Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9000. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Exercise 1\2nd attempt\TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.22776 -0.75988 -0.29336 C 0.37639 -1.43757 0.51695 C 0.47565 1.41596 0.51473 C 1.27724 0.67976 -0.29463 H 1.78118 -1.27347 -1.07973 H 0.22923 -2.50579 0.42636 H 0.39989 2.49109 0.42102 H 1.86512 1.15255 -1.08165 H 0.06594 1.03696 1.44474 H -0.0023 -1.03024 1.44837 C -1.521 -0.63247 -0.2523 H -1.3202 -1.21157 -1.14513 H -1.99763 -1.19322 0.54177 C -1.47998 0.72291 -0.25339 H -1.91673 1.31337 0.54164 H -1.24082 1.28808 -1.1454 Add virtual bond connecting atoms C11 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H10 Dist= 4.37D+00. Add virtual bond connecting atoms H13 and H10 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.18D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3567 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4405 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0821 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0848 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3563 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0846 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.2124 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,14) 2.3178 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3145 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.1977 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.083 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.356 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0823 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4196 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.9346 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 116.921 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.9002 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 122.9758 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 98.6021 calculate D2E/DX2 analytically ! ! A7 A(6,2,10) 113.27 calculate D2E/DX2 analytically ! ! A8 A(6,2,11) 102.3975 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.9456 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 123.0413 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 98.3491 calculate D2E/DX2 analytically ! ! A12 A(7,3,9) 113.2704 calculate D2E/DX2 analytically ! ! A13 A(7,3,14) 102.6701 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 121.4423 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 116.9094 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 120.9364 calculate D2E/DX2 analytically ! ! A17 A(2,10,13) 86.2671 calculate D2E/DX2 analytically ! ! A18 A(2,11,12) 86.1394 calculate D2E/DX2 analytically ! ! A19 A(2,11,13) 86.1981 calculate D2E/DX2 analytically ! ! A20 A(2,11,14) 109.8758 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 113.0927 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.7731 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1629 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.885 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.1142 calculate D2E/DX2 analytically ! ! A26 A(3,14,11) 109.8506 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 86.0302 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 85.829 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.9178 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 69.9439 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 112.6776 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.1744 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.9441 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1748 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 171.0687 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -25.4841 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) 60.586 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 1.124 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 164.5712 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,11) -109.3587 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0513 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -170.3643 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 170.3818 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0338 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,13) 118.2196 calculate D2E/DX2 analytically ! ! D12 D(6,2,10,13) -77.0456 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) 70.3603 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -175.0793 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,14) -52.225 calculate D2E/DX2 analytically ! ! D16 D(6,2,11,12) -55.123 calculate D2E/DX2 analytically ! ! D17 D(6,2,11,13) 59.4374 calculate D2E/DX2 analytically ! ! D18 D(6,2,11,14) -177.7083 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,1) -170.9062 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,8) -0.8741 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,1) 25.1515 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,8) -164.8164 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,1) -60.2497 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,8) 109.7824 calculate D2E/DX2 analytically ! ! D25 D(4,3,14,11) 51.9569 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 174.8072 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) -70.569 calculate D2E/DX2 analytically ! ! D28 D(7,3,14,11) 177.4865 calculate D2E/DX2 analytically ! ! D29 D(7,3,14,15) -59.6632 calculate D2E/DX2 analytically ! ! D30 D(7,3,14,16) 54.9605 calculate D2E/DX2 analytically ! ! D31 D(2,10,11,13) 122.4003 calculate D2E/DX2 analytically ! ! D32 D(2,11,14,3) 0.13 calculate D2E/DX2 analytically ! ! D33 D(2,11,14,9) -26.071 calculate D2E/DX2 analytically ! ! D34 D(2,11,14,15) -97.9273 calculate D2E/DX2 analytically ! ! D35 D(2,11,14,16) 97.8292 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,3) 26.3396 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,9) 0.1386 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) -71.7177 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) 124.0387 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,3) -97.9511 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) -124.1521 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 163.9916 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.252 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,3) 98.3897 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) 72.1887 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.3324 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -163.9111 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227755 -0.759876 -0.293358 2 6 0 0.376391 -1.437570 0.516947 3 6 0 0.475646 1.415958 0.514727 4 6 0 1.277241 0.679759 -0.294633 5 1 0 1.781184 -1.273468 -1.079729 6 1 0 0.229225 -2.505792 0.426357 7 1 0 0.399888 2.491090 0.421023 8 1 0 1.865122 1.152548 -1.081652 9 1 0 0.065936 1.036955 1.444735 10 1 0 -0.002295 -1.030235 1.448371 11 6 0 -1.520997 -0.632471 -0.252295 12 1 0 -1.320201 -1.211569 -1.145127 13 1 0 -1.997628 -1.193224 0.541765 14 6 0 -1.479983 0.722907 -0.253385 15 1 0 -1.916728 1.313370 0.541639 16 1 0 -1.240824 1.288080 -1.145401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356718 0.000000 3 C 2.439861 2.855255 0.000000 4 C 1.440486 2.439933 1.356321 0.000000 5 H 1.090156 2.133014 3.388175 2.164585 0.000000 6 H 2.136182 1.082110 3.930478 3.430146 2.489075 7 H 3.429939 3.929901 1.081863 2.136079 4.281604 8 H 2.164488 3.388296 2.132711 1.090198 2.427468 9 H 2.756700 2.660911 1.084629 2.149477 3.827930 10 H 2.149357 1.084839 2.661575 2.756693 3.103425 11 C 2.752009 2.200000 2.961582 3.090934 3.464091 12 H 2.724264 2.385789 3.589440 3.323728 3.102692 13 H 3.359809 2.386690 3.595225 3.864246 4.112797 14 C 3.087408 2.950796 2.212420 2.757870 3.911977 15 H 3.857894 3.581435 2.394724 3.361882 4.795323 16 H 3.318732 3.578820 2.391369 2.726630 3.962117 6 7 8 9 10 6 H 0.000000 7 H 4.999798 0.000000 8 H 4.281787 2.489305 0.000000 9 H 3.689826 1.809425 3.103718 0.000000 10 H 1.809802 3.690112 3.827898 2.068319 0.000000 11 C 2.652014 3.728242 3.916622 2.860988 2.314506 12 H 2.558378 4.372781 3.967286 3.699273 2.914788 13 H 2.587475 4.397366 4.801975 3.169755 2.197693 14 C 3.715903 2.667436 3.472801 2.317780 2.855353 15 H 4.382283 2.601592 4.118656 2.196120 3.159066 16 H 4.361758 2.567655 3.109555 2.911956 3.692721 11 12 13 14 15 11 C 0.000000 12 H 1.082969 0.000000 13 H 1.082660 1.817924 0.000000 14 C 1.355999 2.136102 2.138172 0.000000 15 H 2.138511 3.094566 2.507899 1.082338 0.000000 16 H 2.136504 2.500909 3.094536 1.082733 1.817578 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 -1.227754 0.759878 -0.293358 2 6 0 -0.376389 1.437570 0.516947 3 6 0 -0.475648 -1.415957 0.514727 4 6 0 -1.277242 -0.679757 -0.294633 5 1 0 -1.781182 1.273470 -1.079729 6 1 0 -0.229222 2.505792 0.426357 7 1 0 -0.399891 -2.491090 0.421023 8 1 0 -1.865124 -1.152546 -1.081652 9 1 0 -0.065937 -1.036955 1.444735 10 1 0 0.002296 1.030235 1.448371 11 6 0 1.520998 0.632469 -0.252295 12 1 0 1.320203 1.211567 -1.145127 13 1 0 1.997630 1.193221 0.541765 14 6 0 1.479982 -0.722909 -0.253385 15 1 0 1.916726 -1.313373 0.541639 16 1 0 1.240822 -1.288082 -1.145401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3374510 3.7661443 2.4003592 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.320118859718 1.435960597612 -0.554366237810 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.711272301772 2.716614450305 0.976888296298 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.898844473717 -2.675771724654 0.972693104283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.413637582842 -1.284555155291 -0.556775638629 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -3.365946770993 2.406510257746 -2.040392066653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.433166093769 4.735261097545 0.805698005920 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.755685391204 -4.707476957938 0.795618206727 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.524572898409 -2.177995358437 -2.044026010007 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.124603796338 -1.959560914270 2.730153525676 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.004339471591 1.946861873313 2.737024569895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.874269296895 1.195192906910 -0.476768413615 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 2.494821351019 2.289530052057 -2.163976376292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.774972808437 2.254861268292 1.023787519464 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.796760552208 -1.366100213198 -0.478828215100 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.622087459921 -2.481914708110 1.023549413971 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.344814073425 -2.434121780305 -2.164494161252 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 143.6150631356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108209512796 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0051 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=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.53D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.40D-04 Max=4.