,3,4,1) 0.0001 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -169.7452 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.7453 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 0.0001 -DE/DX = 0.0 ! ! D31 D(1,9,11,13) -123.3602 -DE/DX = 0.0 ! ! D32 D(1,11,12,2) 0.0002 -DE/DX = 0.0 ! ! D33 D(1,11,12,10) 26.1717 -DE/DX = 0.0 ! ! D34 D(1,11,12,14) 102.0112 -DE/DX = 0.0 ! ! D35 D(1,11,12,16) -102.4716 -DE/DX = 0.0 ! ! D36 D(9,11,12,2) -26.1713 -DE/DX = 0.0 ! ! D37 D(9,11,12,10) 0.0002 -DE/DX = 0.0 ! ! D38 D(9,11,12,14) 75.8397 -DE/DX = 0.0 ! ! D39 D(9,11,12,16) -128.6431 -DE/DX = 0.0 ! ! D40 D(13,11,12,2) -102.0107 -DE/DX = 0.0 ! ! D41 D(13,11,12,10) -75.8393 -DE/DX = 0.0 ! ! D42 D(13,11,12,14) 0.0002 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) 155.5174 -DE/DX = 0.0 ! ! D44 D(15,11,12,2) 102.4718 -DE/DX = 0.0 ! ! D45 D(15,11,12,10) 128.6433 -DE/DX = 0.0 ! ! D46 D(15,11,12,14) -155.5172 -DE/DX = 0.0 ! ! D47 D(15,11,12,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C6H10|MH3413|28-Nov-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.4380792744,1.3956676131,0.5043199832|C,0.3342 54048,-1.4229277902,0.5082361099|C,1.233449846,-0.7519862885,-0.294906 6519|C,1.2853930759,0.6581630639,-0.2968663824|H,0.3629618976,2.469422 7857,0.3949528554|H,0.1803333274,-2.4885464036,0.401843227|H,1.7937600 98,-1.2913362928,-1.0581453912|H,1.8837865057,1.1527082668,-1.06154268 55|H,0.1173507927,1.0385877342,1.4780056836|H,0.0407640622,-1.04051764 29,1.4808936903|C,-1.4296417654,0.7435601322,-0.2429858062|C,-1.480502 2105,-0.6372591255,-0.2410702723|H,-1.929873028,1.3195143688,0.5254505 354|H,-2.0216733201,-1.1727204963,0.5289064433|H,-1.2535151965,1.28844 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 15:48:15 2016.