Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7852. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine 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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.92879 -0.0774 0. H -0.81623 -0.59693 -0.94906 H -0.1515 -0.33212 0.71682 C -1.40667 1.25105 -0.02284 H -1.10645 1.95428 0.7378 H -1.72946 1.69709 -0.95112 C -3.4183 -1.02958 -0.03671 H -3.75312 -1.7912 -0.73816 C -3.99177 0.22915 -0.06118 H -4.76453 0.4517 -0.79797 C -3.48162 1.26906 0.72502 H -3.78369 2.28985 0.55376 H -3.09197 1.08543 1.71707 C -2.27118 -1.28164 0.7535 H -2.22355 -0.87306 1.76163 H -1.78483 -2.24831 0.67215 Add virtual bond connecting atoms C14 and C1 Dist= 3.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0876 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.412 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.9545 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0785 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0793 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.0882 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R9 R(7,14) 1.4156 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0907 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3999 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0782 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0815 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0888 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0852 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.9051 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.0513 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4973 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.2219 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 95.3059 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 110.7002 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5201 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.2623 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 114.8575 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 119.8582 calculate D2E/DX2 analytically ! ! A11 A(8,7,14) 118.982 calculate D2E/DX2 analytically ! ! A12 A(9,7,14) 120.5176 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 119.4265 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 120.9901 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 119.0782 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 120.7954 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 121.3521 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 114.0395 calculate D2E/DX2 analytically ! ! A19 A(1,14,7) 103.3944 calculate D2E/DX2 analytically ! ! A20 A(1,14,15) 95.4918 calculate D2E/DX2 analytically ! ! A21 A(1,14,16) 102.2478 calculate D2E/DX2 analytically ! ! A22 A(7,14,15) 119.0444 calculate D2E/DX2 analytically ! ! A23 A(7,14,16) 118.6823 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.5863 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -150.1043 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 5.253 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -8.2453 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 147.112 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 100.115 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -104.5277 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,7) -69.1292 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 169.2524 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 54.6888 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,7) 177.0432 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 55.4249 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -59.1387 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,7) 54.1693 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -67.4491 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.9873 calculate D2E/DX2 analytically ! ! D16 D(8,7,9,10) -1.0785 calculate D2E/DX2 analytically ! ! D17 D(8,7,9,11) -172.8505 calculate D2E/DX2 analytically ! ! D18 D(14,7,9,10) 169.6435 calculate D2E/DX2 analytically ! ! D19 D(14,7,9,11) -2.1285 calculate D2E/DX2 analytically ! ! D20 D(8,7,14,1) 109.339 calculate D2E/DX2 analytically ! ! D21 D(8,7,14,15) -146.4928 calculate D2E/DX2 analytically ! ! D22 D(8,7,14,16) -2.9235 calculate D2E/DX2 analytically ! ! D23 D(9,7,14,1) -61.4634 calculate D2E/DX2 analytically ! ! D24 D(9,7,14,15) 42.7048 calculate D2E/DX2 analytically ! ! D25 D(9,7,14,16) -173.7259 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,12) 166.7294 calculate D2E/DX2 analytically ! ! D27 D(7,9,11,13) -36.5718 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) -5.0708 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) 151.6281 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 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 -0.928793 -0.077399 0.000000 2 1 0 -0.816228 -0.596932 -0.949060 3 1 0 -0.151496 -0.332117 0.716815 4 6 0 -1.406673 1.251049 -0.022835 5 1 0 -1.106455 1.954279 0.737800 6 1 0 -1.729456 1.697091 -0.951117 7 6 0 -3.418297 -1.029577 -0.036711 8 1 0 -3.753122 -1.791201 -0.738163 9 6 0 -3.991771 0.229148 -0.061175 10 1 0 -4.764527 0.451697 -0.797971 11 6 0 -3.481621 1.269065 0.725015 12 1 0 -3.783690 2.289849 0.553758 13 1 0 -3.091970 1.085432 1.717073 14 6 0 -2.271177 -1.281638 0.753498 15 1 0 -2.223548 -0.873061 1.761628 16 1 0 -1.784826 -2.248310 0.672147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087796 0.000000 3 H 1.087610 1.813046 0.000000 4 C 1.411972 2.149779 2.151503 0.000000 5 H 2.168785 3.072199 2.477901 1.078531 0.000000 6 H 2.166679 2.469115 3.064252 1.079282 1.818438 7 C 2.665637 2.791115 3.424360 3.041065 3.853294 8 H 3.385090 3.177436 4.149409 3.908043 4.817876 9 C 3.078887 3.399238 3.958282 2.780015 3.455356 10 H 3.953423 4.087972 4.918231 3.537652 4.242386 11 C 2.975826 3.659070 3.695076 2.205678 2.472063 12 H 3.749793 4.404293 4.482647 2.657400 2.704453 13 H 2.996640 3.888138 3.414140 2.427949 2.378264 14 C 1.954468 2.341880 2.322926 2.786497 3.439183 15 H 2.326543 3.066696 2.382783 2.891961 3.207799 16 H 2.428462 2.508694 2.518245 3.587689 4.257494 6 7 8 9 10 6 H 0.000000 7 C 3.335122 0.000000 8 H 4.038410 1.088216 0.000000 9 C 2.839881 1.383423 2.144079 0.000000 10 H 3.284222 2.141501 2.461119 1.090664 0.000000 11 C 2.462256 2.422394 3.402915 1.399920 2.152539 12 H 2.614553 3.391276 4.280767 2.160539 2.483549 13 H 3.057746 2.766859 3.839313 2.169108 3.086181 14 C 3.474478 1.415574 2.163531 2.430352 3.410029 15 H 3.769455 2.164705 3.071080 2.768409 3.842279 16 H 4.266643 2.157781 2.464166 3.397965 4.281344 11 12 13 14 15 11 C 0.000000 12 H 1.078228 0.000000 13 H 1.081540 1.811739 0.000000 14 C 2.823486 3.883698 2.684250 0.000000 15 H 2.691843 3.727867 2.142857 1.088820 0.000000 16 H 3.905616 4.960278 3.730192 1.085177 1.808523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597192 0.160023 -0.236297 2 1 0 -1.709756 0.679556 -1.185357 3 1 0 -2.374488 0.414742 0.480518 4 6 0 -1.119314 -1.168425 -0.259132 5 1 0 -1.419532 -1.871655 0.501503 6 1 0 -0.796531 -1.614468 -1.187414 7 6 0 0.892313 1.112198 -0.273008 8 1 0 1.227139 1.873821 -0.974460 9 6 0 1.465786 -0.146528 -0.297472 10 1 0 2.238542 -0.369078 -1.034268 11 6 0 0.955634 -1.186444 0.488718 12 1 0 1.257702 -2.207229 0.317461 13 1 0 0.565984 -1.002811 1.480776 14 6 0 -0.254806 1.364260 0.517201 15 1 0 -0.302436 0.955683 1.525331 16 1 0 -0.741156 2.330933 0.435850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4623047 3.7991291 2.4420415 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.018255070371 0.302399893998 -0.446536616022 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.230970822225 1.284175256223 -2.240000099699 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.487132901480 0.783749055659 0.908047421922 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.115195994135 -2.208004176229 -0.489688512267 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.682527513743 -3.536915550603 0.947703324821 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -1.505225614388 -3.050902189220 -2.243887266354 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 1.686228024490 2.101749456746 -0.515910352087 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 2.318957439156 3.541009414307 -1.841462527452 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 C9 Shell 9 SP 6 bf 18 - 21 2.769933751150 -0.276897472052 -0.562140612202 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 H10 Shell 10 S 6 bf 22 - 22 4.230230414545 -0.697456022641 -1.954483268007 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 1.805887421790 -2.242054555630 0.923543176212 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.376712609137 -4.171057495040 0.599914347872 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 1.069554193381 -1.895037523947 2.798261104150 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -0.481514000758 2.578078520315 0.977368245655 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -0.571520765740 1.805980002575 2.882457852001 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 -1.400581831632 4.404825049804 0.823637135018 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 143.7329915421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111599534484 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.71D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.42D-03 Max=4.14D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.57D-04 Max=7.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.48D-04 Max=1.33D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.84D-06 Max=1.67D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.50D-07 Max=6.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=1.47D-07 Max=1.78D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.79D-08 Max=2.45D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.86D-09 Max=2.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05125 -0.95090 -0.91649 -0.80737 -0.75088 Alpha occ. eigenvalues -- -0.65481 -0.61583 -0.58610 -0.52500 -0.51136 Alpha occ. eigenvalues -- -0.49566 -0.46847 -0.45960 -0.43989 -0.42977 Alpha occ. eigenvalues -- -0.34121 -0.30960 Alpha virt. eigenvalues -- 0.00925 0.03877 0.10224 0.18765 0.19094 Alpha virt. eigenvalues -- 0.20114 0.20976 0.21606 0.21673 0.22718 Alpha virt. eigenvalues -- 0.23053 0.23364 0.23958 0.24113 0.24228 Alpha virt. eigenvalues -- 0.24308 0.24947 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05125 -0.95090 -0.91649 -0.80737 -0.75088 1 1 C 1S 0.28503 0.51790 -0.00017 -0.09389 0.41300 2 1PX 0.06429 -0.00307 0.01120 0.02758 -0.15099 3 1PY -0.03030 -0.11931 0.13884 0.12417 0.22429 4 1PZ 0.01264 -0.00618 0.02133 0.06843 -0.01401 5 2 H 1S 0.12255 0.21512 0.02845 -0.04497 0.27091 6 3 H 1S 0.11579 0.22910 0.02320 -0.00738 0.28485 7 4 C 1S 0.25754 0.45900 -0.25020 -0.17102 -0.41111 8 1PX 0.01468 -0.09792 -0.02832 0.07900 -0.06517 9 1PY 0.07714 0.12355 0.03839 -0.03158 0.26924 10 1PZ 0.01059 -0.00546 -0.00402 0.05584 0.00381 11 5 H 1S 0.10366 0.18871 -0.13305 -0.05329 -0.29039 12 6 H 1S 0.10959 0.17597 -0.13364 -0.08514 -0.27266 13 7 C 1S 0.43584 -0.24248 0.31818 -0.27668 -0.16319 14 1PX -0.04920 -0.08830 -0.14079 -0.21496 0.05942 15 1PY -0.10608 0.09401 0.13966 0.10942 -0.12123 16 1PZ 0.05360 0.00890 0.05996 0.16914 -0.03705 17 8 H 1S 0.14512 -0.09536 0.15416 -0.18068 -0.10046 18 9 C 1S 0.42577 -0.36153 -0.22353 -0.23883 0.19702 19 1PX -0.10698 0.01282 -0.01256 -0.04727 0.07471 20 1PY 0.04213 -0.03207 0.22750 -0.26570 -0.08783 21 1PZ 0.05498 -0.02076 -0.05713 0.16967 -0.01826 22 10 H 1S 0.14062 -0.15095 -0.11067 -0.16023 0.13880 23 11 C 1S 0.32422 -0.18094 -0.44736 0.39496 0.01679 24 1PX 0.00264 -0.08988 -0.03474 -0.00191 0.13458 25 1PY 0.10917 -0.08245 0.00137 -0.09404 0.07758 26 1PZ -0.05287 0.04513 0.04640 0.10667 -0.06143 27 12 H 1S 0.11138 -0.06168 -0.22187 0.22639 -0.01261 28 13 H 1S 0.14906 -0.04760 -0.17704 0.24085 -0.05103 29 14 C 1S 0.36405 0.04519 0.46619 0.36064 -0.07828 30 1PX 0.07481 -0.12448 0.06682 -0.08154 -0.17082 31 1PY -0.06824 -0.01427 0.05052 0.05455 -0.04833 32 1PZ -0.05738 0.01362 -0.04788 0.12150 0.01406 33 15 H 1S 0.16500 0.03577 0.17372 0.23118 -0.01410 34 16 H 1S 0.13093 0.04408 0.22835 0.21182 -0.01192 6 7 8 9 10 O O O O O Eigenvalues -- -0.65481 -0.61583 -0.58610 -0.52500 -0.51136 1 1 C 1S 0.13754 -0.01484 0.00148 -0.01774 0.03795 2 1PX -0.06565 -0.04333 -0.21473 0.01107 0.31137 3 1PY 0.05482 0.08933 -0.04259 0.19099 -0.43480 4 1PZ -0.09051 -0.12002 0.42362 -0.21017 0.00867 5 2 H 1S 0.13888 0.09902 -0.24283 0.18286 -0.16617 6 3 H 1S 0.05925 -0.02195 0.28721 -0.07047 -0.21490 7 4 C 1S -0.13042 0.02743 -0.00560 -0.01678 0.02136 8 1PX 0.00033 0.02321 -0.17392 0.14540 -0.05370 9 1PY 0.09841 -0.11613 -0.10688 -0.12673 0.53214 10 1PZ 0.01689 -0.12648 0.42751 -0.25064 -0.03517 11 5 H 1S -0.08919 0.00229 0.28008 -0.09243 -0.24938 12 6 H 1S -0.09970 0.12691 -0.25025 0.20877 -0.13828 13 7 C 1S 0.28945 -0.00441 0.03709 -0.03477 0.00013 14 1PX -0.01013 0.01724 0.21499 0.31236 0.04187 15 1PY 0.20209 0.32691 0.06419 -0.17291 0.09448 16 1PZ -0.11753 -0.22393 -0.11798 -0.13168 -0.02111 17 8 H 1S 0.27460 0.24530 0.14440 0.02559 0.06931 18 9 C 1S -0.28435 0.01500 0.00510 -0.01312 -0.04582 19 1PX -0.13645 0.26012 0.15792 0.07616 0.17928 20 1PY 0.12432 -0.20300 0.13159 0.34483 0.00859 21 1PZ 0.10427 -0.24828 -0.10141 -0.12688 -0.15356 22 10 H 1S -0.25776 0.26559 0.10616 0.04472 0.14523 23 11 C 1S 0.23739 0.04716 0.00394 -0.00486 0.00173 24 1PX -0.08453 0.14218 -0.03526 -0.18167 0.03579 25 1PY -0.18690 -0.29848 -0.12021 -0.12292 -0.21563 26 1PZ 0.23696 -0.16586 0.17058 0.33974 0.05518 27 12 H 1S 0.19208 0.25218 0.05483 0.01194 0.14674 28 13 H 1S 0.23659 -0.14666 0.11816 0.25604 0.01352 29 14 C 1S -0.23124 0.06412 -0.02384 -0.00317 0.04025 30 1PX 0.16591 -0.13177 -0.10060 -0.22765 0.06603 31 1PY -0.03579 0.32778 0.04049 -0.02068 -0.13898 32 1PZ -0.26571 -0.12831 0.17084 0.31867 0.18210 33 15 H 1S -0.25086 -0.12989 0.10370 0.23038 0.17799 34 16 H 1S -0.16870 0.27051 0.03560 0.04787 -0.10971 11 12 13 14 15 O O O O O Eigenvalues -- -0.49566 -0.46847 -0.45960 -0.43989 -0.42977 1 1 C 1S -0.01109 0.00053 0.00169 -0.00985 -0.00265 2 1PX 0.09937 0.34689 0.02498 -0.13366 -0.14528 3 1PY -0.19206 0.10241 0.04153 -0.21503 -0.07047 4 1PZ -0.07052 0.07849 -0.32792 -0.11391 0.36461 5 2 H 1S -0.03085 -0.02835 0.23773 -0.00114 -0.27813 6 3 H 1S -0.12650 -0.13128 -0.18675 -0.03448 0.26761 7 4 C 1S 0.03982 0.00330 -0.00251 0.00947 0.00215 8 1PX -0.05837 0.18035 -0.18216 -0.23456 0.10746 9 1PY 0.20002 0.08466 -0.09640 0.07874 0.05415 10 1PZ 0.03680 0.26720 0.22528 -0.01959 -0.34710 11 5 H 1S -0.04524 0.07427 0.22097 0.00156 -0.25429 12 6 H 1S -0.08666 -0.15062 -0.17362 -0.06698 0.25295 13 7 C 1S -0.07271 -0.05116 -0.04226 0.03701 -0.01351 14 1PX 0.14270 -0.17805 -0.17481 0.18399 -0.17645 15 1PY 0.14534 -0.32374 0.01833 -0.29543 -0.06846 16 1PZ -0.14676 -0.21607 0.27106 0.24983 0.16040 17 8 H 1S 0.14037 -0.14392 -0.19711 -0.23677 -0.18444 18 9 C 1S 0.05832 0.00977 0.04618 0.04603 0.02236 19 1PX 0.00173 -0.21046 0.35725 -0.06394 0.16205 20 1PY -0.08929 0.12777 0.01217 0.33887 0.06824 21 1PZ 0.16907 -0.29026 -0.12176 0.19576 -0.14120 22 10 H 1S -0.03782 0.02100 0.29632 -0.17943 0.18290 23 11 C 1S 0.04942 -0.00920 -0.06096 -0.00106 -0.02270 24 1PX -0.06937 -0.25659 0.00267 0.19137 -0.09094 25 1PY 0.45320 -0.15726 -0.00520 -0.26043 -0.01570 26 1PZ 0.21356 -0.04563 0.32137 -0.02482 0.25696 27 12 H 1S -0.33794 0.06053 -0.07232 0.24798 -0.05501 28 13 H 1S 0.23115 0.01047 0.19663 -0.13265 0.18224 29 14 C 1S -0.03697 0.03730 0.05125 0.00189 0.02412 30 1PX -0.20615 -0.31266 0.24404 0.01122 0.09645 31 1PY 0.39009 -0.01846 -0.01642 0.37718 0.08163 32 1PZ -0.06321 -0.32113 -0.15762 -0.01256 -0.27343 33 15 H 1S -0.14593 -0.18808 -0.08441 -0.14628 -0.20547 34 16 H 1S 0.31408 0.13875 -0.06019 0.27355 0.05500 16 17 18 19 20 O O V V V Eigenvalues -- -0.34121 -0.30960 0.00925 0.03877 0.10224 1 1 C 1S 0.05702 0.06871 -0.00590 -0.11767 0.10203 2 1PX 0.40058 0.08256 -0.06381 -0.39303 0.34933 3 1PY 0.22331 0.11887 -0.03037 -0.25679 0.22879 4 1PZ 0.19723 0.04224 -0.02535 -0.19603 0.17896 5 2 H 1S -0.05775 0.06435 0.06062 -0.00458 0.00406 6 3 H 1S -0.05602 0.05332 0.07987 0.00680 0.00738 7 4 C 1S 0.05046 0.04367 0.08855 0.01828 -0.04875 8 1PX 0.09671 0.53273 0.53944 0.15755 -0.30362 9 1PY -0.04831 0.12231 0.09859 0.03075 -0.04776 10 1PZ 0.00437 0.21571 0.21345 0.05987 -0.12089 11 5 H 1S 0.04173 -0.03820 0.01327 -0.05250 0.01112 12 6 H 1S 0.07264 -0.03615 0.01773 -0.04615 0.01592 13 7 C 1S 0.01119 0.00068 -0.00457 -0.01821 -0.05215 14 1PX 0.17200 0.30445 -0.27515 -0.21725 -0.24532 15 1PY 0.06252 0.18494 -0.16588 -0.08161 -0.11479 16 1PZ 0.10477 0.39586 -0.31182 -0.21577 -0.31442 17 8 H 1S 0.03947 -0.03415 -0.02263 0.03337 -0.01579 18 9 C 1S 0.00148 0.00177 0.00040 0.01576 0.04413 19 1PX 0.35187 0.13202 0.02903 0.40256 0.24320 20 1PY 0.12039 0.05383 0.03987 0.14226 0.10822 21 1PZ 0.41405 0.06542 0.02764 0.39921 0.27175 22 10 H 1S -0.05581 0.04843 -0.04126 0.01357 -0.00401 23 11 C 1S -0.05644 0.01703 -0.08350 0.03355 0.03959 24 1PX 0.39262 -0.38194 0.45797 -0.30954 -0.28888 25 1PY -0.00263 -0.03639 0.02678 -0.03634 -0.02533 26 1PZ 0.13137 -0.22904 0.22615 -0.16202 -0.13066 27 12 H 1S 0.05079 -0.02349 0.00607 0.00821 0.02243 28 13 H 1S -0.07349 -0.06495 -0.03559 -0.06492 -0.02193 29 14 C 1S 0.02864 -0.07760 -0.07063 0.08868 -0.09367 30 1PX -0.26762 0.19989 0.26258 -0.21200 0.34305 31 1PY -0.22097 0.19843 0.21170 -0.19777 0.27924 32 1PZ -0.21848 0.08910 0.17831 -0.15425 0.20081 33 15 H 1S -0.08760 -0.07192 0.05581 0.06481 0.02047 34 16 H 1S -0.03871 0.02631 0.01575 0.00161 -0.02317 21 22 23 24 25 V V V V V Eigenvalues -- 0.18765 0.19094 0.20114 0.20976 0.21606 1 1 C 1S 0.01537 -0.02643 -0.24408 -0.02756 0.01913 2 1PX 0.00680 -0.04340 -0.28935 0.19683 -0.01699 3 1PY -0.05433 0.05968 0.56890 0.05513 -0.04054 4 1PZ -0.01384 -0.00379 -0.02837 -0.43676 0.03077 5 2 H 1S -0.00255 -0.01754 -0.13662 -0.39477 0.02749 6 3 H 1S 0.02809 -0.02257 -0.12520 0.44817 -0.03344 7 4 C 1S -0.02546 0.03470 0.28154 -0.01925 -0.01901 8 1PX 0.00959 -0.02700 -0.15336 0.12976 0.01680 9 1PY -0.04945 0.06110 0.59192 0.07073 -0.02238 10 1PZ -0.00545 0.00465 0.03393 -0.35987 0.04342 11 5 H 1S -0.00703 0.00658 0.09118 0.36863 -0.03423 12 6 H 1S -0.00931 0.00864 0.09659 -0.33383 0.04174 13 7 C 1S -0.08678 -0.11826 0.02089 -0.00409 -0.22865 14 1PX 0.47280 -0.02705 0.04031 0.00140 0.12068 15 1PY -0.23670 0.38266 -0.07782 0.02063 0.17034 16 1PZ -0.27575 -0.12169 -0.01274 0.00391 -0.09808 17 8 H 1S -0.10219 -0.28313 0.02141 -0.00676 -0.02523 18 9 C 1S -0.10787 -0.01530 -0.00501 0.02934 0.41583 19 1PX 0.24714 0.04315 0.02598 -0.01719 -0.21240 20 1PY -0.17190 0.54075 -0.09464 -0.00982 -0.11701 21 1PZ -0.17271 -0.23858 0.01854 0.01742 0.17017 22 10 H 1S -0.28519 -0.07700 -0.02444 -0.00014 -0.09237 23 11 C 1S 0.07877 0.17464 -0.02919 -0.02415 -0.24916 24 1PX 0.06623 0.13903 -0.00403 -0.00596 -0.13507 25 1PY -0.00852 0.36448 -0.05178 -0.02922 -0.23749 26 1PZ -0.15970 -0.23223 0.01822 0.00514 0.24994 27 12 H 1S -0.14276 0.14991 -0.01830 -0.00453 0.06170 28 13 H 1S 0.12868 0.05119 0.01156 0.01287 -0.05323 29 14 C 1S 0.20269 0.06823 0.02862 -0.00851 0.13679 30 1PX 0.39431 -0.02882 0.01523 -0.01893 0.03890 31 1PY -0.13657 0.12172 -0.00098 0.03655 0.24896 32 1PZ -0.30473 -0.14686 -0.02258 -0.03323 -0.33863 33 15 H 1S 0.08374 0.15144 0.00656 0.05293 0.31068 34 16 H 1S 0.13124 -0.21734 -0.02588 -0.03914 -0.33819 26 27 28 29 30 V V V V V Eigenvalues -- 0.21673 0.22718 0.23053 0.23364 0.23958 1 1 C 1S 0.00688 -0.11578 -0.12571 0.46559 -0.02255 2 1PX 0.02671 0.06750 0.06023 -0.19084 0.03895 3 1PY -0.02165 0.00760 -0.02754 -0.00220 -0.04383 4 1PZ 0.03128 0.00078 0.03202 0.02154 -0.02803 5 2 H 1S 0.03486 0.07876 0.11558 -0.31979 0.01126 6 3 H 1S -0.01521 0.11159 0.09347 -0.44265 0.06336 7 4 C 1S -0.01821 0.08011 -0.09457 -0.39060 -0.08823 8 1PX 0.00231 -0.05009 -0.01667 0.12535 -0.01803 9 1PY -0.01126 -0.01358 0.09999 0.06529 0.02107 10 1PZ 0.01228 0.03740 0.02222 -0.07457 0.06901 11 5 H 1S -0.00924 -0.10036 0.08727 0.39387 0.01998 12 6 H 1S 0.02030 -0.01978 0.11689 0.21298 0.12035 13 7 C 1S 0.38975 0.28205 -0.08562 0.07549 -0.17425 14 1PX -0.13038 0.15271 -0.10322 0.03517 0.01209 15 1PY 0.00573 -0.02050 0.06199 0.00813 -0.39409 16 1PZ 0.07827 -0.11410 0.09549 -0.05722 0.18840 17 8 H 1S -0.21935 -0.31677 0.09989 -0.10097 0.44977 18 9 C 1S 0.03353 -0.35138 0.11822 -0.09158 -0.32370 19 1PX 0.18293 -0.13055 -0.01853 -0.04651 -0.01715 20 1PY -0.15338 -0.10561 0.01587 -0.02216 0.04608 21 1PZ -0.06989 0.16689 0.02187 0.07300 0.03073 22 10 H 1S -0.21750 0.42684 -0.06427 0.13112 0.24560 23 11 C 1S -0.01053 0.11149 -0.37328 -0.02285 -0.03346 24 1PX 0.12653 -0.03807 0.00436 -0.01118 0.09475 25 1PY -0.28644 0.08546 0.09873 0.02338 0.12617 26 1PZ -0.25961 0.11824 -0.16175 -0.01092 -0.21011 27 12 H 1S -0.34507 0.02170 0.31608 0.02359 0.05988 28 13 H 1S 0.34646 -0.24073 0.35158 0.00243 0.19012 29 14 C 1S -0.19177 -0.23549 -0.38221 -0.05800 0.12538 30 1PX -0.28296 0.00054 0.09169 0.03068 -0.05397 31 1PY 0.24735 0.06087 -0.17927 0.01233 0.29376 32 1PZ 0.00632 -0.22636 -0.14396 -0.02588 -0.16492 33 15 H 1S 0.21153 0.38942 0.28111 0.07386 0.12455 34 16 H 1S -0.18513 0.09137 0.41284 0.05518 -0.33663 31 32 33 34 V V V V Eigenvalues -- 0.24113 0.24228 0.24308 0.24947 1 1 C 1S 0.07578 -0.22593 -0.22940 -0.01340 2 1PX 0.02881 -0.04465 0.17448 -0.01869 3 1PY 0.01321 -0.14351 -0.13851 0.00169 4 1PZ -0.12853 0.37645 -0.13104 -0.02075 5 2 H 1S -0.14554 0.48389 0.11172 0.00057 6 3 H 1S 0.03901 -0.07053 0.33799 0.01784 7 4 C 1S -0.00653 -0.09357 -0.39156 0.08298 8 1PX -0.02846 0.12509 -0.10074 0.01908 9 1PY -0.06362 0.17940 0.24328 -0.04081 10 1PZ 0.13015 -0.39257 0.25069 0.00887 11 5 H 1S -0.11909 0.42621 0.20585 -0.08571 12 6 H 1S 0.08839 -0.21359 0.55889 -0.07296 13 7 C 1S 0.28147 0.08941 0.03414 0.09228 14 1PX 0.03065 0.04685 0.04304 0.15329 15 1PY -0.13524 -0.05571 0.08860 0.11189 16 1PZ 0.01651 -0.01552 -0.07210 -0.23292 17 8 H 1S -0.10595 -0.04879 -0.12275 -0.27597 18 9 C 1S -0.01578 -0.04135 0.02652 -0.09107 19 1PX 0.24642 0.06905 -0.01124 -0.19430 20 1PY -0.29137 -0.09299 0.01075 -0.05819 21 1PZ -0.15328 -0.02945 0.02141 0.25574 22 10 H 1S -0.27032 -0.04433 0.00241 0.28923 23 11 C 1S -0.19981 -0.02825 0.08011 -0.35545 24 1PX -0.17006 -0.05950 -0.02945 0.05659 25 1PY 0.37262 0.10781 -0.06347 -0.03446 26 1PZ 0.15193 0.05395 0.03770 -0.20821 27 12 H 1S 0.49692 0.12651 -0.09989 0.15200 28 13 H 1S -0.09255 -0.06125 -0.08312 0.43417 29 14 C 1S 0.03904 0.08972 0.11901 0.26686 30 1PX -0.13858 -0.06183 -0.02761 0.02239 31 1PY 0.13098 0.05856 -0.04795 -0.04698 32 1PZ 0.07958 0.02021 0.08199 0.16063 33 15 H 1S -0.04582 -0.06173 -0.15938 -0.32767 34 16 H 1S -0.15883 -0.12465 -0.04594 -0.10411 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11590 2 1PX -0.03192 1.02857 3 1PY 0.04450 -0.01267 1.00556 4 1PZ -0.00644 -0.03519 -0.02626 1.11419 5 2 H 1S 0.54555 -0.05963 0.38243 -0.72239 0.85945 6 3 H 1S 0.54620 -0.56720 0.17973 0.56098 -0.00745 7 4 C 1S 0.29105 0.22405 -0.44169 0.01753 -0.00758 8 1PX -0.08291 0.36966 0.42602 0.16894 -0.01746 9 1PY 0.48013 0.33698 -0.52407 0.03332 -0.01594 10 1PZ 0.04153 0.15009 0.06270 0.16226 -0.00082 11 5 H 1S -0.01201 -0.01800 0.01224 -0.01656 0.07056 12 6 H 1S -0.00981 -0.01804 0.00888 0.00405 -0.02609 13 7 C 1S -0.00242 -0.00451 -0.00263 0.00513 -0.00066 14 1PX 0.01424 -0.01199 0.01393 0.00158 0.02521 15 1PY 0.01079 -0.01118 0.01044 0.00846 0.01538 16 1PZ 0.01894 -0.03147 0.00736 0.00186 0.02350 17 8 H 1S 0.00940 0.02853 0.01554 0.01273 0.00614 18 9 C 1S -0.00750 -0.01234 -0.00506 -0.00602 0.00159 19 1PX 0.04862 0.14750 0.09207 0.07029 -0.00345 20 1PY 0.01334 0.04674 0.02598 0.01945 -0.00220 21 1PZ 0.04014 0.13110 0.08218 0.06015 -0.00335 22 10 H 1S 0.00427 0.00240 0.00160 0.00207 0.00376 23 11 C 1S -0.00379 -0.02160 -0.00775 -0.00952 0.01058 24 1PX -0.00819 0.02664 -0.02045 0.00439 -0.04770 25 1PY -0.00667 -0.00225 -0.00047 -0.00107 -0.00065 26 1PZ -0.01251 -0.00346 -0.01815 -0.00655 -0.02307 27 12 H 1S 0.00827 0.00478 -0.01026 0.00016 -0.00261 28 13 H 1S -0.01004 -0.03489 -0.02141 -0.01497 0.00279 29 14 C 1S 0.05285 0.18425 0.11920 0.08774 0.00368 30 1PX -0.14848 -0.33023 -0.24932 -0.18785 -0.00356 31 1PY -0.14765 -0.32297 -0.20264 -0.16614 -0.00318 32 1PZ -0.10650 -0.23374 -0.16687 -0.10788 -0.00440 33 15 H 1S 0.00333 0.01054 0.00063 0.00315 0.01165 34 16 H 1S -0.00727 -0.00698 -0.00096 -0.00273 0.00271 6 7 8 9 10 6 3 H 1S 0.86430 7 4 C 1S -0.01053 1.12510 8 1PX -0.02426 0.00413 1.00948 9 1PY -0.02020 -0.05598 0.01163 1.02580 10 1PZ -0.02084 -0.00802 -0.03845 -0.00589 1.11462 11 5 H 1S -0.02547 0.55848 -0.23086 -0.50933 0.58907 12 6 H 1S 0.06893 0.55799 0.24720 -0.31272 -0.70751 13 7 C 1S 0.01300 -0.00757 -0.01517 -0.00578 -0.00621 14 1PX 0.02016 0.03895 0.21068 0.04714 0.08181 15 1PY 0.02238 0.02430 0.12879 0.02495 0.05133 16 1PZ 0.04316 0.03769 0.22229 0.04531 0.08488 17 8 H 1S -0.00073 0.00372 0.00627 0.00181 0.00245 18 9 C 1S 0.00270 -0.00186 -0.00234 0.00042 0.00412 19 1PX -0.01371 0.01437 0.00507 -0.01866 0.00549 20 1PY -0.00365 0.00250 -0.00324 -0.00339 -0.00551 21 1PZ -0.01303 0.01560 -0.01096 -0.01950 -0.00065 22 10 H 1S 0.00482 0.00686 0.03751 0.00896 0.01335 23 11 C 1S 0.01216 0.01657 0.14585 0.03001 0.05236 24 1PX -0.05444 -0.13363 -0.56181 -0.09265 -0.22503 25 1PY -0.00040 0.00351 -0.01866 0.00851 -0.01117 26 1PZ -0.02622 -0.06788 -0.27239 -0.04100 -0.10786 27 12 H 1S -0.00297 -0.00493 -0.00993 -0.00409 -0.00305 28 13 H 1S 0.00564 0.00482 0.01682 0.00620 0.00966 29 14 C 1S -0.00232 -0.00404 -0.02526 -0.01066 -0.01226 30 1PX -0.01610 -0.00837 -0.01307 0.01632 -0.00141 31 1PY -0.00517 0.00272 -0.01406 0.02008 -0.00165 32 1PZ -0.00627 -0.01081 -0.02794 0.00679 -0.01076 33 15 H 1S -0.00212 -0.01077 -0.05718 -0.01326 -0.02026 34 16 H 1S 0.00449 0.01318 -0.01757 0.01625 -0.00370 11 12 13 14 15 11 5 H 1S 0.86524 12 6 H 1S -0.01061 0.85839 13 7 C 1S 0.00210 0.00176 1.10186 14 1PX -0.00918 -0.00371 0.03301 0.99121 15 1PY -0.00683 -0.00117 0.05282 0.02766 1.02652 16 1PZ -0.01059 -0.00256 -0.02902 0.01174 -0.01735 17 8 H 1S 0.00218 