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.50D-05 Max=6.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.25D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.40D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.76D-07 Max=3.75D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.23D-08 Max=8.15D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.49D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=9.63D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05873 -0.95795 -0.93343 -0.80525 -0.75247 Alpha occ. eigenvalues -- -0.66045 -0.62072 -0.58879 -0.53682 -0.51515 Alpha occ. eigenvalues -- -0.50760 -0.46084 -0.45519 -0.43929 -0.42900 Alpha occ. eigenvalues -- -0.33577 -0.33336 Alpha virt. eigenvalues -- 0.01643 0.03816 0.09241 0.17664 0.19505 Alpha virt. eigenvalues -- 0.20993 0.21533 0.21696 0.21986 0.22178 Alpha virt. eigenvalues -- 0.22886 0.23606 0.23718 0.23874 0.24638 Alpha virt. eigenvalues -- 0.24641 0.24905 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05873 -0.95795 -0.93343 -0.80525 -0.75247 1 1 C 1S 0.41874 -0.28975 0.30396 -0.28024 -0.17270 2 1PX 0.08633 0.01363 0.09004 0.15474 0.01454 3 1PY -0.06098 0.05958 0.20401 0.19837 -0.11159 4 1PZ 0.06378 -0.01588 0.07083 0.18354 -0.00796 5 2 C 1S 0.35314 -0.10040 0.47173 0.36086 -0.03134 6 1PX -0.04365 0.10953 -0.06029 0.07387 0.15504 7 1PY -0.09841 0.03860 0.00439 0.08388 0.02093 8 1PZ -0.06176 0.04051 -0.06662 0.12302 0.06000 9 3 C 1S 0.35105 -0.11451 -0.46962 0.36204 0.02824 10 1PX -0.03709 0.10703 0.05750 0.06734 -0.15281 11 1PY 0.10141 -0.04615 0.00059 -0.08875 0.03053 12 1PZ -0.06139 0.04268 0.06588 0.12211 -0.06223 13 4 C 1S 0.41799 -0.29811 -0.29755 -0.27857 0.17469 14 1PX 0.08982 0.00709 -0.07627 0.14085 -0.02401 15 1PY 0.05537 -0.05446 0.21107 -0.20999 -0.10926 16 1PZ 0.06371 -0.01796 -0.07030 0.18340 0.00487 17 5 H 1S 0.13901 -0.11713 0.13807 -0.19444 -0.11060 18 6 H 1S 0.12177 -0.02086 0.22150 0.21485 0.01314 19 7 H 1S 0.12073 -0.02751 -0.22087 0.21529 -0.01382 20 8 H 1S 0.13870 -0.12084 -0.13529 -0.19355 0.11303 21 9 H 1S 0.16329 -0.01262 -0.17160 0.23434 -0.05083 22 10 H 1S 0.16409 -0.00753 0.17136 0.23427 0.04744 23 11 C 1S 0.27639 0.51451 0.09472 -0.11475 0.40921 24 1PX -0.04597 0.03062 -0.02716 -0.04356 0.03354 25 1PY -0.06360 -0.15274 0.07920 0.08083 0.28739 26 1PZ 0.01232 -0.00241 0.00934 0.05725 0.00124 27 12 H 1S 0.11943 0.19491 0.07204 -0.04974 0.27566 28 13 H 1S 0.11423 0.20805 0.06875 -0.00778 0.29310 29 14 C 1S 0.27524 0.51153 -0.11077 -0.11861 -0.40896 30 1PX -0.04163 0.04026 0.02981 -0.04805 -0.01439 31 1PY 0.06702 0.15270 0.07215 -0.07535 0.28923 32 1PZ 0.01228 -0.00232 -0.00875 0.05669 -0.00165 33 15 H 1S 0.11365 0.20587 -0.07521 -0.01038 -0.29332 34 16 H 1S 0.11881 0.19271 -0.07815 -0.05198 -0.27561 6 7 8 9 10 O O O O O Eigenvalues -- -0.66045 -0.62072 -0.58879 -0.53682 -0.51515 1 1 C 1S 0.27868 -0.00479 0.02493 -0.01700 -0.01269 2 1PX -0.06482 -0.11414 -0.19574 -0.17044 -0.13497 3 1PY 0.16023 0.30887 -0.03102 -0.27640 0.01287 4 1PZ -0.12138 -0.22907 -0.14354 -0.18741 -0.05099 5 2 C 1S -0.24292 0.06229 -0.00870 -0.00399 0.03624 6 1PX -0.16149 -0.01466 0.08581 0.25831 0.01255 7 1PY -0.11441 0.35307 0.09819 0.04101 0.04236 8 1PZ -0.25313 -0.15269 0.14771 0.28899 0.16689 9 3 C 1S 0.24325 0.06089 -0.00738 -0.00396 0.03231 10 1PX 0.15396 -0.03908 0.07948 0.25513 0.01427 11 1PY -0.12756 -0.34972 -0.10479 -0.05663 -0.07941 12 1PZ 0.25111 -0.15455 0.14791 0.28956 0.15907 13 4 C 1S -0.27855 -0.00345 0.02325 -0.01609 -0.01678 14 1PX 0.07572 -0.13545 -0.19208 -0.15072 -0.14651 15 1PY 0.15380 -0.30051 0.04554 0.28750 -0.00397 16 1PZ 0.12021 -0.23037 -0.14257 -0.18661 -0.06709 17 5 H 1S 0.25592 0.23839 0.14074 0.06120 0.07737 18 6 H 1S -0.19209 0.26429 0.06179 0.04242 0.03497 19 7 H 1S 0.19364 0.26276 0.06286 0.04068 0.05997 20 8 H 1S -0.25481 0.23972 0.13890 0.06158 0.08808 21 9 H 1S 0.24277 -0.15277 0.10058 0.23246 0.10145 22 10 H 1S -0.24402 -0.15182 0.09976 0.23121 0.11495 23 11 C 1S 0.14534 0.01402 -0.00403 -0.02418 0.01206 24 1PX 0.02668 0.00555 0.19122 -0.11791 -0.10610 25 1PY 0.09771 0.07265 0.03777 0.21401 -0.55754 26 1PZ -0.04385 -0.13434 0.43601 -0.20891 -0.04357 27 12 H 1S 0.12375 0.11133 -0.24496 0.20044 -0.17636 28 13 H 1S 0.07714 -0.02901 0.28197 -0.05999 -0.26015 29 14 C 1S -0.14474 0.01693 -0.00424 -0.02421 0.01108 30 1PX -0.02018 0.00160 0.18803 -0.13114 -0.07107 31 1PY 0.09992 -0.07449 -0.04977 -0.20610 0.56312 32 1PZ 0.04013 -0.13457 0.43577 -0.20995 -0.04618 33 15 H 1S -0.07879 -0.02718 0.28152 -0.06028 -0.26223 34 16 H 1S -0.12170 0.11314 -0.24490 0.20105 -0.17448 11 12 13 14 15 O O O O O Eigenvalues -- -0.50760 -0.46084 -0.45519 -0.43929 -0.42900 1 1 C 1S -0.05643 0.07555 -0.02170 0.05021 -0.02070 2 1PX -0.16327 -0.24579 0.31764 -0.01949 0.11281 3 1PY 0.01790 0.02883 -0.13518 -0.41733 0.00764 4 1PZ -0.22590 -0.20990 -0.28524 0.16877 0.12626 5 2 C 1S -0.04985 -0.04291 -0.00010 0.00699 0.00142 6 1PX 0.09601 0.11973 0.30808 -0.03627 -0.10776 7 1PY 0.48435 -0.06520 0.00856 0.32667 0.07427 8 1PZ -0.07649 0.31303 -0.23791 -0.05957 -0.20088 9 3 C 1S 0.05232 0.04281 0.00063 0.00684 -0.00143 10 1PX -0.06366 -0.13191 0.30074 -0.05567 0.11297 11 1PY 0.48580 -0.05606 -0.03000 -0.32207 0.06981 12 1PZ 0.08908 -0.30752 -0.24442 -0.05844 0.20094 13 4 C 1S 0.05545 -0.07470 -0.02311 0.05049 0.02044 14 1PX 0.15337 0.23958 0.33236 0.00818 -0.11166 15 1PY 0.00464 0.00953 0.11345 0.41751 0.01081 16 1PZ 0.22356 0.21745 -0.27771 0.16687 -0.12750 17 5 H 1S 0.15563 0.27887 -0.03064 -0.23040 -0.13964 18 6 H 1S 0.34203 -0.08373 0.05604 0.27269 0.06238 19 7 H 1S -0.33906 0.08278 0.05785 0.27147 -0.06519 20 8 H 1S -0.14997 -0.27883 -0.03859 -0.22818 0.14192 21 9 H 1S 0.16915 -0.23002 -0.07495 -0.17266 0.16802 22 10 H 1S -0.16192 0.23105 -0.07028 -0.17457 -0.16696 23 11 C 1S -0.01424 -0.00441 -0.02026 0.00560 0.00395 24 1PX 0.00097 0.09854 -0.30400 0.14455 0.16969 25 1PY -0.02253 -0.00684 -0.04788 -0.06872 -0.00221 26 1PZ -0.03527 0.23979 0.18931 -0.03069 0.39539 27 12 H 1S 0.01360 -0.18134 -0.09053 -0.02732 -0.29212 28 13 H 1S -0.03257 0.18000 -0.02256 0.00340 0.30147 29 14 C 1S 0.01511 0.00495 -0.02014 0.00644 -0.00402 30 1PX -0.00661 -0.09015 -0.30100 0.14687 -0.16956 31 1PY 0.01983 -0.00378 0.06572 0.05963 0.00907 32 1PZ 0.03252 -0.24604 0.18194 -0.03358 -0.39507 33 15 H 1S 0.01364 -0.17927 -0.02608 0.00092 -0.30141 34 16 H 1S -0.02731 0.18497 -0.08427 -0.02491 0.29166 16 17 18 19 20 O O V V V Eigenvalues -- -0.33577 -0.33336 0.01643 0.03816 0.09241 1 1 C 1S -0.00552 -0.00193 0.00593 -0.01545 -0.05079 2 1PX 0.21459 0.33550 -0.29090 0.29803 0.33194 3 1PY -0.00440 -0.04621 0.05706 -0.01119 -0.01117 4 1PZ -0.16435 -0.32578 0.24517 -0.23531 -0.29678 5 2 C 1S 0.03747 0.05575 0.05491 0.01463 -0.03514 6 1PX -0.02961 0.46660 0.46830 -0.06878 -0.34225 7 1PY -0.02203 -0.16271 -0.13378 0.00709 0.09305 8 1PZ 0.07901 -0.27240 -0.30120 0.05276 0.19467 9 3 C 1S 0.05963 -0.02749 0.05431 -0.01249 0.03374 10 1PX 0.22459 -0.42412 0.47454 0.09111 0.34346 11 1PY 0.08919 -0.10038 0.10236 0.00703 0.06909 12 1PZ -0.07479 0.27561 -0.30041 -0.06730 -0.19277 13 4 C 1S -0.00543 -0.00111 0.00547 0.01556 0.05048 14 1PX 0.35744 -0.18013 -0.28331 -0.31017 -0.33108 15 1PY 0.00333 -0.02458 -0.03755 0.00734 0.01160 16 1PZ -0.30901 0.19507 0.23682 0.24571 0.29560 17 5 H 1S 0.00272 0.04387 0.02452 0.00832 0.00430 18 6 H 1S -0.00879 -0.03534 -0.00616 0.00043 -0.01807 19 7 H 1S -0.02685 0.02562 -0.00574 0.00041 0.01792 20 8 H 1S 0.02538 -0.03634 0.02474 -0.00706 -0.00465 21 9 H 1S 0.08835 0.00898 -0.01202 -0.05694 -0.01297 22 10 H 1S 0.08121 0.03766 -0.01490 0.05731 0.01295 23 11 C 1S -0.04986 -0.05485 -0.02642 -0.04811 0.04220 24 1PX 0.53957 0.00305 0.12269 0.53400 -0.33735 25 1PY -0.08801 -0.05265 -0.02972 -0.06635 0.04646 26 1PZ -0.21647 0.02719 -0.05321 -0.21283 0.13992 27 12 H 1S -0.00953 -0.07023 -0.03301 0.02543 0.00218 28 13 H 1S -0.00798 -0.03518 -0.03943 0.03422 0.00371 29 14 C 1S -0.06956 0.02121 -0.02823 0.04520 -0.04069 30 1PX 0.46999 0.27867 0.15127 -0.53196 0.33699 31 1PY 0.07370 -0.01706 0.02327 -0.03147 0.02497 32 1PZ -0.17033 -0.13621 -0.06367 0.21026 -0.13847 33 15 H 1S -0.02453 0.02533 -0.03702 -0.03483 -0.00321 34 16 H 1S -0.04516 0.05444 -0.03129 -0.02623 -0.00170 21 22 23 24 25 V V V V V Eigenvalues -- 0.17664 0.19505 0.20993 0.21533 0.21696 1 1 C 1S -0.20924 0.02177 0.03560 -0.02388 -0.24882 2 1PX 0.04104 0.27197 0.01165 0.02726 -0.11500 3 1PY 0.58097 0.02050 0.02371 -0.01336 -0.14162 4 1PZ 0.02656 0.29636 0.01232 0.01664 -0.11280 5 2 C 1S -0.01365 -0.10200 -0.02901 0.04897 0.13823 6 1PX 0.09531 0.20266 0.01515 0.01460 -0.13645 7 1PY 0.18651 0.02500 0.05221 0.00012 -0.42636 8 1PZ -0.00221 0.30708 -0.01127 0.04106 0.00958 9 3 C 1S 0.01362 -0.10115 -0.02868 -0.04939 0.13460 10 1PX -0.08160 0.19972 0.01071 -0.01283 -0.10404 11 1PY 0.19136 -0.03961 -0.05264 -0.00721 0.43022 12 1PZ 0.00349 0.30465 -0.01228 -0.04031 0.01254 13 4 C 1S 0.20985 0.01969 0.03482 0.02816 -0.24074 14 1PX -0.00012 0.26854 0.00952 -0.02637 -0.10219 15 1PY 0.58213 -0.04023 -0.02408 -0.01386 0.15126 16 1PZ -0.02485 0.29585 0.01171 -0.01518 -0.11065 17 5 H 1S -0.08255 0.35167 -0.02080 0.05323 0.11331 18 6 H 1S -0.24206 0.06849 -0.03210 -0.03219 0.31921 19 7 H 1S 0.24118 0.06734 -0.03189 0.02443 0.31836 20 8 H 1S 0.08290 0.35199 -0.02068 -0.05536 0.11031 21 9 H 1S -0.08572 -0.25147 0.04064 0.07405 -0.22907 22 10 H 1S 0.08529 -0.25304 0.04013 -0.07153 -0.23028 23 11 C 1S -0.00498 0.00806 -0.02507 -0.11147 0.01703 24 1PX -0.00019 -0.00520 -0.16755 0.07974 -0.00744 25 1PY 0.00696 0.00595 -0.01681 0.60310 0.02209 26 1PZ -0.00069 -0.00431 -0.39963 -0.01192 -0.05505 27 12 H 1S 0.00006 -0.01400 -0.36649 -0.22240 -0.07612 28 13 H 1S -0.00414 0.00196 0.41377 -0.23360 0.03482 29 14 C 1S 0.00521 0.00823 -0.02472 0.11392 0.01890 30 1PX 0.00077 -0.00529 -0.16413 -0.04200 -0.00969 31 1PY 0.00680 -0.00597 0.02633 0.60511 -0.01116 32 1PZ 0.00095 -0.00411 -0.39694 0.01211 -0.05412 33 15 H 1S 0.00363 0.00174 0.41061 0.23136 0.03844 34 16 H 1S -0.00003 -0.01428 -0.36509 0.21989 -0.07177 26 27 28 29 30 V V V V V Eigenvalues -- 0.21986 0.22178 0.22886 0.23606 0.23718 1 1 C 1S -0.32943 0.34815 -0.01865 0.09145 0.05528 2 1PX -0.24198 -0.12014 -0.07933 0.06673 -0.03266 3 1PY -0.08655 -0.03058 -0.04332 -0.26340 -0.01869 4 1PZ -0.19361 -0.16761 -0.10218 0.11241 -0.05175 5 2 C 1S 0.19640 -0.14518 0.42069 0.19680 0.05743 6 1PX -0.25305 -0.01492 0.05625 0.04916 0.00333 7 1PY -0.07050 0.15008 0.10761 0.36577 0.04825 8 1PZ -0.34800 -0.11541 0.13237 -0.02425 0.01719 9 3 C 1S -0.19803 0.14351 0.41495 -0.20246 -0.06337 10 1PX 0.24946 0.02389 0.04952 -0.02973 -0.00263 11 1PY -0.09475 0.15181 -0.10237 0.37013 0.04886 12 1PZ 0.34804 0.11305 0.13124 0.01694 -0.02002 13 4 C 1S 0.33125 -0.35141 -0.02490 -0.09994 -0.05658 14 1PX 0.23816 0.11804 -0.07569 -0.08204 0.03318 15 1PY -0.10434 -0.03703 0.04263 -0.25219 -0.02026 16 1PZ 0.19714 0.16815 -0.10053 -0.10860 0.05368 17 5 H 1S 0.04668 -0.41946 -0.06191 0.14320 -0.07296 18 6 H 1S -0.09051 -0.04063 -0.37263 -0.44645 -0.06140 19 7 H 1S 0.08570 0.04466 -0.36159 0.45173 0.06607 20 8 H 1S -0.04442 0.42284 -0.05874 -0.13185 0.07607 21 9 H 1S -0.21106 -0.28470 -0.33490 0.02344 0.03655 22 10 H 1S 0.21332 0.28663 -0.33612 -0.01361 -0.03025 23 11 C 1S -0.00430 -0.07173 0.08994 -0.04398 0.50830 24 1PX 0.01711 -0.01104 0.01117 -0.01361 0.09195 25 1PY 0.01960 0.10260 0.05839 -0.02903 -0.13840 26 1PZ 0.00190 -0.01587 -0.01729 -0.01929 0.07893 27 12 H 1S -0.00542 -0.01160 -0.09587 0.03222 -0.21913 28 13 H 1S -0.01234 0.00985 -0.06032 0.06531 -0.37434 29 14 C 1S 0.00435 0.07161 0.08537 0.04082 -0.50327 30 1PX -0.01598 0.01694 0.00589 0.01162 -0.09881 31 1PY 0.02059 0.10178 -0.06466 -0.02747 -0.13630 32 1PZ -0.00229 0.01587 -0.01605 0.01982 -0.08127 33 15 H 1S 0.01284 -0.00941 -0.06010 -0.06285 0.37035 34 16 H 1S 0.00489 0.01146 -0.09503 -0.02883 0.21276 31 32 33 34 V V V V Eigenvalues -- 0.23874 0.24638 0.24641 0.24905 1 1 C 1S -0.30835 0.01176 -0.00093 0.03557 2 1PX 0.04462 -0.01840 -0.03265 -0.18982 3 1PY -0.24413 -0.00155 0.01204 0.05371 4 1PZ 0.11487 -0.01064 -0.02896 -0.25814 5 2 C 1S 0.10243 0.05252 0.07679 0.32108 6 1PX -0.14092 0.02622 0.02417 0.03286 7 1PY 0.13574 -0.00575 -0.02357 -0.10786 8 1PZ -0.23940 0.03112 0.04013 0.16026 9 3 C 1S 0.10805 0.05872 0.05981 -0.32646 10 1PX -0.15068 0.01907 0.03038 -0.04262 11 1PY -0.13457 0.01930 0.00638 -0.10591 12 1PZ -0.24204 0.03045 0.03558 -0.16260 13 4 C 1S -0.30544 -0.00431 0.00998 -0.03534 14 1PX 0.06157 -0.02517 -0.02003 0.19468 15 1PY 0.24725 -0.00950 0.00155 0.03986 16 1PZ 0.11543 -0.02153 -0.01020 0.25964 17 5 H 1S 0.38083 -0.02379 -0.03323 -0.25842 18 6 H 1S -0.19219 -0.03682 -0.03263 -0.10145 19 7 H 1S -0.20397 -0.02208 -0.04012 0.10430 20 8 H 1S 0.38148 -0.02259 -0.02351 0.25960 21 9 H 1S 0.17969 -0.07901 -0.07906 0.39782 22 10 H 1S 0.17815 -0.06795 -0.10128 -0.39155 23 11 C 1S -0.03599 -0.31667 -0.20564 -0.07354 24 1PX -0.00178 0.10512 -0.13780 0.00303 25 1PY -0.02574 -0.16406 -0.22843 -0.01156 26 1PZ 0.00037 0.37430 -0.25202 -0.00607 27 12 H 1S 0.03224 0.56389 0.02716 0.05537 28 13 H 1S 0.03408 -0.00190 0.43041 0.06914 29 14 C 1S -0.03527 -0.13773 -0.35803 0.08191 30 1PX -0.00003 -0.14605 0.08676 -0.00301 31 1PY 0.02668 0.19896 0.20456 -0.01800 32 1PZ -0.00056 -0.32845 0.31264 0.00547 33 15 H 1S 0.03443 0.42686 0.09278 -0.07754 34 16 H 1S 0.03168 -0.09256 0.56141 -0.06376 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10231 2 1PX -0.05097 1.00478 3 1PY 0.02586 -0.02321 0.99018 4 1PZ -0.03844 0.01030 -0.02583 1.04527 5 2 C 1S 0.31122 0.35705 0.23638 0.27343 1.12340 6 1PX -0.33309 0.29420 -0.30731 -0.67287 0.03697 7 1PY -0.25536 -0.35349 -0.04426 -0.11863 0.02900 8 1PZ -0.28292 -0.58736 -0.16871 0.10881 0.03656 9 3 C 1S -0.00313 0.00471 0.00876 -0.01400 -0.02810 10 1PX 0.00110 0.00643 -0.02463 0.01262 -0.03063 11 1PY -0.01562 0.01700 0.01986 -0.00182 -0.02203 12 1PZ -0.00846 0.00885 0.00021 -0.00711 0.01008 13 4 C 1S 0.27238 -0.02935 -0.47954 0.03008 -0.00312 14 1PX 0.00352 0.28241 -0.01351 -0.16227 0.00406 15 1PY 0.48041 -0.05120 -0.66029 0.03101 -0.00898 16 1PZ 0.03108 -0.16402 -0.02134 0.22480 -0.01398 17 5 H 1S 0.56709 -0.40146 0.37769 -0.58358 -0.01137 18 6 H 1S -0.01373 -0.01527 -0.00037 -0.00306 0.55325 19 7 H 1S 0.05096 -0.00605 -0.07281 0.01018 0.01138 20 8 H 1S -0.02080 0.00779 0.02225 -0.00941 0.03890 21 9 H 1S -0.01863 0.02420 0.02231 -0.01939 0.00363 22 10 H 1S 0.00249 -0.02583 -0.00619 -0.00361 0.55327 23 11 C 1S -0.00196 -0.02388 0.00416 0.02583 -0.00291 24 1PX 0.00062 -0.01086 0.00079 0.00781 -0.08533 25 1PY -0.00069 -0.02461 0.00570 0.02170 0.00902 26 1PZ 0.00650 -0.00021 0.00717 0.00394 0.02514 27 12 H 1S 0.00161 -0.02361 0.00449 0.01626 0.00809 28 13 H 1S 0.00594 -0.03053 0.00658 0.02766 -0.00040 29 14 C 1S -0.00462 -0.02220 0.00389 0.01548 -0.00401 30 1PX 0.01190 0.17649 -0.01943 -0.12993 0.03582 31 1PY -0.00033 0.01264 -0.00343 -0.00992 0.00055 32 1PZ -0.00455 -0.06948 0.00894 0.04989 -0.01533 33 15 H 1S 0.00163 0.00302 -0.00191 -0.00200 0.00450 34 16 H 1S 0.00152 0.00036 0.00101 0.00110 0.00452 6 7 8 9 10 6 1PX 0.99509 7 1PY -0.00647 1.09528 8 1PZ 0.02656 -0.04779 1.06798 9 3 C 1S -0.02840 0.02384 0.00962 1.12336 10 1PX -0.20836 0.06509 0.12536 0.03488 0.99788 11 1PY -0.04972 0.01923 0.03063 -0.03156 0.01335 12 1PZ 0.12334 -0.03900 -0.11654 0.03654 0.02924 13 4 C 1S 0.00215 0.01549 -0.00841 0.31156 -0.31420 14 1PX 0.00709 -0.01600 0.00856 0.33855 0.33905 15 1PY 0.02560 0.01917 -0.00085 -0.26122 0.28172 16 1PZ 0.01255 0.00094 -0.00680 0.27435 -0.66274 17 5 H 1S 0.01596 0.00475 0.01969 0.03895 -0.04961 18 6 H 1S 0.09608 0.80462 -0.09191 0.01142 0.01156 19 7 H 1S 0.01086 -0.00801 -0.00077 0.55342 0.04190 20 8 H 1S -0.05147 -0.02506 -0.02042 -0.01138 0.01562 21 9 H 1S -0.00081 -0.01555 0.00282 0.55337 0.32006 22 10 H 1S 0.29531 -0.33603 0.67405 0.00367 0.00045 23 11 C 1S 0.06109 -0.03035 -0.04440 -0.00403 0.00622 24 1PX -0.26127 0.09975 0.14720 0.03531 0.01876 25 1PY 0.05904 -0.01227 -0.03780 -0.00273 0.01604 26 1PZ 0.11251 -0.03573 -0.07076 -0.01512 -0.00701 27 12 H 1S 0.01895 -0.00363 -0.01492 0.00448 0.02190 28 13 H 1S 0.02922 -0.00118 -0.01678 0.00455 0.02323 29 14 C 1S 0.00633 0.00393 -0.01082 -0.00362 0.06055 30 1PX 0.01630 -0.01162 0.01751 -0.08358 -0.26868 31 1PY -0.01670 0.00770 0.01046 -0.00326 -0.04196 32 1PZ -0.00653 0.00490 -0.00960 0.02412 0.11313 33 15 H 1S 0.02220 -0.00939 -0.01470 -0.00046 0.02878 34 16 H 1S 0.02113 -0.00878 -0.01276 0.00812 0.01924 11 12 13 14 15 11 1PY 1.09394 12 1PZ 0.04592 1.06854 13 4 C 1S 0.27837 -0.28272 1.10222 14 1PX 0.32830 -0.57498 -0.05240 1.00727 15 1PY -0.08868 0.20852 -0.02217 0.02183 0.98672 16 1PZ 0.16429 0.11040 -0.03872 0.01283 0.02508 17 5 H 1S 0.02856 -0.02029 -0.02077 0.00633 -0.02263 18 6 H 1S 0.00732 -0.00084 0.05094 -0.00075 0.07300 19 7 H 1S -0.80886 -0.09411 -0.01375 -0.01485 0.00140 20 8 H 1S -0.00587 0.01971 0.56703 -0.42682 -0.34808 21 9 H 1S 0.31404 0.67330 0.00247 -0.02507 0.00801 22 10 H 1S 0.01564 0.00277 -0.01857 0.02266 -0.02385 23 11 C 1S -0.00424 -0.01095 -0.00464 -0.02259 -0.00245 24 1PX 0.01140 0.01652 0.01191 0.17270 0.00712 25 1PY 0.00573 -0.01159 -0.00044 -0.02382 -0.00303 26 1PZ -0.00462 -0.00948 -0.00461 -0.06860 -0.00423 27 12 H 1S 0.00738 -0.01303 0.00150 0.00031 -0.00105 28 13 H 1S 0.00801 -0.01489 0.00164 0.00322 0.00169 29 14 C 1S 0.02547 -0.04324 -0.00199 -0.02376 -0.00246 30 1PX -0.08235 0.14838 0.00060 -0.00910 0.00037 31 1PY -0.00325 0.02816 0.00071 0.02538 0.00401 32 1PZ 0.02790 -0.07070 0.00640 -0.00050 -0.00709 33 15 H 1S -0.00074 -0.01670 0.00571 -0.03013 -0.00432 34 16 H 1S 0.00235 -0.01499 0.00163 -0.02310 -0.00284 16 17 18 19 20 16 1PZ 1.04437 17 5 H 1S -0.00952 0.86290 18 6 H 1S 0.01010 -0.02077 0.86191 19 7 H 1S -0.00332 -0.01299 0.00403 0.86176 20 8 H 1S -0.58406 -0.01346 -0.01300 -0.02077 0.86303 21 9 H 1S -0.00380 0.00783 -0.00070 -0.00569 0.08369 22 10 H 1S -0.01946 0.08358 -0.00586 -0.00078 0.00783 23 11 C 1S 0.01560 0.00101 -0.00385 0.00748 0.00261 24 1PX -0.12638 -0.01556 -0.00306 0.00251 -0.00180 25 1PY 0.01791 -0.00055 0.00083 -0.01016 -0.00045 26 1PZ 0.04889 0.00404 0.00222 -0.00107 0.00076 27 12 H 1S 0.00105 0.00711 0.00776 -0.00150 0.00218 28 13 H 1S -0.00206 0.00037 0.00768 -0.00124 0.00127 29 14 C 1S 0.02547 0.00258 0.00764 -0.00377 0.00094 30 1PX 0.00610 -0.00180 0.00393 -0.00264 -0.01545 31 1PY -0.02192 0.00057 0.01025 -0.00057 0.00151 32 1PZ 0.00374 0.00073 -0.00135 0.00211 0.00396 33 15 H 1S 0.02681 0.00122 -0.00119 0.00768 0.00036 34 16 H 1S 0.01578 0.00221 -0.00150 0.00786 0.00705 21 22 23 24 25 21 9 H 1S 0.84712 22 10 H 1S 0.04741 0.84721 23 11 C 1S -0.00409 0.00599 1.11787 24 1PX 0.04616 -0.02887 0.00815 1.02448 25 1PY -0.00702 -0.00039 0.06208 0.00454 1.02753 26 1PZ -0.01583 0.01798 -0.00440 0.03871 -0.00748 27 12 H 1S 0.00213 -0.00237 0.55529 -0.17424 0.41604 28 13 H 1S 0.00503 0.01304 0.55520 0.34342 0.40107 29 14 C 1S 0.00603 -0.00409 0.31492 -0.07204 -0.50160 30 1PX -0.02904 0.04743 -0.04336 