0.00342 0.56863 0.24264 0.55753 18 9 C 1S 0.00659 0.00036 0.29807 0.21507 -0.44646 19 1PX 0.02128 0.01930 -0.19048 0.25447 0.39416 20 1PY 0.00271 0.00518 0.45718 0.40403 -0.45431 21 1PZ 0.02455 0.01570 0.04058 0.29115 0.10394 22 10 H 1S -0.00039 0.00534 -0.01913 -0.01266 0.01540 23 11 C 1S -0.00101 0.00530 -0.00252 -0.00890 0.00495 24 1PX -0.01224 -0.00858 0.00175 -0.00117 0.01692 25 1PY -0.00591 -0.00193 -0.01160 -0.02615 0.01358 26 1PZ -0.00614 -0.00681 -0.00945 -0.01855 -0.01234 27 12 H 1S 0.00665 0.00647 0.04691 0.03283 -0.05284 28 13 H 1S 0.00653 0.00216 -0.01482 -0.04844 -0.00820 29 14 C 1S 0.01179 0.01332 0.27935 -0.42835 0.05092 30 1PX -0.02532 -0.02859 0.40841 -0.21036 0.23426 31 1PY -0.02625 -0.02857 -0.08645 0.24914 0.17196 32 1PZ -0.02001 -0.01813 -0.26397 0.47728 0.01367 33 15 H 1S 0.00610 0.00215 0.00161 0.03108 0.00848 34 16 H 1S -0.00227 -0.00325 -0.01287 0.01655 0.00449 16 17 18 19 20 16 1PZ 1.05943 17 8 H 1S -0.52159 0.86123 18 9 C 1S 0.01691 -0.01873 1.09887 19 1PX 0.29881 0.00123 0.05781 1.02450 20 1PY 0.12398 -0.01878 -0.00762 -0.01360 0.97431 21 1PZ 0.40879 -0.01033 -0.03527 -0.02005 0.01573 22 10 H 1S -0.00835 -0.01639 0.56578 0.56412 -0.16423 23 11 C 1S -0.01613 0.04304 0.29003 -0.21868 -0.36810 24 1PX -0.02624 0.04300 0.19068 0.32053 -0.12755 25 1PY -0.01212 0.05218 0.37104 -0.16249 -0.29838 26 1PZ -0.02466 -0.02340 -0.26304 0.33450 0.35752 27 12 H 1S 0.01352 -0.01289 -0.01383 0.00908 0.00917 28 13 H 1S -0.04706 0.00666 0.00046 0.02529 0.01878 29 14 C 1S 0.22970 -0.01438 -0.00241 -0.00332 -0.00880 30 1PX 0.56646 -0.01500 -0.00629 0.00424 -0.02885 31 1PY 0.09393 0.00260 0.01045 0.01319 0.00983 32 1PZ 0.01905 0.02157 -0.00777 -0.01692 -0.00409 33 15 H 1S 0.00693 0.06833 -0.01321 -0.04035 -0.03020 34 16 H 1S -0.00087 -0.01927 0.04628 -0.02624 0.05467 21 22 23 24 25 21 1PZ 1.03990 22 10 H 1S -0.54710 0.86374 23 11 C 1S 0.25207 -0.01373 1.12623 24 1PX 0.45707 -0.00741 -0.01284 1.01174 25 1PY 0.35291 -0.01387 -0.04102 -0.03233 1.06642 26 1PZ 0.03644 0.02082 0.03368 -0.02992 0.03907 27 12 H 1S -0.00713 -0.01854 0.55701 0.24255 -0.76299 28 13 H 1S 0.00271 0.07183 0.55457 -0.30351 0.16129 29 14 C 1S -0.01580 0.04003 -0.03648 0.06636 -0.01136 30 1PX -0.02369 0.07205 0.01985 -0.18426 -0.01888 31 1PY -0.00870 0.00036 0.03924 -0.16087 -0.00991 32 1PZ -0.01737 -0.02281 0.01678 -0.12444 -0.00247 33 15 H 1S -0.04700 0.00705 0.00500 -0.01126 0.01401 34 16 H 1S 0.00687 -0.01236 0.01443 -0.02034 0.00458 26 27 28 29 30 26 1PZ 1.08140 27 12 H 1S -0.15051 0.86554 28 13 H 1S 0.73256 -0.00572 0.85251 29 14 C 1S 0.02781 0.01347 0.00448 1.12137 30 1PX -0.08426 -0.00548 0.00692 -0.03335 0.98679 31 1PY -0.08106 -0.01241 -0.01364 0.01863 -0.04312 32 1PZ -0.09853 -0.00144 0.00231 0.03615 -0.00329 33 15 H 1S 0.00088 0.00013 0.04531 0.54537 -0.03335 34 16 H 1S -0.00389 0.00075 0.00220 0.54708 -0.35970 31 32 33 34 31 1PY 1.06548 32 1PZ -0.05505 1.06848 33 15 H 1S -0.33507 0.74226 0.85579 34 16 H 1S 0.73379 -0.08680 -0.00461 0.87007 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11590 2 1PX 0.00000 1.02857 3 1PY 0.00000 0.00000 1.00556 4 1PZ 0.00000 0.00000 0.00000 1.11419 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85945 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 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0.00000 0.00000 1.11462 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.03990 22 10 H 1S 0.00000 0.86374 23 11 C 1S 0.00000 0.00000 1.12623 24 1PX 0.00000 0.00000 0.00000 1.01174 25 1PY 0.00000 0.00000 0.00000 0.00000 1.06642 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.08140 27 12 H 1S 0.00000 0.86554 28 13 H 1S 0.00000 0.00000 0.85251 29 14 C 1S 0.00000 0.00000 0.00000 1.12137 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98679 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.06548 32 1PZ 0.00000 1.06848 33 15 H 1S 0.00000 0.00000 0.85579 34 16 H 1S 0.00000 0.00000 0.00000 0.87007 Gross orbital populations: 1 1 1 C 1S 1.11590 2 1PX 1.02857 3 1PY 1.00556 4 1PZ 1.11419 5 2 H 1S 0.85945 6 3 H 1S 0.86430 7 4 C 1S 1.12510 8 1PX 1.00948 9 1PY 1.02580 10 1PZ 1.11462 11 5 H 1S 0.86524 12 6 H 1S 0.85839 13 7 C 1S 1.10186 14 1PX 0.99121 15 1PY 1.02652 16 1PZ 1.05943 17 8 H 1S 0.86123 18 9 C 1S 1.09887 19 1PX 1.02450 20 1PY 0.97431 21 1PZ 1.03990 22 10 H 1S 0.86374 23 11 C 1S 1.12623 24 1PX 1.01174 25 1PY 1.06642 26 1PZ 1.08140 27 12 H 1S 0.86554 28 13 H 1S 0.85251 29 14 C 1S 1.12137 30 1PX 0.98679 31 1PY 1.06548 32 1PZ 1.06848 33 15 H 1S 0.85579 34 16 H 1S 0.87007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264223 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859454 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.864296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.275008 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865238 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858392 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.179020 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861232 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137585 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863738 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285783 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865543 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.852506 0.000000 0.000000 0.000000 14 C 0.000000 4.242119 0.000000 0.000000 15 H 0.000000 0.000000 0.855792 0.000000 16 H 0.000000 0.000000 0.000000 0.870072 Mulliken charges: 1 1 C -0.264223 2 H 0.140546 3 H 0.135704 4 C -0.275008 5 H 0.134762 6 H 0.141608 7 C -0.179020 8 H 0.138768 9 C -0.137585 10 H 0.136262 11 C -0.285783 12 H 0.134457 13 H 0.147494 14 C -0.242119 15 H 0.144208 16 H 0.129928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012028 4 C 0.001362 7 C -0.040252 9 C -0.001324 11 C -0.003832 14 C 0.032017 APT charges: 1 1 C -0.264223 2 H 0.140546 3 H 0.135704 4 C -0.275008 5 H 0.134762 6 H 0.141608 7 C -0.179020 8 H 0.138768 9 C -0.137585 10 H 0.136262 11 C -0.285783 12 H 0.134457 13 H 0.147494 14 C -0.242119 15 H 0.144208 16 H 0.129928 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012028 4 C 0.001362 7 C -0.040252 9 C -0.001324 11 C -0.003832 14 C 0.032017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6487 Y= -0.1130 Z= 0.1215 Tot= 0.6696 N-N= 1.437329915421D+02 E-N=-2.456112165484D+02 KE=-2.100319064419D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.051247 -1.070134 2 O -0.950902 -0.970559 3 O -0.916492 -0.935476 4 O -0.807366 -0.820345 5 O -0.750882 -0.776567 6 O -0.654810 -0.679671 7 O -0.615827 -0.610869 8 O -0.586098 -0.585373 9 O -0.525003 -0.498193 10 O -0.511365 -0.494432 11 O -0.495662 -0.500153 12 O -0.468468 -0.463761 13 O -0.459596 -0.474286 14 O -0.439886 -0.446678 15 O -0.429773 -0.455485 16 O -0.341210 -0.369450 17 O -0.309600 -0.350163 18 V 0.009247 -0.265769 19 V 0.038769 -0.249972 20 V 0.102242 -0.216528 21 V 0.187649 -0.170450 22 V 0.190938 -0.170669 23 V 0.201136 -0.153884 24 V 0.209763 -0.235726 25 V 0.216056 -0.197429 26 V 0.216733 -0.218051 27 V 0.227178 -0.241003 28 V 0.230528 -0.241522 29 V 0.233640 -0.246824 30 V 0.239577 -0.202227 31 V 0.241132 -0.191502 32 V 0.242281 -0.205819 33 V 0.243081 -0.224587 34 V 0.249472 -0.213102 Total kinetic energy from orbitals=-2.100319064419D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.041 0.213 58.846 -1.062 -1.753 24.465 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019012101 -0.017035333 0.010664381 2 1 0.000021962 0.000038544 -0.000042730 3 1 -0.000005095 -0.000011403 0.000015300 4 6 -0.027822732 0.000253244 0.010077779 5 1 0.000034707 0.000015709 -0.000032429 6 1 -0.000040769 -0.000014423 0.000006319 7 6 -0.000001434 -0.000010923 -0.000006465 8 1 -0.000006567 -0.000002118 -0.000005746 9 6 0.000022117 0.000032863 -0.000029758 10 1 -0.000017166 -0.000017174 0.000006313 11 6 0.027845937 -0.000229150 -0.010021461 12 1 0.000004963 -0.000005254 -0.000005988 13 1 -0.000023621 -0.000014499 0.000002465 14 6 0.019020135 0.017031199 -0.010690001 15 1 0.000017055 -0.000001492 0.000006778 16 1 -0.000037392 -0.000029789 0.000055243 ------------------------------------------------------------------- Cartesian Forces: Max 0.027845937 RMS 0.008270331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063341387 RMS 0.018580052 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.64236 0.00003 0.00627 0.00786 0.01477 Eigenvalues --- 0.01491 0.02333 0.02909 0.03272 0.03546 Eigenvalues --- 0.03710 0.03951 0.04675 0.06044 0.06835 Eigenvalues --- 0.07053 0.08487 0.09159 0.10033 0.10669 Eigenvalues --- 0.11143 0.11286 0.11725 0.12455 0.14391 Eigenvalues --- 0.19065 0.24353 0.25800 0.25815 0.26444 Eigenvalues --- 0.26613 0.26778 0.27404 0.27619 0.27822 Eigenvalues --- 0.28464 0.30127 0.47132 0.53495 0.60451 Eigenvalues --- 0.74125 0.80332 Eigenvectors required to have negative eigenvalues: R4 R3 A19 R11 A12 1 0.40572 -0.30519 0.28835 -0.25784 0.25769 D23 A21 R8 D20 A14 1 -0.25668 -0.24597 0.21178 -0.18567 0.17354 RFO step: Lambda0=2.317436829D-02 Lambda=-1.82259605D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03755834 RMS(Int)= 0.00191275 Iteration 2 RMS(Cart)= 0.00225309 RMS(Int)= 0.00115686 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00115686 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05564 0.00002 0.00000 -0.00422 -0.00422 2.05142 R2 2.05529 0.00001 0.00000 -0.00455 -0.00455 2.05074 R3 2.66824 0.00950 0.00000 -0.06653 -0.06653 2.60171 R4 3.69341 -0.05046 0.00000 0.18418 0.18418 3.87759 R5 2.03813 0.00000 0.00000 0.00305 0.00305 2.04118 R6 2.03955 0.00000 0.00000 0.00302 0.00302 2.04257 R7 2.05643 0.00001 0.00000 0.00295 0.00295 2.05938 R8 2.61429 -0.01157 0.00000 0.05166 0.05166 2.66595 R9 2.67505 -0.01698 0.00000 -0.06684 -0.06684 2.60821 R10 2.06106 0.00000 0.00000 0.00162 0.00162 2.06268 R11 2.64546 0.00433 0.00000 -0.05524 -0.05524 2.59022 R12 2.03755 -0.00001 0.00000 0.00426 0.00426 2.04181 R13 2.04381 0.00000 0.00000 0.00222 0.00222 2.04603 R14 2.05757 0.00001 0.00000 -0.00488 -0.00488 2.05269 R15 2.05069 0.00001 0.00000 -0.00252 -0.00252 2.04817 A1 1.97057 -0.00420 0.00000 0.01384 0.00869 1.97926 A2 2.06038 0.00764 0.00000 0.03243 0.03041 2.09079 A3 1.68420 0.01927 0.00000 -0.06288 -0.06242 1.62177 A4 2.06336 0.00799 0.00000 0.03545 0.03332 2.09668 A5 1.66340 0.01913 0.00000 -0.07057 -0.07010 1.59330 A6 1.93208 -0.05330 0.00000 -0.00069 -0.00003 1.93205 A7 2.10347 0.00001 0.00000 0.02041 0.01910 2.12257 A8 2.09897 0.00000 0.00000 0.02088 0.01956 2.11853 A9 2.00464 0.00000 0.00000 -0.00793 -0.00932 1.99532 A10 2.09192 0.02172 0.00000 -0.03456 -0.03473 2.05719 A11 2.07663 0.02869 0.00000 0.02129 0.02094 2.09757 A12 2.10343 -0.05244 0.00000 0.00722 0.00697 2.11040 A13 2.08439 0.01467 0.00000 -0.02474 -0.02474 2.05964 A14 2.11168 -0.02912 0.00000 0.01084 0.01083 2.12251 A15 2.07831 0.01249 0.00000 0.01289 0.01288 2.09118 A16 2.10828 0.00001 0.00000 0.01195 0.01097 2.11924 A17 2.11799 -0.00003 0.00000 0.02242 0.02143 2.13943 A18 1.99036 0.00001 0.00000 -0.00720 -0.00824 1.98212 A19 1.80457 -0.06334 0.00000 -0.03799 -0.03718 1.76739 A20 1.66665 0.00122 0.00000 -0.08151 -0.08063 1.58602 A21 1.78456 0.04403 0.00000 -0.00774 -0.00724 1.77732 A22 2.07772 0.00669 0.00000 0.03972 0.03549 2.11321 A23 2.07140 0.01173 0.00000 0.02230 0.02039 2.09179 A24 1.96500 -0.00559 0.00000 0.01394 0.01108 1.97608 D1 -2.61981 -0.00809 0.00000 -0.10625 -0.10714 -2.72695 D2 0.09168 -0.00809 0.00000 -0.01858 -0.01922 0.07247 D3 -0.14391 0.00802 0.00000 0.02530 0.02599 -0.11792 D4 2.56759 0.00802 0.00000 0.11297 0.11391 2.68150 D5 1.74734 0.00015 0.00000 -0.04458 -0.04476 1.70258 D6 -1.82435 0.00015 0.00000 0.04309 0.04317 -1.78119 D7 -1.20653 -0.00396 0.00000 -0.00737 -0.00571 -1.21224 D8 2.95401 0.00497 0.00000 -0.01200 -0.01180 2.94222 D9 0.95450 0.00144 0.00000 -0.00193 -0.00124 0.95326 D10 3.08999 -0.00578 0.00000 -0.00023 -0.00022 3.08976 D11 0.96735 0.00315 0.00000 -0.00486 -0.00631 0.96103 D12 -1.03217 -0.00038 0.00000 0.00521 0.00424 -1.02792 D13 0.94543 -0.00562 0.00000 -0.00392 -0.00316 0.94227 D14 -1.17721 0.00331 0.00000 -0.00856 -0.00925 -1.18646 D15 3.10647 -0.00022 0.00000 0.00152 0.00131 3.10777 D16 -0.01882 0.01234 0.00000 0.02195 0.02158 0.00276 D17 -3.01681 0.02716 0.00000 0.02915 0.02871 -2.98810 D18 2.96084 0.00053 0.00000 -0.01945 -0.01901 2.94183 D19 -0.03715 0.01535 0.00000 -0.01224 -0.01187 -0.04902 D20 1.90832 0.02962 0.00000 -0.01934 -0.01915 1.88917 D21 -2.55678 -0.00641 0.00000 -0.12646 -0.12783 -2.68461 D22 -0.05103 0.01312 0.00000 0.00566 0.00610 -0.04493 D23 -1.07274 0.04188 0.00000 0.02681 0.02749 -1.04525 D24 0.74534 0.00585 0.00000 -0.08031 -0.08119 0.66415 D25 -3.03209 0.02538 0.00000 0.05181 0.05274 -2.97934 D26 2.90998 -0.00729 0.00000 0.02016 0.02000 2.92997 D27 -0.63830 -0.00731 0.00000 0.09794 0.09803 -0.54026 D28 -0.08850 0.00728 0.00000 0.03039 0.03029 -0.05821 D29 2.64641 0.00727 0.00000 0.10816 0.10833 2.75474 Item Value Threshold Converged? Maximum Force 0.063341 0.000450 NO RMS Force 0.018580 0.000300 NO Maximum Displacement 0.115931 0.001800 NO RMS Displacement 0.037991 0.001200 NO Predicted change in Energy= 1.788755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921113 -0.035380 -0.016384 2 1 0 -0.850340 -0.593639 -0.944708 3 1 0 -0.185212 -0.333825 0.723241 4 6 0 -1.405682 1.253237 -0.028302 5 1 0 -1.154875 1.959682 0.749349 6 1 0 -1.782077 1.704686 -0.935400 7 6 0 -3.408720 -1.052023 -0.011088 8 1 0 -3.745069 -1.776396 -0.752551 9 6 0 -3.965930 0.243302 -0.054556 10 1 0 -4.708039 0.456445 -0.826090 11 6 0 -3.475753 1.262605 0.719738 12 1 0 -3.767624 2.289056 0.550476 13 1 0 -3.030621 1.093849 1.692182 14 6 0 -2.307609 -1.324302 0.775284 15 1 0 -2.193137 -0.871423 1.755951 16 1 0 -1.801842 -2.278506 0.683560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085563 0.000000 3 H 1.085203 1.814374 0.000000 4 C 1.376765 2.135218 2.138488 0.000000 5 H 2.149713 3.079289 2.490202 1.080144 0.000000 6 H 2.147948 2.480024 3.075158 1.080883 1.815705 7 C 2.687337 2.761715 3.383201 3.053961 3.837766 8 H 3.398206 3.132937 4.114797 3.895631 4.787806 9 C 3.057782 3.346602 3.902804 2.752368 3.390318 10 H 3.903629 3.999824 4.845711 3.489542 4.167338 11 C 2.958517 3.620610 3.657358 2.201101 2.423483 12 H 3.718462 4.365324 4.443313 2.643232 2.640927 13 H 2.940132 3.815027 3.327680 2.371897 2.270909 14 C 2.051933 2.369784 2.342717 2.846564 3.480520 15 H 2.336276 3.028833 2.321049 2.884064 3.179056 16 H 2.509426 2.528911 2.529200 3.624486 4.287789 6 7 8 9 10 6 H 0.000000 7 C 3.331631 0.000000 8 H 4.000588 1.089777 0.000000 9 C 2.771416 1.410759 2.148292 0.000000 10 H 3.182971 2.151263 2.432755 1.091522 0.000000 11 C 2.409036 2.428189 3.387579 1.370687 2.134948 12 H 2.547884 3.406901 4.269226 2.142545 2.477454 13 H 2.972570 2.765656 3.837377 2.156229 3.092201 14 C 3.518152 1.380204 2.145917 2.428178 3.390800 15 H 3.748157 2.152367 3.085457 2.768274 3.841210 16 H 4.299679 2.137487 2.467926 3.404058 4.266729 11 12 13 14 15 11 C 0.000000 12 H 1.080481 0.000000 13 H 1.082714 1.809748 0.000000 14 C 2.838967 3.903657 2.685312 0.000000 15 H 2.696835 3.731060 2.137227 1.086236 0.000000 16 H 3.916983 4.974398 3.728269 1.083844 1.811909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584065 0.278792 -0.250662 2 1 0 -1.601742 0.828350 -1.186675 3 1 0 -2.280885 0.662325 0.487587 4 6 0 -1.235859 -1.053203 -0.245909 5 1 0 -1.554239 -1.718858 0.542919 6 1 0 -0.913411 -1.553921 -1.147915 7 6 0 0.995573 1.031692 -0.270335 8 1 0 1.401094 1.706802 -1.023591 9 6 0 1.415154 -0.314956 -0.297331 10 1 0 2.126817 -0.614746 -1.068746 11 6 0 0.826227 -1.266946 0.493657 12 1 0 1.009092 -2.320415 0.338080 13 1 0 0.406454 -1.039318 1.465380 14 6 0 -0.066933 1.427767 0.516538 15 1 0 -0.222274 1.002970 1.504124 16 1 0 -0.471492 2.427941 0.413086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4032376 3.8398109 2.4416052 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 143.9363058227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998645 0.006032 -0.001582 0.051664 Ang= 5.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113414367345 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006106467 0.000284681 -0.001909170 2 1 -0.001265339 -0.001264330 0.000353783 3 1 -0.001147391 -0.001132216 0.001074901 4 6 -0.002513268 0.002729653 0.000633618 5 1 0.000025300 0.000160443 0.000394803 6 1 -0.000388950 -0.000001479 -0.000296334 7 6 0.000030486 -0.000479518 -0.002828191 8 1 0.000335014 -0.000319213 -0.000067437 9 6 -0.004750507 -0.000387288 -0.000771863 10 1 0.000537651 -0.000140285 -0.000632949 11 6 0.002745885 0.002569730 0.001178376 12 1 -0.000701782 0.000176305 0.000564071 13 1 0.000751557 -0.000190603 0.000018796 14 6 -0.002490577 -0.003545792 0.002498534 15 1 0.001745991 0.001465751 -0.000606759 16 1 0.000979463 0.000074162 0.000395820 ------------------------------------------------------------------- Cartesian Forces: Max 0.006106467 RMS 0.001731056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003895016 RMS 0.001053692 Search for a saddle point. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.64581 0.00028 0.00621 0.00903 0.01415 Eigenvalues --- 0.01654 0.02367 0.02935 0.03279 0.03542 Eigenvalues --- 0.03735 0.03904 0.04745 0.06023 0.06826 Eigenvalues --- 0.07089 0.08395 0.09143 0.09952 0.10682 Eigenvalues --- 0.11153 0.11289 0.11755 0.12690 0.14433 Eigenvalues --- 0.18782 0.24344 0.25799 0.25815 0.26445 Eigenvalues --- 0.26613 0.26776 0.27401 0.27619 0.27822 Eigenvalues --- 0.28451 0.30116 0.47137 0.53433 0.60444 Eigenvalues --- 0.74699 0.80476 Eigenvectors required to have negative eigenvalues: R4 R3 A19 D23 A12 1 -0.40820 0.30246 -0.28907 0.26003 -0.25841 R11 A21 R8 D20 A14 1 0.25491 0.25029 -0.21392 0.18583 -0.17188 RFO step: Lambda0=1.175617951D-05 Lambda=-2.90835271D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.05851360 RMS(Int)= 0.00640609 Iteration 2 RMS(Cart)= 0.01192362 RMS(Int)= 0.00146560 Iteration 3 RMS(Cart)= 0.00001448 RMS(Int)= 0.00146558 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00146558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00027 0.00000 -0.01055 -0.01055 2.04087 R2 2.05074 0.00027 0.00000 -0.01133 -0.01133 2.03941 R3 2.60171 0.00371 0.00000 0.00053 0.00053 2.60223 R4 3.87759 0.00094 0.00000 0.25194 0.25194 4.12953 R5 2.04118 0.00040 0.00000 0.00761 0.00761 2.04878 R6 2.04257 0.00038 0.00000 0.00749 0.00749 2.05006 R7 2.05938 0.00015 0.00000 0.00349 0.00349 2.06287 R8 2.66595 0.00241 0.00000 0.00277 0.00277 2.66872 R9 2.60821 0.00253 0.00000 -0.01339 -0.01339 2.59481 R10 2.06268 0.00005 0.00000 -0.00476 -0.00476 2.05792 R11 2.59022 0.00390 0.00000 0.02325 0.02325 2.61347 R12 2.04181 0.00027 0.00000 0.00459 0.00459 2.04640 R13 2.04603 0.00036 0.00000 0.00682 0.00682 2.05285 R14 2.05269 0.00025 0.00000 -0.00989 -0.00989 2.04279 R15 2.04817 0.00036 0.00000 -0.01004 -0.01004 2.03813 A1 1.97926 -0.00013 0.00000 0.02282 0.01818 1.99744 A2 2.09079 0.00078 0.00000 0.02074 0.01804 2.10884 A3 1.62177 -0.00053 0.00000 -0.06322 -0.06278 1.55900 A4 2.09668 0.00071 0.00000 0.02393 0.02136 2.11804 A5 1.59330 -0.00054 0.00000 -0.06023 -0.05971 1.53360 A6 1.93205 -0.00164 0.00000 -0.01146 -0.01101 1.92104 A7 2.12257 -0.00004 0.00000 -0.01431 -0.01640 2.10617 A8 2.11853 -0.00003 0.00000 -0.01476 -0.01685 2.10168 A9 1.99532 0.00013 0.00000 -0.00493 -0.00724 1.98809 A10 2.05719 0.00093 0.00000 0.00650 0.00626 2.06345 A11 2.09757 0.00020 0.00000 -0.01483 -0.01512 2.08245 A12 2.11040 -0.00107 0.00000 0.01580 0.01554 2.12593 A13 2.05964 0.00061 0.00000 0.00941 0.00920 2.06884 A14 2.12251 -0.00179 0.00000 -0.01764 -0.01785 2.10466 A15 2.09118 0.00109 0.00000 0.00340 0.00319 2.09438 A16 2.11924 0.00012 0.00000 -0.01089 -0.01304 2.10621 A17 2.13943 -0.00015 0.00000 -0.01886 -0.02100 2.11843 A18 1.98212 -0.00002 0.00000 -0.00314 -0.00549 1.97663 A19 1.76739 -0.00001 0.00000 -0.06740 -0.06665 1.70074 A20 1.58602 -0.00166 0.00000 -0.08204 -0.08148 1.50454 A21 1.77732 -0.00014 0.00000 0.00625 0.00666 1.78398 A22 2.11321 0.00037 0.00000 0.02497 0.01809 2.13130 A23 2.09179 0.00061 0.00000 0.01832 0.01584 2.10763 A24 1.97608 -0.00017 0.00000 0.02564 0.02313 1.99921 D1 -2.72695 -0.00148 0.00000 -0.00897 -0.00985 -2.73680 D2 0.07247 -0.00125 0.00000 -0.13046 -0.13078 -0.05832 D3 -0.11792 0.00136 0.00000 0.14041 0.14075 0.02283 D4 2.68150 0.00159 0.00000 0.01892 0.01983 2.70132 D5 1.70258 -0.00009 0.00000 0.06851 0.06820 1.77078 D6 -1.78119 0.00014 0.00000 -0.05298 -0.05273 -1.83391 D7 -1.21224 -0.00033 0.00000 -0.01141 -0.00942 -1.22166 D8 2.94222 -0.00030 0.00000 -0.00750 -0.00849 2.93373 D9 0.95326 0.00028 0.00000 -0.01517 -0.01456 0.93870 D10 3.08976 -0.00013 0.00000 -0.02740 -0.02651 3.06326 D11 0.96103 -0.00011 0.00000 -0.02348 -0.02557 0.93546 D12 -1.02792 0.00048 0.00000 -0.03115 -0.03165 -1.05957 D13 0.94227 -0.00022 0.00000 -0.02264 -0.02115 0.92112 D14 -1.18646 -0.00020 0.00000 -0.01872 -0.02022 -1.20667 D15 3.10777 0.00039 0.00000 -0.02640 -0.02629 3.08148 D16 0.00276 0.00007 0.00000 -0.01621 -0.01641 -0.01365 D17 -2.98810 0.00067 0.00000 0.02011 0.01996 -2.96814 D18 2.94183 0.00046 0.00000 0.02345 0.02360 2.96543 D19 -0.04902 0.00106 0.00000 0.05977 0.05996 0.01094 D20 1.88917 0.00078 0.00000 0.08069 0.08085 1.97002 D21 -2.68461 -0.00112 0.00000 -0.05369 -0.05457 -2.73918 D22 -0.04493 0.00069 0.00000 0.11158 0.11201 0.06708 D23 -1.04525 0.00030 0.00000 0.03755 0.03791 -1.00734 D24 0.66415 -0.00160 0.00000 -0.09682 -0.09751 0.56665 D25 -2.97934 0.00021 0.00000 0.06845 0.06907 -2.91027 D26 2.92997 0.00043 0.00000 0.04888 0.04851 2.97849 D27 -0.54026 0.00027 0.00000 -0.07565 -0.07520 -0.61547 D28 -0.05821 0.00109 0.00000 0.08539 0.08494 0.02673 D29 2.75474 0.00092 0.00000 -0.03915 -0.03878 2.71596 Item Value Threshold Converged? Maximum Force 0.003895 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.184235 0.001800 NO RMS Displacement 0.060396 0.001200 NO Predicted change in Energy=-1.396788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923792 0.029452 -0.021114 2 1 0 -0.883443 -0.555322 -0.928182 3 1 0 -0.230124 -0.284344 0.743768 4 6 0 -1.465969 1.295268 -0.021093 5 1 0 -1.189476 2.015386 0.740751 6 1 0 -1.812010 1.744580 -0.945900 7 6 0 -3.415903 -1.078494 -0.005408 8 1 0 -3.772378 -1.809563 -0.733495 9 6 0 -3.936615 0.232841 -0.065728 10 1 0 -4.662725 0.469046 -0.842191 11 6 0 -3.378260 1.247238 0.690514 12 1 0 -3.673443 2.277707 0.536599 13 1 0 -2.980142 1.058914 1.683556 14 6 0 -2.355492 -1.399504 0.805723 15 1 0 -2.188327 -0.908688 1.754257 16 1 0 -1.835545 -2.337149 0.688643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079982 0.000000 3 H 1.079207 1.815399 0.000000 4 C 1.377043 2.141688 2.146509 0.000000 5 H 2.143586 3.080183 2.491811 1.084170 0.000000 6 H 2.141454 2.480342 3.077966 1.084847 1.818151 7 C 2.727344 2.745646 3.367659 3.072008 3.884047 8 H 3.464665 3.155466 4.129911 3.932812 4.845102 9 C 3.020010 3.269080 3.828948 2.689764 3.372632 10 H 3.853185 3.916592 4.767685 3.402366 4.118293 11 C 2.830872 3.477573 3.501335 2.040968 2.320205 12 H 3.595313 4.237421 4.296914 2.479747 2.506109 13 H 2.862563 3.717940 3.201584 2.292250 2.238349 14 C 2.185255 2.426108 2.400961 2.955786 3.609057 15 H 2.372993 3.003842 2.290296 2.920803 3.251939 16 H 2.633599 2.587572 2.606612 3.719511 4.400531 6 7 8 9 10 6 H 0.000000 7 C 3.380347 0.000000 8 H 4.064491 1.091626 0.000000 9 C 2.752091 1.412225 2.155064 0.000000 10 H 3.124791 2.156306 2.448794 1.089002 0.000000 11 C 2.319125 2.427912 3.395167 1.382991 2.145838 12 H 2.438639 3.409426 4.281203 2.147914 2.480120 13 H 2.957821 2.758803 3.833787 2.158061 3.091671 14 C 3.639893 1.373117 2.131878 2.433912 3.395648 15 H 3.804247 2.152253 3.083780 2.769827 3.842179 16 H 4.396907 2.136222 2.460110 3.404176 4.267450 11 12 13 14 15 11 C 0.000000 12 H 1.082908 0.000000 13 H 1.086322 1.811528 0.000000 14 C 2.839819 3.915521 2.684138 0.000000 15 H 2.682445 3.720400 2.122128 1.081000 0.000000 16 H 3.902281 4.969696 3.719300 1.078531 1.816724 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105092 1.153130 -0.280083 2 1 0 -0.739533 1.563335 -1.209845 3 1 0 -1.361059 1.891796 0.463920 4 6 0 -1.612308 -0.125872 -0.224112 5 1 0 -2.300840 -0.413906 0.562263 6 1 0 -1.701563 -0.721321 -1.126535 7 6 0 1.443681 0.182480 -0.279582 8 1 0 2.197329 0.423120 -1.031749 9 6 0 0.887982 -1.115815 -0.282357 10 1 0 1.221402 -1.822783 -1.040613 11 6 0 -0.207941 -1.413930 0.506784 12 1 0 -0.727583 -2.357637 0.396881 13 1 0 -0.338168 -0.964256 1.487054 14 6 0 0.933545 1.186374 0.506170 15 1 0 0.487791 0.990474 1.471307 16 1 0 1.223019 2.212974 0.346397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4157925 3.8647672 2.4548316 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 144.1241989006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.943391 0.014010 0.001348 0.331385 Ang= 38.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113473595199 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002655517 -0.003950382 0.000628167 2 1 -0.000136271 -0.001165866 -0.000636682 3 1 0.000451175 -0.000680727 0.000967809 4 6 -0.001021772 0.003827757 -0.000969428 5 1 0.001352386 0.000576613 0.000001786 6 1 0.000865687 0.000361239 -0.000991020 7 6 -0.004970062 -0.000207942 -0.002754878 8 1 -0.000128829 0.000959612 -0.000963632 9 6 0.000257781 -0.000901353 0.000985555 10 1 -0.000008014 -0.000377965 -0.000011713 11 6 -0.001765106 -0.000448905 0.000764510 12 1 -0.001358413 0.000237747 0.000489355 13 1 -0.000689927 -0.000375405 0.000859866 14 6 0.002650164 0.003109260 -0.000872700 15 1 0.001268543 0.000400061 0.000971221 16 1 0.000577140 -0.001363745 0.001531784 ------------------------------------------------------------------- Cartesian Forces: Max 0.004970062 RMS 0.001550500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012456391 RMS 0.003207704 Search for a saddle point. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.64079 0.00540 0.00884 0.01065 0.01404 Eigenvalues --- 0.01660 0.02376 0.02968 0.03274 0.03547 Eigenvalues --- 0.03752 0.03913 0.04738 0.05941 0.06802 Eigenvalues --- 0.07268 0.08363 0.09142 0.09901 0.10715 Eigenvalues --- 0.11169 0.11293 0.11753 0.12766 0.14424 Eigenvalues --- 0.19011 0.24304 0.25796 0.25814 0.26445 Eigenvalues --- 0.26613 0.26777 0.27397 0.27619 0.27819 Eigenvalues --- 0.28452 0.30098 0.47090 0.53466 0.60405 Eigenvalues --- 0.75147 0.80421 Eigenvectors required to have negative eigenvalues: R4 R3 A19 A12 D23 1 -0.44006 0.30248 -0.27796 -0.25900 0.25367 R11 A21 R8 D20 A14 1 0.25174 0.24908 -0.21418 0.17525 -0.17027 RFO step: Lambda0=3.359568868D-04 Lambda=-1.84767845D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04264480 RMS(Int)= 0.00062155 Iteration 2 RMS(Cart)= 0.00177459 RMS(Int)= 0.00019691 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00019691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04087 0.00116 0.00000 0.00488 0.00488 2.04575 R2 2.03941 0.00117 0.00000 0.00580 0.00580 2.04521 R3 2.60223 0.00391 0.00000 0.01363 0.01363 2.61587 R4 4.12953 0.00243 0.00000 -0.10959 -0.10959 4.01994 R5 2.04878 0.00073 0.00000 -0.00134 -0.00134 2.04745 R6 2.05006 0.00072 0.00000 -0.00135 -0.00135 2.04872 R7 2.06287 0.00004 0.00000 -0.00388 -0.00388 2.05899 R8 2.66872 -0.00055 0.00000 -0.00334 -0.00334 2.66538 R9 2.59481 0.00680 0.00000 0.01332 0.01332 2.60813 R10 2.05792 -0.00007 0.00000 0.00044 0.00044 2.05836 R11 2.61347 -0.00081 0.00000 -0.00173 -0.00173 2.61175 R12 2.04640 0.00053 0.00000 -0.00085 -0.00085 2.04555 R13 2.05285 0.00060 0.00000 0.00011 0.00011 2.05296 R14 2.04279 0.00123 0.00000 0.01063 0.01063 2.05342 R15 2.03813 0.00130 0.00000 0.00562 0.00562 2.04374 A1 1.99744 -0.00002 0.00000 0.00646 0.00624 2.00368 A2 2.10884 -0.00057 0.00000 -0.00205 -0.00202 2.10681 A3 1.55900 -0.00387 0.00000 0.01286 0.01286 1.57185 A4 2.11804 -0.00017 0.00000 -0.00961 -0.00956 2.10848 A5 1.53360 -0.00366 0.00000 0.01961 0.01959 1.55319 A6 1.92104 0.00893 0.00000 -0.01505 -0.01507 1.90598 A7 2.10617 -0.00052 0.00000 -0.00006 -0.00007 2.10610 A8 2.10168 -0.00051 0.00000 -0.00016 -0.00016 2.10152 A9 1.98809 0.00041 0.00000 0.00223 0.00223 1.99031 A10 2.06345 -0.00243 0.00000 0.00543 0.00542 2.06887 A11 2.08245 -0.00173 0.00000 0.01565 0.01564 2.09809 A12 2.12593 0.00452 0.00000 -0.02231 -0.02233 2.10361 A13 2.06884 -0.00208 0.00000 -0.00094 -0.00094 2.06790 A14 2.10466 0.00340 0.00000 -0.00164 -0.00164 2.10301 A15 2.09438 -0.00079 0.00000 0.00292 0.00292 2.09729 A16 2.10621 -0.00056 0.00000 0.00180 0.00179 2.10799 A17 2.11843 -0.00062 0.00000 0.00148 0.00147 2.11990 A18 1.97663 0.00036 0.00000 -0.00041 -0.00042 1.97622 A19 1.70074 0.01246 0.00000 0.04937 0.04905 1.74978 A20 1.50454 -0.00059 0.00000 0.00675 0.00693 1.51147 A21 1.78398 -0.00896 0.00000 -0.00223 -0.00292 1.78105 A22 2.13130 0.00017 0.00000 -0.00777 -0.00860 2.12270 A23 2.10763 -0.00103 0.00000 0.01515 0.01438 2.12201 A24 1.99921 -0.00031 0.00000 -0.02646 -0.02676 1.97246 D1 -2.73680 0.00185 0.00000 0.02626 0.02627 -2.71053 D2 -0.05832 0.00041 0.00000 0.03187 0.03188 -0.02644 D3 0.02283 -0.00050 0.00000 0.01142 0.01140 0.03424 D4 2.70132 -0.00193 0.00000 0.01702 0.01700 2.71833 D5 1.77078 0.00091 0.00000 0.02132 0.02133 1.79211 D6 -1.83391 -0.00053 0.00000 0.02692 0.02693 -1.80698 D7 -1.22166 -0.00014 0.00000 -0.00292 -0.00273 -1.22439 D8 2.93373 -0.00028 0.00000 0.00400 0.00389 2.93762 D9 0.93870 0.00038 0.00000 0.02973 0.02990 0.96860 D10 3.06326 -0.00041 0.00000 -0.00821 -0.00820 3.05506 D11 0.93546 -0.00055 0.00000 -0.00129 -0.00158 0.93388 D12 -1.05957 0.00012 0.00000 0.02444 0.02444 -1.03513 D13 0.92112 -0.00043 0.00000 -0.00299 -0.00288 0.91824 D14 -1.20667 -0.00058 0.00000 0.00393 0.00374 -1.20293 D15 3.08148 0.00009 0.00000 0.02966 0.02976 3.11124 D16 -0.01365 -0.00235 0.00000 0.00147 0.00144 -0.01220 D17 -2.96814 -0.00543 0.00000 -0.00087 -0.00089 -2.96903 D18 2.96543 0.00002 0.00000 -0.00572 -0.00570 2.95973 D19 0.01094 -0.00307 0.00000 -0.00806 -0.00804 0.00291 D20 1.97002 -0.00630 0.00000 -0.04545 -0.04510 1.92492 D21 -2.73918 0.00084 0.00000 -0.00746 -0.00764 -2.74682 D22 0.06708 -0.00348 0.00000 -0.08125 -0.08145 -0.01437 D23 -1.00734 -0.00864 0.00000 -0.03721 -0.03684 -1.04417 D24 0.56665 -0.00149 0.00000 0.00078 0.00063 0.56728 D25 -2.91027 -0.00581 0.00000 -0.07301 -0.07318 -2.98346 D26 2.97849 0.00270 0.00000 0.00910 0.00910 2.98758 D27 -0.61547 0.00066 0.00000 0.01651 0.01651 -0.59896 D28 0.02673 -0.00030 0.00000 0.00715 0.00715 0.03387 D29 2.71596 -0.00234 0.00000 0.01456 0.01456 2.73052 Item Value Threshold Converged? Maximum Force 0.012456 0.000450 NO RMS Force 0.003208 0.000300 NO Maximum Displacement 0.115902 0.001800 NO RMS Displacement 0.041745 0.001200 NO Predicted change in Energy=-7.910845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902854 -0.000770 -0.015857 2 1 0 -0.846266 -0.590641 -0.921837 3 1 0 -0.216436 -0.301180 0.765108 4 6 0 -1.440611 1.274620 -0.035076 5 1 0 -1.158769 2.004604 0.714312 6 1 0 -1.790265 1.708762 -0.964920 7 6 0 -3.421415 -1.064823 -0.028366 8 1 0 -3.765560 -1.790202 -0.764949 9 6 0 -3.963958 0.236732 -0.059897 10 1 0 -4.699718 0.474348 -0.827118 11 6 0 -3.417821 1.243145 0.714057 12 1 0 -3.734775 2.270773 0.590602 13 1 0 -2.997179 1.039364 1.694746 14 6 0 -2.339390 -1.353975 0.778151 15 1 0 -2.188991 -0.853379 1.730799 16 1 0 -1.819633 -2.300011 0.710945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082566 0.000000 3 H 1.082277 1.823803 0.000000 4 C 1.384258 2.149137 2.149894 0.000000 5 H 2.149457 3.083819 2.491427 1.083464 0.000000 6 H 2.147258 2.486010 3.083796 1.084134 1.818276 7 C 2.734138 2.766682 3.388899 3.065391 3.884908 8 H 3.458076 3.160037 4.141804 3.915512 4.835713 9 C 3.070619 3.338786 3.874778 2.728573 3.404975 10 H 3.911529 3.999033 4.820420 3.448122 4.154035 11 C 2.899165 3.556939 3.554773 2.114604 2.383933 12 H 3.680689 4.338046 4.361663 2.578174 2.592674 13 H 2.897281 3.758969 3.223944 2.338917 2.296234 14 C 2.127263 2.387898 2.369701 2.894590 3.560617 15 H 2.330643 2.984698 2.264610 2.864746 3.203541 16 H 2.579774 2.556436 2.562909 3.671266 4.355051 6 7 8 9 10 6 H 0.000000 7 C 3.351202 0.000000 8 H 4.023000 1.089571 0.000000 9 C 2.776847 1.410458 2.155208 0.000000 10 H 3.163493 2.154324 2.450449 1.089235 0.000000 11 C 2.384261 2.424442 3.392576 1.382077 2.146981 12 H 2.552767 3.406980 4.281353 2.147788 2.483583 13 H 2.996424 2.752579 3.827133 2.158159 3.094782 14 C 3.566538 1.380165 2.146022 2.423199 3.389808 15 H 3.740381 2.158295 3.097089 2.746896 3.822244 16 H 4.345072 2.153596 2.494955 3.409896 4.284576 11 12 13 14 15 11 C 0.000000 12 H 1.082460 0.000000 13 H 1.086378 1.810953 0.000000 14 C 2.812855 3.888582 2.645922 0.000000 15 H 2.634237 3.667400 2.058384 1.086625 0.000000 16 H 3.886923 4.957249 3.675039 1.081503 1.808113 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466937 0.693564 -0.259039 2 1 0 -1.296635 1.240182 -1.177818 3 1 0 -1.980715 1.251807 0.512790 4 6 0 -1.461924 -0.690646 -0.248640 5 1 0 -1.999308 -1.239550 0.515439 6 1 0 -1.311194 -1.245764 -1.167591 7 6 0 1.267046 0.705049 -0.285797 8 1 0 1.860220 1.225984 -1.036754 9 6 0 1.266338 -0.705408 -0.287122 10 1 0 1.849905 -1.224424 -1.046400 11 6 0 0.378718 -1.407037 0.506593 12 1 0 0.274843 -2.479853 0.406618 13 1 0 0.074023 -1.036026 1.481134 14 6 0 0.383975 1.405811 0.510428 15 1 0 0.057273 1.022275 1.473195 16 1 0 0.268294 2.477371 0.420846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4105925 3.8324302 2.4453625 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 143.9245350068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981465 -0.008057 0.001057 -0.191468 Ang= -22.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112978802350 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003291873 0.003003989 0.000892894 2 1 0.000198813 -0.000110322 0.000228289 3 1 0.000489307 -0.000103253 -0.000533855 4 6 0.002501684 -0.002001351 -0.001158562 5 1 -0.001125965 -0.000446823 0.000217097 6 1 -0.000663728 -0.000292163 0.000612308 7 6 0.001792461 -0.001447771 0.001041907 8 1 0.000138313 0.000137717 -0.000093545 9 6 0.001967188 0.002631693 0.000532923 10 1 -0.000133653 -0.000019197 0.000065557 11 6 -0.002165205 -0.001204632 -0.000118418 12 1 0.000929957 -0.000142923 -0.000464225 13 1 0.000673825 0.000199124 -0.000643459 14 6 -0.000697936 -0.000040430 0.000426991 15 1 -0.000208689 -0.000237710 -0.000211513 16 1 -0.000404499 0.000074052 -0.000794388 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291873 RMS 0.001142360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004778962 RMS 0.001133584 Search for a saddle point. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.64341 0.00531 0.00550 0.00985 0.01557 Eigenvalues --- 0.01673 0.02378 0.03062 0.03320 0.03560 Eigenvalues --- 0.03688 0.03970 0.04797 0.05973 0.06817 Eigenvalues --- 0.07354 0.08559 0.09169 0.09911 0.10756 Eigenvalues --- 0.11200 0.11337 0.11750 0.13483 0.14509 Eigenvalues --- 0.19086 0.24315 0.25798 0.25814 0.26445 Eigenvalues --- 0.26613 0.26777 0.27399 0.27619 0.27820 Eigenvalues --- 0.28455 0.30096 0.47122 0.53545 0.60420 Eigenvalues --- 0.77928 0.80492 Eigenvectors required to have negative eigenvalues: R4 R3 A19 A12 R11 1 -0.44705 0.30312 -0.27219 -0.26164 0.25121 A21 D23 R8 A6 A14 1 0.25021 0.24788 -0.21373 -0.17310 -0.17074 RFO step: Lambda0=1.400886549D-05 Lambda=-3.00258040D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01430088 RMS(Int)= 0.00021528 Iteration 2 RMS(Cart)= 0.00020129 RMS(Int)= 0.00012559 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04575 -0.00012 0.00000 0.00249 0.00249 2.04825 R2 2.04521 -0.00005 0.00000 0.00196 0.00196 2.04717 R3 2.61587 -0.00280 0.00000 -0.00655 -0.00655 2.60931 R4 4.01994 -0.00134 0.00000 -0.04164 -0.04164 3.97831 R5 2.04745 -0.00044 0.00000 -0.00265 -0.00265 2.04480 R6 2.04872 -0.00043 0.00000 -0.00190 -0.00190 2.04682 R7 2.05899 -0.00007 0.00000 0.00007 0.00007 2.05906 R8 2.66538 0.00088 0.00000 0.00434 0.00434 2.66972 R9 2.60813 -0.00267 0.00000 -0.00214 -0.00214 2.60599 R10 2.05836 0.00004 0.00000 0.00096 0.00096 2.05931 R11 2.61175 -0.00174 0.00000 -0.00687 -0.00687 2.60487 R12 2.04555 -0.00036 0.00000 -0.00181 -0.00181 2.04374 R13 2.05296 -0.00036 0.00000 -0.00198 -0.00198 2.05098 R14 2.05342 -0.00032 0.00000 -0.00020 -0.00020 2.05322 R15 2.04374 -0.00021 0.00000 0.00060 0.00060 2.04435 A1 2.00368 -0.00032 0.00000 -0.01275 -0.01294 1.99074 A2 2.10681 0.00008 0.00000 -0.00293 -0.00311 2.10370 A3 1.57185 0.00081 0.00000 0.00853 0.00854 1.58039 A4 2.10848 0.00040 0.00000 0.00246 0.00221 2.11069 A5 1.55319 0.00113 0.00000 0.01265 0.01259 1.56577 A6 1.90598 -0.00225 0.00000 0.01150 0.01148 1.91745 A7 2.10610 0.00041 0.00000 0.00831 0.00798 2.11408 A8 2.10152 0.00028 0.00000 0.00565 0.00533 2.10684 A9 1.99031 -0.00020 0.00000 0.00416 0.00381 1.99412 A10 2.06887 0.00068 0.00000 -0.00987 -0.01001 2.05886 A11 2.09809 0.00110 0.00000 0.00318 0.00301 2.10109 A12 2.10361 -0.00193 0.00000 0.00174 0.00158 2.10519 A13 2.06790 0.00017 0.00000 -0.00334 -0.00334 2.06456 A14 2.10301 -0.00032 0.00000 0.00441 0.00441 2.10742 A15 2.09729 0.00005 0.00000 -0.00035 -0.00036 2.09694 A16 2.10799 0.00031 0.00000 0.00661 0.00625 2.11424 A17 2.11990 0.00045 0.00000 0.00865 0.00830 2.12820 A18 1.97622 -0.00014 0.00000 0.00291 0.00253 1.97875 A19 1.74978 -0.00478 0.00000 -0.00420 -0.00419 1.74560 A20 1.51147 0.00084 0.00000 0.01623 0.01621 1.52769 A21 1.78105 0.00301 0.00000 0.01072 0.01072 1.79177 A22 2.12270 0.00006 0.00000 -0.00194 -0.00198 2.12071 A23 2.12201 0.00038 0.00000 -0.00671 -0.00674 2.11527 A24 1.97246 0.00007 0.00000 0.00059 0.00040 1.97286 D1 -2.71053 -0.00097 0.00000 0.00037 0.00029 -2.71024 D2 -0.02644 0.00021 0.00000 0.04736 0.04736 0.02092 D3 0.03424 -0.00058 0.00000 -0.04155 -0.04157 -0.00734 D4 2.71833 0.00061 0.00000 0.00544 0.00549 2.72382 D5 1.79211 -0.00048 0.00000 -0.01680 -0.01681 1.77530 D6 -1.80698 0.00070 0.00000 0.03019 0.03025 -1.77673 D7 -1.22439 -0.00007 0.00000 -0.00258 -0.00258 -1.22697 D8 2.93762 -0.00008 0.00000 -0.00329 -0.00325 2.93437 D9 0.96860 -0.00040 0.00000 -0.00751 -0.00757 0.96104 D10 3.05506 0.00027 0.00000 0.01042 0.01044 3.06550 D11 0.93388 0.00026 0.00000 0.00971 0.00977 0.94365 D12 -1.03513 -0.00006 0.00000 0.00549 0.00546 -1.02968 D13 0.91824 -0.00017 0.00000 0.00038 0.00037 0.91861 D14 -1.20293 -0.00017 0.00000 -0.00033 -0.00030 -1.20323 D15 3.11124 -0.00050 0.00000 -0.00455 -0.00461 3.10662 D16 -0.01220 0.00077 0.00000 0.02758 0.02750 0.01530 D17 -2.96903 0.00133 0.00000 0.02326 0.02318 -2.94585 D18 2.95973 -0.00007 0.00000 -0.00510 -0.00503 2.95470 D19 0.00291 0.00049 0.00000 -0.00943 -0.00935 -0.00644 D20 1.92492 0.00133 0.00000 -0.03427 -0.03430 1.89061 D21 -2.74682 -0.00063 0.00000 -0.01794 -0.01800 -2.76482 D22 -0.01437 0.00088 0.00000 -0.04172 -0.04175 -0.05612 D23 -1.04417 0.00223 0.00000 0.00023 0.00028 -1.04390 D24 0.56728 0.00027 0.00000 0.01656 0.01658 0.58386 D25 -2.98346 0.00178 0.00000 -0.00722 -0.00717 -2.99062 D26 2.98758 -0.00115 0.00000 -0.01920 -0.01926 2.96833 D27 -0.59896 0.00048 0.00000 0.03000 0.03006 -0.56889 D28 0.03387 -0.00059 0.00000 -0.02330 -0.02336 0.01052 D29 2.73052 0.00104 0.00000 0.02591 0.02596 2.75648 Item Value Threshold Converged? Maximum Force 0.004779 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.052204 0.001800 NO RMS Displacement 0.014336 0.001200 NO Predicted change in Energy=-1.455431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916755 -0.008529 -0.011488 2 1 0 -0.853368 -0.595688 -0.920352 3 1 0 -0.212840 -0.305848 0.756414 4 6 0 -1.443132 1.267755 -0.036144 5 1 0 -1.171483 1.999448 0.713314 6 1 0 -1.817890 1.693867 -0.958723 7 6 0 -3.413531 -1.061846 -0.024210 8 1 0 -3.740725 -1.771825 -0.783232 9 6 0 -3.958381 0.241198 -0.057201 10 1 0 -4.691151 0.475214 -0.829095 11 6 0 -3.425565 1.247695 0.719438 12 1 0 -3.728571 2.277228 0.585652 13 1 0 -2.986864 1.050936 1.692461 14 6 0 -2.331884 -1.350688 0.780985 15 1 0 -2.190739 -0.859829 1.739972 16 1 0 -1.820763 -2.301719 0.712911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083886 0.000000 3 H 1.083314 1.818194 0.000000 4 C 1.380790 2.145242 2.148952 0.000000 5 H 2.149929 3.082985 2.497047 1.082061 0.000000 6 H 2.146497 2.484721 3.084922 1.083128 1.818496 7 C 2.709895 2.752237 3.380137 3.051172 3.865519 8 H 3.417545 3.120726 4.118928 3.882798 4.802411 9 C 3.052203 3.329642 3.871732 2.716752 3.384071 10 H 3.892114 3.985441 4.814475 3.436061 4.134051 11 C 2.899392 3.564150 3.568818 2.121637 2.376142 12 H 3.672542 4.334568 4.365983 2.574664 2.575298 13 H 2.882925 3.753661 3.226802 2.327701 2.270245 14 C 2.105230 2.377095 2.362761 2.883370 3.546057 15 H 2.327092 2.989257 2.277359 2.870560 3.204430 16 H 2.569184 2.552243 2.563358 3.666719 4.349897 6 7 8 9 10 6 H 0.000000 7 C 3.318635 0.000000 8 H 3.967255 1.089606 0.000000 9 C 2.739469 1.412754 2.150990 0.000000 10 H 3.123707 2.154694 2.440205 1.089741 0.000000 11 C 2.366413 2.426342 3.387454 1.378440 2.143919 12 H 2.525095 3.408899 4.274204 2.147438 2.485019 13 H 2.967935 2.755513 3.829536 2.158898 3.097466 14 C 3.544022 1.379032 2.146850 2.425315 3.390047 15 H 3.734078 2.156009 3.098509 2.750755 3.825508 16 H 4.331175 2.148847 2.491082 3.410119 4.281153 11 12 13 14 15 11 C 0.000000 12 H 1.081503 0.000000 13 H 1.085333 1.810787 0.000000 14 C 2.819844 3.892386 2.650960 0.000000 15 H 2.647252 3.679471 2.070530 1.086519 0.000000 16 H 3.895352 4.962124 3.682336 1.081821 1.808531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481230 0.629649 -0.256699 2 1 0 -1.342852 1.183777 -1.177896 3 1 0 -2.037393 1.166430 0.502325 4 6 0 -1.424822 -0.749982 -0.252736 5 1 0 -1.928109 -1.328210 0.510946 6 1 0 -1.222626 -1.297999 -1.164855 7 6 0 1.225315 0.761813 -0.282756 8 1 0 1.773286 1.300392 -1.055349 9 6 0 1.289859 -0.649461 -0.286499 10 1 0 1.894830 -1.136780 -1.050741 11 6 0 0.447078 -1.395565 0.509206 12 1 0 0.377915 -2.469121 0.398106 13 1 0 0.106323 -1.039930 1.476344 14 6 0 0.311590 1.421020 0.512406 15 1 0 0.014336 1.028550 1.480977 16 1 0 0.157551 2.488047 0.422610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3985795 3.8746472 2.4603796 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 144.1028738920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 -0.000569 0.000438 -0.022500 Ang= -2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112923041935 A.U. after 15 cycles NFock= 14 Conv=0.17D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274795 0.000005567 -0.000362868 2 1 -0.000245297 -0.000169244 0.000194286 3 1 -0.000050152 0.000111493 -0.000026218 4 6 -0.000051330 0.000352534 -0.000621005 5 1 0.000047968 -0.000000510 0.000218364 6 1 0.000644097 0.000245845 -0.000345588 7 6 0.000367111 0.001376406 -0.001724091 8 1 -0.000356804 -0.000705628 0.000746524 9 6 -0.000132560 -0.000467105 0.000125397 10 1 -0.000123315 -0.000082571 0.000119635 11 6 -0.000040728 -0.000007780 0.000386081 12 1 -0.000253385 0.000059340 0.000020618 13 1 -0.000401937 -0.000087233 0.000299104 14 6 -0.000996473 -0.000694964 0.001660652 15 1 -0.000017906 -0.000145576 0.000066493 16 1 0.000335916 0.000209427 -0.000757383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724091 RMS 0.000558940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002686043 RMS 0.000806996 Search for a saddle point. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.63259 0.00490 0.00725 0.01076 0.01605 Eigenvalues --- 0.01805 0.02492 0.03083 0.03319 0.03551 Eigenvalues --- 0.03655 0.03982 0.04836 0.05993 0.06831 Eigenvalues --- 0.07347 0.08582 0.09178 0.09919 0.10751 Eigenvalues --- 0.11204 0.11327 0.11794 0.13495 0.14519 Eigenvalues --- 0.19093 0.24325 0.25798 0.25815 0.26446 Eigenvalues --- 0.26613 0.26778 0.27401 0.27621 0.27820 Eigenvalues --- 0.28475 0.30104 0.47162 0.53525 0.60463 Eigenvalues --- 0.77674 0.80492 Eigenvectors required to have negative eigenvalues: R4 R3 A19 A12 R11 1 0.42604 -0.30574 0.27275 0.26133 -0.25383 D23 A21 R8 D20 A6 1 -0.25139 -0.24323 0.21629 -0.18616 0.17279 RFO step: Lambda0=2.785753719D-05 Lambda=-1.48727510D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00830311 RMS(Int)= 0.00007589 Iteration 2 RMS(Cart)= 0.00011782 RMS(Int)= 0.00002553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04825 -0.00009 0.00000 -0.00054 -0.00054 2.04771 R2 2.04717 -0.00008 0.00000 -0.00059 -0.00059 2.04658 R3 2.60931 0.00032 0.00000 0.00239 0.00239 2.61170 R4 3.97831 0.00179 0.00000 0.01046 0.01046 3.98877 R5 2.04480 0.00016 0.00000 0.00108 0.00108 2.04588 R6 2.04682 0.00017 0.00000 0.00026 0.00026 2.04708 R7 2.05906 0.00005 0.00000 0.00008 0.00008 2.05913 R8 2.66972 -0.00019 0.00000 -0.00312 -0.00312 2.66660 R9 2.60599 0.00077 0.00000 0.00258 0.00258 2.60858 R10 2.05931 -0.00002 0.00000 -0.00016 -0.00016 2.05915 R11 2.60487 0.00010 0.00000 0.00237 0.00237 2.60724 R12 2.04374 0.00012 0.00000 0.00061 0.00061 2.04436 R13 2.05098 0.00012 0.00000 0.00039 0.00039 2.05138 R14 2.05322 -0.00001 0.00000 -0.00151 -0.00151 2.05171 R15 2.04435 0.00002 0.00000 0.00051 0.00051 2.04485 A1 1.99074 0.00010 0.00000 0.00154 0.00153 1.99227 A2 2.10370 -0.00028 0.00000 0.00096 0.00096 2.10466 A3 1.58039 -0.00103 0.00000 -0.00238 -0.00238 1.57801 A4 2.11069 -0.00008 0.00000 -0.00032 -0.00032 2.11037 A5 1.56577 -0.00116 0.00000 -0.00235 -0.00235 1.56342 A6 1.91745 0.00263 0.00000 -0.00039 -0.00039 1.91707 A7 2.11408 -0.00015 0.00000 -0.00321 -0.00322 2.11086 A8 2.10684 -0.00012 0.00000 -0.00055 -0.00057 2.10628 A9 1.99412 0.00012 0.00000 0.00037 0.00035 1.99447 A10 2.05886 0.00010 0.00000 0.00759 0.00753 2.06638 A11 2.10109 -0.00120 0.00000 -0.00535 -0.00544 2.09565 A12 2.10519 0.00130 0.00000 0.00188 0.00181 2.10700 A13 2.06456 -0.00037 0.00000 0.00094 0.00094 2.06549 A14 2.10742 0.00061 0.00000 -0.00096 -0.00096 2.10646 A15 2.09694 -0.00012 0.00000 0.00044 0.00044 2.09738 A16 2.11424 -0.00015 0.00000 -0.00226 -0.00228 2.11196 A17 2.12820 -0.00017 0.00000 -0.00268 -0.00271 2.12549 A18 1.97875 0.00011 0.00000 0.00038 0.00034 1.97909 A19 1.74560 0.00269 0.00000 -0.00119 -0.00121 1.74438 A20 1.52769 0.00010 0.00000 0.00110 0.00110 1.52879 A21 1.79177 -0.00244 0.00000 -0.00939 -0.00943 1.78235 A22 2.12071 -0.00005 0.00000 0.00383 0.00382 2.12454 A23 2.11527 -0.00038 0.00000 -0.00533 -0.00538 2.10989 A24 1.97286 0.00023 0.00000 0.00587 0.00586 1.97872 D1 -2.71024 0.00031 0.00000 -0.01023 -0.01023 -2.72047 D2 0.02092 -0.00010 0.00000 -0.01991 -0.01991 0.00101 D3 -0.00734 -0.00037 0.00000 -0.00403 -0.00403 -0.01137 D4 2.72382 -0.00078 0.00000 -0.01370 -0.01370 2.71012 D5 1.77530 -0.00006 0.00000 -0.00743 -0.00743 1.76786 D6 -1.77673 -0.00047 0.00000 -0.01711 -0.01711 -1.79384 D7 -1.22697 0.00005 0.00000 0.00144 0.00143 -1.22554 D8 2.93437 -0.00008 0.00000 -0.00258 -0.00258 2.93178 D9 0.96104 -0.00021 0.00000 -0.00839 -0.00838 0.95265 D10 3.06550 -0.00005 0.00000 -0.00008 -0.00009 3.06541 D11 0.94365 -0.00017 0.00000 -0.00410 -0.00411 0.93955 D12 -1.02968 -0.00030 0.00000 -0.00991 -0.00990 -1.03958 D13 0.91861 -0.00007 0.00000 0.00136 0.00135 0.91996 D14 -1.20323 -0.00019 0.00000 -0.00267 -0.00267 -1.20590 D15 3.10662 -0.00032 0.00000 -0.00848 -0.00846 3.09816 D16 0.01530 -0.00077 0.00000 -0.01670 -0.01675 -0.00145 D17 -2.94585 -0.00151 0.00000 -0.01939 -0.01945 -2.96529 D18 2.95470 0.00015 0.00000 0.00554 0.00559 2.96029 D19 -0.00644 -0.00059 0.00000 0.00284 0.00290 -0.00355 D20 1.89061 -0.00115 0.00000 0.02420 0.02417 1.91479 D21 -2.76482 0.00064 0.00000 0.02557 0.02554 -2.73928 D22 -0.05612 0.00012 0.00000 0.03904 0.03900 -0.01711 D23 -1.04390 -0.00225 0.00000 -0.00010 -0.00006 -1.04395 D24 0.58386 -0.00046 0.00000 0.00128 0.00131 0.58516 D25 -2.99062 -0.00099 0.00000 0.01475 0.01477 -2.97586 D26 2.96833 0.00055 0.00000 0.00340 0.00340 2.97172 D27 -0.56889 -0.00007 0.00000 -0.01047 -0.01047 -0.57936 D28 0.01052 -0.00018 0.00000 0.00061 0.00061 0.01112 D29 2.75648 -0.00080 0.00000 -0.01326 -0.01326 2.74322 Item Value Threshold Converged? Maximum Force 0.002686 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.031551 0.001800 NO RMS Displacement 0.008281 0.001200 NO Predicted change in Energy=-6.085785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913996 -0.006329 -0.012594 2 1 0 -0.853710 -0.594267 -0.920824 3 1 0 -0.212093 -0.305225 0.756100 4 6 0 -1.440320 1.271373 -0.035572 5 1 0 -1.170673 1.998184 0.720159 6 1 0 -1.801194 1.703961 -0.960831 7 6 0 -3.414951 -1.061034 -0.024627 8 1 0 -3.751922 -1.783747 -0.767234 9 6 0 -3.959525 0.240292 -0.059336 10 1 0 -4.695362 0.472814 -0.828638 11 6 0 -3.424471 1.248497 0.715772 12 1 0 -3.731142 2.277204 0.581367 13 1 0 -2.993394 1.051338 1.692348 14 6 0 -2.333195 -1.351526 0.782168 15 1 0 -2.189582 -0.864506 1.741842 16 1 0 -1.818113 -2.299660 0.700600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083599 0.000000 3 H 1.083004 1.818595 0.000000 4 C 1.382052 2.146717 2.149639 0.000000 5 H 2.149624 3.084492 2.495168 1.082632 0.000000 6 H 2.147409 2.486198 3.083816 1.083267 1.819300 7 C 2.714282 2.753361 3.382172 3.056045 3.866563 8 H 3.432568 3.136572 4.127586 3.900333 4.814373 9 C 3.055856 3.329375 3.873729 2.722148 3.387550 10 H 3.897978 3.988164 4.818344 3.444118 4.141130 11 C 2.899584 3.561325 3.568620 2.121767 2.375217 12 H 3.674728 4.333767 4.368430 2.576854 2.579364 13 H 2.889530 3.756984 3.233026 2.333702 2.272440 14 C 2.110765 2.379600 2.365269 2.888863 3.546246 15 H 2.332731 2.991216 2.279243 2.877947 3.205777 16 H 2.566211 2.543118 2.561279 3.665645 4.346380 6 7 8 9 10 6 H 0.000000 7 C 3.335549 0.000000 8 H 4.000866 1.089646 0.000000 9 C 2.759241 1.411104 2.154287 0.000000 10 H 3.147921 2.153735 2.446614 1.089654 0.000000 11 C 2.377703 2.425328 3.391318 1.379694 2.145239 12 H 2.536076 3.407497 4.279074 2.147480 2.484684 13 H 2.981043 2.754602 3.829179 2.158612 3.096249 14 C 3.557678 1.380399 2.144819 2.426307 3.391570 15 H 3.748641 2.158835 3.095379 2.756360 3.830760 16 H 4.334699 2.147101 2.482000 3.408006 4.278288 11 12 13 14 15 11 C 0.000000 12 H 1.081827 0.000000 13 H 1.085541 1.811436 0.000000 14 C 2.820534 3.893875 2.652932 0.000000 15 H 2.653780 3.686929 2.078225 1.085720 0.000000 16 H 3.894873 4.962013 3.687009 1.082090 1.811585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473233 0.653897 -0.257438 2 1 0 -1.322497 1.204353 -1.178559 3 1 0 -2.017562 1.201534 0.501967 4 6 0 -1.440842 -0.727758 -0.250478 5 1 0 -1.950055 -1.292655 0.520033 6 1 0 -1.263504 -1.281106 -1.164712 7 6 0 1.239563 0.739808 -0.283548 8 1 0 1.810198 1.276995 -1.040604 9 6 0 1.280453 -0.670697 -0.287731 10 1 0 1.880280 -1.168600 -1.049077 11 6 0 0.422589 -1.402440 0.507364 12 1 0 0.338871 -2.475328 0.396668 13 1 0 0.095436 -1.042441 1.477813 14 6 0 0.337865 1.416816 0.512758 15 1 0 0.033291 1.034850 1.482359 16 1 0 0.197171 2.484648 0.408548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3981533 3.8622875 2.4542886 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 144.0255893661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000280 -0.000275 0.008515 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112864384991 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050128 0.000766524 -0.000088394 2 1 -0.000087913 -0.000012034 0.000109147 3 1 -0.000100508 0.000043955 0.000017194 4 6 0.000241332 -0.000607265 -0.000130838 5 1 -0.000033401 -0.000036038 -0.000052426 6 1 0.000024595 -0.000013959 0.000077747 7 6 0.000604975 -0.000352508 0.000275585 8 1 -0.000062161 0.000064659 -0.000017919 9 6 0.000231399 0.000489066 0.000315682 10 1 -0.000000116 0.000020845 0.000014226 11 6 -0.000304624 -0.000330921 -0.000113165 12 1 0.000085475 -0.000046147 -0.000041807 13 1 -0.000026961 0.000034036 -0.000055460 14 6 -0.000745323 -0.000124768 -0.000207889 15 1 0.000052098 -0.000000971 -0.000075890 16 1 0.000071004 0.000105526 -0.000025793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766524 RMS 0.000246838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000694435 RMS 0.000148952 Search for a saddle point. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.63161 0.00456 0.00926 0.01114 0.01536 Eigenvalues --- 0.01744 0.02489 0.03081 0.03311 0.03514 Eigenvalues --- 0.03682 0.03981 0.04875 0.05989 0.06828 Eigenvalues --- 0.07404 0.08588 0.09180 0.09910 0.10755 Eigenvalues --- 0.11211 0.11332 0.11818 0.13755 0.14616 Eigenvalues --- 0.19273 0.24328 0.25798 0.25815 0.26447 Eigenvalues --- 0.26614 0.26779 0.27402 0.27623 0.27821 Eigenvalues --- 0.28489 0.30108 0.47176 0.53572 0.60466 Eigenvalues --- 0.79121 0.80557 Eigenvectors required to have negative eigenvalues: R4 R3 A19 A12 R11 1 0.43343 -0.30469 0.26559 0.26352 -0.25155 D23 A21 R8 D20 A6 1 -0.24894 -0.24166 0.21576 -0.18396 0.17574 RFO step: Lambda0=3.936856732D-07 Lambda=-6.67321614D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00308569 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04771 -0.00009 0.00000 -0.00045 -0.00045 2.04725 R2 2.04658 -0.00007 0.00000 -0.00032 -0.00032 2.04626 R3 2.61170 -0.00069 0.00000 -0.00088 -0.00088 2.61082 R4 3.98877 0.00018 0.00000 0.00733 0.00733 3.99610 R5 2.04588 -0.00007 0.00000 0.00025 0.00025 2.04613 R6 2.04708 -0.00008 0.00000 0.00014 0.00014 2.04721 R7 2.05913 -0.00001 0.00000 -0.00006 -0.00006 2.05907 R8 2.66660 0.00016 0.00000 0.00035 0.00035 2.66695 R9 2.60858 -0.00066 0.00000 -0.00146 -0.00146 2.60711 R10 2.05915 -0.00001 0.00000 0.00008 0.00008 2.05922 R11 2.60724 -0.00046 0.00000 -0.00024 -0.00024 2.60700 R12 2.04436 -0.00006 0.00000 0.00016 0.00016 2.04451 R13 2.05138 -0.00007 0.00000 0.00004 0.00004 2.05142 R14 2.05171 -0.00006 0.00000 -0.00019 -0.00019 2.05153 R15 2.04485 -0.00006 0.00000 -0.00025 -0.00025 2.04461 A1 1.99227 0.00002 0.00000 0.00104 0.00103 1.99331 A2 2.10466 -0.00002 0.00000 0.00093 0.00092 2.10558 A3 1.57801 -0.00011 0.00000 -0.00333 -0.00333 1.57468 A4 2.11037 0.00002 0.00000 -0.00002 -0.00002 2.11034 A5 1.56342 -0.00005 0.00000 -0.00143 -0.00143 1.56199 A6 1.91707 0.00010 0.00000 0.00004 0.00004 1.91710 A7 2.11086 0.00001 0.00000 -0.00068 -0.00068 2.11018 A8 2.10628 0.00002 0.00000 -0.00044 -0.00044 2.10583 A9 1.99447 -0.00003 0.00000 -0.00132 -0.00132 1.99315 A10 2.06638 0.00005 0.00000 -0.00108 -0.00108 2.06530 A11 2.09565 0.00021 0.00000 0.00205 0.00205 2.09770 A12 2.10700 -0.00026 0.00000 -0.00090 -0.00090 2.10609 A13 2.06549 0.00000 0.00000 -0.00037 -0.00037 2.06512 A14 2.10646 0.00003 0.00000 0.00081 0.00081 2.10727 A15 2.09738 -0.00003 0.00000 -0.00047 -0.00047 2.09691 A16 2.11196 0.00001 0.00000 -0.00066 -0.00066 2.11130 A17 2.12549 0.00003 0.00000 -0.00030 -0.00030 2.12519 A18 1.97909 -0.00001 0.00000 -0.00054 -0.00054 1.97855 A19 1.74438 -0.00014 0.00000 -0.00070 -0.00070 1.74369 A20 1.52879 0.00005 0.00000 -0.00244 -0.00244 1.52635 A21 1.78235 -0.00006 0.00000 -0.00084 -0.00084 1.78151 A22 2.12454 -0.00005 0.00000 0.00060 0.00060 2.12513 A23 2.10989 0.00013 0.00000 0.00168 0.00167 2.11156 A24 1.97872 -0.00002 0.00000 -0.00079 -0.00080 1.97792 D1 -2.72047 -0.00006 0.00000 0.00217 0.00217 -2.71830 D2 0.00101 -0.00005 0.00000 -0.00494 -0.00494 -0.00393 D3 -0.01137 0.00001 0.00000 0.00769 0.00769 -0.00368 D4 2.71012 0.00002 0.00000 0.00058 0.00058 2.71070 D5 1.76786 0.00003 0.00000 0.00589 0.00589 1.77375 D6 -1.79384 0.00003 0.00000 -0.00122 -0.00122 -1.79505 D7 -1.22554 -0.00006 0.00000 -0.00298 -0.00298 -1.22852 D8 2.93178 -0.00001 0.00000 -0.00311 -0.00311 2.92868 D9 0.95265 0.00001 0.00000 -0.00173 -0.00173 0.95093 D10 3.06541 -0.00009 0.00000 -0.00403 -0.00403 3.06138 D11 0.93955 -0.00004 0.00000 -0.00416 -0.00416 0.93539 D12 -1.03958 -0.00002 0.00000 -0.00278 -0.00278 -1.04236 D13 0.91996 -0.00011 0.00000 -0.00340 -0.00340 0.91656 D14 -1.20590 -0.00006 0.00000 -0.00353 -0.00353 -1.20943 D15 3.09816 -0.00005 0.00000 -0.00215 -0.00215 3.09600 D16 -0.00145 -0.00004 0.00000 -0.00064 -0.00064 -0.00209 D17 -2.96529 -0.00005 0.00000 -0.00038 -0.00038 -2.96567 D18 2.96029 -0.00004 0.00000 0.00000 0.00000 2.96029 D19 -0.00355 -0.00004 0.00000 0.00026 0.00026 -0.00329 D20 1.91479 -0.00006 0.00000 0.00383 0.00383 1.91862 D21 -2.73928 -0.00009 0.00000 0.00060 0.00060 -2.73868 D22 -0.01711 0.00006 0.00000 0.00466 0.00466 -0.01245 D23 -1.04395 -0.00005 0.00000 0.00351 0.00351 -1.04045 D24 0.58516 -0.00008 0.00000 0.00028 0.00028 0.58544 D25 -2.97586 0.00007 0.00000 0.00434 0.00434 -2.97151 D26 2.97172 -0.00007 0.00000 0.00055 0.00055 2.97227 D27 -0.57936 0.00000 0.00000 -0.00397 -0.00397 -0.58333 D28 0.01112 -0.00008 0.00000 0.00080 0.00079 0.01192 D29 2.74322 -0.00001 0.00000 -0.00372 -0.00372 2.73950 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.008956 0.001800 NO RMS Displacement 0.003086 0.001200 NO Predicted change in Energy=-3.139931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914298 -0.003661 -0.011726 2 1 0 -0.853490 -0.593557 -0.918363 3 1 0 -0.214789 -0.301286 0.759401 4 6 0 -1.443231 1.272436 -0.036093 5 1 0 -1.172189 2.001254 0.717393 6 1 0 -1.801923 1.704092 -0.962719 7 6 0 -3.415695 -1.062772 -0.024533 8 1 0 -3.755755 -1.783991 -0.767137 9 6 0 -3.957492 0.239923 -0.058826 10 1 0 -4.693176 0.473794 -0.827922 11 6 0 -3.420473 1.247545 0.715452 12 1 0 -3.726403 2.276490 0.580520 13 1 0 -2.992544 1.050394 1.693438 14 6 0 -2.334783 -1.354397 0.781661 15 1 0 -2.189789 -0.867751 1.741205 16 1 0 -1.817612 -2.301144 0.698951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083359 0.000000 3 H 1.082834 1.818861 0.000000 4 C 1.381588 2.146654 2.149065 0.000000 5 H 2.148908 3.083879 2.494007 1.082765 0.000000 6 H 2.146785 2.486098 3.083218 1.083339 1.818693 7 C 2.716407 2.753904 3.382338 3.056787 3.869370 8 H 3.437165 3.140564 4.131244 3.901787 4.817336 9 C 3.053291 3.326909 3.869138 2.718108 3.385663 10 H 3.895389 3.986302 4.814176 3.439036 4.137448 11 C 2.893996 3.556460 3.560508 2.115402 2.371257 12 H 3.668484 4.328677 4.359857 2.569282 2.572643 13 H 2.887512 3.754948 3.227288 2.332586 2.273872 14 C 2.114646 2.379745 2.367258 2.892030 3.551922 15 H 2.333730 2.989010 2.277157 2.880372 3.211681 16 H 2.568943 2.541867 2.563616 3.667550 4.350579 6 7 8 9 10 6 H 0.000000 7 C 3.337662 0.000000 8 H 4.002804 1.089615 0.000000 9 C 2.758132 1.411288 2.153749 0.000000 10 H 3.145020 2.153700 2.445414 1.089694 0.000000 11 C 2.375794 2.425935 3.391268 1.379564 2.144870 12 H 2.532360 3.407829 4.278382 2.147037 2.483560 13 H 2.983299 2.756075 3.830230 2.158337 3.095460 14 C 3.561061 1.379625 2.145341 2.425172 3.390436 15 H 3.751803 2.158404 3.095728 2.755328 3.829765 16 H 4.336278 2.147292 2.484604 3.407394 4.277907 11 12 13 14 15 11 C 0.000000 12 H 1.081910 0.000000 13 H 1.085563 1.811200 0.000000 14 C 2.820143 3.893636 2.654620 0.000000 15 H 2.653531 3.687089 2.079898 1.085621 0.000000 16 H 3.893921 4.961072 3.688126 1.081960 1.810918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453968 0.694260 -0.257266 2 1 0 -1.286565 1.241359 -1.177226 3 1 0 -1.980223 1.256311 0.504104 4 6 0 -1.459502 -0.687302 -0.250682 5 1 0 -1.987418 -1.237648 0.517956 6 1 0 -1.300152 -1.244676 -1.165867 7 6 0 1.262293 0.703625 -0.283831 8 1 0 1.850980 1.220531 -1.041139 9 6 0 1.258293 -0.707655 -0.286517 10 1 0 1.842563 -1.224860 -1.047149 11 6 0 0.377416 -1.411786 0.508121 12 1 0 0.261189 -2.481751 0.397688 13 1 0 0.063827 -1.042716 1.479666 14 6 0 0.382137 1.408351 0.511186 15 1 0 0.065101 1.037181 1.480873 16 1 0 0.270686 2.479307 0.405033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997400 3.8652719 2.4554906 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 144.0455624138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.000455 0.000095 0.014749 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861624422 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080417 0.000007929 0.000081217 2 1 -0.000012204 -0.000023026 0.000033908 3 1 0.000000959 0.000002173 -0.000007707 4 6 0.000086132 0.000056524 -0.000153655 5 1 -0.000021671 -0.000000852 0.000014917 6 1 -0.000027065 -0.000008843 0.000001828 7 6 0.000011405 0.000167430 -0.000052213 8 1 0.000053675 -0.000017510 -0.000011192 9 6 -0.000137977 -0.000065563 -0.000012049 10 1 0.000004316 0.000006767 -0.000001684 11 6 -0.000050323 0.000038027 0.000096150 12 1 0.000008922 0.000004971 -0.000008485 13 1 0.000019529 -0.000001530 -0.000006885 14 6 -0.000034781 -0.000214675 0.000115064 15 1 0.000036989 0.000041522 -0.000042682 16 1 -0.000018323 0.000006655 -0.000046532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214675 RMS 0.000062969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000177186 RMS 0.000059477 Search for a saddle point. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.62590 -0.00100 0.00948 0.01059 0.01616 Eigenvalues --- 0.01771 0.02556 0.03049 0.03301 0.03459 Eigenvalues --- 0.03703 0.04048 0.04862 0.05985 0.06811 Eigenvalues --- 0.07454 0.08567 0.09181 0.09929 0.10761 Eigenvalues --- 0.11214 0.11333 0.11804 0.13810 0.14703 Eigenvalues --- 0.19343 0.24338 0.25799 0.25815 0.26446 Eigenvalues --- 0.26614 0.26778 0.27402 0.27625 0.27821 Eigenvalues --- 0.28495 0.30115 0.47156 0.53574 0.60466 Eigenvalues --- 0.79406 0.80585 Eigenvectors required to have negative eigenvalues: R4 R3 A12 A19 R11 1 0.44280 -0.30592 0.26404 0.26163 -0.25165 D23 A21 R8 D20 A6 1 -0.24444 -0.24168 0.21629 -0.17978 0.17750 RFO step: Lambda0=1.547338572D-07 Lambda=-1.00387002D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10663515 RMS(Int)= 0.00775671 Iteration 2 RMS(Cart)= 0.00944148 RMS(Int)= 0.00048911 Iteration 3 RMS(Cart)= 0.00006513 RMS(Int)= 0.00048647 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00048647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04725 -0.00002 0.00000 -0.00534 -0.00534 2.04191 R2 2.04626 -0.00001 0.00000 -0.00038 -0.00038 2.04588 R3 2.61082 0.00003 0.00000 0.01099 0.01099 2.62181 R4 3.99610 0.00010 0.00000 0.07191 0.07191 4.06801 R5 2.04613 0.00000 0.00000 0.00345 0.00345 2.04958 R6 2.04721 0.00000 0.00000 0.00362 0.00362 2.05083 R7 2.05907 0.00000 0.00000 0.00457 0.00457 2.06364 R8 2.66695 0.00004 0.00000 -0.01620 -0.01620 2.65075 R9 2.60711 0.00010 0.00000 0.01081 0.01081 2.61792 R10 2.05922 0.00000 0.00000 -0.00319 -0.00319 2.05604 R11 2.60700 0.00007 0.00000 0.01566 0.01566 2.62266 R12 2.04451 0.00000 0.00000 0.00288 0.00288 2.04740 R13 2.05142 0.00000 0.00000 0.00137 0.00137 2.05279 R14 2.05153 -0.00001 0.00000 -0.01165 -0.01165 2.03987 R15 2.04461 -0.00001 0.00000 0.00077 0.00077 2.04537 A1 1.99331 0.00000 0.00000 -0.00783 -0.00823 1.98508 A2 2.10558 -0.00004 0.00000 0.02976 0.02978 2.13536 A3 1.57468 -0.00010 0.00000 -0.05926 -0.05910 1.51558 A4 2.11034 0.00003 0.00000 -0.00911 -0.00930 2.10104 A5 1.56199 -0.00005 0.00000 0.00303 0.00311 1.56509 A6 1.91710 0.00016 0.00000 0.01988 0.01999 1.93710 A7 2.11018 0.00001 0.00000 -0.01119 -0.01243 2.09775 A8 2.10583 0.00000 0.00000 -0.01448 -0.01571 2.09012 A9 1.99315 0.00000 0.00000 -0.00726 -0.00866 1.98449 A10 2.06530 -0.00002 0.00000 0.00070 0.00064 2.06594 A11 2.09770 -0.00013 0.00000 -0.03006 -0.03018 2.06752 A12 2.10609 0.00016 0.00000 0.03316 0.03307 2.13917 A13 2.06512 0.00000 0.00000 0.01440 0.01431 2.07943 A14 2.10727 0.00001 0.00000 -0.02188 -0.02196 2.08532 A15 2.09691 -0.00001 0.00000 0.00400 0.00393 2.10084 A16 2.11130 0.00000 0.00000 -0.01281 -0.01342 2.09787 A17 2.12519 0.00001 0.00000 -0.00793 -0.00855 2.11665 A18 1.97855 0.00000 0.00000 -0.00145 -0.00213 1.97642 A19 1.74369 0.00012 0.00000 -0.02891 -0.02936 1.71433 A20 1.52635 0.00001 0.00000 -0.01929 -0.01862 1.50773 A21 1.78151 -0.00014 0.00000 -0.02228 -0.02373 1.75778 A22 2.12513 -0.00003 0.00000 0.03424 0.03333 2.15846 A23 2.11156 0.00000 0.00000 -0.03957 -0.04117 2.07039 A24 1.97792 0.00002 0.00000 0.03652 0.03572 2.01364 D1 -2.71830 -0.00001 0.00000 0.15369 0.15344 -2.56487 D2 -0.00393 0.00002 0.00000 0.06155 0.06168 0.05775 D3 -0.00368 -0.00005 0.00000 0.18710 0.18697 0.18329 D4 2.71070 -0.00002 0.00000 0.09496 0.09521 2.80591 D5 1.77375 0.00002 0.00000 0.20010 0.19991 1.97366 D6 -1.79505 0.00005 0.00000 0.10796 0.10815 -1.68691 D7 -1.22852 -0.00003 0.00000 -0.17753 -0.17749 -1.40600 D8 2.92868 -0.00001 0.00000 -0.20729 -0.20726 2.72142 D9 0.95093 -0.00003 0.00000 -0.23957 -0.23931 0.71162 D10 3.06138 -0.00002 0.00000 -0.17017 -0.17030 2.89108 D11 0.93539 0.00000 0.00000 -0.19993 -0.20007 0.73532 D12 -1.04236 -0.00002 0.00000 -0.23221 -0.23212 -1.27448 D13 0.91656 -0.00007 0.00000 -0.16599 -0.16612 0.75044 D14 -1.20943 -0.00005 0.00000 -0.19575 -0.19590 -1.40533 D15 3.09600 -0.00007 0.00000 -0.22803 -0.22794 2.86806 D16 -0.00209 -0.00004 0.00000 0.05948 0.05930 0.05720 D17 -2.96567 -0.00007 0.00000 0.08106 0.08094 -2.88473 D18 2.96029 0.00001 0.00000 0.08025 0.08037 3.04066 D19 -0.00329 -0.00002 0.00000 0.10183 0.10201 0.09873 D20 1.91862 -0.00011 0.00000 0.01536 0.01611 1.93473 D21 -2.73868 -0.00003 0.00000 -0.01873 -0.01922 -2.75789 D22 -0.01245 -0.00002 0.00000 0.07972 0.07916 0.06671 D23 -1.04045 -0.00018 0.00000 -0.00910 -0.00815 -1.04860 D24 0.58544 -0.00010 0.00000 -0.04318 -0.04347 0.54197 D25 -2.97151 -0.00009 0.00000 0.05527 0.05491 -2.91661 D26 2.97227 0.00000 0.00000 -0.00598 -0.00606 2.96621 D27 -0.58333 0.00003 0.00000 -0.07072 -0.07055 -0.65388 D28 0.01192 -0.00003 0.00000 0.01501 0.01484 0.02676 D29 2.73950 0.00000 0.00000 -0.04973 -0.04964 2.68986 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.348136 0.001800 NO RMS Displacement 0.110714 0.001200 NO Predicted change in Energy=-3.453256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910769 0.025560 0.057002 2 1 0 -0.745973 -0.645816 -0.773447 3 1 0 -0.288776 -0.185055 0.917732 4 6 0 -1.485542 1.278030 -0.103743 5 1 0 -1.183825 2.102441 0.533167 6 1 0 -1.834953 1.588610 -1.083147 7 6 0 -3.415924 -1.032801 -0.045524 8 1 0 -3.734461 -1.723435 -0.829165 9 6 0 -3.969900 0.255760 -0.027159 10 1 0 -4.736184 0.513485 -0.755273 11 6 0 -3.375993 1.243565 0.745916 12 1 0 -3.689832 2.275771 0.646472 13 1 0 -2.947983 1.017476 1.718395 14 6 0 -2.357310 -1.401022 0.768683 15 1 0 -2.183800 -0.984996 1.749518 16 1 0 -1.842416 -2.330206 0.561275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080532 0.000000 3 H 1.082631 1.811468 0.000000 4 C 1.387402 2.167175 2.148552 0.000000 5 H 2.148191 3.074390 2.486290 1.084593 0.000000 6 H 2.144103 2.504885 3.088699 1.085255 1.816717 7 C 2.721478 2.794327 3.380175 3.011595 3.891901 8 H 3.437662 3.177330 4.158246 3.820035 4.795730 9 C 3.068934 3.429794 3.825939 2.687552 3.389161 10 H 3.941023 4.155249 4.802743 3.402307 4.099283 11 C 2.834690 3.577042 3.406080 2.072900 2.364008 12 H 3.624101 4.383850 4.206712 2.533220 2.514548 13 H 2.809691 3.718153 3.026305 2.350917 2.386246 14 C 2.152698 2.354763 2.404085 2.949310 3.702269 15 H 2.346581 2.923652 2.218759 3.007230 3.465795 16 H 2.583001 2.412642 2.672552 3.686323 4.481394 6 7 8 9 10 6 H 0.000000 7 C 3.232324 0.000000 8 H 3.826523 1.092033 0.000000 9 C 2.729395 1.402718 2.148455 0.000000 10 H 3.111356 2.153563 2.452085 1.088009 0.000000 11 C 2.416470 2.410356 3.378235 1.387851 2.153301 12 H 2.627612 3.391243 4.262997 2.147710 2.483021 13 H 3.068169 2.744815 3.823768 2.161361 3.093655 14 C 3.555282 1.385346 2.133920 2.445147 3.412744 15 H 3.843062 2.177748 3.098297 2.808240 3.877381 16 H 4.249858 2.127766 2.425145 3.399950 4.265415 11 12 13 14 15 11 C 0.000000 12 H 1.083435 0.000000 13 H 1.086289 1.811812 0.000000 14 C 2.834092 3.912718 2.664579 0.000000 15 H 2.719380 3.757319 2.143558 1.079453 0.000000 16 H 3.893301 4.963388 3.710549 1.082365 1.827034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360102 0.874310 -0.193953 2 1 0 -1.166389 1.510153 -1.045851 3 1 0 -1.776074 1.399700 0.656354 4 6 0 -1.511395 -0.499725 -0.312359 5 1 0 -2.186196 -1.033107 0.348313 6 1 0 -1.381997 -0.974459 -1.279656 7 6 0 1.331806 0.493200 -0.315719 8 1 0 1.950730 0.898862 -1.118779 9 6 0 1.146171 -0.895814 -0.254092 10 1 0 1.663299 -1.531745 -0.969587 11 6 0 0.138301 -1.415333 0.546174 12 1 0 -0.123198 -2.464699 0.480729 13 1 0 -0.101989 -0.972930 1.508756 14 6 0 0.621478 1.376501 0.480772 15 1 0 0.270174 1.137773 1.473150 16 1 0 0.654089 2.431614 0.241632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778599 3.8816588 2.4617594 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 144.0019939499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997407 0.006250 -0.000706 0.071698 Ang= 8.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114301747572 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001996165 -0.002611169 0.003224812 2 1 -0.000981524 0.001352582 -0.001474088 3 1 0.001162102 0.000705310 -0.000509218 4 6 -0.001771681 -0.002082698 0.001441313 5 1 -0.002374030 -0.000582066 0.001021627 6 1 -0.000682425 0.000148384 0.000799828 7 6 -0.000693030 -0.007002148 0.003442260 8 1 -0.001056927 0.000488496 0.000006932 9 6 0.003848192 0.002262752 0.001237497 10 1 0.000256523 0.000165555 -0.000375604 11 6 0.002129524 0.001407826 -0.002407301 12 1 0.000410929 -0.000071980 0.000155118 13 1 0.000943425 0.000326630 -0.000769390 14 6 0.002281325 0.006913922 -0.010686217 15 1 -0.001794595 -0.000527831 0.000955609 16 1 0.000318354 -0.000893565 0.003936824 ------------------------------------------------------------------- Cartesian Forces: Max 0.010686217 RMS 0.002631921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015088514 RMS 0.004154809 Search for a saddle point. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.62354 0.00344 0.00972 0.01066 0.01615 Eigenvalues --- 0.01770 0.02578 0.03109 0.03302 0.03459 Eigenvalues --- 0.03722 0.04047 0.04870 0.05944 0.06797 Eigenvalues --- 0.07448 0.08544 0.09174 0.09895 0.10756 Eigenvalues --- 0.11211 0.11332 0.11800 0.13782 0.14710 Eigenvalues --- 0.19405 0.24317 0.25798 0.25814 0.26449 Eigenvalues --- 0.26614 0.26781 0.27401 0.27624 0.27820 Eigenvalues --- 0.28498 0.30101 0.47145 0.53584 0.60443 Eigenvalues --- 0.79619 0.80564 Eigenvectors required to have negative eigenvalues: R4 R3 A19 A12 R11 1 0.43834 -0.30636 0.26210 0.26091 -0.25249 D23 A21 R8 D20 A6 1 -0.24573 -0.23650 0.21720 -0.18372 0.17474 RFO step: Lambda0=8.066588081D-04 Lambda=-2.95121372D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06151534 RMS(Int)= 0.00197283 Iteration 2 RMS(Cart)= 0.00250974 RMS(Int)= 0.00031859 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00031857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04191 0.00014 0.00000 0.00204 0.00204 2.04395 R2 2.04588 0.00013 0.00000 0.00045 0.00045 2.04632 R3 2.62181 -0.00065 0.00000 -0.01154 -0.01154 2.61027 R4 4.06801 -0.00799 0.00000 -0.02668 -0.02668 4.04133 R5 2.04958 -0.00050 0.00000 -0.00230 -0.00230 2.04728 R6 2.05083 -0.00046 0.00000 -0.00215 -0.00215 2.04868 R7 2.06364 -0.00001 0.00000 -0.00318 -0.00318 2.06046 R8 2.65075 0.00073 0.00000 0.01547 0.01547 2.66622 R9 2.61792 -0.00586 0.00000 -0.01414 -0.01414 2.60378 R10 2.05604 0.00011 0.00000 0.00307 0.00307 2.05911 R11 2.62266 0.00099 0.00000 -0.01379 -0.01379 2.60887 R12 2.04740 -0.00020 0.00000 -0.00172 -0.00172 2.04568 R13 2.05279 -0.00039 0.00000 -0.00086 -0.00086 2.05193 R14 2.03987 0.00038 0.00000 0.00877 0.00877 2.04864 R15 2.04537 0.00016 0.00000 -0.00030 -0.00030 2.04508 A1 1.98508 0.00050 0.00000 0.01257 0.01249 1.99756 A2 2.13536 0.00044 0.00000 -0.01581 -0.01573 2.11963 A3 1.51558 0.00687 0.00000 0.03342 0.03345 1.54903 A4 2.10104 0.00030 0.00000 -0.00089 -0.00098 2.10007 A5 1.56509 0.00624 0.00000 -0.00254 -0.00259 1.56250 A6 1.93710 -0.01509 0.00000 -0.01540 -0.01541 1.92169 A7 2.09775 0.00087 0.00000 0.01268 0.01187 2.10962 A8 2.09012 0.00077 0.00000 0.01416 0.01335 2.10346 A9 1.98449 -0.00061 0.00000 0.00548 0.00459 1.98908 A10 2.06594 0.00279 0.00000 -0.00248 -0.00250 2.06344 A11 2.06752 0.00654 0.00000 0.02451 0.02446 2.09198 A12 2.13917 -0.00983 0.00000 -0.02410 -0.02413 2.11503 A13 2.07943 0.00086 0.00000 -0.01396 -0.01402 2.06541 A14 2.08532 -0.00139 0.00000 0.02190 0.02184 2.10716 A15 2.10084 -0.00002 0.00000 -0.00473 -0.00477 2.09606 A16 2.09787 0.00037 0.00000 0.01075 0.01040 2.10827 A17 2.11665 0.00061 0.00000 0.00807 0.00773 2.12437 A18 1.97642 -0.00041 0.00000 0.00029 -0.00008 1.97633 A19 1.71433 -0.01137 0.00000 0.02803 0.02748 1.74181 A20 1.50773 -0.00044 0.00000 0.00160 0.00193 1.50967 A21 1.75778 0.01100 0.00000 0.02228 0.02115 1.77892 A22 2.15846 -0.00076 0.00000 -0.01898 -0.01931 2.13915 A23 2.07039 0.00239 0.00000 0.03557 0.03444 2.10483 A24 2.01364 -0.00120 0.00000 -0.03428 -0.03454 1.97910 D1 -2.56487 -0.00343 0.00000 -0.09255 -0.09265 -2.65752 D2 0.05775 -0.00136 0.00000 -0.02072 -0.02062 0.03713 D3 0.18329 0.00050 0.00000 -0.10238 -0.10249 0.08080 D4 2.80591 0.00257 0.00000 -0.03055 -0.03046 2.77545 D5 1.97366 -0.00176 0.00000 -0.11665 -0.11675 1.85692 D6 -1.68691 0.00031 0.00000 -0.04482 -0.04471 -1.73162 D7 -1.40600 -0.00040 0.00000 0.08988 0.08981 -1.31620 D8 2.72142 0.00065 0.00000 0.10829 0.10829 2.82971 D9 0.71162 0.00174 0.00000 0.14247 0.14270 0.85432 D10 2.89108 -0.00030 0.00000 0.07815 0.07802 2.96910 D11 0.73532 0.00075 0.00000 0.09656 0.09651 0.83183 D12 -1.27448 0.00184 0.00000 0.13074 0.13092 -1.14356 D13 0.75044 0.00015 0.00000 0.08395 0.08378 0.83422 D14 -1.40533 0.00121 0.00000 0.10236 0.10227 -1.30306 D15 2.86806 0.00229 0.00000 0.13655 0.13667 3.00473 D16 0.05720 0.00306 0.00000 -0.04110 -0.04121 0.01599 D17 -2.88473 0.00618 0.00000 -0.05850 -0.05856 -2.94329 D18 3.04066 -0.00006 0.00000 -0.05416 -0.05410 2.98656 D19 0.09873 0.00306 0.00000 -0.07156 -0.07145 0.02728 D20 1.93473 0.00822 0.00000 0.00537 0.00585 1.94058 D21 -2.75789 -0.00004 0.00000 0.02306 0.02282 -2.73507 D22 0.06671 0.00144 0.00000 -0.04955 -0.04995 0.01676 D23 -1.04860 0.01167 0.00000 0.02077 0.02136 -1.02723 D24 0.54197 0.00341 0.00000 0.03847 0.03833 0.58030 D25 -2.91661 0.00489 0.00000 -0.03415 -0.03444 -2.95105 D26 2.96621 -0.00175 0.00000 0.00859 0.00856 2.97477 D27 -0.65388 -0.00049 0.00000 0.05527 0.05536 -0.59852 D28 0.02676 0.00131 0.00000 -0.00800 -0.00809 0.01867 D29 2.68986 0.00257 0.00000 0.03868 0.03871 2.72857 Item Value Threshold Converged? Maximum Force 0.015089 0.000450 NO RMS Force 0.004155 0.000300 NO Maximum Displacement 0.209000 0.001800 NO RMS Displacement 0.061845 0.001200 NO Predicted change in Energy=-1.333520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904904 0.012224 0.018424 2 1 0 -0.790507 -0.612816 -0.856863 3 1 0 -0.246795 -0.242056 0.839908 4 6 0 -1.461262 1.273783 -0.064694 5 1 0 -1.191943 2.047897 0.643765 6 1 0 -1.828626 1.652169 -1.011888 7 6 0 -3.421007 -1.056152 -0.033791 8 1 0 -3.767506 -1.762405 -0.788777 9 6 0 -3.957668 0.248657 -0.044368 10 1 0 -4.707295 0.493543 -0.796294 11 6 0 -3.397641 1.248079 0.725990 12 1 0 -3.706054 2.278806 0.606204 13 1 0 -2.960075 1.042085 1.698171 14 6 0 -2.346602 -1.379186 0.766086 15 1 0 -2.184061 -0.924303 1.736615 16 1 0 -1.831695 -2.322956 0.642215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081613 0.000000 3 H 1.082867 1.819922 0.000000 4 C 1.381295 2.153299 2.142663 0.000000 5 H 2.148816 3.080978 2.485088 1.083374 0.000000 6 H 2.145746 2.496373 3.085356 1.084116 1.817457 7 C 2.734031 2.791687 3.391419 3.044692 3.881099 8 H 3.463434 3.191977 4.166471 3.880915 4.817064 9 C 3.062550 3.381300 3.846209 2.698766 3.370464 10 H 3.918368 4.070494 4.807736 3.417710 4.104569 11 C 2.870840 3.572884 3.487307 2.091747 2.347674 12 H 3.650934 4.359180 4.286704 2.549365 2.524972 13 H 2.847084 3.738170 3.122102 2.325471 2.291227 14 C 2.138577 2.375440 2.389080 2.917580 3.618439 15 H 2.337842 2.960598 2.241103 2.932360 3.318523 16 H 2.588652 2.501177 2.623192 3.684220 4.417425 6 7 8 9 10 6 H 0.000000 7 C 3.290494 0.000000 8 H 3.932983 1.090348 0.000000 9 C 2.727409 1.410902 2.152831 0.000000 10 H 3.110568 2.153486 2.443883 1.089634 0.000000 11 C 2.375987 2.426375 3.390330 1.380553 2.145197 12 H 2.556488 3.407754 4.275645 2.146639 2.481260 13 H 2.999466 2.759483 3.834321 2.158972 3.094516 14 C 3.552268 1.377861 2.140894 2.429454 3.394263 15 H 3.784020 2.163737 3.096339 2.773702 3.846119 16 H 4.305541 2.141889 2.471704 3.406517 4.274465 11 12 13 14 15 11 C 0.000000 12 H 1.082527 0.000000 13 H 1.085833 1.810622 0.000000 14 C 2.829985 3.905711 2.666024 0.000000 15 H 2.685775 3.722123 2.114322 1.084096 0.000000 16 H 3.900192 4.968977 3.702942 1.082208 1.810552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403030 0.809916 -0.229957 2 1 0 -1.218854 1.394614 -1.121077 3 1 0 -1.861807 1.361464 0.581165 4 6 0 -1.498554 -0.567212 -0.278638 5 1 0 -2.092783 -1.109236 0.447173 6 1 0 -1.355666 -1.096273 -1.214044 7 6 0 1.320757 0.582308 -0.294004 8 1 0 1.951398 1.027221 -1.064201 9 6 0 1.188129 -0.822128 -0.269212 10 1 0 1.732716 -1.406265 -1.010501 11 6 0 0.232125 -1.426600 0.522366 12 1 0 0.024411 -2.484980 0.429887 13 1 0 -0.052993 -1.016748 1.486607 14 6 0 0.525439 1.387973 0.491410 15 1 0 0.176010 1.085085 1.471931 16 1 0 0.508367 2.459579 0.341265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3918673 3.8695686 2.4513502 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 144.0195307751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999614 -0.003567 0.001201 -0.027544 Ang= -3.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113037059156 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182993 0.000029329 0.001371333 2 1 -0.000673745 0.000108445 -0.000262354 3 1 0.000688512 -0.000392352 -0.000575609 4 6 0.000251416 0.000372307 -0.000963543 5 1 -0.000265093 -0.000160394 0.000370762 6 1 0.000524598 0.000116024 -0.000222410 7 6 -0.000901229 -0.000333913 0.000328720 8 1 -0.000030335 0.000203991 -0.000180892 9 6 -0.000017731 -0.000150523 -0.000110747 10 1 0.000159317 0.000030494 -0.000145597 11 6 -0.000537406 -0.000117456 0.000556631 12 1 -0.000024166 -0.000003160 -0.000026271 13 1 -0.000017806 -0.000087381 0.000063545 14 6 0.001153178 -0.000015111 -0.000604860 15 1 -0.000524818 0.000485221 -0.000178749 16 1 0.000032314 -0.000085521 0.000580040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371333 RMS 0.000445103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001819737 RMS 0.000502363 Search for a saddle point. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.62589 0.00313 0.01002 0.01208 0.01646 Eigenvalues --- 0.01769 0.02577 0.03108 0.03300 0.03455 Eigenvalues --- 0.03759 0.04080 0.04834 0.05983 0.06812 Eigenvalues --- 0.07481 0.08565 0.09184 0.09913 0.10767 Eigenvalues --- 0.11216 0.11333 0.11798 0.13824 0.14757 Eigenvalues --- 0.19580 0.24329 0.25799 0.25815 0.26453 Eigenvalues --- 0.26614 0.26787 0.27402 0.27625 0.27821 Eigenvalues --- 0.28506 0.30109 0.47212 0.53606 0.60465 Eigenvalues --- 0.80224 0.80593 Eigenvectors required to have negative eigenvalues: R4 R3 A19 A12 R11 1 -0.44431 0.30582 -0.26133 -0.26015 0.25163 D23 A21 R8 D20 A6 1 0.24190 0.23776 -0.21719 0.17864 -0.17472 RFO step: Lambda0=7.854486133D-06 Lambda=-4.11294320D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04326562 RMS(Int)= 0.00095410 Iteration 2 RMS(Cart)= 0.00128170 RMS(Int)= 0.00006074 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00006073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04395 0.00008 0.00000 0.00540 0.00540 2.04935 R2 2.04632 0.00007 0.00000 -0.00090 -0.00090 2.04543 R3 2.61027 0.00014 0.00000 0.00224 0.00224 2.61251 R4 4.04133 0.00062 0.00000 -0.05510 -0.05510 3.98623 R5 2.04728 0.00006 0.00000 -0.00066 -0.00066 2.04662 R6 2.04868 0.00006 0.00000 -0.00187 -0.00187 2.04681 R7 2.06046 0.00000 0.00000 -0.00142 -0.00142 2.05904 R8 2.66622 -0.00014 0.00000 -0.00064 -0.00064 2.66557 R9 2.60378 0.00068 0.00000 0.00642 0.00642 2.61020 R10 2.05911 0.00000 0.00000 0.00006 0.00006 2.05917 R11 2.60887 -0.00005 0.00000 -0.00081 -0.00081 2.60806 R12 2.04568 0.00001 0.00000 -0.00131 -0.00131 2.04437 R13 2.05193 0.00007 0.00000 -0.00049 -0.00049 2.05143 R14 2.04864 -0.00004 0.00000 0.00297 0.00297 2.05162 R15 2.04508 0.00002 0.00000 -0.00063 -0.00063 2.04445 A1 1.99756 -0.00003 0.00000 -0.00903 -0.00924 1.98833 A2 2.11963 -0.00047 0.00000 -0.01943 -0.01948 2.10014 A3 1.54903 -0.00065 0.00000 0.01610 0.01613 1.56516 A4 2.10007 0.00028 0.00000 0.01828 0.01819 2.11826 A5 1.56250 -0.00055 0.00000 0.01154 0.01146 1.57396 A6 1.92169 0.00165 0.00000 -0.00199 -0.00201 1.91967 A7 2.10962 -0.00008 0.00000 -0.00160 -0.00162 2.10800 A8 2.10346 -0.00014 0.00000 0.00107 0.00105 2.10451 A9 1.98908 0.00016 0.00000 0.00526 0.00524 1.99432 A10 2.06344 -0.00019 0.00000 -0.00140 -0.00146 2.06198 A11 2.09198 -0.00003 0.00000 0.00839 0.00831 2.10029 A12 2.11503 0.00024 0.00000 -0.01025 -0.01033 2.10471 A13 2.06541 -0.00010 0.00000 0.00030 0.00030 2.06571 A14 2.10716 0.00011 0.00000 -0.00084 -0.00084 2.10632 A15 2.09606 0.00005 0.00000 0.00090 0.00090 2.09696 A16 2.10827 0.00000 0.00000 0.00226 0.00223 2.11050 A17 2.12437 -0.00010 0.00000 0.00004 0.00001 2.12438 A18 1.97633 0.00008 0.00000 0.00339 0.00335 1.97969 A19 1.74181 0.00182 0.00000 0.00898 0.00906 1.75086 A20 1.50967 -0.00004 0.00000 0.01541 0.01557 1.52524 A21 1.77892 -0.00125 0.00000 0.00047 0.00044 1.77937 A22 2.13915 -0.00042 0.00000 -0.01959 -0.01977 2.11938 A23 2.10483 0.00002 0.00000 0.00499 0.00488 2.10971 A24 1.97910 0.00015 0.00000 0.00482 0.00470 1.98380 D1 -2.65752 -0.00001 0.00000 -0.05867 -0.05870 -2.71621 D2 0.03713 -0.00011 0.00000 -0.04499 -0.04502 -0.00788 D3 0.08080 -0.00066 0.00000 -0.09040 -0.09043 -0.00963 D4 2.77545 -0.00075 0.00000 -0.07673 -0.07675 2.69870 D5 1.85692 -0.00010 0.00000 -0.06813 -0.06809 1.78883 D6 -1.73162 -0.00019 0.00000 -0.05446 -0.05441 -1.78603 D7 -1.31620 0.00009 0.00000 0.07693 0.07701 -1.23919 D8 2.82971 0.00046 0.00000 0.09393 0.09394 2.92365 D9 0.85432 0.00035 0.00000 0.08585 0.08589 0.94021 D10 2.96910 0.00009 0.00000 0.08659 0.08658 3.05568 D11 0.83183 0.00046 0.00000 0.10359 0.10351 0.93533 D12 -1.14356 0.00035 0.00000 0.09551 0.09546 -1.04810 D13 0.83422 -0.00035 0.00000 0.06221 0.06225 0.89647 D14 -1.30306 0.00002 0.00000 0.07921 0.07918 -1.22388 D15 3.00473 -0.00009 0.00000 0.07113 0.07114 3.07587 D16 0.01599 -0.00049 0.00000 -0.00467 -0.00471 0.01128 D17 -2.94329 -0.00089 0.00000 -0.00699 -0.00703 -2.95032 D18 2.98656 -0.00032 0.00000 -0.02556 -0.02551 2.96105 D19 0.02728 -0.00072 0.00000 -0.02787 -0.02783 -0.00056 D20 1.94058 -0.00098 0.00000 -0.03522 -0.03515 1.90543 D21 -2.73507 0.00006 0.00000 -0.01473 -0.01485 -2.74993 D22 0.01676 -0.00072 0.00000 -0.04404 -0.04405 -0.02729 D23 -1.02723 -0.00114 0.00000 -0.01301 -0.01290 -1.04013 D24 0.58030 -0.00010 0.00000 0.00747 0.00740 0.58770 D25 -2.95105 -0.00087 0.00000 -0.02183 -0.02180 -2.97285 D26 2.97477 0.00021 0.00000 -0.00562 -0.00562 2.96915 D27 -0.59852 0.00016 0.00000 0.01095 0.01095 -0.58756 D28 0.01867 -0.00018 0.00000 -0.00791 -0.00791 0.01076 D29 2.72857 -0.00023 0.00000 0.00866 0.00866 2.73723 Item Value Threshold Converged? Maximum Force 0.001820 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.132773 0.001800 NO RMS Displacement 0.043281 0.001200 NO Predicted change in Energy=-2.226805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911697 -0.003993 -0.000629 2 1 0 -0.847387 -0.601890 -0.903101 3 1 0 -0.209148 -0.294982 0.769647 4 6 0 -1.444275 1.271035 -0.044407 5 1 0 -1.175796 2.009690 0.700742 6 1 0 -1.795951 1.689495 -0.979489 7 6 0 -3.418376 -1.060905 -0.026623 8 1 0 -3.752184 -1.773066 -0.780696 9 6 0 -3.961771 0.240504 -0.053799 10 1 0 -4.699857 0.477277 -0.819656 11 6 0 -3.421491 1.245634 0.722448 12 1 0 -3.727100 2.275008 0.590686 13 1 0 -2.992492 1.044407 1.699143 14 6 0 -2.334148 -1.353283 0.777644 15 1 0 -2.195097 -0.868137 1.738880 16 1 0 -1.816875 -2.299424 0.689911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084469 0.000000 3 H 1.082393 1.816488 0.000000 4 C 1.382481 2.145106 2.154213 0.000000 5 H 2.148625 3.082291 2.500134 1.083023 0.000000 6 H 2.146619 2.481140 3.084732 1.083126 1.819421 7 C 2.720510 2.754794 3.394087 3.055378 3.871276 8 H 3.436057 3.134403 4.140218 3.890388 4.810579 9 C 3.060319 3.336215 3.879045 2.720270 3.385410 10 H 3.905455 4.001636 4.825841 3.439459 4.132663 11 C 2.895423 3.561147 3.562987 2.120871 2.372214 12 H 3.670149 4.335977 4.360374 2.573441 2.567422 13 H 2.884107 3.752792 3.225668 2.342713 2.286692 14 C 2.109421 2.366423 2.373961 2.890448 3.557707 15 H 2.328036 2.977797 2.282962 2.884425 3.224685 16 H 2.562264 2.521749 2.570785 3.664183 4.356554 6 7 8 9 10 6 H 0.000000 7 C 3.332404 0.000000 8 H 3.981921 1.089599 0.000000 9 C 2.765366 1.410561 2.150993 0.000000 10 H 3.150823 2.153393 2.442057 1.089665 0.000000 11 C 2.394991 2.425127 3.388414 1.380126 2.145385 12 H 2.556876 3.406567 4.274134 2.147006 2.483376 13 H 3.003817 2.755356 3.829476 2.158371 3.095332 14 C 3.554669 1.381260 2.148364 2.424997 3.391002 15 H 3.753709 2.156518 3.097043 2.750258 3.824927 16 H 4.324212 2.147592 2.486997 3.406599 4.277902 11 12 13 14 15 11 C 0.000000 12 H 1.081836 0.000000 13 H 1.085572 1.811823 0.000000 14 C 2.817753 3.890985 2.651697 0.000000 15 H 2.646734 3.680318 2.072497 1.085668 0.000000 16 H 3.891438 4.958249 3.685354 1.081874 1.814379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477733 0.650904 -0.245665 2 1 0 -1.328120 1.212971 -1.160963 3 1 0 -2.026054 1.190235 0.515939 4 6 0 -1.436771 -0.730891 -0.260366 5 1 0 -1.948239 -1.308634 0.499603 6 1 0 -1.262474 -1.267183 -1.185123 7 6 0 1.241006 0.740221 -0.286327 8 1 0 1.803959 1.269667 -1.054440 9 6 0 1.282710 -0.669722 -0.283828 10 1 0 1.883632 -1.171059 -1.042065 11 6 0 0.422245 -1.398334 0.512082 12 1 0 0.338736 -2.471454 0.403420 13 1 0 0.098222 -1.036298 1.482857 14 6 0 0.336930 1.418124 0.508012 15 1 0 0.038032 1.035321 1.478989 16 1 0 0.191980 2.484620 0.398339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4035129 3.8579506 2.4541847 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 144.0220555720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998216 -0.002971 -0.000516 -0.059635 Ang= -6.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112905293426 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000759095 -0.000684455 -0.001537071 2 1 0.000311800 0.000201130 0.000066747 3 1 -0.000459361 0.000411812 0.000470580 4 6 0.000255236 -0.000355168 0.001307325 5 1 -0.000191878 0.000039701 -0.000140462 6 1 -0.000688410 -0.000109974 0.000365873 7 6 0.001240419 0.000311141 -0.000361066 8 1 -0.000066192 -0.000477991 0.000523627 9 6 0.000226090 0.000321440 0.000088663 10 1 -0.000019620 0.000040238 0.000009698 11 6 0.000396899 0.000147313 -0.000533186 12 1 0.000082912 0.000001277 0.000041787 13 1 0.000261014 0.000119812 -0.000224056 14 6 -0.000816636 0.000324753 -0.000511625 15 1 0.000163207 -0.000380239 0.000256286 16 1 0.000063615 0.000089209 0.000176880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537071 RMS 0.000480586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003072480 RMS 0.000851945 Search for a saddle point. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.62122 0.00294 0.01045 0.01167 0.01749 Eigenvalues --- 0.01843 0.02587 0.03004 0.03288 0.03434 Eigenvalues --- 0.03674 0.04242 0.04592 0.05971 0.06833 Eigenvalues --- 0.07482 0.08570 0.09191 0.09926 0.10782 Eigenvalues --- 0.11216 0.11343 0.11813 0.13719 0.14732 Eigenvalues --- 0.19628 0.24341 0.25798 0.25816 0.26454 Eigenvalues --- 0.26614 0.26789 0.27404 0.27628 0.27821 Eigenvalues --- 0.28516 0.30123 0.47269 0.53606 0.60481 Eigenvalues --- 0.80136 0.80602 Eigenvectors required to have negative eigenvalues: R4 R3 A12 A19 R11 1 -0.44755 0.30626 -0.26127 -0.25915 0.25134 D23 A21 R8 D20 A6 1 0.24179 0.23462 -0.21775 0.17655 -0.17370 RFO step: Lambda0=2.586747165D-05 Lambda=-1.17802180D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00775671 RMS(Int)= 0.00004164 Iteration 2 RMS(Cart)= 0.00005002 RMS(Int)= 0.00001481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04935 -0.00015 0.00000 -0.00205 -0.00205 2.04730 R2 2.04543 -0.00007 0.00000 0.00083 0.00083 2.04625 R3 2.61251 -0.00020 0.00000 -0.00158 -0.00158 2.61093 R4 3.98623 -0.00155 0.00000 0.00763 0.00763 3.99386 R5 2.04662 -0.00012 0.00000 -0.00053 -0.00053 2.04608 R6 2.04681 -0.00013 0.00000 0.00025 0.00025 2.04706 R7 2.05904 -0.00003 0.00000 0.00012 0.00012 2.05916 R8 2.66557 0.00023 0.00000 0.00112 0.00112 2.66669 R9 2.61020 -0.00130 0.00000 -0.00292 -0.00292 2.60729 R10 2.05917 0.00002 0.00000 0.00003 0.00003 2.05920 R11 2.60806 0.00008 0.00000 -0.00102 -0.00102 2.60704 R12 2.04437 -0.00003 0.00000 0.00008 0.00008 2.04445 R13 2.05143 -0.00012 0.00000 -0.00013 -0.00013 2.05130 R14 2.05162 0.00008 0.00000 -0.00007 -0.00007 2.05155 R15 2.04445 -0.00006 0.00000 0.00012 0.00012 2.04457 A1 1.98833 0.00010 0.00000 0.00489 0.00491 1.99324 A2 2.10014 0.00063 0.00000 0.00540 0.00540 2.10554 A3 1.56516 0.00128 0.00000 0.00711 0.00710 1.57226 A4 2.11826 -0.00036 0.00000 -0.00831 -0.00834 2.10991 A5 1.57396 0.00117 0.00000 -0.00888 -0.00893 1.56503 A6 1.91967 -0.00307 0.00000 -0.00186 -0.00189 1.91778 A7 2.10800 0.00018 0.00000 0.00246 0.00245 2.11045 A8 2.10451 0.00029 0.00000 0.00166 0.00165 2.10616 A9 1.99432 -0.00026 0.00000 -0.00098 -0.00099 1.99333 A10 2.06198 0.00057 0.00000 0.00407 0.00404 2.06602 A11 2.10029 0.00015 0.00000 -0.00405 -0.00408 2.09621 A12 2.10471 -0.00078 0.00000 0.00244 0.00240 2.10711 A13 2.06571 0.00021 0.00000 -0.00023 -0.00023 2.06548 A14 2.10632 -0.00026 0.00000 0.00045 0.00045 2.10677 A15 2.09696 -0.00005 0.00000 -0.00009 -0.00009 2.09688 A16 2.11050 0.00006 0.00000 0.00091 0.00091 2.11141 A17 2.12438 0.00019 0.00000 0.00120 0.00120 2.12558 A18 1.97969 -0.00012 0.00000 -0.00098 -0.00098 1.97870 A19 1.75086 -0.00297 0.00000 -0.00618 -0.00617 1.74469 A20 1.52524 0.00002 0.00000 0.00038 0.00039 1.52563 A21 1.77937 0.00233 0.00000 0.00244 0.00244 1.78181 A22 2.11938 0.00041 0.00000 0.00554 0.00554 2.12492 A23 2.10971 0.00025 0.00000 0.00141 0.00141 2.11112 A24 1.98380 -0.00033 0.00000 -0.00547 -0.00547 1.97833 D1 -2.71621 -0.00045 0.00000 0.00126 0.00126 -2.71495 D2 -0.00788 0.00007 0.00000 0.00950 0.00951 0.00162 D3 -0.00963 0.00057 0.00000 0.00783 0.00781 -0.00181 D4 2.69870 0.00109 0.00000 0.01608 0.01606 2.71476 D5 1.78883 -0.00030 0.00000 -0.00912 -0.00911 1.77972 D6 -1.78603 0.00022 0.00000 -0.00087 -0.00086 -1.78689 D7 -1.23919 0.00009 0.00000 0.00349 0.00348 -1.23571 D8 2.92365 -0.00016 0.00000 -0.00187 -0.00188 2.92178 D9 0.94021 0.00007 0.00000 0.00354 0.00354 0.94375 D10 3.05568 -0.00001 0.00000 -0.00146 -0.00144 3.05424 D11 0.93533 -0.00026 0.00000 -0.00681 -0.00680 0.92853 D12 -1.04810 -0.00003 0.00000 -0.00140 -0.00139 -1.04949 D13 0.89647 0.00063 0.00000 0.01198 0.01197 0.90844 D14 -1.22388 0.00038 0.00000 0.00662 0.00661 -1.21726 D15 3.07587 0.00061 0.00000 0.01203 0.01203 3.08789 D16 0.01128 0.00061 0.00000 -0.01273 -0.01275 -0.00147 D17 -2.95032 0.00124 0.00000 -0.01358 -0.01360 -2.96393 D18 2.96105 0.00027 0.00000 0.00121 0.00123 2.96228 D19 -0.00056 0.00090 0.00000 0.00036 0.00038 -0.00018 D20 1.90543 0.00179 0.00000 0.01412 0.01412 1.91954 D21 -2.74993 0.00005 0.00000 0.01192 0.01190 -2.73802 D22 -0.02729 0.00090 0.00000 0.01488 0.01487 -0.01242 D23 -1.04013 0.00209 0.00000 -0.00104 -0.00102 -1.04115 D24 0.58770 0.00035 0.00000 -0.00323 -0.00323 0.58448 D25 -2.97285 0.00120 0.00000 -0.00028 -0.00026 -2.97311 D26 2.96915 -0.00036 0.00000 0.00140 0.00140 2.97055 D27 -0.58756 -0.00002 0.00000 0.00444 0.00444 -0.58312 D28 0.01076 0.00026 0.00000 0.00055 0.00055 0.01131 D29 2.73723 0.00060 0.00000 0.00359 0.00359 2.74082 Item Value Threshold Converged? Maximum Force 0.003072 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.022974 0.001800 NO RMS Displacement 0.007767 0.001200 NO Predicted change in Energy=-4.610871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913246 -0.003871 -0.007989 2 1 0 -0.848079 -0.596877 -0.912320 3 1 0 -0.215280 -0.296877 0.766295 4 6 0 -1.443959 1.271404 -0.038954 5 1 0 -1.174710 2.004424 0.711055 6 1 0 -1.804447 1.697562 -0.967332 7 6 0 -3.415608 -1.060855 -0.026441 8 1 0 -3.754992 -1.781288 -0.770187 9 6 0 -3.958533 0.241304 -0.057511 10 1 0 -4.695321 0.476420 -0.825150 11 6 0 -3.420201 1.247741 0.717430 12 1 0 -3.725683 2.277002 0.584153 13 1 0 -2.989689 1.049346 1.693963 14 6 0 -2.334934 -1.355057 0.779294 15 1 0 -2.190168 -0.870872 1.740131 16 1 0 -1.818792 -2.302135 0.694265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083383 0.000000 3 H 1.082831 1.818841 0.000000 4 C 1.381645 2.146698 2.148856 0.000000 5 H 2.149101 3.083634 2.493901 1.082741 0.000000 6 H 2.146964 2.486386 3.083618 1.083257 1.818712 7 C 2.716499 2.755406 3.384403 3.054011 3.868004 8 H 3.437394 3.142161 4.134466 3.898013 4.814930 9 C 3.055541 3.332892 3.870431 2.717450 3.383631 10 H 3.899041 3.995101 4.816788 3.438234 4.133935 11 C 2.894406 3.560128 3.558054 2.116178 2.369565 12 H 3.669170 4.333499 4.356714 2.570166 2.568631 13 H 2.884011 3.753566 3.220284 2.332722 2.274297 14 C 2.113460 2.376370 2.369145 2.891654 3.554840 15 H 2.331982 2.985259 2.275524 2.882936 3.218304 16 H 2.568109 2.536001 2.568559 3.667190 4.354488 6 7 8 9 10 6 H 0.000000 7 C 3.330162 0.000000 8 H 3.993231 1.089662 0.000000 9 C 2.754732 1.411152 2.154115 0.000000 10 H 3.141426 2.153791 2.446321 1.089682 0.000000 11 C 2.377272 2.425485 3.391181 1.379584 2.144859 12 H 2.536533 3.407383 4.278412 2.147096 2.483632 13 H 2.984539 2.755747 3.830171 2.158530 3.095700 14 C 3.556768 1.379717 2.144558 2.425837 3.391161 15 H 3.751798 2.158372 3.095032 2.756005 3.830359 16 H 4.331129 2.147095 2.482896 3.407747 4.278248 11 12 13 14 15 11 C 0.000000 12 H 1.081878 0.000000 13 H 1.085503 1.811216 0.000000 14 C 2.820671 3.894112 2.654520 0.000000 15 H 2.654698 3.688252 2.080530 1.085633 0.000000 16 H 3.894440 4.961537 3.688200 1.081938 1.811151 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462332 0.679124 -0.253692 2 1 0 -1.303542 1.233047 -1.171120 3 1 0 -1.995313 1.230174 0.511029 4 6 0 -1.450669 -0.702471 -0.254366 5 1 0 -1.972660 -1.263624 0.510461 6 1 0 -1.281143 -1.253239 -1.171624 7 6 0 1.253736 0.716064 -0.284937 8 1 0 1.835997 1.239304 -1.042931 9 6 0 1.266596 -0.695029 -0.285071 10 1 0 1.857358 -1.206923 -1.044262 11 6 0 0.392525 -1.407624 0.509573 12 1 0 0.287641 -2.478842 0.400258 13 1 0 0.072625 -1.040410 1.479694 14 6 0 0.366772 1.412930 0.509602 15 1 0 0.054681 1.040043 1.480248 16 1 0 0.244593 2.482507 0.401594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992491 3.8662756 2.4555002 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 144.0481862019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000321 0.000227 0.010034 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860538825 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067485 0.000055378 -0.000079329 2 1 0.000010325 -0.000005782 0.000004818 3 1 -0.000016630 -0.000024204 0.000007683 4 6 0.000022172 0.000050528 -0.000004044 5 1 0.000030557 0.000007949 -0.000000266 6 1 0.000026104 0.000003838 -0.000031740 7 6 -0.000082686 -0.000122678 0.000017909 8 1 -0.000016437 0.000060264 -0.000062760 9 6 0.000024331 -0.000015413 -0.000043734 10 1 -0.000007477 -0.000012765 0.000003258 11 6 -0.000009178 0.000025779 0.000028355 12 1 -0.000023633 0.000005115 0.000009094 13 1 -0.000021312 -0.000008998 0.000023323 14 6 -0.000044475 -0.000036043 0.000166670 15 1 0.000017200 0.000005577 -0.000009865 16 1 0.000023653 0.000011458 -0.000029371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166670 RMS 0.000043328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000255481 RMS 0.000065834 Search for a saddle point. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.61207 0.00294 0.01116 0.01276 0.01631 Eigenvalues --- 0.01920 0.02658 0.02882 0.03287 0.03414 Eigenvalues --- 0.03686 0.04292 0.04509 0.05969 0.06827 Eigenvalues --- 0.07521 0.08571 0.09195 0.09934 0.10796 Eigenvalues --- 0.11218 0.11356 0.11849 0.13761 0.14781 Eigenvalues --- 0.19597 0.24343 0.25797 0.25815 0.26455 Eigenvalues --- 0.26614 0.26790 0.27404 0.27629 0.27822 Eigenvalues --- 0.28522 0.30133 0.47323 0.53599 0.60496 Eigenvalues --- 0.80427 0.80658 Eigenvectors required to have negative eigenvalues: R4 R3 A12 A19 R11 1 0.44306 -0.30727 0.26263 0.25578 -0.25196 D23 A21 R8 A6 D20 1 -0.24281 -0.23318 0.21827 0.17459 -0.17286 RFO step: Lambda0=1.669423365D-07 Lambda=-9.49658699D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069606 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04730 0.00000 0.00000 -0.00012 -0.00012 2.04718 R2 2.04625 0.00000 0.00000 -0.00003 -0.00003 2.04623 R3 2.61093 0.00003 0.00000 0.00026 0.00026 2.61119 R4 3.99386 0.00019 0.00000 0.00235 0.00235 3.99621 R5 2.04608 0.00001 0.00000 0.00010 0.00010 2.04619 R6 2.04706 0.00002 0.00000 0.00014 0.00014 2.04720 R7 2.05916 0.00001 0.00000 0.00001 0.00001 2.05917 R8 2.66669 0.00001 0.00000 -0.00006 -0.00006 2.66663 R9 2.60729 0.00011 0.00000 0.00017 0.00017 2.60745 R10 2.05920 0.00000 0.00000 -0.00001 -0.00001 2.05919 R11 2.60704 0.00003 0.00000 0.00036 0.00036 2.60740 R12 2.04445 0.00001 0.00000 0.00009 0.00009 2.04454 R13 2.05130 0.00001 0.00000 0.00010 0.00010 2.05140 R14 2.05155 0.00000 0.00000 -0.00016 -0.00016 2.05139 R15 2.04457 0.00000 0.00000 -0.00002 -0.00002 2.04455 A1 1.99324 0.00000 0.00000 -0.00002 -0.00002 1.99322 A2 2.10554 -0.00002 0.00000 0.00026 0.00026 2.10580 A3 1.57226 -0.00009 0.00000 0.00007 0.00007 1.57233 A4 2.10991 -0.00001 0.00000 0.00012 0.00012 2.11003 A5 1.56503 -0.00013 0.00000 -0.00108 -0.00108 1.56395 A6 1.91778 0.00026 0.00000 0.00009 0.00009 1.91787 A7 2.11045 -0.00001 0.00000 -0.00031 -0.00031 2.11014 A8 2.10616 -0.00002 0.00000 -0.00042 -0.00042 2.10574 A9 1.99333 0.00002 0.00000 -0.00002 -0.00002 1.99331 A10 2.06602 -0.00009 0.00000 -0.00070 -0.00070 2.06532 A11 2.09621 0.00003 0.00000 0.00084 0.00083 2.09704 A12 2.10711 0.00006 0.00000 -0.00036 -0.00036 2.10675 A13 2.06548 -0.00005 0.00000 -0.00011 -0.00011 2.06537 A14 2.10677 0.00007 0.00000 0.00020 0.00020 2.10697 A15 2.09688 -0.00001 0.00000 -0.00002 -0.00002 2.09686 A16 2.11141 -0.00001 0.00000 -0.00029 -0.00029 2.11112 A17 2.12558 -0.00002 0.00000 -0.00040 -0.00040 2.12518 A18 1.97870 0.00001 0.00000 -0.00006 -0.00006 1.97865 A19 1.74469 0.00018 0.00000 -0.00052 -0.00052 1.74417 A20 1.52563 0.00001 0.00000 -0.00015 -0.00015 1.52548 A21 1.78181 -0.00017 0.00000 -0.00057 -0.00057 1.78124 A22 2.12492 0.00001 0.00000 0.00022 0.00022 2.12514 A23 2.11112 -0.00003 0.00000 -0.00011 -0.00011 2.11101 A24 1.97833 0.00001 0.00000 0.00041 0.00041 1.97873 D1 -2.71495 0.00006 0.00000 0.00053 0.00053 -2.71442 D2 0.00162 0.00002 0.00000 -0.00157 -0.00157 0.00005 D3 -0.00181 -0.00001 0.00000 0.00150 0.00150 -0.00031 D4 2.71476 -0.00005 0.00000 -0.00060 -0.00060 2.71416 D5 1.77972 0.00000 0.00000 0.00025 0.00025 1.77997 D6 -1.78689 -0.00003 0.00000 -0.00185 -0.00185 -1.78874 D7 -1.23571 0.00001 0.00000 0.00029 0.00029 -1.23542 D8 2.92178 -0.00001 0.00000 0.00012 0.00012 2.92190 D9 0.94375 -0.00001 0.00000 -0.00024 -0.00024 0.94351 D10 3.05424 0.00001 0.00000 0.00031 0.00031 3.05455 D11 0.92853 -0.00001 0.00000 0.00015 0.00015 0.92868 D12 -1.04949 -0.00001 0.00000 -0.00021 -0.00021 -1.04970 D13 0.90844 0.00001 0.00000 0.00062 0.00062 0.90906 D14 -1.21726 -0.00001 0.00000 0.00046 0.00046 -1.21681 D15 3.08789 -0.00001 0.00000 0.00010 0.00010 3.08799 D16 -0.00147 -0.00003 0.00000 0.00142 0.00142 -0.00005 D17 -2.96393 -0.00009 0.00000 0.00092 0.00092 -2.96301 D18 2.96228 -0.00001 0.00000 0.00010 0.00010 2.96238 D19 -0.00018 -0.00007 0.00000 -0.00039 -0.00039 -0.00057 D20 1.91954 -0.00014 0.00000 -0.00071 -0.00071 1.91883 D21 -2.73802 -0.00002 0.00000 -0.00117 -0.00117 -2.73919 D22 -0.01242 -0.00004 0.00000 0.00041 0.00041 -0.01201 D23 -1.04115 -0.00014 0.00000 0.00079 0.00079 -1.04036 D24 0.58448 -0.00002 0.00000 0.00033 0.00033 0.58480 D25 -2.97311 -0.00004 0.00000 0.00191 0.00191 -2.97120 D26 2.97055 0.00005 0.00000 0.00120 0.00120 2.97175 D27 -0.58312 0.00000 0.00000 -0.00099 -0.00099 -0.58411 D28 0.01131 -0.00001 0.00000 0.00070 0.00070 0.01201 D29 2.74082 -0.00005 0.00000 -0.00149 -0.00149 2.73933 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.001902 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-3.913541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913514 -0.003354 -0.008383 2 1 0 -0.848510 -0.596320 -0.912677 3 1 0 -0.215951 -0.296888 0.766043 4 6 0 -1.444367 1.272021 -0.038871 5 1 0 -1.174311 2.004840 0.711123 6 1 0 -1.803781 1.698568 -0.967575 7 6 0 -3.416003 -1.061553 -0.025941 8 1 0 -3.755511 -1.781232 -0.770366 9 6 0 -3.958013 0.240939 -0.057600 10 1 0 -4.694786 0.476046 -0.825248 11 6 0 -3.419299 1.247597 0.717130 12 1 0 -3.725210 2.276769 0.583785 13 1 0 -2.990071 1.049144 1.694275 14 6 0 -2.335363 -1.355655 0.780027 15 1 0 -2.190336 -0.871217 1.740601 16 1 0 -1.818617 -2.302337 0.694378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083319 0.000000 3 H 1.082817 1.818761 0.000000 4 C 1.381780 2.146923 2.149039 0.000000 5 H 2.149081 3.083651 2.493877 1.082795 0.000000 6 H 2.146896 2.486376 3.083582 1.083334 1.818808 7 C 2.717083 2.755859 3.384122 3.055009 3.869265 8 H 3.437792 3.142439 4.134285 3.898567 4.815781 9 C 3.054681 3.331842 3.869196 2.716965 3.383974 10 H 3.898090 3.993927 4.815558 3.437614 4.134173 11 C 2.893131 3.558828 3.556581 2.114827 2.369267 12 H 3.668141 4.332371 4.355666 2.568942 2.568511 13 H 2.884248 3.753669 3.220118 2.332953 2.275286 14 C 2.114701 2.377513 2.369197 2.892948 3.556082 15 H 2.332896 2.985958 2.275482 2.883827 3.219291 16 H 2.568736 2.536577 2.568171 3.667935 4.355133 6 7 8 9 10 6 H 0.000000 7 C 3.332297 0.000000 8 H 3.994641 1.089666 0.000000 9 C 2.755623 1.411121 2.153653 0.000000 10 H 3.142090 2.153692 2.445518 1.089676 0.000000 11 C 2.377290 2.425765 3.391089 1.379775 2.145014 12 H 2.536321 3.407604 4.278086 2.147132 2.483556 13 H 2.985713 2.756012 3.830325 2.158512 3.095560 14 C 3.558788 1.379805 2.145146 2.425639 3.391005 15 H 3.753324 2.158508 3.095618 2.755921 3.830270 16 H 4.332383 2.147101 2.483663 3.407454 4.277969 11 12 13 14 15 11 C 0.000000 12 H 1.081923 0.000000 13 H 1.085557 1.811265 0.000000 14 C 2.820601 3.894187 2.654722 0.000000 15 H 2.654659 3.688344 2.080747 1.085548 0.000000 16 H 3.894192 4.961405 3.688431 1.081928 1.811314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456444 0.690981 -0.254140 2 1 0 -1.292882 1.243111 -1.171734 3 1 0 -1.983959 1.247198 0.510611 4 6 0 -1.456613 -0.690799 -0.253877 5 1 0 -1.983980 -1.246679 0.511190 6 1 0 -1.293126 -1.243265 -1.171300 7 6 0 1.260425 0.705562 -0.284929 8 1 0 1.846887 1.222749 -1.043844 9 6 0 1.260132 -0.705560 -0.285183 10 1 0 1.846329 -1.222769 -1.044301 11 6 0 0.379624 -1.410383 0.509618 12 1 0 0.265913 -2.480778 0.400605 13 1 0 0.064261 -1.040529 1.480280 14 6 0 0.379622 1.410218 0.509745 15 1 0 0.064131 1.040219 1.480302 16 1 0 0.265950 2.480627 0.400787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990625 3.8659661 2.4554930 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 144.0451506954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000130 -0.000035 0.004296 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860208575 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005023 0.000019738 0.000024483 2 1 -0.000009970 -0.000000885 -0.000000845 3 1 -0.000004926 -0.000001831 -0.000005116 4 6 -0.000010887 -0.000025468 -0.000003317 5 1 0.000004294 -0.000000144 -0.000004670 6 1 0.000002692 -0.000000051 0.000003383 7 6 0.000035204 0.000047097 -0.000001137 8 1 0.000015884 -0.000008524 0.000006393 9 6 -0.000024040 -0.000011461 0.000026351 10 1 0.000005837 0.000005590 -0.000002506 11 6 0.000004149 -0.000019751 -0.000014291 12 1 0.000003857 -0.000002355 -0.000000178 13 1 0.000004452 0.000001321 -0.000004318 14 6 -0.000030185 -0.000007299 -0.000032145 15 1 0.000009528 0.000003178 -0.000002089 16 1 -0.000000865 0.000000845 0.000010001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047097 RMS 0.000014565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000038997 RMS 0.000011452 Search for a saddle point. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.60761 0.00297 0.00884 0.01162 0.01742 Eigenvalues --- 0.01919 0.02731 0.03024 0.03286 0.03453 Eigenvalues --- 0.03755 0.04305 0.04502 0.05966 0.06833 Eigenvalues --- 0.07558 0.08551 0.09196 0.10016 0.10821 Eigenvalues --- 0.11220 0.11376 0.11859 0.13781 0.14835 Eigenvalues --- 0.19660 0.24348 0.25797 0.25815 0.26456 Eigenvalues --- 0.26615 0.26792 0.27405 0.27631 0.27823 Eigenvalues --- 0.28534 0.30148 0.47337 0.53607 0.60500 Eigenvalues --- 0.80668 0.80722 Eigenvectors required to have negative eigenvalues: R4 R3 A12 A19 R11 1 0.43919 -0.30713 0.26279 0.25455 -0.25184 D23 A21 R8 A6 D27 1 -0.24389 -0.23082 0.21887 0.17456 0.17428 RFO step: Lambda0=1.473497990D-09 Lambda=-6.58030930D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024452 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R2 2.04623 -0.00001 0.00000 -0.00004 -0.00004 2.04618 R3 2.61119 -0.00002 0.00000 -0.00006 -0.00006 2.61113 R4 3.99621 -0.00003 0.00000 0.00027 0.00027 3.99647 R5 2.04619 0.00000 0.00000 0.00001 0.00001 2.04620 R6 2.04720 0.00000 0.00000 0.00000 0.00000 2.04721 R7 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R8 2.66663 -0.00002 0.00000 -0.00004 -0.00004 2.66660 R9 2.60745 -0.00004 0.00000 -0.00010 -0.00010 2.60736 R10 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05917 R11 2.60740 -0.00002 0.00000 -0.00001 -0.00001 2.60738 R12 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R13 2.05140 0.00000 0.00000 0.00001 0.00001 2.05142 R14 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R15 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 A1 1.99322 0.00000 0.00000 0.00004 0.00004 1.99326 A2 2.10580 0.00000 0.00000 -0.00005 -0.00005 2.10575 A3 1.57233 0.00000 0.00000 -0.00031 -0.00031 1.57202 A4 2.11003 0.00000 0.00000 0.00014 0.00014 2.11017 A5 1.56395 0.00000 0.00000 0.00000 0.00000 1.56395 A6 1.91787 -0.00001 0.00000 -0.00002 -0.00002 1.91786 A7 2.11014 0.00000 0.00000 -0.00003 -0.00003 2.11011 A8 2.10574 0.00000 0.00000 -0.00002 -0.00002 2.10572 A9 1.99331 0.00000 0.00000 -0.00010 -0.00010 1.99321 A10 2.06532 0.00002 0.00000 0.00014 0.00014 2.06546 A11 2.09704 -0.00001 0.00000 -0.00025 -0.00025 2.09680 A12 2.10675 -0.00001 0.00000 0.00014 0.00014 2.10689 A13 2.06537 0.00002 0.00000 0.00011 0.00011 2.06549 A14 2.10697 -0.00003 0.00000 -0.00019 -0.00019 2.10679 A15 2.09686 0.00001 0.00000 0.00001 0.00001 2.09687 A16 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A17 2.12518 0.00000 0.00000 0.00001 0.00001 2.12519 A18 1.97865 0.00000 0.00000 -0.00005 -0.00005 1.97859 A19 1.74417 -0.00003 0.00000 -0.00018 -0.00018 1.74399 A20 1.52548 0.00000 0.00000 -0.00024 -0.00024 1.52525 A21 1.78124 0.00002 0.00000 0.00016 0.00016 1.78140 A22 2.12514 0.00000 0.00000 0.00009 0.00009 2.12522 A23 2.11101 0.00001 0.00000 0.00011 0.00011 2.11112 A24 1.97873 -0.00001 0.00000 -0.00009 -0.00009 1.97864 D1 -2.71442 0.00000 0.00000 0.00014 0.00014 -2.71428 D2 0.00005 -0.00001 0.00000 -0.00030 -0.00030 -0.00024 D3 -0.00031 0.00001 0.00000 0.00051 0.00051 0.00020 D4 2.71416 0.00000 0.00000 0.00008 0.00008 2.71424 D5 1.77997 0.00001 0.00000 0.00058 0.00058 1.78055 D6 -1.78874 0.00000 0.00000 0.00014 0.00014 -1.78860 D7 -1.23542 0.00000 0.00000 -0.00008 -0.00008 -1.23550 D8 2.92190 0.00000 0.00000 -0.00012 -0.00012 2.92178 D9 0.94351 0.00000 0.00000 0.00002 0.00002 0.94354 D10 3.05455 0.00000 0.00000 -0.00013 -0.00013 3.05442 D11 0.92868 0.00000 0.00000 -0.00016 -0.00016 0.92852 D12 -1.04970 0.00000 0.00000 -0.00002 -0.00002 -1.04973 D13 0.90906 0.00000 0.00000 -0.00027 -0.00027 0.90879 D14 -1.21681 -0.00001 0.00000 -0.00031 -0.00031 -1.21711 D15 3.08799 0.00000 0.00000 -0.00017 -0.00017 3.08782 D16 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D17 -2.96301 0.00002 0.00000 0.00037 0.00037 -2.96264 D18 2.96238 0.00000 0.00000 0.00015 0.00015 2.96254 D19 -0.00057 0.00002 0.00000 0.00055 0.00055 -0.00002 D20 1.91883 0.00001 0.00000 -0.00003 -0.00003 1.91880 D21 -2.73919 -0.00001 0.00000 -0.00041 -0.00041 -2.73960 D22 -0.01201 0.00001 0.00000 -0.00014 -0.00014 -0.01215 D23 -1.04036 0.00001 0.00000 -0.00025 -0.00025 -1.04061 D24 0.58480 -0.00001 0.00000 -0.00063 -0.00063 0.58417 D25 -2.97120 0.00000 0.00000 -0.00036 -0.00036 -2.97156 D26 2.97175 -0.00001 0.00000 -0.00005 -0.00005 2.97170 D27 -0.58411 0.00000 0.00000 -0.00020 -0.00020 -0.58431 D28 0.01201 0.00000 0.00000 0.00034 0.00034 0.01235 D29 2.73933 0.00001 0.00000 0.00020 0.00020 2.73953 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-3.216551D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(7,9) 1.4111 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3798 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3798 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0855 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2029 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6535 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.0879 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.896 -DE/DX = 0.0 ! ! A5 A(3,1,14) 89.6077 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.886 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9018 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6498 -DE/DX = 0.0 ! ! A9 A(5,4,6) 114.2081 -DE/DX = 0.0 ! ! A10 A(8,7,9) 118.3343 -DE/DX = 0.0 ! ! A11 A(8,7,14) 120.1517 -DE/DX = 0.0 ! ! A12 A(9,7,14) 120.7081 -DE/DX = 0.0 ! ! A13 A(7,9,10) 118.3372 -DE/DX = 0.0 ! ! A14 A(7,9,11) 120.7207 -DE/DX = 0.0 ! ! A15 A(10,9,11) 120.1411 -DE/DX = 0.0 ! ! A16 A(9,11,12) 120.9581 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.7638 -DE/DX = 0.0 ! ! A18 A(12,11,13) 113.3681 -DE/DX = 0.0 ! ! A19 A(1,14,7) 99.9337 -DE/DX = 0.0 ! ! A20 A(1,14,15) 87.4037 -DE/DX = 0.0 ! ! A21 A(1,14,16) 102.0575 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.7614 -DE/DX = 0.0 ! ! A23 A(7,14,16) 120.9522 -DE/DX = 0.0 ! ! A24 A(15,14,16) 113.3731 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5248 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0031 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.018 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 155.5099 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 101.985 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -102.487 -DE/DX = 0.0 ! ! D7 D(2,1,14,7) -70.7844 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 167.4125 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 54.0593 -DE/DX = 0.0 ! ! D10 D(3,1,14,7) 175.0127 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 53.2096 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -60.1435 -DE/DX = 0.0 ! ! D13 D(4,1,14,7) 52.0852 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -69.7179 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 176.929 -DE/DX = 0.0 ! ! D16 D(8,7,9,10) -0.003 -DE/DX = 0.0 ! ! D17 D(8,7,9,11) -169.7677 -DE/DX = 0.0 ! ! D18 D(14,7,9,10) 169.7321 -DE/DX = 0.0 ! ! D19 D(14,7,9,11) -0.0327 -DE/DX = 0.0 ! ! D20 D(8,7,14,1) 109.941 -DE/DX = 0.0 ! ! D21 D(8,7,14,15) -156.9442 -DE/DX = 0.0 ! ! D22 D(8,7,14,16) -0.6883 -DE/DX = 0.0 ! ! D23 D(9,7,14,1) -59.6081 -DE/DX = 0.0 ! ! D24 D(9,7,14,15) 33.5068 -DE/DX = 0.0 ! ! D25 D(9,7,14,16) -170.2373 -DE/DX = 0.0 ! ! D26 D(7,9,11,12) 170.2687 -DE/DX = 0.0 ! ! D27 D(7,9,11,13) -33.4671 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.6879 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 156.9522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913514 -0.003354 -0.008383 2 1 0 -0.848510 -0.596320 -0.912677 3 1 0 -0.215951 -0.296888 0.766043 4 6 0 -1.444367 1.272021 -0.038871 5 1 0 -1.174311 2.004840 0.711123 6 1 0 -1.803781 1.698568 -0.967575 7 6 0 -3.416003 -1.061553 -0.025941 8 1 0 -3.755511 -1.781232 -0.770366 9 6 0 -3.958013 0.240939 -0.057600 10 1 0 -4.694786 0.476046 -0.825248 11 6 0 -3.419299 1.247597 0.717130 12 1 0 -3.725210 2.276769 0.583785 13 1 0 -2.990071 1.049144 1.694275 14 6 0 -2.335363 -1.355655 0.780027 15 1 0 -2.190336 -0.871217 1.740601 16 1 0 -1.818617 -2.302337 0.694378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083319 0.000000 3 H 1.082817 1.818761 0.000000 4 C 1.381780 2.146923 2.149039 0.000000 5 H 2.149081 3.083651 2.493877 1.082795 0.000000 6 H 2.146896 2.486376 3.083582 1.083334 1.818808 7 C 2.717083 2.755859 3.384122 3.055009 3.869265 8 H 3.437792 3.142439 4.134285 3.898567 4.815781 9 C 3.054681 3.331842 3.869196 2.716965 3.383974 10 H 3.898090 3.993927 4.815558 3.437614 4.134173 11 C 2.893131 3.558828 3.556581 2.114827 2.369267 12 H 3.668141 4.332371 4.355666 2.568942 2.568511 13 H 2.884248 3.753669 3.220118 2.332953 2.275286 14 C 2.114701 2.377513 2.369197 2.892948 3.556082 15 H 2.332896 2.985958 2.275482 2.883827 3.219291 16 H 2.568736 2.536577 2.568171 3.667935 4.355133 6 7 8 9 10 6 H 0.000000 7 C 3.332297 0.000000 8 H 3.994641 1.089666 0.000000 9 C 2.755623 1.411121 2.153653 0.000000 10 H 3.142090 2.153692 2.445518 1.089676 0.000000 11 C 2.377290 2.425765 3.391089 1.379775 2.145014 12 H 2.536321 3.407604 4.278086 2.147132 2.483556 13 H 2.985713 2.756012 3.830325 2.158512 3.095560 14 C 3.558788 1.379805 2.145146 2.425639 3.391005 15 H 3.753324 2.158508 3.095618 2.755921 3.830270 16 H 4.332383 2.147101 2.483663 3.407454 4.277969 11 12 13 14 15 11 C 0.000000 12 H 1.081923 0.000000 13 H 1.085557 1.811265 0.000000 14 C 2.820601 3.894187 2.654722 0.000000 15 H 2.654659 3.688344 2.080747 1.085548 0.000000 16 H 3.894192 4.961405 3.688431 1.081928 1.811314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456444 0.690981 -0.254140 2 1 0 -1.292882 1.243111 -1.171734 3 1 0 -1.983959 1.247198 0.510611 4 6 0 -1.456613 -0.690799 -0.253877 5 1 0 -1.983980 -1.246679 0.511190 6 1 0 -1.293126 -1.243265 -1.171300 7 6 0 1.260425 0.705562 -0.284929 8 1 0 1.846887 1.222749 -1.043844 9 6 0 1.260132 -0.705560 -0.285183 10 1 0 1.846329 -1.222769 -1.044301 11 6 0 0.379624 -1.410383 0.509618 12 1 0 0.265913 -2.480778 0.400605 13 1 0 0.064261 -1.040529 1.480280 14 6 0 0.379622 1.410218 0.509745 15 1 0 0.064131 1.040219 1.480302 16 1 0 0.265950 2.480627 0.400787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990625 3.8659661 2.4554930 ********************************************************************** 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 -- -1.05763 -0.95266 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61925 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05763 -0.95266 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.27703 0.50619 -0.11933 -0.12803 -0.40900 2 1PX 0.04591 -0.04487 -0.03283 0.05740 0.03693 3 1PY -0.06285 -0.14401 -0.08516 0.08314 -0.27844 4 1PZ 0.01258 -0.00507 -0.01093 0.06218 0.00326 5 2 H 1S 0.11891 0.19664 -0.08205 -0.05943 -0.27198 6 3 H 1S 0.11321 0.21070 -0.07932 -0.01906 -0.28969 7 4 C 1S 0.27703 0.50618 0.11936 -0.12800 0.40902 8 1PX 0.04593 -0.04482 0.03281 0.05737 -0.03697 9 1PY 0.06285 0.14402 -0.08516 -0.08315 -0.27843 10 1PZ 0.01255 -0.00512 0.01092 0.06219 -0.00313 11 5 H 1S 0.11321 0.21068 0.07933 -0.01903 0.28971 12 6 H 1S 0.11892 0.19663 0.08208 -0.05940 0.27196 13 7 C 1S 0.42077 -0.30400 -0.28786 -0.26959 0.18320 14 1PX -0.08920 -0.01583 0.08311 -0.14990 0.01604 15 1PY -0.06852 0.06945 -0.20461 0.20396 0.12111 16 1PZ 0.05896 -0.01159 -0.06470 0.17740 0.00872 17 8 H 1S 0.13872 -0.12363 -0.13518 -0.18307 0.11910 18 9 C 1S 0.42080 -0.30402 0.28780 -0.26962 -0.18317 19 1PX -0.08914 -0.01588 -0.08311 -0.14993 -0.01601 20 1PY 0.06851 -0.06942 -0.20469 -0.20395 0.12116 21 1PZ 0.05902 -0.01163 0.06469 0.17735 -0.00870 22 10 H 1S 0.13874 -0.12364 0.13517 -0.18307 -0.11909 23 11 C 1S 0.34936 -0.08933 0.47059 0.36867 -0.04137 24 1PX 0.04148 -0.11782 0.05602 -0.05847 -0.16477 25 1PY 0.09846 -0.03982 -0.01112 -0.08495 -0.02306 26 1PZ -0.05784 0.03547 -0.05756 0.12100 0.05070 27 12 H 1S 0.12145 -0.01630 0.22681 0.21650 0.00733 28 13 H 1S 0.16152 -0.00776 0.17526 0.23627 0.03396 29 14 C 1S 0.34936 -0.08927 -0.47058 0.36871 0.04132 30 1PX 0.04148 -0.11784 -0.05605 -0.05846 0.16478 31 1PY -0.09844 0.03981 -0.01113 0.08494 -0.02309 32 1PZ -0.05783 0.03546 0.05754 0.12101 -0.05064 33 15 H 1S 0.16153 -0.00774 -0.17525 0.23629 -0.03394 34 16 H 1S 0.12146 -0.01627 -0.22681 0.21652 -0.00737 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61925 -0.58825 -0.53047 -0.51234 1 1 C 1S 0.14380 0.01031 -0.00306 -0.02074 -0.02210 2 1PX -0.03184 -0.00559 -0.20016 0.10981 -0.11565 3 1PY 0.09367 0.09568 0.04474 0.19078 0.56139 4 1PZ -0.04978 -0.13627 0.42617 -0.22206 0.02978 5 2 H 1S 0.12477 0.11910 -0.24208 0.19875 0.17010 6 3 H 1S 0.07764 -0.02118 0.28215 -0.07455 0.25515 7 4 C 1S -0.14377 0.01037 -0.00306 -0.02074 -0.02207 8 1PX 0.03183 -0.00562 -0.20015 0.10975 -0.11578 9 1PY 0.09363 -0.09576 -0.04454 -0.19090 -0.56136 10 1PZ 0.04965 -0.13629 0.42622 -0.22202 0.03015 11 5 H 1S -0.07764 -0.02118 0.28216 -0.07454 0.25526 12 6 H 1S -0.12470 0.11917 -0.24211 0.19877 0.16999 13 7 C 1S 0.28063 0.00136 0.02502 -0.01993 0.01973 14 1PX 0.07055 0.13031 0.20766 0.18647 -0.14028 15 1PY 0.16665 0.29721 -0.03801 -0.28612 -0.05529 16 1PZ -0.11738 -0.23159 -0.13231 -0.16001 0.07072 17 8 H 1S 0.25964 0.24389 0.13831 0.04717 -0.10221 18 9 C 1S -0.28062 0.00136 0.02503 -0.01988 0.01985 19 1PX -0.07040 0.13023 0.20765 0.18656 -0.14033 20 1PY 0.16663 -0.29719 0.03798 0.28607 0.05529 21 1PZ 0.11742 -0.23172 -0.13229 -0.16003 0.07092 22 10 H 1S -0.25960 0.24393 0.13830 0.04725 -0.10226 23 11 C 1S 0.23981 0.06007 -0.00921 -0.00424 -0.02876 24 1PX -0.14988 0.01545 -0.08306 -0.24083 0.00974 25 1PY -0.11924 -0.34620 -0.09874 -0.04821 0.04934 26 1PZ 0.25305 -0.15542 0.15883 0.30685 -0.14777 27 12 H 1S 0.18743 0.26312 0.05770 0.03524 -0.03409 28 13 H 1S 0.24395 -0.14807 0.10464 0.23684 -0.10517 29 14 C 1S -0.23977 0.06013 -0.00923 -0.00418 -0.02880 30 1PX 0.14992 0.01549 -0.08318 -0.24091 0.00974 31 1PY -0.11910 0.34625 0.09873 0.04809 -0.04873 32 1PZ -0.25298 -0.15532 0.15882 0.30685 -0.14801 33 15 H 1S -0.24392 -0.14802 0.10464 0.23691 -0.10547 34 16 H 1S -0.18735 0.26317 0.05771 0.03521 -0.03365 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.02235 0.01001 0.00120 -0.00354 -0.00033 2 1PX 0.00039 -0.30431 0.11618 0.16872 0.15851 3 1PY -0.00385 0.03422 0.00199 0.10865 -0.00111 4 1PZ -0.04554 -0.18693 -0.27161 0.04903 -0.37583 5 2 H 1S 0.02441 0.08982 0.20058 0.03153 0.27944 6 3 H 1S -0.03516 0.02698 -0.20520 0.00860 -0.28244 7 4 C 1S 0.02238 0.01006 -0.00098 -0.00360 0.00035 8 1PX -0.00019 -0.30205 -0.12203 0.16848 -0.15847 9 1PY -0.00322 -0.03427 0.00169 -0.10864 -0.00081 10 1PZ 0.04543 -0.19195 0.26793 0.04969 0.37585 11 5 H 1S 0.03483 0.02309 0.20560 0.00905 0.28240 12 6 H 1S -0.02455 0.09356 -0.19888 0.03103 -0.27948 13 7 C 1S -0.06370 0.02373 -0.06535 -0.04695 0.02030 14 1PX 0.14288 0.28698 -0.24851 -0.04232 0.14722 15 1PY 0.00409 0.18523 -0.02362 0.38703 -0.00570 16 1PZ -0.20131 0.27417 0.20932 -0.19858 -0.13735 17 8 H 1S 0.12696 0.05721 -0.27212 0.22253 0.16170 18 9 C 1S 0.06367 0.02240 0.06577 -0.04699 -0.02024 19 1PX -0.14260 0.28211 0.25396 -0.04268 -0.14714 20 1PY 0.00399 -0.18490 -0.02716 -0.38694 -0.00508 21 1PZ 0.20126 0.27803 -0.20409 -0.19859 0.13766 22 10 H 1S -0.12681 0.05194 0.27317 0.22235 -0.16206 23 11 C 1S 0.05072 -0.00654 -0.05276 -0.00572 0.01051 24 1PX 0.08748 0.31402 -0.11074 -0.07437 0.10591 25 1PY 0.48467 0.04638 0.01168 0.32982 -0.05710 26 1PZ 0.11786 0.22328 0.29694 0.03709 -0.23684 27 12 H 1S -0.34736 -0.08458 -0.05453 -0.26957 0.06277 28 13 H 1S 0.18681 0.08931 0.20133 0.15829 -0.18463 29 14 C 1S -0.05069 -0.00753 0.05263 -0.00572 -0.01050 30 1PX -0.08751 0.31177 0.11692 -0.07440 -0.10593 31 1PY 0.48469 -0.04663 0.01093 -0.32995 -0.05658 32 1PZ -0.11758 0.22920 -0.29248 0.03738 0.23664 33 15 H 1S -0.18663 0.09330 -0.19955 0.15854 0.18432 34 16 H 1S 0.34738 -0.08562 0.05297 -0.26971 -0.06231 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.02512 0.07528 0.04530 0.07017 0.05851 2 1PX 0.22065 0.47608 0.21366 0.48734 0.34852 3 1PY -0.02211 0.10012 0.04209 0.07032 0.05632 4 1PZ 0.10992 0.18518 0.09066 0.19704 0.14646 5 2 H 1S -0.07549 0.02387 0.04275 -0.03124 -0.00195 6 3 H 1S -0.05216 0.01040 0.04860 -0.04303 0.00078 7 4 C 1S 0.02598 0.07495 0.04542 -0.07005 -0.05845 8 1PX -0.21533 0.47855 0.21461 -0.48701 -0.34849 9 1PY -0.02329 -0.09988 -0.04222 0.07024 0.05631 10 1PZ -0.10787 0.18630 0.09101 -0.19685 -0.14640 11 5 H 1S 0.05224 0.00977 0.04849 0.04307 -0.00081 12 6 H 1S 0.07580 0.02311 0.04272 0.03132 0.00196 13 7 C 1S 0.00050 0.00640 -0.00429 0.01680 -0.05370 14 1PX -0.20460 0.34287 -0.22914 0.34335 -0.30360 15 1PY -0.03505 0.02193 -0.04726 0.00916 -0.00280 16 1PZ -0.25252 0.29819 -0.20933 0.29241 -0.29862 17 8 H 1S 0.05373 -0.00700 -0.03354 -0.01099 0.00096 18 9 C 1S -0.00050 0.00634 -0.00419 -0.01673 0.05364 19 1PX 0.20847 0.34066 -0.22860 -0.34386 0.30371 20 1PY -0.03551 -0.02173 0.04744 0.00940 -0.00293 21 1PZ 0.25577 0.29516 -0.20876 -0.29269 0.29851 22 10 H 1S -0.05378 -0.00630 -0.03360 0.01095 -0.00100 23 11 C 1S -0.05777 -0.04415 -0.08130 0.01811 0.04927 24 1PX 0.46827 0.03259 0.47983 0.03066 -0.34794 25 1PY -0.16031 -0.03736 -0.14475 0.00627 0.09826 26 1PZ 0.26405 -0.04396 0.28352 0.02180 -0.17985 27 12 H 1S 0.04134 0.00849 0.00709 0.00187 0.02127 28 13 H 1S -0.00717 -0.09699 0.01197 0.07276 -0.01735 29 14 C 1S 0.05732 -0.04478 -0.08131 -0.01830 -0.04926 30 1PX -0.46773 0.03784 0.47978 -0.02980 0.34798 31 1PY -0.15994 0.03913 0.14473 0.00656 0.09824 32 1PZ -0.26465 -0.04109 0.28371 -0.02124 0.17993 33 15 H 1S 0.00610 -0.09713 0.01212 -0.07276 0.01737 34 16 H 1S -0.04132 0.00897 0.00708 -0.00183 -0.02132 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 -0.01087 0.00310 -0.20500 -0.02669 -0.01612 2 1PX -0.00025 0.01144 -0.06957 0.17160 -0.00050 3 1PY 0.02359 0.00180 0.62765 -0.01606 -0.01625 4 1PZ -0.00050 -0.00453 -0.02268 -0.39952 0.04778 5 2 H 1S -0.00329 -0.00744 -0.16347 -0.36711 0.06339 6 3 H 1S -0.00909 0.00540 -0.16896 0.41103 -0.02807 7 4 C 1S 0.01088 0.00308 0.20540 -0.02322 -0.01623 8 1PX 0.00025 0.01142 0.06677 0.17265 -0.00055 9 1PY 0.02358 -0.00191 0.62730 0.02656 0.01612 10 1PZ 0.00049 -0.00453 0.02924 -0.39909 0.04774 11 5 H 1S 0.00906 0.00535 0.16196 0.41382 -0.02805 12 6 H 1S 0.00329 -0.00748 0.16972 -0.36424 0.06336 13 7 C 1S -0.14325 0.07226 0.00607 0.02416 0.24279 14 1PX -0.05722 -0.29673 -0.00665 -0.00125 -0.07276 15 1PY 0.56934 0.06195 -0.03715 0.01695 0.15076 16 1PZ 0.04763 0.29503 -0.00634 0.00454 0.06999 17 8 H 1S -0.11067 0.31074 0.01469 -0.02066 -0.16631 18 9 C 1S 0.14346 0.07212 -0.00643 0.02409 0.24131 19 1PX 0.05703 -0.29673 0.00660 -0.00111 -0.07164 20 1PY 0.56917 -0.06268 -0.03689 -0.01756 -0.15073 21 1PZ -0.04707 0.29530 0.00632 0.00464 0.06922 22 10 H 1S 0.11095 0.31067 -0.01431 -0.02094 -0.16620 23 11 C 1S 0.03945 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0.00000 0.00000 1.11572 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.10058 14 1PX 0.00000 0.00000 0.00000 1.00957 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99309 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05072 17 8 H 1S 0.00000 0.86249 18 9 C 1S 0.00000 0.00000 1.10057 19 1PX 0.00000 0.00000 0.00000 1.00953 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99308 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05068 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98523 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07118 27 12 H 1S 0.00000 0.86533 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98516 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08812 32 1PZ 0.00000 1.07112 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.86535 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02286 3 1PY 1.02275 4 1PZ 1.11572 5 2 H 1S 0.85615 6 3 H 1S 0.86255 7 4 C 1S 1.11902 8 1PX 1.02281 9 1PY 1.02275 10 1PZ 1.11572 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10058 14 1PX 1.00957 15 1PY 0.99309 16 1PZ 1.05072 17 8 H 1S 0.86249 18 9 C 1S 1.10057 19 1PX 1.00953 20 1PY 0.99308 21 1PZ 1.05068 22 10 H 1S 0.86250 23 11 C 1S 1.12398 24 1PX 0.98523 25 1PY 1.08811 26 1PZ 1.07118 27 12 H 1S 0.86533 28 13 H 1S 0.85079 29 14 C 1S 1.12398 30 1PX 0.98516 31 1PY 1.08812 32 1PZ 1.07112 33 15 H 1S 0.85080 34 16 H 1S 0.86535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280342 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280294 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862553 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153964 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862493 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153861 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862505 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268493 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865334 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850794 0.000000 0.000000 0.000000 14 C 0.000000 4.268381 0.000000 0.000000 15 H 0.000000 0.000000 0.850797 0.000000 16 H 0.000000 0.000000 0.000000 0.865347 Mulliken charges: 1 1 C -0.280342 2 H 0.143854 3 H 0.137448 4 C -0.280294 5 H 0.137447 6 H 0.143856 7 C -0.153964 8 H 0.137507 9 C -0.153861 10 H 0.137495 11 C -0.268493 12 H 0.134666 13 H 0.149206 14 C -0.268381 15 H 0.149203 16 H 0.134653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000960 4 C 0.001009 7 C -0.016457 9 C -0.016366 11 C 0.015379 14 C 0.015475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0001 Z= 0.1478 Tot= 0.5516 N-N= 1.440451506954D+02 E-N=-2.461405527627D+02 KE=-2.102696463361D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057634 -1.075182 2 O -0.952664 -0.971431 3 O -0.926206 -0.941253 4 O -0.805961 -0.818322 5 O -0.751841 -0.777569 6 O -0.656485 -0.680194 7 O -0.619253 -0.613082 8 O -0.588253 -0.586488 9 O -0.530472 -0.499589 10 O -0.512339 -0.489804 11 O -0.501751 -0.505164 12 O -0.462289 -0.453825 13 O -0.461054 -0.480584 14 O -0.440207 -0.447693 15 O -0.429254 -0.457714 16 O -0.327541 -0.360857 17 O -0.325328 -0.354731 18 V 0.017317 -0.260074 19 V 0.030662 -0.254567 20 V 0.098257 -0.218331 21 V 0.184945 -0.168036 22 V 0.193662 -0.188116 23 V 0.209695 -0.151709 24 V 0.210099 -0.237056 25 V 0.216293 -0.211608 26 V 0.218224 -0.178911 27 V 0.224919 -0.243687 28 V 0.229014 -0.244551 29 V 0.234954 -0.245864 30 V 0.238250 -0.189025 31 V 0.239726 -0.207085 32 V 0.244455 -0.201757 33 V 0.244615 -0.228595 34 V 0.249276 -0.209635 Total kinetic energy from orbitals=-2.102696463361D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C6H10|RWZ15|14-Nov-2017|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-0.9135143257,-0. 0033543128,-0.0083831441|H,-0.8485101912,-0.5963195103,-0.9126767418|H ,-0.2159505314,-0.2968875831,0.7660426303|C,-1.4443671526,1.2720209462 ,-0.0388708517|H,-1.1743110803,2.0048401452,0.7111232476|H,-1.80378083 05,1.6985683049,-0.9675747329|C,-3.4160026205,-1.0615528807,-0.0259410 094|H,-3.7555105165,-1.7812324403,-0.7703659888|C,-3.9580134746,0.2409 392228,-0.0575995136|H,-4.6947860301,0.4760464172,-0.8252476443|C,-3.4 192993797,1.2475965579,0.7171301997|H,-3.7252102657,2.2767688615,0.583 7852635|H,-2.9900706647,1.0491441663,1.6942751965|C,-2.3353630806,-1.3 556549473,0.7800266003|H,-2.1903359509,-0.8712173841,1.7406007986|H,-1 .8186168651,-2.3023366434,0.6943776903||Version=EM64W-G09RevD.01|State =1-A|HF=0.1128602|RMSD=8.812e-009|RMSF=1.456e-005|Dipole=0.1927887,0.0 816749,0.0571502|PG=C01 [X(C6H10)]||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 5 minutes 34.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:28:22 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9135143257,-0.0033543128,-0.0083831441 H,0,-0.8485101912,-0.5963195103,-0.9126767418 H,0,-0.2159505314,-0.2968875831,0.7660426303 C,0,-1.4443671526,1.2720209462,-0.0388708517 H,0,-1.1743110803,2.0048401452,0.7111232476 H,0,-1.8037808305,1.6985683049,-0.9675747329 C,0,-3.4160026205,-1.0615528807,-0.0259410094 H,0,-3.7555105165,-1.7812324403,-0.7703659888 C,0,-3.9580134746,0.2409392228,-0.0575995136 H,0,-4.6947860301,0.4760464172,-0.8252476443 C,0,-3.4192993797,1.2475965579,0.7171301997 H,0,-3.7252102657,2.2767688615,0.5837852635 H,0,-2.9900706647,1.0491441663,1.6942751965 C,0,-2.3353630806,-1.3556549473,0.7800266003 H,0,-2.1903359509,-0.8712173841,1.7406007986 H,0,-1.8186168651,-2.3023366434,0.6943776903 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(7,14) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3798 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2029 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6535 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.0879 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.896 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 89.6077 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.886 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9018 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6498 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 114.2081 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 118.3343 calculate D2E/DX2 analytically ! ! A11 A(8,7,14) 120.1517 calculate D2E/DX2 analytically ! ! A12 A(9,7,14) 120.7081 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 118.3372 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 120.7207 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 120.1411 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 120.9581 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 121.7638 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 113.3681 calculate D2E/DX2 analytically ! ! A19 A(1,14,7) 99.9337 calculate D2E/DX2 analytically ! ! A20 A(1,14,15) 87.4037 calculate D2E/DX2 analytically ! ! A21 A(1,14,16) 102.0575 calculate D2E/DX2 analytically ! ! A22 A(7,14,15) 121.7614 calculate D2E/DX2 analytically ! ! A23 A(7,14,16) 120.9522 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 113.3731 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5248 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0031 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.018 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 155.5099 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 101.985 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -102.487 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,7) -70.7844 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 167.4125 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 54.0593 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,7) 175.0127 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 53.2096 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -60.1435 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,7) 52.0852 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -69.7179 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 176.929 calculate D2E/DX2 analytically ! ! D16 D(8,7,9,10) -0.003 calculate D2E/DX2 analytically ! ! D17 D(8,7,9,11) -169.7677 calculate D2E/DX2 analytically ! ! D18 D(14,7,9,10) 169.7321 calculate D2E/DX2 analytically ! ! D19 D(14,7,9,11) -0.0327 calculate D2E/DX2 analytically ! ! D20 D(8,7,14,1) 109.941 calculate D2E/DX2 analytically ! ! D21 D(8,7,14,15) -156.9442 calculate D2E/DX2 analytically ! ! D22 D(8,7,14,16) -0.6883 calculate D2E/DX2 analytically ! ! D23 D(9,7,14,1) -59.6081 calculate D2E/DX2 analytically ! ! D24 D(9,7,14,15) 33.5068 calculate D2E/DX2 analytically ! ! D25 D(9,7,14,16) -170.2373 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,12) 170.2687 calculate D2E/DX2 analytically ! ! D27 