0.78378 -0.08586 31 1PY 0.00202 0.00407 0.50483 -0.00110 -0.62742 32 1PZ 0.01829 -0.01610 0.02411 -0.26670 0.02398 33 15 H 1S 0.01365 0.00510 -0.00705 0.01271 0.01618 34 16 H 1S -0.00253 0.00208 -0.00551 0.01290 0.01270 26 27 28 29 30 26 1PZ 1.11718 27 12 H 1S -0.67564 0.85454 28 13 H 1S 0.61738 -0.01045 0.86154 29 14 C 1S 0.02263 -0.00547 -0.00701 1.11795 30 1PX -0.26806 0.01259 0.01241 0.00464 1.02482 31 1PY -0.00841 -0.01339 -0.01683 -0.06248 -0.00398 32 1PZ 0.21560 0.00503 -0.01728 -0.00463 0.03881 33 15 H 1S -0.01698 0.08380 -0.02600 0.55542 0.31550 34 16 H 1S 0.00522 -0.02574 0.08378 0.55550 -0.20144 31 32 33 34 31 1PY 1.02805 32 1PZ 0.00483 1.11749 33 15 H 1S -0.42242 0.61798 0.86157 34 16 H 1S -0.40402 -0.67525 -0.01028 0.85446 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10231 2 1PX 0.00000 1.00478 3 1PY 0.00000 0.00000 0.99018 4 1PZ 0.00000 0.00000 0.00000 1.04527 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12340 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99509 7 1PY 0.00000 1.09528 8 1PZ 0.00000 0.00000 1.06798 9 3 C 1S 0.00000 0.00000 0.00000 1.12336 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99788 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.09394 12 1PZ 0.00000 1.06854 13 4 C 1S 0.00000 0.00000 1.10222 14 1PX 0.00000 0.00000 0.00000 1.00727 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98672 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04437 17 5 H 1S 0.00000 0.86290 18 6 H 1S 0.00000 0.00000 0.86191 19 7 H 1S 0.00000 0.00000 0.00000 0.86176 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86303 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84712 22 10 H 1S 0.00000 0.84721 23 11 C 1S 0.00000 0.00000 1.11787 24 1PX 0.00000 0.00000 0.00000 1.02448 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02753 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 1.11718 27 12 H 1S 0.00000 0.85454 28 13 H 1S 0.00000 0.00000 0.86154 29 14 C 1S 0.00000 0.00000 0.00000 1.11795 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02482 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 1.02805 32 1PZ 0.00000 1.11749 33 15 H 1S 0.00000 0.00000 0.86157 34 16 H 1S 0.00000 0.00000 0.00000 0.85446 Gross orbital populations: 1 1 1 C 1S 1.10231 2 1PX 1.00478 3 1PY 0.99018 4 1PZ 1.04527 5 2 C 1S 1.12340 6 1PX 0.99509 7 1PY 1.09528 8 1PZ 1.06798 9 3 C 1S 1.12336 10 1PX 0.99788 11 1PY 1.09394 12 1PZ 1.06854 13 4 C 1S 1.10222 14 1PX 1.00727 15 1PY 0.98672 16 1PZ 1.04437 17 5 H 1S 0.86290 18 6 H 1S 0.86191 19 7 H 1S 0.86176 20 8 H 1S 0.86303 21 9 H 1S 0.84712 22 10 H 1S 0.84721 23 11 C 1S 1.11787 24 1PX 1.02448 25 1PY 1.02753 26 1PZ 1.11718 27 12 H 1S 0.85454 28 13 H 1S 0.86154 29 14 C 1S 1.11795 30 1PX 1.02482 31 1PY 1.02805 32 1PZ 1.11749 33 15 H 1S 0.86157 34 16 H 1S 0.85446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142546 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281749 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.283720 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140577 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862895 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861911 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861760 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863033 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847117 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847208 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287069 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854541 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861537 0.000000 0.000000 0.000000 14 C 0.000000 4.288305 0.000000 0.000000 15 H 0.000000 0.000000 0.861574 0.000000 16 H 0.000000 0.000000 0.000000 0.854458 Mulliken charges: 1 1 C -0.142546 2 C -0.281749 3 C -0.283720 4 C -0.140577 5 H 0.137105 6 H 0.138089 7 H 0.138240 8 H 0.136967 9 H 0.152883 10 H 0.152792 11 C -0.287069 12 H 0.145459 13 H 0.138463 14 C -0.288305 15 H 0.138426 16 H 0.145542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005442 2 C 0.009131 3 C 0.007403 4 C -0.003609 11 C -0.003147 14 C -0.004336 APT charges: 1 1 C -0.142546 2 C -0.281749 3 C -0.283720 4 C -0.140577 5 H 0.137105 6 H 0.138089 7 H 0.138240 8 H 0.136967 9 H 0.152883 10 H 0.152792 11 C -0.287069 12 H 0.145459 13 H 0.138463 14 C -0.288305 15 H 0.138426 16 H 0.145542 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005442 2 C 0.009131 3 C 0.007403 4 C -0.003609 11 C -0.003147 14 C -0.004336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3142 Y= -0.0016 Z= 0.1309 Tot= 0.3403 N-N= 1.436150631356D+02 E-N=-2.452078058233D+02 KE=-2.102428069146D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058729 -1.073688 2 O -0.957954 -0.974681 3 O -0.933428 -0.943622 4 O -0.805253 -0.816518 5 O -0.752471 -0.778588 6 O -0.660446 -0.681630 7 O -0.620717 -0.612267 8 O -0.588789 -0.586227 9 O -0.536818 -0.502270 10 O -0.515148 -0.490752 11 O -0.507602 -0.505102 12 O -0.460842 -0.479653 13 O -0.455189 -0.447302 14 O -0.439294 -0.447025 15 O -0.429003 -0.459683 16 O -0.335770 -0.355877 17 O -0.333357 -0.357257 18 V 0.016433 -0.262574 19 V 0.038163 -0.252226 20 V 0.092408 -0.219794 21 V 0.176638 -0.175789 22 V 0.195054 -0.201181 23 V 0.209935 -0.237605 24 V 0.215329 -0.161026 25 V 0.216963 -0.197102 26 V 0.219858 -0.165635 27 V 0.221780 -0.241732 28 V 0.228858 -0.244882 29 V 0.236059 -0.196182 30 V 0.237185 -0.235195 31 V 0.238741 -0.203272 32 V 0.246376 -0.210794 33 V 0.246411 -0.216681 34 V 0.249054 -0.209159 Total kinetic energy from orbitals=-2.102428069146D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.496 0.482 56.808 12.597 -0.434 25.994 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 0.000001024 -0.000021441 -0.000021558 2 6 0.018026871 -0.007763828 0.007244227 3 6 0.017903189 0.006430668 0.006973085 4 6 -0.000006352 0.000007074 -0.000005098 5 1 0.000008364 0.000011386 0.000005733 6 1 0.000010598 0.000050993 -0.000000152 7 1 -0.000003013 -0.000023758 -0.000004716 8 1 0.000010535 -0.000002875 -0.000007433 9 1 -0.000021219 -0.000020903 0.000094210 10 1 -0.000032163 0.000028959 0.000098359 11 6 -0.018083751 0.007701030 -0.007269147 12 1 -0.000002434 -0.000048585 -0.000048998 13 1 0.000060187 -0.000004439 -0.000017315 14 6 -0.017927082 -0.006396663 -0.006995689 15 1 0.000036964 0.000010028 -0.000006365 16 1 0.000018282 0.000042356 -0.000039143 ------------------------------------------------------------------- Cartesian Forces: Max 0.018083751 RMS 0.005948864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016548811 RMS 0.002558367 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01611 0.00169 0.00611 0.00848 0.01037 Eigenvalues --- 0.01173 0.01317 0.01496 0.01602 0.01871 Eigenvalues --- 0.02112 0.02323 0.02542 0.02647 0.03081 Eigenvalues --- 0.03400 0.03994 0.04276 0.04508 0.05432 Eigenvalues --- 0.05851 0.06006 0.06618 0.08071 0.09141 Eigenvalues --- 0.10755 0.10973 0.12142 0.21823 0.22698 Eigenvalues --- 0.25022 0.26091 0.26439 0.27077 0.27241 Eigenvalues --- 0.27336 0.27686 0.27923 0.40326 0.60483 Eigenvalues --- 0.61941 0.69652 Eigenvectors required to have negative eigenvalues: R10 R6 D21 D2 D22 1 -0.52191 -0.49254 0.24564 -0.22060 0.19219 D47 D42 D5 A17 D11 1 0.18388 -0.17917 -0.17085 -0.15733 0.13897 RFO step: Lambda0=1.431338426D-02 Lambda=-3.94996008D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.02620062 RMS(Int)= 0.00147404 Iteration 2 RMS(Cart)= 0.00115015 RMS(Int)= 0.00086114 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00086114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56383 0.00071 0.00000 0.02347 0.02353 2.58736 R2 2.72212 0.00114 0.00000 -0.03169 -0.03148 2.69064 R3 2.06010 -0.00001 0.00000 -0.00108 -0.00108 2.05901 R4 2.04489 -0.00005 0.00000 0.00121 0.00121 2.04610 R5 2.05005 0.00004 0.00000 0.00024 0.00082 2.05087 R6 4.15740 0.01529 0.00000 -0.15411 -0.15445 4.00294 R7 2.56308 0.00049 0.00000 0.02306 0.02321 2.58628 R8 2.04443 -0.00002 0.00000 0.00120 0.00120 2.04563 R9 2.04965 -0.00067 0.00000 0.00015 0.00062 2.05027 R10 4.18087 0.01655 0.00000 -0.15608 -0.15598 4.02489 R11 2.06018 0.00001 0.00000 -0.00104 -0.00104 2.05914 R12 4.37997 0.00345 0.00000 -0.00448 -0.00475 4.37522 R13 4.37378 0.00380 0.00000 -0.01087 -0.01094 4.36284 R14 4.15304 0.00194 0.00000 0.07089 0.07076 4.22380 R15 2.04652 0.00007 0.00000 0.00139 0.00139 2.04791 R16 2.04593 -0.00124 0.00000 0.00001 0.00012 2.04605 R17 2.56247 -0.00109 0.00000 0.02711 0.02690 2.58937 R18 2.04532 -0.00001 0.00000 0.00064 0.00064 2.04596 R19 2.04607 0.00006 0.00000 0.00112 0.00112 2.04719 A1 2.11917 0.00021 0.00000 -0.01289 -0.01350 2.10567 A2 2.11071 -0.00010 0.00000 -0.00750 -0.00732 2.10339 A3 2.04066 -0.00003 0.00000 0.01664 0.01680 2.05745 A4 2.12756 -0.00024 0.00000 -0.01368 -0.01415 2.11341 A5 2.14633 0.00045 0.00000 -0.01025 -0.01328 2.13305 A6 1.72093 0.00317 0.00000 0.03357 0.03388 1.75481 A7 1.97693 0.00019 0.00000 0.00002 -0.00111 1.97582 A8 1.78717 0.00002 0.00000 -0.01014 -0.01035 1.77683 A9 2.12835 -0.00003 0.00000 -0.01188 -0.01223 2.11612 A10 2.14748 0.00085 0.00000 -0.00895 -0.01100 2.13647 A11 1.71652 0.00334 0.00000 0.03277 0.03306 1.74957 A12 1.97694 -0.00021 0.00000 -0.00136 -0.00318 1.97376 A13 1.79193 -0.00042 0.00000 -0.01726 -0.01739 1.77454 A14 2.11957 -0.00003 0.00000 -0.01298 -0.01349 2.10607 A15 2.04045 0.00010 0.00000 0.01666 0.01679 2.05725 A16 2.11074 0.00001 0.00000 -0.00744 -0.00733 2.10341 A17 1.50564 0.00505 0.00000 -0.06174 -0.06140 1.44425 A18 1.50342 0.00074 0.00000 0.06190 0.06285 1.56626 A19 1.50444 -0.00101 0.00000 0.04485 0.04499 1.54943 A20 1.91769 -0.00051 0.00000 0.00332 0.00316 1.92086 A21 1.97384 -0.00012 0.00000 0.06670 0.06662 2.04046 A22 1.72392 0.00040 0.00000 0.00064 0.00138 1.72530 A23 1.99252 -0.00030 0.00000 -0.00028 -0.00397 1.98855 A24 2.12729 -0.00073 0.00000 -0.01716 -0.01931 2.10799 A25 2.13129 0.00123 0.00000 -0.01158 -0.01251 2.11878 A26 1.91725 -0.00142 0.00000 0.00034 -0.00007 1.91719 A27 1.50151 0.00022 0.00000 0.04759 0.04816 1.54967 A28 1.49800 0.00101 0.00000 0.06559 0.06666 1.56466 A29 1.72644 -0.00009 0.00000 -0.00406 -0.00291 1.72353 A30 1.22075 0.00035 0.00000 0.04420 0.04402 1.26477 A31 1.96659 -0.00012 0.00000 0.07058 0.07034 2.03693 A32 2.13235 0.00078 0.00000 -0.01252 -0.01399 2.11836 A33 2.12833 -0.00068 0.00000 -0.01682 -0.01899 2.10934 A34 1.99273 -0.00002 0.00000 0.00056 -0.00302 1.98970 D1 2.98571 0.00090 0.00000 -0.01860 -0.01864 2.96707 D2 -0.44478 0.00266 0.00000 -0.12306 -0.12265 -0.56743 D3 1.05743 -0.00132 0.00000 -0.02481 -0.02431 1.03312 D4 0.01962 0.00030 0.00000 0.00552 0.00516 0.02477 D5 2.87231 0.00206 0.00000 -0.09894 -0.09885 2.77346 D6 -1.90867 -0.00192 0.00000 -0.00070 -0.00050 -1.90917 D7 0.00090 -0.00006 0.00000 0.00299 0.00297 0.00386 D8 -2.97342 -0.00057 0.00000 0.02862 0.02861 -2.94481 D9 2.97372 0.00051 0.00000 -0.02239 -0.02245 2.95127 D10 -0.00059 -0.00001 0.00000 0.00324 0.00319 0.00260 D11 2.06332 -0.00022 0.00000 0.07968 0.07934 2.14266 D12 -1.34470 0.00133 0.00000 -0.01857 -0.01901 -1.36371 D13 1.22802 0.00083 0.00000 0.01373 0.01295 1.24097 D14 -3.05571 0.00056 0.00000 0.00232 0.00225 -3.05346 D15 -0.91150 0.00141 0.00000 0.00777 0.00753 -0.90397 D16 -0.96208 -0.00011 0.00000 0.01929 0.01905 -0.94303 D17 1.03738 -0.00039 0.00000 0.00789 0.00835 1.04573 D18 -3.10160 0.00046 0.00000 0.01333 0.01363 -3.08797 D19 -2.98288 -0.00046 0.00000 0.02112 0.02094 -2.96193 D20 -0.01526 0.00009 0.00000 -0.00328 -0.00311 -0.01837 D21 0.43898 -0.00316 0.00000 0.12156 0.12117 0.56015 D22 -2.87659 -0.00261 0.00000 0.09716 0.09712 -2.77947 D23 -1.05156 0.00142 0.00000 0.01868 0.01813 -1.03343 D24 1.91606 0.00197 0.00000 -0.00572 -0.00593 1.91014 D25 0.90682 -0.00163 0.00000 -0.00195 -0.00183 0.90499 D26 3.05096 -0.00092 0.00000 0.00298 0.00238 3.05334 D27 -1.23166 -0.00108 0.00000 -0.00899 -0.00823 -1.23989 D28 3.09772 -0.00053 0.00000 -0.00818 -0.00864 3.08908 D29 -1.04132 0.00018 0.00000 -0.00325 -0.00443 -1.04575 D30 0.95924 0.00002 0.00000 -0.01522 -0.01504 0.94420 D31 2.13629 0.00015 0.00000 0.01248 0.01409 2.15037 D32 0.00227 0.00020 0.00000 -0.00282 -0.00278 -0.00051 D33 -0.45502 0.00086 0.00000 -0.00732 -0.00680 -0.46182 D34 -1.70915 0.00054 0.00000 -0.05760 -0.05717 -1.76632 D35 1.70744 0.00020 0.00000 0.07257 0.07241 1.77986 D36 0.45971 -0.00033 0.00000 0.00315 0.00261 0.46232 D37 0.00242 0.00033 0.00000 -0.00135 -0.00141 0.00101 D38 -1.25171 0.00001 0.00000 -0.05163 -0.05178 -1.30349 D39 2.16488 -0.00032 0.00000 0.07854 0.07780 2.24269 D40 -1.70957 -0.00006 0.00000 -0.07541 -0.07520 -1.78476 D41 -2.16686 0.00060 0.00000 -0.07990 -0.07921 -2.24607 D42 2.86219 0.00028 0.00000 -0.13019 -0.12958 2.73261 D43 -0.00440 -0.00006 0.00000 -0.00002 0.00000 -0.00440 D44 1.71722 -0.00087 0.00000 0.05094 0.05053 1.76775 D45 1.25993 -0.00021 0.00000 0.04645 0.04651 1.30644 D46 0.00580 -0.00053 0.00000 -0.00384 -0.00386 0.00194 D47 -2.86079 -0.00086 0.00000 0.12633 0.12572 -2.73506 Item Value Threshold Converged? Maximum Force 0.016549 0.000450 NO RMS Force 0.002558 0.000300 NO Maximum Displacement 0.085167 0.001800 NO RMS Displacement 0.026364 0.001200 NO Predicted change in Energy= 5.620403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241292 -0.752616 -0.290323 2 6 0 0.345918 -1.420022 0.501828 3 6 0 0.444104 1.398109 0.501615 4 6 0 1.289038 0.670411 -0.291867 5 1 0 1.798937 -1.282021 -1.062304 6 1 0 0.190387 -2.486123 0.394186 7 1 0 0.354819 2.471221 0.390856 8 1 0 1.878942 1.159465 -1.066576 9 1 0 0.098916 1.039717 1.465736 10 1 0 0.029129 -1.036887 1.466539 11 6 0 -1.480296 -0.639134 -0.234520 12 1 0 -1.344626 -1.200101 -1.151758 13 1 0 -2.000341 -1.185901 0.541940 14 6 0 -1.438528 0.730461 -0.237522 15 1 0 -1.922798 1.310842 0.537609 16 1 0 -1.265161 1.279041 -1.155453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369171 0.000000 3 C 2.426581 2.819841 0.000000 4 C 1.423828 2.426795 1.368602 0.000000 5 H 1.089583 2.139349 3.385929 2.159990 0.000000 6 H 2.139626 1.082751 3.893992 3.411951 2.481664 7 H 3.412178 3.892834 1.082500 2.140512 4.275976 8 H 2.159912 3.385824 2.138909 1.089649 2.442800 9 H 2.757032 2.653384 1.084956 2.154517 3.830342 10 H 2.153303 1.085272 2.651885 2.755763 3.096346 11 C 2.724525 2.118266 2.897511 3.063887 3.442659 12 H 2.762116 2.375005 3.561446 3.342815 3.145902 13 H 3.374697 2.358252 3.557253 3.867963 4.125209 14 C 3.063288 2.890581 2.129878 2.728767 3.900195 15 H 3.867143 3.550488 2.368784 3.378472 4.809778 16 H 3.340416 3.553462 2.383618 2.764080 3.994547 6 7 8 9 10 6 H 0.000000 7 H 4.960071 0.000000 8 H 4.274968 2.483497 0.000000 9 H 3.686209 1.808329 3.097650 0.000000 10 H 1.810036 3.683747 3.829157 2.077777 0.000000 11 C 2.568623 3.665113 3.900225 2.864145 2.308718 12 H 2.529834 4.329708 3.995773 3.735221 2.961304 13 H 2.551803 4.352487 4.810083 3.195881 2.235137 14 C 3.660441 2.577052 3.446299 2.315267 2.860308 15 H 4.347766 2.560382 4.129110 2.241039 3.191358 16 H 4.323940 2.537065 3.147631 2.964559 3.730087 11 12 13 14 15 11 C 0.000000 12 H 1.083705 0.000000 13 H 1.082724 1.816253 0.000000 14 C 1.370235 2.138157 2.143744 0.000000 15 H 2.143454 3.081084 2.497951 1.082676 0.000000 16 H 2.138643 2.480418 3.081813 1.083325 1.816578 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 -1.249405 0.735723 -0.278278 2 6 0 -0.354755 1.415118 0.504443 3 6 0 -0.414935 -1.404081 0.504788 4 6 0 -1.277975 -0.687817 -0.279559 5 1 0 -1.822297 1.257584 -1.044208 6 1 0 -0.214762 2.483223 0.395340 7 1 0 -0.312372 -2.475887 0.392904 8 1 0 -1.869420 -1.184759 -1.048049 9 1 0 -0.064400 -1.041095 1.465254 10 1 0 -0.022610 1.036262 1.465673 11 6 0 1.473905 0.658945 -0.251374 12 1 0 1.320958 1.218058 -1.167024 13 1 0 1.994741 1.212652 0.519618 14 6 0 1.450575 -0.711088 -0.254167 15 1 0 1.950824 -1.284910 0.515682 16 1 0 1.274888 -1.261930 -1.170301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4121750 3.8555374 2.4478697 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 144.1019901969 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\2nd attempt\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000043 -0.005462 -0.006601 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112947470464 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 0.002007581 0.005855095 -0.003182398 2 6 0.003880763 -0.005684609 0.005129770 3 6 0.003392190 0.005518448 0.004802406 4 6 0.001609523 -0.005932649 -0.002996017 5 1 0.000329976 0.000116357 0.000131180 6 1 0.000046309 -0.000144611 0.000178267 7 1 0.000273716 0.000183115 0.000106382 8 1 0.000364861 -0.000131452 0.000161936 9 1 0.000181952 -0.000356755 0.000492446 10 1 0.000139921 0.000160988 0.000565541 11 6 -0.006943981 -0.002506150 -0.003289179 12 1 0.000580956 -0.000412946 -0.000056100 13 1 -0.000118598 -0.000084977 0.000435707 14 6 -0.006628024 0.002853189 -0.002873080 15 1 0.000188921 0.000162329 0.000391557 16 1 0.000693934 0.000404627 0.000001581 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943981 RMS 0.002747736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005283613 RMS 0.001245141 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03711 0.00169 0.00618 0.00848 0.01039 Eigenvalues --- 0.01194 0.01325 0.01500 0.01602 0.01871 Eigenvalues --- 0.02110 0.02317 0.02617 0.02670 0.03076 Eigenvalues --- 0.03400 0.03997 0.04287 0.04636 0.05427 Eigenvalues --- 0.05845 0.06089 0.06606 0.08050 0.09178 Eigenvalues --- 0.10749 0.10967 0.12137 0.21797 0.22678 Eigenvalues --- 0.25008 0.26090 0.26437 0.27073 0.27238 Eigenvalues --- 0.27331 0.27685 0.27922 0.40095 0.60474 Eigenvalues --- 0.61929 0.69262 Eigenvectors required to have negative eigenvalues: R10 R6 D21 D2 D22 1 -0.53869 -0.50523 0.23617 -0.20737 0.19776 D5 D47 A17 D42 R13 1 -0.17220 0.16899 -0.16467 -0.16417 -0.12586 RFO step: Lambda0=9.735498150D-04 Lambda=-5.66284964D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01236332 RMS(Int)= 0.00032489 Iteration 2 RMS(Cart)= 0.00023328 RMS(Int)= 0.00018000 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58736 0.00489 0.00000 0.02223 0.02225 2.60961 R2 2.69064 -0.00258 0.00000 -0.02977 -0.02974 2.66090 R3 2.05901 0.00002 0.00000 0.00009 0.00009 2.05910 R4 2.04610 0.00012 0.00000 -0.00046 -0.00046 2.04564 R5 2.05087 0.00016 0.00000 0.00076 0.00106 2.05193 R6 4.00294 0.00483 0.00000 -0.05492 -0.05487 3.94807 R7 2.58628 0.00477 0.00000 0.02235 0.02235 2.60863 R8 2.04563 0.00015 0.00000 -0.00043 -0.00043 2.04520 R9 2.05027 -0.00001 0.00000 0.00128 0.00157 2.05184 R10 4.02489 0.00519 0.00000 -0.06425 -0.06424 3.96065 R11 2.05914 0.00002 0.00000 0.00012 0.00012 2.05926 R12 4.37522 0.00166 0.00000 0.02822 0.02805 4.40327 R13 4.36284 0.00163 0.00000 0.03916 0.03889 4.40174 R14 4.22380 0.00092 0.00000 0.08724 0.08735 4.31115 R15 2.04791 0.00033 0.00000 -0.00001 -0.00001 2.04789 R16 2.04605 0.00009 0.00000 0.00079 0.00076 2.04681 R17 2.58937 0.00528 0.00000 0.02466 0.02463 2.61400 R18 2.04596 0.00028 0.00000 0.00061 0.00061 2.04657 R19 2.04719 0.00031 0.00000 0.00022 0.00022 2.04741 A1 2.10567 0.00058 0.00000 -0.00139 -0.00141 2.10427 A2 2.10339 -0.00007 0.00000 -0.00752 -0.00753 2.09585 A3 2.05745 -0.00039 0.00000 0.01025 0.01025 2.06771 A4 2.11341 0.00020 0.00000 -0.00641 -0.00655 2.10686 A5 2.13305 0.00015 0.00000 -0.00931 -0.00969 2.12336 A6 1.75481 0.00045 0.00000 -0.00593 -0.00595 1.74885 A7 1.97582 -0.00008 0.00000 0.00083 0.00034 1.97617 A8 1.77683 0.00012 0.00000 0.00224 0.00220 1.77903 A9 2.11612 0.00020 0.00000 -0.00774 -0.00790 2.10823 A10 2.13647 0.00006 0.00000 -0.01128 -0.01172 2.12475 A11 1.74957 0.00047 0.00000 -0.00408 -0.00411 1.74547 A12 1.97376 0.00002 0.00000 0.00317 0.00255 1.97631 A13 1.77454 0.00018 0.00000 0.00600 0.00600 1.78053 A14 2.10607 0.00057 0.00000 -0.00145 -0.00149 2.10458 A15 2.05725 -0.00038 0.00000 0.01025 0.01027 2.06751 A16 2.10341 -0.00007 0.00000 -0.00756 -0.00755 2.09586 A17 1.44425 0.00150 0.00000 -0.04143 -0.04139 1.40286 A18 1.56626 0.00010 0.00000 0.01987 0.02012 1.58638 A19 1.54943 -0.00031 0.00000 0.02528 0.02523 1.57466 A20 1.92086 -0.00043 0.00000 -0.00177 -0.00178 1.91908 A21 2.04046 -0.00016 0.00000 0.01748 0.01733 2.05779 A22 1.72530 -0.00006 0.00000 -0.00278 -0.00258 1.72272 A23 1.98855 -0.00014 0.00000 0.00130 0.00076 1.98931 A24 2.10799 -0.00011 0.00000 -0.00546 -0.00576 2.10223 A25 2.11878 0.00050 0.00000 -0.01192 -0.01211 2.10668 A26 1.91719 -0.00057 0.00000 0.00247 0.00245 1.91964 A27 1.54967 0.00004 0.00000 0.02102 0.02099 1.57066 A28 1.56466 0.00010 0.00000 0.01858 0.01884 1.58350 A29 1.72353 -0.00016 0.00000 -0.00099 -0.00081 1.72272 A30 1.26477 0.00008 0.00000 0.02261 0.02281 1.28758 A31 2.03693 -0.00021 0.00000 0.01806 0.01792 2.05485 A32 2.11836 0.00037 0.00000 -0.01078 -0.01099 2.10737 A33 2.10934 -0.00010 0.00000 -0.00593 -0.00625 2.10308 A34 1.98970 -0.00010 0.00000 0.00120 0.00074 1.99044 D1 2.96707 0.00054 0.00000 0.00181 0.00178 2.96885 D2 -0.56743 0.00139 0.00000 -0.04416 -0.04414 -0.61157 D3 1.03312 -0.00002 0.00000 0.00601 0.00604 1.03916 D4 0.02477 -0.00010 0.00000 -0.00724 -0.00725 0.01752 D5 2.77346 0.00075 0.00000 -0.05321 -0.05317 2.72028 D6 -1.90917 -0.00066 0.00000 -0.00304 -0.00300 -1.91217 D7 0.00386 0.00000 0.00000 -0.00356 -0.00356 0.00030 D8 -2.94481 -0.00069 0.00000 -0.00995 -0.01001 -2.95482 D9 2.95127 0.00066 0.00000 0.00331 0.00337 2.95464 D10 0.00260 -0.00003 0.00000 -0.00308 -0.00307 -0.00047 D11 2.14266 -0.00060 0.00000 0.01673 0.01677 2.15943 D12 -1.36371 0.00024 0.00000 -0.02723 -0.02724 -1.39095 D13 1.24097 0.00048 0.00000 -0.00200 -0.00217 1.23881 D14 -3.05346 0.00033 0.00000 -0.00156 -0.00149 -3.05494 D15 -0.90397 0.00065 0.00000 -0.00421 -0.00425 -0.90821 D16 -0.94303 0.00003 0.00000 0.00643 0.00642 -0.93661 D17 1.04573 -0.00011 0.00000 0.00687 0.00710 1.05283 D18 -3.08797 0.00021 0.00000 0.00421 0.00434 -3.08363 D19 -2.96193 -0.00058 0.00000 -0.00399 -0.00395 -2.96588 D20 -0.01837 0.00010 0.00000 0.00455 0.00458 -0.01379 D21 0.56015 -0.00149 0.00000 0.04645 0.04640 0.60655 D22 -2.77947 -0.00082 0.00000 0.05499 0.05494 -2.72454 D23 -1.03343 0.00007 0.00000 -0.00270 -0.00272 -1.03615 D24 1.91014 0.00074 0.00000 0.00584 0.00581 1.91595 D25 0.90499 -0.00075 0.00000 0.00485 0.00490 0.90989 D26 3.05334 -0.00045 0.00000 0.00245 0.00243 3.05577 D27 -1.23989 -0.00055 0.00000 0.00283 0.00295 -1.23694 D28 3.08908 -0.00028 0.00000 -0.00290 -0.00305 3.08603 D29 -1.04575 0.00002 0.00000 -0.00530 -0.00552 -1.05127 D30 0.94420 -0.00008 0.00000 -0.00492 -0.00499 0.93921 D31 2.15037 0.00017 0.00000 0.00812 0.00816 2.15854 D32 -0.00051 0.00007 0.00000 -0.00074 -0.00074 -0.00125 D33 -0.46182 0.00023 0.00000 0.00212 0.00252 -0.45930 D34 -1.76632 0.00024 0.00000 -0.02385 -0.02360 -1.78993 D35 1.77986 -0.00026 0.00000 0.02154 0.02168 1.80153 D36 0.46232 -0.00003 0.00000 -0.00459 -0.00498 0.45734 D37 0.00101 0.00013 0.00000 -0.00173 -0.00172 -0.00071 D38 -1.30349 0.00013 0.00000 -0.02771 -0.02784 -1.33133 D39 2.24269 -0.00036 0.00000 0.01769 0.01744 2.26012 D40 -1.78476 0.00030 0.00000 -0.02196 -0.02210 -1.80686 D41 -2.24607 0.00046 0.00000 -0.01910 -0.01884 -2.26491 D42 2.73261 0.00047 0.00000 -0.04507 -0.04496 2.68764 D43 -0.00440 -0.00003 0.00000 0.00032 0.00031 -0.00408 D44 1.76775 -0.00038 0.00000 0.02427 0.02402 1.79177 D45 1.30644 -0.00022 0.00000 0.02713 0.02728 1.33372 D46 0.00194 -0.00021 0.00000 0.00116 0.00115 0.00309 D47 -2.73506 -0.00070 0.00000 0.04655 0.04643 -2.68863 Item Value Threshold Converged? Maximum Force 0.005284 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.049963 0.001800 NO RMS Displacement 0.012371 0.001200 NO Predicted change in Energy= 2.107446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234311 -0.744007 -0.297187 2 6 0 0.332714 -1.416033 0.504384 3 6 0 0.427456 1.395060 0.502585 4 6 0 1.281375 0.663295 -0.297995 5 1 0 1.791884 -1.282820 -1.062748 6 1 0 0.181930 -2.482231 0.393436 7 1 0 0.345449 2.468280 0.389481 8 1 0 1.874134 1.162616 -1.064018 9 1 0 0.121888 1.043111 1.483245 10 1 0 0.055568 -1.044250 1.486218 11 6 0 -1.463914 -0.646617 -0.233866 12 1 0 -1.342329 -1.202046 -1.156425 13 1 0 -2.012352 -1.180629 0.532427 14 6 0 -1.419535 0.735937 -0.236953 15 1 0 -1.929821 1.307936 0.528104 16 1 0 -1.259027 1.278860 -1.160703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380946 0.000000 3 C 2.422036 2.812690 0.000000 4 C 1.408089 2.422266 1.380429 0.000000 5 H 1.089629 2.145419 3.388654 2.152402 0.000000 6 H 2.146134 1.082508 3.886591 3.403115 2.480123 7 H 3.402995 3.886033 1.082274 2.146287 4.274564 8 H 2.152351 3.388996 2.145030 1.089714 2.446820 9 H 2.757030 2.655185 1.085788 2.159047 3.831570 10 H 2.158730 1.085832 2.656327 2.757124 3.093370 11 C 2.700725 2.089231 2.878904 3.042465 3.419360 12 H 2.754481 2.368511 3.553789 3.331699 3.136653 13 H 3.379308 2.357019 3.547919 3.865009 4.126408 14 C 3.039204 2.872444 2.095885 2.702576 3.882079 15 H 3.860480 3.541135 2.359024 3.377837 4.805613 16 H 3.324814 3.545223 2.371551 2.752604 3.984955 6 7 8 9 10 6 H 0.000000 7 H 4.953212 0.000000 8 H 4.274651 2.480785 0.000000 9 H 3.690437 1.810361 3.094059 0.000000 10 H 1.810505 3.691170 3.831599 2.088417 0.000000 11 C 2.543971 3.655809 3.886521 2.884168 2.329298 12 H 2.522758 4.325472 3.993219 3.761984 2.993757 13 H 2.555066 4.346745 4.810843 3.225532 2.281362 14 C 3.649477 2.551195 3.422623 2.330112 2.883455 15 H 4.340852 2.557824 4.126263 2.278582 3.223745 16 H 4.317118 2.528267 3.136808 2.992151 3.759149 11 12 13 14 15 11 C 0.000000 12 H 1.083697 0.000000 13 H 1.083124 1.817034 0.000000 14 C 1.383270 2.146431 2.148627 0.000000 15 H 2.148941 3.079415 2.489937 1.082999 0.000000 16 H 2.146734 2.482308 3.079492 1.083441 1.817383 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 -1.240696 0.732811 -0.281656 2 6 0 -0.334868 1.413019 0.508158 3 6 0 -0.404501 -1.398810 0.507792 4 6 0 -1.275189 -0.674855 -0.281751 5 1 0 -1.812898 1.266477 -1.039995 6 1 0 -0.195062 2.480500 0.395194 7 1 0 -0.314374 -2.471275 0.393718 8 1 0 -1.873302 -1.179597 -1.040021 9 1 0 -0.089457 -1.043958 1.484400 10 1 0 -0.041760 1.043913 1.486361 11 6 0 1.458884 0.659545 -0.253167 12 1 0 1.320442 1.213690 -1.174121 13 1 0 2.012375 1.198580 0.505942 14 6 0 1.426826 -0.723351 -0.255577 15 1 0 1.952036 -1.290623 0.502870 16 1 0 1.259265 -1.267862 -1.177139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4148110 3.9064754 2.4750000 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 144.2591181337 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\2nd attempt\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000076 -0.001219 0.002157 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112606491034 A.U. after 14 cycles NFock= 13 Conv=0.90D-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 0.003418964 0.005071843 -0.003187284 2 6 -0.008169377 -0.000659508 0.000694303 3 6 -0.008374675 0.001077355 0.000765282 4 6 0.003164513 -0.005345108 -0.003239113 5 1 0.000360963 -0.000053233 0.000247331 6 1 0.000162123 -0.000147380 0.000185376 7 1 0.000193140 0.000157095 0.000159469 8 1 0.000360003 0.000026520 0.000242761 9 1 0.000610113 0.000045698 0.000385711 10 1 0.000492072 -0.000047836 0.000390939 11 6 0.004679089 -0.007862440 0.002041396 12 1 -0.000364776 0.000038189 -0.000360585 13 1 -0.000615625 0.000043059 -0.000007598 14 6 0.005137539 0.007659269 0.002128906 15 1 -0.000650428 -0.000008205 -0.000069768 16 1 -0.000403638 0.000004682 -0.000377127 ------------------------------------------------------------------- Cartesian Forces: Max 0.008374675 RMS 0.002945715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006120981 RMS 0.001181966 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07887 0.00170 0.00763 0.00890 0.01039 Eigenvalues --- 0.01274 0.01407 0.01514 0.01668 0.01896 Eigenvalues --- 0.02110 0.02361 0.02633 0.02851 0.03190 Eigenvalues --- 0.03386 0.04023 0.04285 0.04753 0.05428 Eigenvalues --- 0.05834 0.06223 0.06612 0.08037 0.09181 Eigenvalues --- 0.10748 0.10970 0.12133 0.21754 0.22645 Eigenvalues --- 0.24989 0.26090 0.26434 0.27068 0.27235 Eigenvalues --- 0.27320 0.27685 0.27919 0.39539 0.60468 Eigenvalues --- 0.61900 0.68076 Eigenvectors required to have negative eigenvalues: R10 R6 D21 D22 D2 1 -0.54914 -0.50092 0.22774 0.20932 -0.19503 D5 A17 D47 D42 R2 1 -0.17919 -0.17776 0.15291 -0.14501 -0.13584 RFO step: Lambda0=7.804625354D-04 Lambda=-2.16173354D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00717025 RMS(Int)= 0.00007803 Iteration 2 RMS(Cart)= 0.00005988 RMS(Int)= 0.00004447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60961 0.00532 0.00000 -0.00287 -0.00286 2.60675 R2 2.66090 -0.00250 0.00000 0.00565 0.00565 2.66655 R3 2.05910 0.00004 0.00000 0.00020 0.00020 2.05930 R4 2.04564 0.00010 0.00000 -0.00090 -0.00090 2.04474 R5 2.05193 0.00029 0.00000 -0.00051 -0.00043 2.05150 R6 3.94807 -0.00350 0.00000 0.04720 0.04722 3.99530 R7 2.60863 0.00548 0.00000 -0.00236 -0.00237 2.60627 R8 2.04520 0.00012 0.00000 -0.00070 -0.00070 2.04450 R9 2.05184 0.00035 0.00000 -0.00054 -0.00050 2.05135 R10 3.96065 -0.00398 0.00000 0.04264 0.04265 4.00330 R11 2.05926 0.00004 0.00000 0.00013 0.00013 2.05939 R12 4.40327 -0.00060 0.00000 0.00553 0.00550 4.40877 R13 4.40174 -0.00089 0.00000 0.00084 0.00081 4.40254 R14 4.31115 -0.00014 0.00000 -0.01798 -0.01798 4.29317 R15 2.04789 0.00025 0.00000 -0.00045 -0.00045 2.04744 R16 2.04681 0.00048 0.00000 -0.00025 -0.00026 2.04654 R17 2.61400 0.00612 0.00000 -0.00367 -0.00367 2.61033 R18 2.04657 0.00025 0.00000 -0.00038 -0.00038 2.04619 R19 2.04741 0.00026 0.00000 -0.00025 -0.00025 2.04715 A1 2.10427 0.00009 0.00000 0.00336 0.00336 2.10762 A2 2.09585 0.00001 0.00000 0.00086 0.00085 2.09670 A3 2.06771 -0.00009 0.00000 -0.00277 -0.00278 2.06492 A4 2.10686 0.00011 0.00000 0.00415 0.00412 2.11098 A5 2.12336 -0.00032 0.00000 0.00238 0.00221 2.12558 A6 1.74885 -0.00046 0.00000 -0.00389 -0.00391 1.74494 A7 1.97617 -0.00008 0.00000 0.00214 0.00208 1.97825 A8 1.77903 0.00009 0.00000 0.00432 0.00432 1.78334 A9 2.10823 0.00002 0.00000 0.00327 0.00326 2.11149 A10 2.12475 -0.00051 0.00000 0.00104 0.00096 2.12571 A11 1.74547 -0.00043 0.00000 -0.00249 -0.00250 1.74296 A12 1.97631 0.00002 0.00000 0.00259 0.00252 1.97883 A13 1.78053 0.00012 0.00000 0.00218 0.00217 1.78271 A14 2.10458 0.00013 0.00000 0.00334 0.00332 2.10790 A15 2.06751 -0.00011 0.00000 -0.00281 -0.00282 