D(7,9,11,13) -33.4671 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) 0.6879 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) 156.9522 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 -0.913514 -0.003354 -0.008383 2 1 0 -0.848510 -0.596320 -0.912677 3 1 0 -0.215951 -0.296888 0.766043 4 6 0 -1.444367 1.272021 -0.038871 5 1 0 -1.174311 2.004840 0.711123 6 1 0 -1.803781 1.698568 -0.967575 7 6 0 -3.416003 -1.061553 -0.025941 8 1 0 -3.755511 -1.781232 -0.770366 9 6 0 -3.958013 0.240939 -0.057600 10 1 0 -4.694786 0.476046 -0.825248 11 6 0 -3.419299 1.247597 0.717130 12 1 0 -3.725210 2.276769 0.583785 13 1 0 -2.990071 1.049144 1.694275 14 6 0 -2.335363 -1.355655 0.780027 15 1 0 -2.190336 -0.871217 1.740601 16 1 0 -1.818617 -2.302337 0.694378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083319 0.000000 3 H 1.082817 1.818761 0.000000 4 C 1.381780 2.146923 2.149039 0.000000 5 H 2.149081 3.083651 2.493877 1.082795 0.000000 6 H 2.146896 2.486376 3.083582 1.083334 1.818808 7 C 2.717083 2.755859 3.384122 3.055009 3.869265 8 H 3.437792 3.142439 4.134285 3.898567 4.815781 9 C 3.054681 3.331842 3.869196 2.716965 3.383974 10 H 3.898090 3.993927 4.815558 3.437614 4.134173 11 C 2.893131 3.558828 3.556581 2.114827 2.369267 12 H 3.668141 4.332371 4.355666 2.568942 2.568511 13 H 2.884248 3.753669 3.220118 2.332953 2.275286 14 C 2.114701 2.377513 2.369197 2.892948 3.556082 15 H 2.332896 2.985958 2.275482 2.883827 3.219291 16 H 2.568736 2.536577 2.568171 3.667935 4.355133 6 7 8 9 10 6 H 0.000000 7 C 3.332297 0.000000 8 H 3.994641 1.089666 0.000000 9 C 2.755623 1.411121 2.153653 0.000000 10 H 3.142090 2.153692 2.445518 1.089676 0.000000 11 C 2.377290 2.425765 3.391089 1.379775 2.145014 12 H 2.536321 3.407604 4.278086 2.147132 2.483556 13 H 2.985713 2.756012 3.830325 2.158512 3.095560 14 C 3.558788 1.379805 2.145146 2.425639 3.391005 15 H 3.753324 2.158508 3.095618 2.755921 3.830270 16 H 4.332383 2.147101 2.483663 3.407454 4.277969 11 12 13 14 15 11 C 0.000000 12 H 1.081923 0.000000 13 H 1.085557 1.811265 0.000000 14 C 2.820601 3.894187 2.654722 0.000000 15 H 2.654659 3.688344 2.080747 1.085548 0.000000 16 H 3.894192 4.961405 3.688431 1.081928 1.811314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456444 0.690981 -0.254140 2 1 0 -1.292882 1.243111 -1.171734 3 1 0 -1.983959 1.247198 0.510611 4 6 0 -1.456613 -0.690799 -0.253877 5 1 0 -1.983980 -1.246679 0.511190 6 1 0 -1.293126 -1.243265 -1.171300 7 6 0 1.260425 0.705562 -0.284929 8 1 0 1.846887 1.222749 -1.043844 9 6 0 1.260132 -0.705560 -0.285183 10 1 0 1.846329 -1.222769 -1.044301 11 6 0 0.379624 -1.410383 0.509618 12 1 0 0.265913 -2.480778 0.400605 13 1 0 0.064261 -1.040529 1.480280 14 6 0 0.379622 1.410218 0.509745 15 1 0 0.064131 1.040219 1.480302 16 1 0 0.265950 2.480627 0.400787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990625 3.8659661 2.4554930 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.752280970351 1.305765521941 -0.480254248679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.443192577661 2.349139891459 -2.214256903393 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.749140041731 2.356862681494 0.964914540509 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.752598997706 -1.305420397261 -0.479757388822 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.749178683970 -2.355881398627 0.966008571879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.443654577664 -2.349429814443 -2.213435941284 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.381858222963 1.333318152024 -0.538437548245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 3.490111546395 2.310659994244 -1.972579410162 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 C9 Shell 9 SP 6 bf 18 - 21 2.381303885693 -1.333314800701 -0.538918401013 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 H10 Shell 10 S 6 bf 22 - 22 3.489056010279 -2.310699092422 -1.973443421291 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 0.717385912189 -2.665238186933 0.963037578588 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 0.502502640425 -4.687990188879 0.757032825016 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 0.121435629901 -1.966314246196 2.797324690812 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.717381539765 2.664925983400 0.963278573544 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.121189829264 1.965728672196 2.797365928924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.502572669445 4.687705866363 0.757377726753 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 144.0451506954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860208576 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.01D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.26D-09 Max=8.63D-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 -- -1.05763 -0.95266 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61925 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05763 -0.95266 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.27703 0.50619 -0.11933 -0.12803 -0.40900 2 1PX 0.04591 -0.04487 -0.03283 0.05740 0.03693 3 1PY -0.06285 -0.14401 -0.08516 0.08314 -0.27844 4 1PZ 0.01258 -0.00507 -0.01093 0.06218 0.00326 5 2 H 1S 0.11891 0.19664 -0.08205 -0.05943 -0.27198 6 3 H 1S 0.11321 0.21070 -0.07932 -0.01906 -0.28969 7 4 C 1S 0.27703 0.50618 0.11936 -0.12800 0.40902 8 1PX 0.04593 -0.04482 0.03281 0.05737 -0.03697 9 1PY 0.06285 0.14402 -0.08516 -0.08315 -0.27843 10 1PZ 0.01255 -0.00512 0.01092 0.06219 -0.00313 11 5 H 1S 0.11321 0.21068 0.07933 -0.01903 0.28971 12 6 H 1S 0.11892 0.19663 0.08208 -0.05940 0.27196 13 7 C 1S 0.42077 -0.30400 -0.28786 -0.26959 0.18320 14 1PX -0.08920 -0.01583 0.08311 -0.14990 0.01604 15 1PY -0.06852 0.06945 -0.20461 0.20396 0.12111 16 1PZ 0.05896 -0.01159 -0.06470 0.17740 0.00872 17 8 H 1S 0.13872 -0.12363 -0.13518 -0.18307 0.11910 18 9 C 1S 0.42080 -0.30402 0.28780 -0.26962 -0.18317 19 1PX -0.08914 -0.01588 -0.08311 -0.14993 -0.01601 20 1PY 0.06851 -0.06942 -0.20469 -0.20395 0.12116 21 1PZ 0.05902 -0.01163 0.06469 0.17735 -0.00870 22 10 H 1S 0.13874 -0.12364 0.13517 -0.18307 -0.11909 23 11 C 1S 0.34936 -0.08933 0.47059 0.36867 -0.04137 24 1PX 0.04148 -0.11782 0.05602 -0.05847 -0.16477 25 1PY 0.09846 -0.03982 -0.01112 -0.08495 -0.02306 26 1PZ -0.05784 0.03547 -0.05756 0.12100 0.05070 27 12 H 1S 0.12145 -0.01630 0.22681 0.21650 0.00733 28 13 H 1S 0.16152 -0.00776 0.17526 0.23627 0.03396 29 14 C 1S 0.34936 -0.08927 -0.47058 0.36871 0.04132 30 1PX 0.04148 -0.11784 -0.05605 -0.05846 0.16478 31 1PY -0.09844 0.03981 -0.01113 0.08494 -0.02309 32 1PZ -0.05783 0.03546 0.05754 0.12101 -0.05064 33 15 H 1S 0.16153 -0.00774 -0.17525 0.23629 -0.03394 34 16 H 1S 0.12146 -0.01627 -0.22681 0.21652 -0.00737 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61925 -0.58825 -0.53047 -0.51234 1 1 C 1S 0.14380 0.01031 -0.00306 -0.02074 -0.02210 2 1PX -0.03184 -0.00559 -0.20016 0.10981 -0.11565 3 1PY 0.09367 0.09568 0.04474 0.19078 0.56139 4 1PZ -0.04978 -0.13627 0.42617 -0.22206 0.02978 5 2 H 1S 0.12477 0.11910 -0.24208 0.19875 0.17010 6 3 H 1S 0.07764 -0.02118 0.28215 -0.07455 0.25515 7 4 C 1S -0.14377 0.01037 -0.00306 -0.02074 -0.02207 8 1PX 0.03183 -0.00562 -0.20015 0.10975 -0.11578 9 1PY 0.09363 -0.09576 -0.04454 -0.19090 -0.56136 10 1PZ 0.04965 -0.13629 0.42622 -0.22202 0.03015 11 5 H 1S -0.07764 -0.02118 0.28216 -0.07454 0.25526 12 6 H 1S -0.12470 0.11917 -0.24211 0.19877 0.16999 13 7 C 1S 0.28063 0.00136 0.02502 -0.01993 0.01973 14 1PX 0.07055 0.13031 0.20766 0.18647 -0.14028 15 1PY 0.16665 0.29721 -0.03801 -0.28612 -0.05529 16 1PZ -0.11738 -0.23159 -0.13231 -0.16001 0.07072 17 8 H 1S 0.25964 0.24389 0.13831 0.04717 -0.10221 18 9 C 1S -0.28062 0.00136 0.02503 -0.01988 0.01985 19 1PX -0.07040 0.13023 0.20765 0.18656 -0.14033 20 1PY 0.16663 -0.29719 0.03798 0.28607 0.05529 21 1PZ 0.11742 -0.23172 -0.13229 -0.16003 0.07092 22 10 H 1S -0.25960 0.24393 0.13830 0.04725 -0.10226 23 11 C 1S 0.23981 0.06007 -0.00921 -0.00424 -0.02876 24 1PX -0.14988 0.01545 -0.08306 -0.24083 0.00974 25 1PY -0.11924 -0.34620 -0.09874 -0.04821 0.04934 26 1PZ 0.25305 -0.15542 0.15883 0.30685 -0.14777 27 12 H 1S 0.18743 0.26312 0.05770 0.03524 -0.03409 28 13 H 1S 0.24395 -0.14807 0.10464 0.23684 -0.10517 29 14 C 1S -0.23977 0.06013 -0.00923 -0.00418 -0.02880 30 1PX 0.14992 0.01549 -0.08318 -0.24091 0.00974 31 1PY -0.11910 0.34625 0.09873 0.04809 -0.04873 32 1PZ -0.25298 -0.15532 0.15882 0.30685 -0.14801 33 15 H 1S -0.24392 -0.14802 0.10464 0.23691 -0.10547 34 16 H 1S -0.18735 0.26317 0.05771 0.03521 -0.03365 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.02235 0.01001 0.00120 -0.00354 -0.00033 2 1PX 0.00039 -0.30431 0.11618 0.16872 0.15851 3 1PY -0.00385 0.03422 0.00199 0.10865 -0.00111 4 1PZ -0.04554 -0.18693 -0.27161 0.04903 -0.37583 5 2 H 1S 0.02441 0.08982 0.20058 0.03153 0.27944 6 3 H 1S -0.03516 0.02698 -0.20520 0.00860 -0.28244 7 4 C 1S 0.02238 0.01006 -0.00098 -0.00360 0.00035 8 1PX -0.00019 -0.30205 -0.12203 0.16848 -0.15847 9 1PY -0.00322 -0.03427 0.00169 -0.10864 -0.00081 10 1PZ 0.04543 -0.19195 0.26793 0.04969 0.37585 11 5 H 1S 0.03483 0.02309 0.20560 0.00905 0.28240 12 6 H 1S -0.02455 0.09356 -0.19888 0.03103 -0.27948 13 7 C 1S -0.06370 0.02373 -0.06535 -0.04695 0.02030 14 1PX 0.14288 0.28698 -0.24851 -0.04232 0.14722 15 1PY 0.00409 0.18523 -0.02362 0.38703 -0.00570 16 1PZ -0.20131 0.27417 0.20932 -0.19858 -0.13735 17 8 H 1S 0.12696 0.05721 -0.27212 0.22253 0.16170 18 9 C 1S 0.06367 0.02240 0.06577 -0.04699 -0.02024 19 1PX -0.14260 0.28211 0.25396 -0.04268 -0.14714 20 1PY 0.00399 -0.18490 -0.02716 -0.38694 -0.00508 21 1PZ 0.20126 0.27803 -0.20409 -0.19859 0.13766 22 10 H 1S -0.12681 0.05194 0.27317 0.22235 -0.16206 23 11 C 1S 0.05072 -0.00654 -0.05276 -0.00572 0.01051 24 1PX 0.08748 0.31402 -0.11074 -0.07437 0.10591 25 1PY 0.48467 0.04638 0.01168 0.32982 -0.05710 26 1PZ 0.11786 0.22328 0.29694 0.03709 -0.23684 27 12 H 1S -0.34736 -0.08458 -0.05453 -0.26957 0.06277 28 13 H 1S 0.18681 0.08931 0.20133 0.15829 -0.18463 29 14 C 1S -0.05069 -0.00753 0.05263 -0.00572 -0.01050 30 1PX -0.08751 0.31177 0.11692 -0.07440 -0.10593 31 1PY 0.48469 -0.04663 0.01093 -0.32995 -0.05658 32 1PZ -0.11758 0.22920 -0.29248 0.03738 0.23664 33 15 H 1S -0.18663 0.09330 -0.19955 0.15854 0.18432 34 16 H 1S 0.34738 -0.08562 0.05297 -0.26971 -0.06231 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.02512 0.07528 0.04530 0.07017 0.05851 2 1PX 0.22065 0.47608 0.21366 0.48734 0.34852 3 1PY -0.02211 0.10012 0.04209 0.07032 0.05632 4 1PZ 0.10992 0.18518 0.09066 0.19704 0.14646 5 2 H 1S -0.07549 0.02387 0.04275 -0.03124 -0.00195 6 3 H 1S -0.05216 0.01040 0.04860 -0.04303 0.00078 7 4 C 1S 0.02598 0.07495 0.04542 -0.07005 -0.05845 8 1PX -0.21533 0.47855 0.21461 -0.48701 -0.34849 9 1PY -0.02329 -0.09988 -0.04222 0.07024 0.05631 10 1PZ -0.10787 0.18630 0.09101 -0.19685 -0.14640 11 5 H 1S 0.05224 0.00977 0.04849 0.04307 -0.00081 12 6 H 1S 0.07580 0.02311 0.04272 0.03132 0.00196 13 7 C 1S 0.00050 0.00640 -0.00429 0.01680 -0.05370 14 1PX -0.20460 0.34287 -0.22914 0.34335 -0.30360 15 1PY -0.03505 0.02193 -0.04726 0.00916 -0.00280 16 1PZ -0.25252 0.29819 -0.20933 0.29241 -0.29862 17 8 H 1S 0.05373 -0.00700 -0.03354 -0.01099 0.00096 18 9 C 1S -0.00050 0.00634 -0.00419 -0.01673 0.05364 19 1PX 0.20847 0.34066 -0.22860 -0.34386 0.30371 20 1PY -0.03551 -0.02173 0.04744 0.00940 -0.00293 21 1PZ 0.25577 0.29516 -0.20876 -0.29269 0.29851 22 10 H 1S -0.05378 -0.00630 -0.03360 0.01095 -0.00100 23 11 C 1S -0.05777 -0.04415 -0.08130 0.01811 0.04927 24 1PX 0.46827 0.03259 0.47983 0.03066 -0.34794 25 1PY -0.16031 -0.03736 -0.14475 0.00627 0.09826 26 1PZ 0.26405 -0.04396 0.28352 0.02180 -0.17985 27 12 H 1S 0.04134 0.00849 0.00709 0.00187 0.02127 28 13 H 1S -0.00717 -0.09699 0.01197 0.07276 -0.01735 29 14 C 1S 0.05732 -0.04478 -0.08131 -0.01830 -0.04926 30 1PX -0.46773 0.03784 0.47978 -0.02980 0.34798 31 1PY -0.15994 0.03913 0.14473 0.00656 0.09824 32 1PZ -0.26465 -0.04109 0.28371 -0.02124 0.17993 33 15 H 1S 0.00610 -0.09713 0.01212 -0.07276 0.01737 34 16 H 1S -0.04132 0.00897 0.00708 -0.00183 -0.02132 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 -0.01087 0.00310 -0.20500 -0.02669 -0.01612 2 1PX -0.00025 0.01144 -0.06957 0.17160 -0.00050 3 1PY 0.02359 0.00180 0.62765 -0.01606 -0.01625 4 1PZ -0.00050 -0.00453 -0.02268 -0.39952 0.04778 5 2 H 1S -0.00329 -0.00744 -0.16347 -0.36711 0.06339 6 3 H 1S -0.00909 0.00540 -0.16896 0.41103 -0.02807 7 4 C 1S 0.01088 0.00308 0.20540 -0.02322 -0.01623 8 1PX 0.00025 0.01142 0.06677 0.17265 -0.00055 9 1PY 0.02358 -0.00191 0.62730 0.02656 0.01612 10 1PZ 0.00049 -0.00453 0.02924 -0.39909 0.04774 11 5 H 1S 0.00906 0.00535 0.16196 0.41382 -0.02805 12 6 H 1S 0.00329 -0.00748 0.16972 -0.36424 0.06336 13 7 C 1S -0.14325 0.07226 0.00607 0.02416 0.24279 14 1PX -0.05722 -0.29673 -0.00665 -0.00125 -0.07276 15 1PY 0.56934 0.06195 -0.03715 0.01695 0.15076 16 1PZ 0.04763 0.29503 -0.00634 0.00454 0.06999 17 8 H 1S -0.11067 0.31074 0.01469 -0.02066 -0.16631 18 9 C 1S 0.14346 0.07212 -0.00643 0.02409 0.24131 19 1PX 0.05703 -0.29673 0.00660 -0.00111 -0.07164 20 1PY 0.56917 -0.06268 -0.03689 -0.01756 -0.15073 21 1PZ -0.04707 0.29530 0.00632 0.00464 0.06922 22 10 H 1S 0.11095 0.31067 -0.01431 -0.02094 -0.16620 23 11 C 1S 0.03945 -0.14406 -0.02907 -0.01895 -0.14484 24 1PX 0.12988 -0.22030 -0.00101 -0.00922 -0.10891 25 1PY 0.22582 -0.08954 0.00222 -0.04003 -0.40390 26 1PZ -0.02683 0.31196 -0.00537 -0.01840 -0.08068 27 12 H 1S 0.24692 0.04536 0.02678 -0.02805 -0.29861 28 13 H 1S -0.07528 -0.20583 0.01926 0.03887 0.28646 29 14 C 1S -0.03968 -0.14399 0.02931 -0.01844 -0.14574 30 1PX -0.13028 -0.22015 0.00112 -0.00921 -0.10990 31 1PY 0.22597 0.08919 0.00165 0.04004 0.40400 32 1PZ 0.02721 0.31183 0.00567 -0.01826 -0.07916 33 15 H 1S 0.07504 -0.20586 -0.01983 0.03849 0.28552 34 16 H 1S -0.24686 0.04566 -0.02636 -0.02850 -0.29789 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.00712 -0.08901 0.09910 -0.47071 -0.02663 2 1PX -0.01921 0.03852 -0.02250 0.13199 -0.00501 3 1PY -0.00769 0.02376 0.06794 0.03108 0.04032 4 1PZ -0.00266 -0.01455 -0.01958 -0.06229 0.02917 5 2 H 1S -0.00428 0.03597 -0.10346 0.25302 0.01877 6 3 H 1S -0.00318 0.07171 -0.07817 0.40764 -0.02340 7 4 C 1S -0.00721 0.08900 0.09933 0.47084 0.02680 8 1PX 0.01921 -0.03848 -0.02249 -0.13193 0.00499 9 1PY -0.00761 0.02378 -0.06791 0.03102 0.04018 10 1PZ 0.00286 0.01452 -0.01961 0.06230 -0.02921 11 5 H 1S 0.00310 -0.07167 -0.07826 -0.40777 0.02325 12 6 H 1S 0.00457 -0.03598 -0.10365 -0.25313 -0.01894 13 7 C 1S -0.35190 0.34010 -0.00628 -0.07373 -0.15115 14 1PX 0.24852 0.13173 0.05837 -0.04255 0.07873 15 1PY -0.03075 -0.05535 -0.03331 -0.00460 0.28460 16 1PZ -0.17366 -0.15568 -0.08052 0.07035 -0.10166 17 8 H 1S 0.04802 -0.39972 -0.05175 0.11414 -0.11055 18 9 C 1S 0.35294 -0.34010 -0.00638 0.07392 0.15154 19 1PX -0.24870 -0.13178 0.05828 0.04254 -0.07848 20 1PY -0.03140 -0.05534 0.03314 -0.00476 0.28429 21 1PZ 0.17402 0.15567 -0.08054 -0.07037 0.10155 22 10 H 1S -0.04875 0.39973 -0.05171 -0.11434 0.10998 23 11 C 1S -0.21374 0.16673 0.39964 0.00820 0.18668 24 1PX -0.23214 -0.01939 -0.04582 0.01072 -0.05094 25 1PY -0.03973 0.11573 -0.14251 -0.01540 -0.36970 26 1PZ 0.34115 0.15131 0.14485 0.01118 -0.00772 27 12 H 1S 0.14787 0.00145 -0.38424 -0.00009 -0.43425 28 13 H 1S -0.20063 -0.31414 -0.32131 0.00314 -0.02483 29 14 C 1S 0.21303 -0.16688 0.39974 -0.00844 -0.18659 30 1PX 0.23182 0.01947 -0.04582 -0.01078 0.05075 31 1PY -0.03796 0.11581 0.14273 -0.01548 -0.36982 32 1PZ -0.34155 -0.15144 0.14472 -0.01115 0.00804 33 15 H 1S 0.20199 0.31439 -0.32117 -0.00303 0.02445 34 16 H 1S -0.14908 -0.00141 -0.38453 0.00031 0.43432 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.04522 0.09974 -0.36154 0.06473 2 1PX 0.00383 0.16505 0.04873 0.01035 3 1PY -0.03320 -0.01119 -0.27274 0.01617 4 1PZ 0.00743 -0.45003 0.05733 0.00118 5 2 H 1S 0.04569 -0.41811 0.38347 -0.05661 6 3 H 1S 0.04097 0.27817 0.32550 -0.05595 7 4 C 1S -0.04495 -0.11528 -0.35669 -0.06477 8 1PX 0.00372 -0.16278 0.05578 -0.01034 9 1PY 0.03323 0.00081 0.27299 0.01620 10 1PZ 0.00752 0.45214 0.03766 -0.00119 11 5 H 1S 0.04068 -0.26386 0.33711 0.05599 12 6 H 1S 0.04561 0.43434 0.36488 0.05664 13 7 C 1S -0.29828 -0.01224 0.01783 -0.06288 14 1PX -0.06807 0.01113 0.03831 -0.19808 15 1PY -0.24313 0.02406 0.01446 -0.05210 16 1PZ 0.12812 -0.01459 -0.02835 0.26131 17 8 H 1S 0.39626 -0.01206 -0.05109 0.28392 18 9 C 1S -0.29800 0.01308 0.01730 0.06271 19 1PX -0.06819 -0.00942 0.03874 0.19797 20 1PY 0.24366 0.02335 -0.01545 -0.05195 21 1PZ 0.12836 0.01331 -0.02895 -0.26128 22 10 H 1S 0.39646 0.00971 -0.05154 -0.28368 23 11 C 1S 0.09237 0.00114 0.10175 0.31169 24 1PX 0.12657 -0.00567 -0.04608 -0.02341 25 1PY -0.14354 -0.02415 0.01177 0.08958 26 1PZ -0.22886 -0.00912 0.05715 0.17355 27 12 H 1S -0.19946 -0.02578 -0.06115 -0.10422 28 13 H 1S 0.17221 0.01306 -0.12870 -0.38432 29 14 C 1S 0.09229 0.00335 0.10167 -0.31163 30 1PX 0.12663 0.00361 -0.04628 0.02347 31 1PY 0.14305 -0.02463 -0.01077 0.08967 32 1PZ -0.22867 0.01169 0.05667 -0.17364 33 15 H 1S 0.17198 -0.01875 -0.12799 0.38437 34 16 H 1S -0.19897 0.02305 -0.06215 0.10412 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01109 1.02286 3 1PY 0.05838 -0.00966 1.02275 4 1PZ -0.00608 -0.03901 -0.00813 1.11572 5 2 H 1S 0.55446 0.14429 0.39640 -0.69519 0.85615 6 3 H 1S 0.55471 -0.38381 0.39870 0.59514 -0.01059 7 4 C 1S 0.30557 0.07390 -0.49433 0.03034 -0.00745 8 1PX 0.07406 0.66170 0.05169 0.22467 -0.01686 9 1PY 0.49431 -0.05186 -0.64643 -0.01997 -0.01203 10 1PZ 0.03018 0.22462 0.02023 0.19345 0.00265 11 5 H 1S -0.00971 -0.01900 0.01501 -0.01896 0.07692 12 6 H 1S -0.00745 -0.01683 0.01203 0.00265 -0.02616 13 7 C 1S -0.00181 -0.00221 -0.00067 0.00571 0.00072 14 1PX 0.02101 -0.00767 0.02387 0.00273 0.02822 15 1PY 0.00429 0.00048 0.00598 0.00784 0.00428 16 1PZ 0.02368 -0.01321 0.02096 0.00326 0.02079 17 8 H 1S 0.00421 0.02531 0.00142 0.00860 0.00669 18 9 C 1S -0.00626 -0.01334 -0.00013 -0.00549 0.00161 19 1PX 0.03933 0.21615 0.02932 0.08626 -0.00248 20 1PY -0.00580 -0.02327 -0.00580 -0.01112 -0.00098 21 1PZ 0.02948 0.17251 0.02462 0.06738 -0.00104 22 10 H 1S 0.00347 0.00331 0.00007 0.00161 0.00308 23 11 C 1S -0.00427 -0.03244 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0.00578 0.02316 -0.00577 0.01107 16 1PZ 0.03355 0.02949 0.17264 -0.02463 0.06741 17 8 H 1S 0.00014 0.00346 0.00329 -0.00007 0.00160 18 9 C 1S 0.00204 -0.00181 -0.00221 0.00069 0.00571 19 1PX -0.00865 0.02101 -0.00770 -0.02389 0.00272 20 1PY 0.00212 -0.00430 -0.00049 0.00599 -0.00784 21 1PZ -0.00719 0.02366 -0.01323 -0.02095 0.00324 22 10 H 1S 0.00248 0.00421 0.02533 -0.00143 0.00861 23 11 C 1S 0.00897 0.01372 0.13452 -0.01943 0.04801 24 1PX -0.03442 -0.10898 -0.39986 0.08580 -0.17375 25 1PY 0.01419 0.04826 0.14913 -0.01735 0.05796 26 1PZ -0.02080 -0.06666 -0.22191 0.04989 -0.09420 27 12 H 1S -0.00197 -0.00498 -0.00257 -0.00106 -0.00024 28 13 H 1S 0.00584 0.00531 0.02224 0.00135 0.01234 29 14 C 1S -0.00044 -0.00427 -0.03244 0.00092 -0.01398 30 1PX -0.02491 -0.00869 0.00864 0.02250 0.00303 31 1PY -0.00040 0.00408 0.00736 0.01018 0.00281 32 1PZ -0.01253 -0.01255 -0.01818 0.01456 -0.00979 33 15 H 1S 0.00608 -0.00851 -0.05384 0.00734 -0.01923 34 16 H 1S 0.00681 0.00903 -0.00543 0.01366 -0.00214 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01060 0.85614 13 7 C 1S 0.00203 0.00161 1.10058 14 1PX -0.00865 -0.00247 0.05281 1.00957 15 1PY -0.00212 0.00098 0.02901 0.02692 0.99309 16 1PZ -0.00719 -0.00103 -0.03457 -0.00522 -0.02305 17 8 H 1S 0.00247 0.00308 0.56722 0.42567 0.38004 18 9 C 1S 0.00801 0.00071 0.28489 0.01646 -0.48759 19 1PX 0.03160 0.02824 0.01668 0.36976 -0.01378 20 1PY -0.00796 -0.00430 0.48754 0.01338 -0.64805 21 1PZ 0.03351 0.02079 0.03101 0.24241 -0.01674 22 10 H 1S 0.00015 0.00669 -0.01954 -0.00765 0.01995 23 11 C 1S -0.00043 0.00667 -0.00276 -0.00707 0.00749 24 1PX -0.02490 -0.01390 -0.00241 0.00221 0.02565 25 1PY 0.00040 0.00271 -0.01312 -0.01873 0.01554 26 1PZ -0.01252 -0.01080 -0.00891 -0.01478 -0.00070 27 12 H 1S 0.00681 0.00619 0.04892 0.00307 -0.06705 28 13 H 1S 0.00610 0.00105 -0.01653 -0.03881 0.01709 29 14 C 1S 0.00897 0.00882 0.29851 -0.36414 0.23883 30 1PX -0.03438 -0.03341 0.33410 0.19616 0.30656 31 1PY -0.01417 -0.01342 -0.25608 0.34415 -0.06653 32 1PZ -0.02079 -0.01842 -0.27030 0.51657 -0.18079 33 15 H 1S 0.00585 0.00253 0.00167 0.02994 -0.00607 34 16 H 1S -0.00197 -0.00233 -0.01342 0.01603 -0.00251 16 17 18 19 20 16 1PZ 1.05072 17 8 H 1S -0.56401 0.86249 18 9 C 1S 0.03080 -0.01954 1.10057 19 1PX 0.24252 -0.00766 0.05274 1.00953 20 1PY 0.01636 -0.01993 -0.02898 -0.02693 0.99308 21 1PZ 0.31154 -0.01001 -0.03464 -0.00525 0.02303 22 10 H 1S -0.01000 -0.01510 0.56719 0.42550 -0.38001 23 11 C 1S -0.01580 0.03982 0.29854 -0.36408 -0.23885 24 1PX -0.02079 0.05910 0.33393 0.19650 -0.30673 25 1PY -0.00113 0.02668 0.25617 -0.34422 -0.06653 26 1PZ -0.01489 -0.02002 -0.27041 0.51652 0.18073 27 12 H 1S 0.00970 -0.01274 -0.01343 0.01604 0.00251 28 13 H 1S -0.03441 0.00759 0.00167 0.02994 0.00607 29 14 C 1S 0.25165 -0.01270 -0.00276 -0.00709 -0.00747 30 1PX 0.62771 -0.01422 -0.00241 0.00221 -0.02567 31 1PY -0.12762 0.00702 0.01311 0.01878 0.01551 32 1PZ 0.07701 0.02012 -0.00890 -0.01475 0.00068 33 15 H 1S 0.00071 0.07757 -0.01652 -0.03883 -0.01706 34 16 H 1S -0.00266 -0.01991 0.04892 0.00311 0.06704 21 22 23 24 25 21 1PZ 1.05068 22 10 H 1S -0.56418 0.86250 23 11 C 1S 0.25175 -0.01270 1.12398 24 1PX 0.62759 -0.01417 -0.03119 0.98523 25 1PY 0.12771 -0.00703 -0.03050 -0.00292 1.08811 26 1PZ 0.07677 0.02013 0.03544 -0.02436 0.04794 27 12 H 1S -0.00266 -0.01991 0.55288 -0.07283 -0.80670 28 13 H 1S 0.00070 0.07758 0.55217 -0.24667 0.30640 29 14 C 1S -0.01580 0.03981 -0.03375 0.04142 -0.02947 30 1PX -0.02081 0.05914 0.04136 -0.22931 0.07225 31 1PY 0.00114 -0.02667 0.02945 -0.07229 0.02697 32 1PZ -0.01488 -0.01998 0.01850 -0.12801 0.04461 33 15 H 1S -0.03441 0.00759 0.00453 -0.00087 0.01641 34 16 H 1S 0.00974 -0.01274 0.01342 -0.01323 0.00996 26 27 28 29 30 26 1PZ 1.07118 27 12 H 1S -0.10575 0.86533 28 13 H 1S 0.70780 -0.00635 0.85079 29 14 C 1S 0.01851 0.01342 0.00452 1.12398 30 1PX -0.12788 -0.01322 -0.00086 -0.03121 0.98516 31 1PY -0.04459 -0.00995 -0.01640 0.03048 0.00294 32 1PZ -0.11506 -0.00218 0.00241 0.03545 -0.02441 33 15 H 1S 0.00241 0.00060 0.04881 0.55219 -0.24680 34 16 H 1S -0.00218 0.00219 0.00060 0.55286 -0.07278 31 32 33 34 31 1PY 1.08812 32 1PZ -0.04792 1.07112 33 15 H 1S -0.30650 0.70770 0.85080 34 16 H 1S 0.80674 -0.10565 -0.00636 0.86535 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02286 3 1PY 0.00000 0.00000 1.02275 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85615 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S 0.00000 1.11902 8 1PX 0.00000 0.00000 1.02281 9 1PY 0.00000 0.00000 0.00000 1.02275 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.10058 14 1PX 0.00000 0.00000 0.00000 1.00957 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99309 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05072 17 8 H 1S 0.00000 0.86249 18 9 C 1S 0.00000 0.00000 1.10057 19 1PX 0.00000 0.00000 0.00000 1.00953 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99308 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05068 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98523 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07118 27 12 H 1S 0.00000 0.86533 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98516 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08812 32 1PZ 0.00000 1.07112 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.86535 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02286 3 1PY 1.02275 4 1PZ 1.11572 5 2 H 1S 0.85615 6 3 H 1S 0.86255 7 4 C 1S 1.11902 8 1PX 1.02281 9 1PY 1.02275 10 1PZ 1.11572 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10058 14 1PX 1.00957 15 1PY 0.99309 16 1PZ 1.05072 17 8 H 1S 0.86249 18 9 C 1S 1.10057 19 1PX 1.00953 20 1PY 0.99308 21 1PZ 1.05068 22 10 H 1S 0.86250 23 11 C 1S 1.12398 24 1PX 0.98523 25 1PY 1.08811 26 1PZ 1.07118 27 12 H 1S 0.86533 28 13 H 1S 0.85079 29 14 C 1S 1.12398 30 1PX 0.98516 31 1PY 1.08812 32 1PZ 1.07112 33 15 H 1S 0.85080 34 16 H 1S 0.86535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280342 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280294 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862553 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153964 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862493 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153861 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862505 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268493 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865334 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850794 0.000000 0.000000 0.000000 14 C 0.000000 4.268381 0.000000 0.000000 15 H 0.000000 0.000000 0.850797 0.000000 16 H 0.000000 0.000000 0.000000 0.865347 Mulliken charges: 1 1 C -0.280342 2 H 0.143854 3 H 0.137448 4 C -0.280294 5 H 0.137447 6 H 0.143856 7 C -0.153964 8 H 0.137507 9 C -0.153861 10 H 0.137495 11 C -0.268493 12 H 0.134666 13 H 0.149206 14 C -0.268381 15 H 0.149203 16 H 0.134653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000960 4 C 0.001009 7 C -0.016457 9 C -0.016366 11 C 0.015379 14 C 0.015474 APT charges: 1 1 C -0.303814 2 H 0.135709 3 H 0.150694 4 C -0.303683 5 H 0.150678 6 H 0.135708 7 C -0.194492 8 H 0.154304 9 C -0.194240 10 H 0.154243 11 C -0.219859 12 H 0.154926 13 H 0.122242 14 C -0.219615 15 H 0.122207 16 H 0.154918 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017411 4 C -0.017297 7 C -0.040188 9 C -0.039997 11 C 0.057310 14 C 0.057509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0001 Z= 0.1478 Tot= 0.5516 N-N= 1.440451506954D+02 E-N=-2.461405527623D+02 KE=-2.102696463362D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057634 -1.075182 2 O -0.952664 -0.971431 3 O -0.926206 -0.941253 4 O -0.805961 -0.818322 5 O -0.751841 -0.777569 6 O -0.656485 -0.680194 7 O -0.619253 -0.613082 8 O -0.588253 -0.586488 9 O -0.530472 -0.499589 10 O -0.512339 -0.489804 11 O -0.501751 -0.505164 12 O -0.462289 -0.453825 13 O -0.461054 -0.480584 14 O -0.440207 -0.447693 15 O -0.429254 -0.457714 16 O -0.327541 -0.360857 17 O -0.325328 -0.354731 18 V 0.017317 -0.260074 19 V 0.030662 -0.254567 20 V 0.098257 -0.218331 21 V 0.184945 -0.168036 22 V 0.193662 -0.188116 23 V 0.209695 -0.151709 24 V 0.210099 -0.237056 25 V 0.216293 -0.211608 26 V 0.218224 -0.178911 27 V 0.224919 -0.243687 28 V 0.229014 -0.244551 29 V 0.234954 -0.245864 30 V 0.238250 -0.189025 31 V 0.239726 -0.207085 32 V 0.244455 -0.201757 33 V 0.244615 -0.228595 34 V 0.249276 -0.209635 Total kinetic energy from orbitals=-2.102696463362D+01 Exact polarizability: 62.768 0.002 67.158 -6.713 -0.001 33.559 Approx polarizability: 52.484 0.004 60.153 -7.641 -0.001 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.8132 -0.6263 -0.1325 -0.0064 2.4913 4.7049 Low frequencies --- 5.7336 145.1664 200.5178 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5129650 4.9014583 3.6312145 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 -- -948.8132 145.1664 200.5178 Red. masses -- 6.8309 2.0456 4.7261 Frc consts -- 3.6232 0.0254 0.1120 IR Inten -- 15.7288 0.5783 2.1963 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 2 1 -0.19 -0.05 -0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 3 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 4 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 5 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 6 1 -0.19 0.05 -0.08 0.20 0.21 -0.30 0.17 0.30 -0.09 7 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 8 1 0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 9 6 0.03 0.11 -0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 10 1 0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 11 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 12 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 13 1 0.25 -0.07 0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 14 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 15 1 0.25 0.07 0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 16 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 4 5 6 A A A Frequencies -- 272.3315 355.0650 406.8884 Red. masses -- 2.6564 2.7485 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4118 0.6346 1.2563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 2 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 3 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 5 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 6 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 7 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 8 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 9 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 10 1 0.33 0.04 0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 11 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 12 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 13 1 -0.13 -0.22 -0.14 -0.02 0.47 -0.07 0.29 0.02 0.13 14 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 15 1 -0.12 0.22 -0.14 -0.02 -0.47 -0.07 -0.28 0.02 -0.13 16 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.4426 592.4188 661.9983 Red. masses -- 3.6312 2.3565 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5565 3.2331 5.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 -0.05 0.11 -0.04 0.01 0.00 0.47 -0.08 0.08 3 1 0.29 -0.06 0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 4 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 6 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 0.47 0.08 0.08 7 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 8 1 0.25 0.07 0.22 0.22 0.05 -0.08 0.03 0.00 0.01 9 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 10 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 0.03 0.00 0.01 11 6 0.09 0.02 0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 12 1 0.09 0.02 0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 13 1 0.01 0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 14 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 15 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 16 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 10 11 12 A A A Frequencies -- 712.9433 796.7839 863.1827 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7699 0.0022 9.0527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 2 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 3 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 4 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 5 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 6 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 7 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 8 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 9 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 10 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 11 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 12 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 14 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 15 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 16 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9112 924.2085 927.0198 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6031 0.5705 0.5399 IR Inten -- 8.9235 26.7532 0.8790 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 0.05 2 1 0.24 -0.01 0.07 0.10 0.02 0.03 0.46 0.02 0.13 3 1 0.21 0.03 0.10 0.07 -0.02 0.05 -0.45 -0.02 -0.25 4 6 0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 -0.05 5 1 0.21 -0.03 0.10 0.07 0.02 0.05 0.45 -0.02 0.25 6 1 0.24 0.01 0.07 0.09 -0.02 0.03 -0.46 0.02 -0.13 7 6 0.01 0.04 0.04 -0.04 0.02 -0.04 0.01 0.00 -0.01 8 1 -0.20 -0.06 -0.19 0.33 0.02 0.27 0.00 -0.02 -0.03 9 6 0.01 -0.04 0.04 -0.04 -0.02 -0.04 -0.01 0.00 0.01 10 1 -0.20 0.06 -0.19 0.33 -0.02 0.27 0.00 -0.02 0.03 11 6 -0.03 -0.01 -0.05 0.01 -0.04 0.01 0.00 0.00 0.00 12 1 -0.32 0.02 0.06 -0.45 0.03 -0.02 -0.01 0.00 0.02 13 1 -0.27 0.26 -0.21 0.27 0.11 0.05 0.04 0.01 0.02 14 6 -0.03 0.01 -0.05 0.01 0.04 0.01 0.00 0.00 0.00 15 1 -0.27 -0.26 -0.21 0.27 -0.11 0.05 -0.05 0.01 -0.02 16 1 -0.32 -0.02 0.06 -0.45 -0.03 -0.03 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 954.6981 973.5351 1035.6019 Red. masses -- 1.3243 1.4212 1.1317 Frc consts -- 0.7112 0.7936 0.7151 IR Inten -- 5.4645 2.0755 0.7614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 2 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 3 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 4 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 6 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 7 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 8 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 9 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 10 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 11 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 12 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.20 0.08 -0.27 13 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 14 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 15 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 16 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 19 20 21 A A A Frequencies -- 1047.8535 1092.2735 1092.6533 Red. masses -- 1.4828 1.2134 1.3314 Frc consts -- 0.9592 0.8530 0.9366 IR Inten -- 10.1479 111.3545 2.0859 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 2 1 -0.20 -0.04 -0.05 0.36 0.08 0.11 0.36 0.01 0.07 3 1 -0.13 -0.02 -0.08 0.30 0.07 0.15 0.27 0.09 0.14 4 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.09 -0.01 0.02 5 1 0.13 -0.02 0.08 0.31 -0.08 0.16 -0.26 0.09 -0.13 6 1 0.20 -0.04 0.05 0.37 -0.08 0.11 -0.33 0.01 -0.07 7 6 0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 0.02 0.00 8 1 0.04 0.20 0.06 0.00 -0.06 0.00 0.00 0.08 0.04 9 6 -0.01 0.06 0.07 0.00 0.02 0.02 -0.01 0.02 0.00 10 1 -0.04 0.20 -0.06 0.00 0.06 0.00 0.00 0.08 -0.04 11 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 0.06 -0.03 0.04 12 1 -0.39 -0.05 0.28 0.26 -0.04 0.15 -0.31 0.03 -0.09 13 1 0.15 0.31 -0.10 0.34 -0.05 0.12 -0.31 0.13 -0.15 14 6 0.01 -0.10 0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 15 1 -0.15 0.31 0.10 0.32 0.05 0.11 0.33 0.14 0.15 16 1 0.39 -0.05 -0.28 0.25 0.04 0.15 0.33 0.03 0.10 22 23 24 A A A Frequencies -- 1132.4293 1176.4433 1247.8340 Red. masses -- 1.4926 1.2993 1.1550 Frc consts -- 1.1278 1.0595 1.0596 IR Inten -- 0.3245 3.2331 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 3 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 6 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 7 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 8 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 9 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 10 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 11 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 12 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 13 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 14 6 0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 15 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 16 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 25 26 27 A A A Frequencies -- 1298.0668 1306.1320 1324.1682 Red. masses -- 1.1637 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1821 0.3242 23.8787 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 -0.02 0.01 0.00 -0.11 0.44 0.22 -0.15 0.41 0.26 3 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 0.07 0.39 -0.28 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 -0.07 0.39 0.28 6 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 0.15 0.41 -0.26 7 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 -0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 9 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 11 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 0.16 0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 13 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 -0.01 0.02 -0.01 14 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 0.01 0.02 0.01 16 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2321 1388.6700 1443.9116 Red. masses -- 1.1035 2.1688 3.8994 Frc consts -- 1.1471 2.4642 4.7900 IR Inten -- 9.6737 15.5440 1.3772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 2 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.06 -0.12 3 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 4 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 5 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 6 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 7 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 0.05 -0.21 -0.04 8 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 9 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 10 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 11 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 12 1 0.26 0.00 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 13 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 14 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 15 1 -0.15 0.44 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 16 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 31 32 33 A A A Frequencies -- 1605.8134 1609.6501 2704.6623 Red. masses -- 8.9504 7.0473 1.0872 Frc consts -- 13.5983 10.7581 4.6858 IR Inten -- 1.6003 0.1674 0.7407 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.01 0.01 0.01 0.01 0.02 0.00 -0.05 2 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 3 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 4 6 0.01 -0.39 0.01 -0.01 0.02 -0.01 -0.02 0.00 0.05 5 1 -0.11 0.00 0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 6 1 0.08 0.00 -0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 7 6 -0.15 0.35 0.13 -0.25 0.20 0.23 0.00 0.00 0.00 8 1 0.01 0.02 0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 9 6 -0.14 -0.34 0.12 0.25 0.21 -0.24 0.00 0.00 0.00 10 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 11 6 0.12 0.14 -0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 12 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 13 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 14 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 15 1 0.12 0.14 -0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 16 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 34 35 36 A A A Frequencies -- 2708.7238 2711.7531 2735.7850 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4354 10.0140 86.9741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 2 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 3 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 5 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 6 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 7 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 9 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 11 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 12 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 13 1 -0.18 0.16 0.53 0.16 -0.16 -0.48 -0.01 0.01 0.03 14 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.01 0.00 15 1 -0.18 -0.16 0.52 -0.17 -0.16 0.49 -0.01 -0.01 0.03 16 1 0.05 -0.35 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0597 2758.4165 2762.5712 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7881 4.7203 4.7287 IR Inten -- 65.9036 90.7595 28.1751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.00 2 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 0.04 0.13 -0.21 3 1 0.01 -0.01 -0.02 0.19 -0.19 -0.28 -0.11 0.12 0.16 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 5 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 0.11 0.12 -0.16 6 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 -0.04 0.13 0.21 7 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 8 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 0.02 0.01 -0.02 9 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 10 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 -0.02 0.01 0.02 11 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 0.03 -0.02 12 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 -0.06 -0.50 -0.05 13 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 -0.10 0.13 0.32 14 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.03 0.02 15 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 0.10 0.13 -0.32 16 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 0.06 -0.50 0.05 40 41 42 A A A Frequencies -- 2763.7368 2771.6521 2774.1171 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7521 4.7721 IR Inten -- 118.1030 24.7855 140.8813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 2 1 0.03 0.10 -0.17 -0.04 -0.12 0.20 -0.07 -0.22 0.37 3 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 0.21 -0.22 -0.31 4 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 5 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 -0.21 -0.22 0.31 6 1 0.03 -0.10 -0.16 -0.04 0.12 0.20 0.07 -0.22 -0.37 7 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 9 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 -0.04 0.03 0.05 11 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 12 1 0.01 0.10 0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 13 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 14 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 15 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.19 16 1 0.01 -0.10 0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25587 466.82799 734.98122 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) 0.21112 0.18554 0.11784 Rotational constants (GHZ): 4.39906 3.86597 2.45549 1 imaginary frequencies ignored. Zero-point vibrational energy 339292.8 (Joules/Mol) 81.09292 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.86 288.50 391.82 510.86 585.42 (Kelvin) 672.54 852.36 952.47 1025.77 1146.39 1241.93 1291.89 1329.73 1333.77 1373.60 1400.70 1490.00 1507.63 1571.54 1572.08 1629.31 1692.64 1795.35 1867.63 1879.23 1905.18 1911.03 1997.98 2077.46 2310.40 2315.92 3891.40 3897.24 3901.60 3936.18 3959.60 3968.74 3974.72 3976.40 3987.78 3991.33 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249452 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.933 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129146D-45 -45.888919 -105.663141 Total V=0 0.356888D+14 13.552532 31.205858 Vib (Bot) 0.328998D-58 -58.482807 -134.661639 Vib (Bot) 1 0.139872D+01 0.145732 0.335560 Vib (Bot) 2 0.994205D+00 -0.002524 -0.005812 Vib (Bot) 3 0.708809D+00 -0.149471 -0.344169 Vib (Bot) 4 0.517906D+00 -0.285749 -0.657962 Vib (Bot) 5 0.435828D+00 -0.360685 -0.830509 Vib (Bot) 6 0.361621D+00 -0.441746 -1.017158 Vib (Bot) 7 0.254014D+00 -0.595142 -1.370365 Vib (V=0) 0.909168D+01 0.958644 2.207360 Vib (V=0) 1 0.198540D+01 0.297849 0.685823 Vib (V=0) 2 0.161285D+01 0.207595 0.478005 Vib (V=0) 3 0.136742D+01 0.135901 0.312923 Vib (V=0) 4 0.121988D+01 0.086317 0.198752 Vib (V=0) 5 0.116328D+01 0.065686 0.151247 Vib (V=0) 6 0.111707D+01 0.048079 0.110705 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134304D+06 5.128090 11.807864 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005022 0.000019739 0.000024482 2 1 -0.000009970 -0.000000885 -0.000000845 3 1 -0.000004926 -0.000001831 -0.000005116 4 6 -0.000010888 -0.000025468 -0.000003317 5 1 0.000004294 -0.000000144 -0.000004670 6 1 0.000002693 -0.000000051 0.000003383 7 6 0.000035205 0.000047097 -0.000001137 8 1 0.000015884 -0.000008524 0.000006393 9 6 -0.000024040 -0.000011460 0.000026351 10 1 0.000005837 0.000005590 -0.000002506 11 6 0.000004148 -0.000019752 -0.000014291 12 1 0.000003857 -0.000002355 -0.000000178 13 1 0.000004452 0.000001321 -0.000004317 14 6 -0.000030186 -0.000007300 -0.000032145 15 1 0.000009528 0.000003178 -0.000002089 16 1 -0.000000865 0.000000845 0.000010002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047097 RMS 0.000014565 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038997 RMS 0.000011451 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 --- -0.43085 0.00307 0.01096 0.01112 0.01795 Eigenvalues --- 0.02012 0.02663 0.02920 0.03337 0.03570 Eigenvalues --- 0.04012 0.04124 0.04225 0.04965 0.05824 Eigenvalues --- 0.07336 0.07602 0.08612 0.09278 0.10521 Eigenvalues --- 0.11050 0.11278 0.11528 0.12837 0.14567 Eigenvalues --- 0.22761 0.24303 0.25896 0.25983 0.26373 Eigenvalues --- 0.26601 0.26968 0.27405 0.27521 0.27832 Eigenvalues --- 0.28857 0.29560 0.42538 0.57631 0.64841 Eigenvalues --- 0.76639 0.94429 Eigenvectors required to have negative eigenvalues: R4 R3 R11 R8 A19 1 0.47243 -0.30742 -0.26637 0.25723 0.24049 A12 A21 D23 D27 R9 1 0.21674 -0.20828 -0.20652 0.19665 -0.16717 Angle between quadratic step and forces= 65.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024831 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R2 2.04623 -0.00001 0.00000 -0.00004 -0.00004 2.04619 R3 2.61119 -0.00002 0.00000 -0.00004 -0.00004 2.61114 R4 3.99621 -0.00003 0.00000 0.00006 0.00006 3.99626 R5 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R6 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R7 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R8 2.66663 -0.00002 0.00000 -0.00003 -0.00003 2.66661 R9 2.60745 -0.00004 0.00000 -0.00007 -0.00007 2.60738 R10 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R11 2.60740 -0.00002 0.00000 -0.00002 -0.00002 2.60738 R12 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R13 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R14 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R15 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 A1 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A2 2.10580 0.00000 0.00000 -0.00006 -0.00006 2.10574 A3 1.57233 0.00000 0.00000 -0.00024 -0.00024 1.57209 A4 2.11003 0.00000 0.00000 0.00010 0.00010 2.11013 A5 1.56395 0.00000 0.00000 0.00006 0.00006 1.56401 A6 1.91787 -0.00001 0.00000 0.00003 0.00003 1.91790 A7 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A8 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A9 1.99331 0.00000 0.00000 -0.00006 -0.00006 1.99325 A10 2.06532 0.00002 0.00000 0.00013 0.00013 2.06545 A11 2.09704 -0.00001 0.00000 -0.00019 -0.00019 2.09686 A12 2.10675 -0.00001 0.00000 0.00009 0.00009 2.10684 A13 2.06537 0.00002 0.00000 0.00008 0.00008 2.06545 A14 2.10697 -0.00003 0.00000 -0.00013 -0.00013 2.10684 A15 2.09686 0.00001 0.00000 0.00000 0.00000 2.09686 A16 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A17 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A18 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A19 1.74417 -0.00003 0.00000 -0.00016 -0.00016 1.74401 A20 1.52548 0.00000 0.00000 -0.00011 -0.00011 1.52537 A21 1.78124 0.00002 0.00000 0.00010 0.00010 1.78134 A22 2.12514 0.00000 0.00000 0.00007 0.00007 2.12521 A23 2.11101 0.00001 0.00000 0.00011 0.00011 2.11113 A24 1.97873 -0.00001 0.00000 -0.00012 -0.00012 1.97862 D1 -2.71442 0.00000 0.00000 0.00013 0.00013 -2.71429 D2 0.00005 -0.00001 0.00000 -0.00005 -0.00005 0.00000 D3 -0.00031 0.00001 0.00000 0.00031 0.00031 0.00000 D4 2.71416 0.00000 0.00000 0.00013 0.00013 2.71429 D5 1.77997 0.00001 0.00000 0.00045 0.00045 1.78043 D6 -1.78874 0.00000 0.00000 0.00027 0.00027 -1.78847 D7 -1.23542 0.00000 0.00000 -0.00007 -0.00007 -1.23549 D8 2.92190 0.00000 0.00000 -0.00011 -0.00011 2.92179 D9 0.94351 0.00000 0.00000 0.00003 0.00003 0.94354 D10 3.05455 0.00000 0.00000 -0.00010 -0.00010 3.05445 D11 0.92868 0.00000 0.00000 -0.00014 -0.00014 0.92854 D12 -1.04970 0.00000 0.00000 -0.00001 -0.00001 -1.04971 D13 0.90906 0.00000 0.00000 -0.00024 -0.00024 0.90882 D14 -1.21681 -0.00001 0.00000 -0.00028 -0.00028 -1.21709 D15 3.08799 0.00000 0.00000 -0.00014 -0.00014 3.08785 D16 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D17 -2.96301 0.00002 0.00000 0.00039 0.00039 -2.96261 D18 2.96238 0.00000 0.00000 0.00023 0.00023 2.96261 D19 -0.00057 0.00002 0.00000 0.00057 0.00057 0.00000 D20 1.91883 0.00001 0.00000 -0.00012 -0.00012 1.91871 D21 -2.73919 -0.00001 0.00000 -0.00034 -0.00034 -2.73953 D22 -0.01201 0.00001 0.00000 -0.00018 -0.00018 -0.01219 D23 -1.04036 0.00001 0.00000 -0.00033 -0.00033 -1.04069 D24 0.58480 -0.00001 0.00000 -0.00055 -0.00055 0.58425 D25 -2.97120 0.00000 0.00000 -0.00039 -0.00039 -2.97159 D26 2.97175 -0.00001 0.00000 -0.00015 -0.00015 2.97159 D27 -0.58411 0.00000 0.00000 -0.00014 -0.00014 -0.58425 D28 0.01201 0.00000 0.00000 0.00018 0.00018 0.01219 D29 2.73933 0.00001 0.00000 0.00020 0.00020 2.73953 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000773 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-2.889749D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(7,9) 1.4111 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3798 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3798 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0855 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2029 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6535 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.0879 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.896 -DE/DX = 0.0 ! ! A5 A(3,1,14) 89.6077 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.886 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9018 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6498 -DE/DX = 0.0 ! ! A9 A(5,4,6) 114.2081 -DE/DX = 0.0 ! ! A10 A(8,7,9) 118.3343 -DE/DX = 0.0 ! ! A11 A(8,7,14) 120.1517 -DE/DX = 0.0 ! ! A12 A(9,7,14) 120.7081 -DE/DX = 0.0 ! ! A13 A(7,9,10) 118.3372 -DE/DX = 0.0 ! ! A14 A(7,9,11) 120.7207 -DE/DX = 0.0 ! ! A15 A(10,9,11) 120.1411 -DE/DX = 0.0 ! ! A16 A(9,11,12) 120.9581 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.7638 -DE/DX = 0.0 ! ! A18 A(12,11,13) 113.3681 -DE/DX = 0.0 ! ! A19 A(1,14,7) 99.9337 -DE/DX = 0.0 ! ! A20 A(1,14,15) 87.4037 -DE/DX = 0.0 ! ! A21 A(1,14,16) 102.0575 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.7614 -DE/DX = 0.0 ! ! A23 A(7,14,16) 120.9522 -DE/DX = 0.0 ! ! A24 A(15,14,16) 113.3731 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5248 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0031 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.018 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 155.5099 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 101.985 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -102.487 -DE/DX = 0.0 ! ! D7 D(2,1,14,7) -70.7844 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 167.4125 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 54.0593 -DE/DX = 0.0 ! ! D10 D(3,1,14,7) 175.0127 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 53.2096 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -60.1435 -DE/DX = 0.0 ! ! D13 D(4,1,14,7) 52.0852 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -69.7179 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 176.929 -DE/DX = 0.0 ! ! D16 D(8,7,9,10) -0.003 -DE/DX = 0.0 ! ! D17 D(8,7,9,11) -169.7677 -DE/DX = 0.0 ! ! D18 D(14,7,9,10) 169.7321 -DE/DX = 0.0 ! ! D19 D(14,7,9,11) -0.0327 -DE/DX = 0.0 ! ! D20 D(8,7,14,1) 109.941 -DE/DX = 0.0 ! ! D21 D(8,7,14,15) -156.9442 -DE/DX = 0.0 ! ! D22 D(8,7,14,16) -0.6883 -DE/DX = 0.0 ! ! D23 D(9,7,14,1) -59.6081 -DE/DX = 0.0 ! ! D24 D(9,7,14,15) 33.5068 -DE/DX = 0.0 ! ! D25 D(9,7,14,16) -170.2373 -DE/DX = 0.0 ! ! D26 D(7,9,11,12) 170.2687 -DE/DX = 0.0 ! ! D27 D(7,9,11,13) -33.4671 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.6879 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 156.9522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C6H10|RWZ15|14-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.9135143257,-0.0033543128,-0.0083831441|H,-0.8 485101912,-0.5963195103,-0.9126767418|H,-0.2159505314,-0.2968875831,0. 7660426303|C,-1.4443671526,1.2720209462,-0.0388708517|H,-1.1743110803, 2.0048401452,0.7111232476|H,-1.8037808305,1.6985683049,-0.9675747329|C ,-3.4160026205,-1.0615528807,-0.0259410094|H,-3.7555105165,-1.78123244 03,-0.7703659888|C,-3.9580134746,0.2409392228,-0.0575995136|H,-4.69478 60301,0.4760464172,-0.8252476443|C,-3.4192993797,1.2475965579,0.717130 1997|H,-3.7252102657,2.2767688615,0.5837852635|H,-2.9900706647,1.04914 41663,1.6942751965|C,-2.3353630806,-1.3556549473,0.7800266003|H,-2.190 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:28:43 2017.