2.06470 A16 2.09586 -0.00001 0.00000 0.00083 0.00083 2.09669 A17 1.40286 -0.00109 0.00000 0.01981 0.01984 1.42271 A18 1.58638 0.00005 0.00000 -0.01430 -0.01424 1.57214 A19 1.57466 0.00039 0.00000 -0.01058 -0.01058 1.56408 A20 1.91908 -0.00003 0.00000 -0.00035 -0.00035 1.91873 A21 2.05779 0.00027 0.00000 -0.01426 -0.01431 2.04348 A22 1.72272 -0.00023 0.00000 -0.00072 -0.00065 1.72207 A23 1.98931 0.00014 0.00000 0.00386 0.00367 1.99298 A24 2.10223 0.00003 0.00000 0.00373 0.00363 2.10585 A25 2.10668 -0.00033 0.00000 0.00324 0.00318 2.10986 A26 1.91964 0.00001 0.00000 -0.00206 -0.00206 1.91757 A27 1.57066 0.00024 0.00000 -0.00720 -0.00720 1.56346 A28 1.58350 0.00007 0.00000 -0.01298 -0.01293 1.57056 A29 1.72272 -0.00025 0.00000 -0.00143 -0.00139 1.72133 A30 1.28758 0.00024 0.00000 -0.00600 -0.00600 1.28158 A31 2.05485 0.00029 0.00000 -0.01363 -0.01365 2.04120 A32 2.10737 -0.00020 0.00000 0.00322 0.00317 2.11054 A33 2.10308 0.00001 0.00000 0.00344 0.00334 2.10642 A34 1.99044 0.00007 0.00000 0.00276 0.00264 1.99308 D1 2.96885 0.00006 0.00000 0.00491 0.00492 2.97377 D2 -0.61157 -0.00075 0.00000 0.02899 0.02899 -0.58258 D3 1.03916 0.00023 0.00000 0.00059 0.00063 1.03979 D4 0.01752 -0.00002 0.00000 -0.00370 -0.00371 0.01381 D5 2.72028 -0.00083 0.00000 0.02037 0.02036 2.74064 D6 -1.91217 0.00016 0.00000 -0.00802 -0.00800 -1.92017 D7 0.00030 0.00001 0.00000 0.00128 0.00128 0.00158 D8 -2.95482 -0.00008 0.00000 -0.00705 -0.00705 -2.96186 D9 2.95464 0.00010 0.00000 0.01013 0.01013 2.96478 D10 -0.00047 0.00000 0.00000 0.00180 0.00180 0.00133 D11 2.15943 0.00034 0.00000 -0.01772 -0.01769 2.14174 D12 -1.39095 -0.00037 0.00000 0.00517 0.00518 -1.38577 D13 1.23881 -0.00008 0.00000 -0.00168 -0.00174 1.23706 D14 -3.05494 0.00007 0.00000 0.00182 0.00180 -3.05314 D15 -0.90821 -0.00013 0.00000 0.00066 0.00062 -0.90759 D16 -0.93661 -0.00005 0.00000 -0.00628 -0.00629 -0.94290 D17 1.05283 0.00009 0.00000 -0.00278 -0.00274 1.05008 D18 -3.08363 -0.00010 0.00000 -0.00393 -0.00393 -3.08755 D19 -2.96588 -0.00023 0.00000 -0.00612 -0.00613 -2.97201 D20 -0.01379 -0.00014 0.00000 0.00196 0.00197 -0.01181 D21 0.60655 0.00104 0.00000 -0.02591 -0.02591 0.58064 D22 -2.72454 0.00113 0.00000 -0.01783 -0.01781 -2.74235 D23 -1.03615 -0.00037 0.00000 -0.00383 -0.00386 -1.04001 D24 1.91595 -0.00028 0.00000 0.00425 0.00424 1.92019 D25 0.90989 0.00015 0.00000 -0.00220 -0.00219 0.90770 D26 3.05577 0.00004 0.00000 -0.00229 -0.00231 3.05346 D27 -1.23694 0.00011 0.00000 0.00030 0.00031 -1.23663 D28 3.08603 0.00006 0.00000 0.00119 0.00118 3.08721 D29 -1.05127 -0.00005 0.00000 0.00110 0.00106 -1.05021 D30 0.93921 0.00002 0.00000 0.00369 0.00368 0.94289 D31 2.15854 0.00004 0.00000 -0.00453 -0.00443 2.15411 D32 -0.00125 -0.00004 0.00000 0.00120 0.00122 -0.00003 D33 -0.45930 -0.00012 0.00000 0.00236 0.00242 -0.45688 D34 -1.78993 -0.00025 0.00000 0.01013 0.01018 -1.77975 D35 1.80153 0.00006 0.00000 -0.01492 -0.01490 1.78663 D36 0.45734 0.00008 0.00000 0.00037 0.00030 0.45764 D37 -0.00071 0.00000 0.00000 0.00152 0.00150 0.00079 D38 -1.33133 -0.00013 0.00000 0.00930 0.00926 -1.32207 D39 2.26012 0.00018 0.00000 -0.01576 -0.01582 2.24430 D40 -1.80686 -0.00010 0.00000 0.01767 0.01767 -1.78920 D41 -2.26491 -0.00018 0.00000 0.01883 0.01887 -2.24605 D42 2.68764 -0.00031 0.00000 0.02660 0.02663 2.71427 D43 -0.00408 0.00000 0.00000 0.00155 0.00155 -0.00254 D44 1.79177 0.00027 0.00000 -0.01081 -0.01084 1.78093 D45 1.33372 0.00019 0.00000 -0.00966 -0.00964 1.32408 D46 0.00309 0.00005 0.00000 -0.00188 -0.00188 0.00121 D47 -2.68863 0.00037 0.00000 -0.02694 -0.02696 -2.71560 Item Value Threshold Converged? Maximum Force 0.006121 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.028109 0.001800 NO RMS Displacement 0.007171 0.001200 NO Predicted change in Energy= 2.857108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236532 -0.746214 -0.297800 2 6 0 0.341979 -1.421838 0.506031 3 6 0 0.435708 1.398796 0.503668 4 6 0 1.282608 0.664112 -0.299530 5 1 0 1.798546 -1.282607 -1.061959 6 1 0 0.194491 -2.488541 0.400298 7 1 0 0.356642 2.472280 0.394616 8 1 0 1.877447 1.160641 -1.065854 9 1 0 0.116354 1.040049 1.477156 10 1 0 0.046769 -1.041078 1.478868 11 6 0 -1.478111 -0.644114 -0.237166 12 1 0 -1.343274 -1.202477 -1.155823 13 1 0 -2.014665 -1.182187 0.534484 14 6 0 -1.434410 0.736520 -0.239231 15 1 0 -1.934539 1.310248 0.530939 16 1 0 -1.262346 1.282874 -1.158712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379434 0.000000 3 C 2.425848 2.822192 0.000000 4 C 1.411080 2.425881 1.379177 0.000000 5 H 1.089732 2.144660 3.390935 2.153417 0.000000 6 H 2.146833 1.082029 3.896185 3.407782 2.483035 7 H 3.407690 3.895739 1.081902 2.146794 4.277836 8 H 2.153317 3.390824 2.144465 1.089783 2.444525 9 H 2.756085 2.656102 1.085525 2.158261 3.830354 10 H 2.158479 1.085605 2.656177 2.756388 3.095620 11 C 2.717239 2.114219 2.895690 3.055637 3.438669 12 H 2.756769 2.376963 3.561644 3.333564 3.144243 13 H 3.384235 2.368968 3.559037 3.869936 4.135129 14 C 3.055464 2.893005 2.118454 2.718651 3.899457 15 H 3.869307 3.556325 2.372056 3.384849 4.816238 16 H 3.332081 3.558188 2.379146 2.756420 3.995012 6 7 8 9 10 6 H 0.000000 7 H 4.963474 0.000000 8 H 4.277671 2.483187 0.000000 9 H 3.690078 1.811330 3.095625 0.000000 10 H 1.811156 3.689893 3.830739 2.082291 0.000000 11 C 2.570189 3.671155 3.899184 2.884030 2.329724 12 H 2.537754 4.335599 3.995681 3.753934 2.983265 13 H 2.570007 4.358645 4.816478 3.219970 2.271846 14 C 3.669242 2.573420 3.439707 2.333020 2.881945 15 H 4.356677 2.572627 4.135622 2.274752 3.217590 16 H 4.333182 2.539417 3.143544 2.984557 3.751183 11 12 13 14 15 11 C 0.000000 12 H 1.083458 0.000000 13 H 1.082984 1.818878 0.000000 14 C 1.381327 2.146662 2.148666 0.000000 15 H 2.148917 3.083594 2.493725 1.082800 0.000000 16 H 2.146878 2.486671 3.083735 1.083308 1.818657 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 -1.254434 0.715540 -0.284566 2 6 0 -0.367952 1.413404 0.509142 3 6 0 -0.392919 -1.408677 0.509305 4 6 0 -1.266135 -0.695491 -0.285042 5 1 0 -1.837609 1.237468 -1.042864 6 1 0 -0.247665 2.483300 0.401243 7 1 0 -0.288897 -2.480003 0.399975 8 1 0 -1.856969 -1.206980 -1.044595 9 1 0 -0.071869 -1.041477 1.479076 10 1 0 -0.053018 1.040729 1.478920 11 6 0 1.462389 0.679670 -0.253360 12 1 0 1.304028 1.233847 -1.170797 13 1 0 1.994002 1.231275 0.512130 14 6 0 1.452334 -0.701620 -0.254212 15 1 0 1.974621 -1.262375 0.510789 16 1 0 1.283680 -1.252740 -1.171478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3979423 3.8639719 2.4536847 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 144.0325104192 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\2nd attempt\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000224 0.001291 -0.007675 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112859750597 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 -0.000063524 -0.000564044 0.000027174 2 6 0.000530841 -0.000118242 0.000264733 3 6 0.000357878 0.000063762 0.000203363 4 6 0.000040339 0.000543478 -0.000018065 5 1 -0.000029864 -0.000010071 -0.000029077 6 1 -0.000080653 0.000056069 -0.000046923 7 1 -0.000063667 -0.000028511 -0.000015925 8 1 -0.000009598 0.000012668 -0.000013777 9 1 -0.000026408 0.000009046 -0.000023181 10 1 0.000038784 0.000005669 0.000012041 11 6 -0.000612291 0.000265688 -0.000272259 12 1 0.000083927 0.000008408 0.000065515 13 1 0.000086264 0.000002176 -0.000025736 14 6 -0.000446065 -0.000231133 -0.000191083 15 1 0.000122069 -0.000001713 0.000020845 16 1 0.000071966 -0.000013247 0.000042358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612291 RMS 0.000205770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492267 RMS 0.000076739 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08660 0.00171 0.00783 0.00924 0.01037 Eigenvalues --- 0.01290 0.01436 0.01523 0.01694 0.01886 Eigenvalues --- 0.02112 0.02428 0.02633 0.02881 0.03320 Eigenvalues --- 0.03411 0.04062 0.04282 0.04712 0.05438 Eigenvalues --- 0.05841 0.06193 0.06619 0.08040 0.09143 Eigenvalues --- 0.10750 0.10972 0.12135 0.21777 0.22661 Eigenvalues --- 0.24996 0.26090 0.26434 0.27071 0.27235 Eigenvalues --- 0.27316 0.27685 0.27919 0.39454 0.60472 Eigenvalues --- 0.61894 0.67881 Eigenvectors required to have negative eigenvalues: R10 R6 D21 D22 D2 1 -0.54819 -0.50657 0.22246 0.20717 -0.19165 A17 D5 D47 R2 D42 1 -0.18111 -0.17855 0.15094 -0.14552 -0.14264 RFO step: Lambda0=3.620531224D-06 Lambda=-2.85117698D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128146 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60675 -0.00008 0.00000 0.00075 0.00075 2.60750 R2 2.66655 0.00049 0.00000 0.00020 0.00020 2.66676 R3 2.05930 0.00001 0.00000 -0.00016 -0.00016 2.05913 R4 2.04474 -0.00004 0.00000 -0.00017 -0.00017 2.04457 R5 2.05150 -0.00003 0.00000 -0.00001 -0.00001 2.05149 R6 3.99530 0.00034 0.00000 -0.00098 -0.00098 3.99432 R7 2.60627 -0.00002 0.00000 0.00095 0.00095 2.60721 R8 2.04450 -0.00002 0.00000 -0.00003 -0.00003 2.04446 R9 2.05135 -0.00003 0.00000 0.00003 0.00003 2.05138 R10 4.00330 0.00028 0.00000 -0.00511 -0.00511 3.99819 R11 2.05939 0.00001 0.00000 -0.00021 -0.00021 2.05918 R12 4.40877 0.00005 0.00000 0.00011 0.00011 4.40888 R13 4.40254 0.00013 0.00000 0.00499 0.00499 4.40753 R14 4.29317 0.00004 0.00000 0.00572 0.00572 4.29888 R15 2.04744 -0.00005 0.00000 -0.00017 -0.00017 2.04727 R16 2.04654 -0.00009 0.00000 -0.00027 -0.00027 2.04628 R17 2.61033 -0.00014 0.00000 0.00082 0.00082 2.61115 R18 2.04619 -0.00004 0.00000 -0.00008 -0.00008 2.04611 R19 2.04715 -0.00003 0.00000 -0.00002 -0.00002 2.04713 A1 2.10762 -0.00005 0.00000 -0.00091 -0.00091 2.10672 A2 2.09670 0.00001 0.00000 0.00023 0.00023 2.09693 A3 2.06492 0.00003 0.00000 0.00055 0.00055 2.06547 A4 2.11098 -0.00002 0.00000 0.00014 0.00014 2.11112 A5 2.12558 0.00003 0.00000 -0.00054 -0.00054 2.12503 A6 1.74494 0.00004 0.00000 -0.00052 -0.00052 1.74442 A7 1.97825 0.00002 0.00000 0.00035 0.00035 1.97860 A8 1.78334 -0.00005 0.00000 -0.00237 -0.00237 1.78098 A9 2.11149 -0.00001 0.00000 -0.00011 -0.00011 2.11137 A10 2.12571 0.00003 0.00000 -0.00038 -0.00038 2.12534 A11 1.74296 0.00005 0.00000 0.00074 0.00074 1.74371 A12 1.97883 0.00001 0.00000 -0.00016 -0.00016 1.97867 A13 1.78271 -0.00005 0.00000 -0.00153 -0.00153 1.78118 A14 2.10790 -0.00007 0.00000 -0.00111 -0.00111 2.10678 A15 2.06470 0.00005 0.00000 0.00071 0.00071 2.06541 A16 2.09669 0.00002 0.00000 0.00026 0.00026 2.09695 A17 1.42271 0.00007 0.00000 -0.00332 -0.00332 1.41939 A18 1.57214 -0.00002 0.00000 0.00051 0.00051 1.57265 A19 1.56408 -0.00005 0.00000 -0.00021 -0.00021 1.56387 A20 1.91873 0.00000 0.00000 -0.00074 -0.00074 1.91799 A21 2.04348 -0.00004 0.00000 0.00021 0.00020 2.04368 A22 1.72207 0.00000 0.00000 -0.00107 -0.00107 1.72100 A23 1.99298 -0.00001 0.00000 0.00029 0.00029 1.99327 A24 2.10585 0.00002 0.00000 -0.00022 -0.00022 2.10563 A25 2.10986 0.00001 0.00000 0.00015 0.00015 2.11001 A26 1.91757 0.00002 0.00000 0.00015 0.00015 1.91773 A27 1.56346 -0.00005 0.00000 -0.00011 -0.00011 1.56335 A28 1.57056 -0.00002 0.00000 0.00104 0.00104 1.57160 A29 1.72133 0.00002 0.00000 -0.00027 -0.00027 1.72106 A30 1.28158 -0.00004 0.00000 0.00014 0.00014 1.28172 A31 2.04120 -0.00004 0.00000 0.00120 0.00120 2.04240 A32 2.11054 0.00000 0.00000 -0.00020 -0.00020 2.11034 A33 2.10642 0.00002 0.00000 -0.00053 -0.00053 2.10589 A34 1.99308 0.00000 0.00000 0.00033 0.00033 1.99342 D1 2.97377 -0.00005 0.00000 -0.00185 -0.00185 2.97192 D2 -0.58258 0.00005 0.00000 -0.00193 -0.00193 -0.58451 D3 1.03979 -0.00002 0.00000 0.00139 0.00139 1.04118 D4 0.01381 -0.00003 0.00000 -0.00109 -0.00109 0.01272 D5 2.74064 0.00007 0.00000 -0.00117 -0.00117 2.73947 D6 -1.92017 0.00000 0.00000 0.00215 0.00215 -1.91802 D7 0.00158 -0.00001 0.00000 -0.00145 -0.00145 0.00013 D8 -2.96186 0.00001 0.00000 -0.00061 -0.00061 -2.96247 D9 2.96478 -0.00003 0.00000 -0.00223 -0.00223 2.96255 D10 0.00133 -0.00001 0.00000 -0.00138 -0.00138 -0.00005 D11 2.14174 -0.00002 0.00000 0.00136 0.00136 2.14310 D12 -1.38577 0.00006 0.00000 0.00126 0.00126 -1.38451 D13 1.23706 -0.00002 0.00000 -0.00172 -0.00172 1.23535 D14 -3.05314 -0.00003 0.00000 -0.00143 -0.00143 -3.05457 D15 -0.90759 -0.00004 0.00000 -0.00152 -0.00152 -0.90911 D16 -0.94290 0.00000 0.00000 -0.00080 -0.00080 -0.94370 D17 1.05008 -0.00001 0.00000 -0.00052 -0.00052 1.04956 D18 -3.08755 -0.00002 0.00000 -0.00061 -0.00061 -3.08816 D19 -2.97201 0.00005 0.00000 0.00111 0.00111 -2.97090 D20 -0.01181 0.00003 0.00000 0.00029 0.00029 -0.01153 D21 0.58064 -0.00005 0.00000 0.00305 0.00305 0.58369 D22 -2.74235 -0.00007 0.00000 0.00223 0.00223 -2.74012 D23 -1.04001 0.00003 0.00000 -0.00030 -0.00030 -1.04031 D24 1.92019 0.00001 0.00000 -0.00112 -0.00112 1.91906 D25 0.90770 0.00003 0.00000 0.00102 0.00102 0.90872 D26 3.05346 0.00002 0.00000 0.00079 0.00079 3.05425 D27 -1.23663 0.00002 0.00000 0.00112 0.00112 -1.23551 D28 3.08721 0.00003 0.00000 0.00063 0.00063 3.08784 D29 -1.05021 0.00002 0.00000 0.00040 0.00040 -1.04981 D30 0.94289 0.00002 0.00000 0.00073 0.00073 0.94362 D31 2.15411 -0.00002 0.00000 -0.00135 -0.00135 2.15276 D32 -0.00003 0.00000 0.00000 0.00021 0.00021 0.00018 D33 -0.45688 0.00002 0.00000 0.00034 0.00035 -0.45654 D34 -1.77975 0.00005 0.00000 0.00034 0.00034 -1.77941 D35 1.78663 0.00000 0.00000 0.00136 0.00136 1.78799 D36 0.45764 -0.00002 0.00000 -0.00064 -0.00064 0.45701 D37 0.00079 -0.00001 0.00000 -0.00050 -0.00050 0.00029 D38 -1.32207 0.00002 0.00000 -0.00050 -0.00050 -1.32258 D39 2.24430 -0.00003 0.00000 0.00051 0.00051 2.24482 D40 -1.78920 0.00001 0.00000 0.00018 0.00018 -1.78902 D41 -2.24605 0.00003 0.00000 0.00031 0.00031 -2.24573 D42 2.71427 0.00006 0.00000 0.00031 0.00031 2.71458 D43 -0.00254 0.00001 0.00000 0.00133 0.00133 -0.00121 D44 1.78093 -0.00005 0.00000 -0.00048 -0.00049 1.78044 D45 1.32408 -0.00004 0.00000 -0.00035 -0.00035 1.32373 D46 0.00121 0.00000 0.00000 -0.00035 -0.00035 0.00086 D47 -2.71560 -0.00006 0.00000 0.00066 0.00066 -2.71493 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.005307 0.001800 NO RMS Displacement 0.001281 0.001200 NO Predicted change in Energy= 3.847286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236435 -0.746365 -0.298183 2 6 0 0.341799 -1.421131 0.506957 3 6 0 0.434309 1.397712 0.503750 4 6 0 1.282606 0.664065 -0.299783 5 1 0 1.796967 -1.283166 -1.063023 6 1 0 0.192110 -2.487400 0.400847 7 1 0 0.353833 2.471080 0.394761 8 1 0 1.877059 1.161270 -1.065809 9 1 0 0.117016 1.038833 1.477883 10 1 0 0.049379 -1.040097 1.480524 11 6 0 -1.477462 -0.644163 -0.237589 12 1 0 -1.342132 -1.202176 -1.156280 13 1 0 -2.014213 -1.182228 0.533729 14 6 0 -1.433166 0.736887 -0.239386 15 1 0 -1.933456 1.310483 0.530715 16 1 0 -1.261351 1.282859 -1.159129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379831 0.000000 3 C 2.425607 2.820362 0.000000 4 C 1.411186 2.425694 1.379678 0.000000 5 H 1.089647 2.145084 3.390977 2.153790 0.000000 6 H 2.147199 1.081941 3.894014 3.407608 2.483679 7 H 3.407507 3.893846 1.081884 2.147164 4.278099 8 H 2.153769 3.391078 2.144982 1.089671 2.445750 9 H 2.755801 2.654175 1.085543 2.158506 3.830159 10 H 2.158513 1.085600 2.654274 2.755814 3.095606 11 C 2.716496 2.113702 2.893735 3.055045 3.436793 12 H 2.755557 2.376956 3.559615 3.332519 3.141528 13 H 3.383602 2.368244 3.557000 3.869438 4.133388 14 C 3.054548 2.892156 2.115752 2.717419 3.897788 15 H 3.868579 3.555146 2.369525 3.383879 4.814881 16 H 3.331352 3.557737 2.377734 2.755557 3.993373 6 7 8 9 10 6 H 0.000000 7 H 4.961120 0.000000 8 H 4.278192 2.483764 0.000000 9 H 3.687813 1.811234 3.095660 0.000000 10 H 1.811287 3.687809 3.830175 2.080031 0.000000 11 C 2.567605 3.668548 3.898505 2.884038 2.332363 12 H 2.535812 4.332993 3.994653 3.753671 2.985851 13 H 2.566903 4.355871 4.815859 3.219732 2.274870 14 C 3.667076 2.569618 3.438120 2.333078 2.883349 15 H 4.354172 2.568494 4.134148 2.274942 3.218540 16 H 4.331388 2.536782 3.142151 2.985511 3.752586 11 12 13 14 15 11 C 0.000000 12 H 1.083368 0.000000 13 H 1.082842 1.818851 0.000000 14 C 1.381761 2.146846 2.149028 0.000000 15 H 2.149154 3.083679 2.494021 1.082755 0.000000 16 H 2.146940 2.486349 3.083702 1.083297 1.818807 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 -1.256308 0.712131 -0.285030 2 6 0 -0.371634 1.411736 0.509852 3 6 0 -0.387603 -1.408581 0.509642 4 6 0 -1.264181 -0.699034 -0.285132 5 1 0 -1.839479 1.232754 -1.044105 6 1 0 -0.252112 2.481569 0.401367 7 1 0 -0.279202 -2.479477 0.400542 8 1 0 -1.853197 -1.212957 -1.044293 9 1 0 -0.069614 -1.040246 1.480012 10 1 0 -0.058424 1.039754 1.480448 11 6 0 1.459861 0.683688 -0.253895 12 1 0 1.299463 1.236903 -1.171453 13 1 0 1.990147 1.236896 0.511157 14 6 0 1.453063 -0.698056 -0.254235 15 1 0 1.977074 -1.257091 0.510782 16 1 0 1.286159 -1.249411 -1.171668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992919 3.8661591 2.4557264 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 144.0479779017 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\2nd attempt\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000063 -0.000060 -0.001392 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860279577 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 -0.000027544 0.000021242 0.000027322 2 6 0.000069565 -0.000000948 -0.000011132 3 6 -0.000012048 0.000007481 0.000002130 4 6 -0.000005843 -0.000050707 -0.000009527 5 1 0.000003330 -0.000001859 0.000004431 6 1 0.000013117 -0.000000036 0.000000836 7 1 0.000018044 0.000008809 0.000002902 8 1 -0.000000296 0.000001005 0.000001750 9 1 0.000005843 0.000003254 0.000001626 10 1 0.000008967 -0.000007314 -0.000001251 11 6 -0.000044301 0.000053795 -0.000007803 12 1 -0.000000779 0.000003266 0.000008024 13 1 -0.000019657 0.000005784 -0.000017470 14 6 0.000022533 -0.000040224 0.000006807 15 1 -0.000017537 -0.000002640 -0.000005424 16 1 -0.000013396 -0.000000908 -0.000003222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069565 RMS 0.000019923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043088 RMS 0.000009718 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08525 0.00169 0.00756 0.00885 0.00970 Eigenvalues --- 0.01329 0.01429 0.01533 0.01715 0.01919 Eigenvalues --- 0.02109 0.02441 0.02625 0.02861 0.03356 Eigenvalues --- 0.03452 0.04106 0.04282 0.04635 0.05438 Eigenvalues --- 0.05842 0.06152 0.06593 0.08024 0.09079 Eigenvalues --- 0.10748 0.10971 0.12135 0.21774 0.22659 Eigenvalues --- 0.24995 0.26090 0.26438 0.27070 0.27234 Eigenvalues --- 0.27316 0.27685 0.27920 0.39538 0.60493 Eigenvalues --- 0.61890 0.67933 Eigenvectors required to have negative eigenvalues: R10 R6 D21 D22 D2 1 -0.54796 -0.50722 0.21866 0.20558 -0.18980 A17 D5 D47 R2 D42 1 -0.17788 -0.17756 0.15288 -0.14889 -0.14445 RFO step: Lambda0=1.073571798D-08 Lambda=-1.56064070D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027993 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60750 -0.00004 0.00000 -0.00005 -0.00005 2.60745 R2 2.66676 -0.00004 0.00000 -0.00015 -0.00015 2.66661 R3 2.05913 0.00000 0.00000 0.00003 0.00003 2.05916 R4 2.04457 0.00000 0.00000 -0.00002 -0.00002 2.04456 R5 2.05149 0.00000 0.00000 -0.00006 -0.00006 2.05143 R6 3.99432 0.00004 0.00000 0.00120 0.00120 3.99552 R7 2.60721 0.00001 0.00000 0.00011 0.00011 2.60733 R8 2.04446 0.00001 0.00000 0.00005 0.00005 2.04451 R9 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R10 3.99819 0.00001 0.00000 -0.00112 -0.00112 3.99707 R11 2.05918 0.00000 0.00000 0.00001 0.00001 2.05919 R12 4.40888 0.00001 0.00000 -0.00033 -0.00033 4.40855 R13 4.40753 0.00001 0.00000 0.00039 0.00039 4.40792 R14 4.29888 0.00001 0.00000 0.00082 0.00082 4.29970 R15 2.04727 -0.00001 0.00000 -0.00004 -0.00004 2.04723 R16 2.04628 -0.00001 0.00000 -0.00006 -0.00006 2.04622 R17 2.61115 -0.00004 0.00000 0.00001 0.00001 2.61116 R18 2.04611 0.00000 0.00000 0.00004 0.00004 2.04615 R19 2.04713 0.00000 0.00000 0.00003 0.00003 2.04716 A1 2.10672 0.00001 0.00000 0.00009 0.00009 2.10680 A2 2.09693 0.00000 0.00000 -0.00007 -0.00007 2.09686 A3 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 A4 2.11112 -0.00001 0.00000 -0.00002 -0.00002 2.11110 A5 2.12503 0.00001 0.00000 0.00012 0.00012 2.12515 A6 1.74442 0.00000 0.00000 -0.00024 -0.00024 1.74418 A7 1.97860 0.00000 0.00000 -0.00002 -0.00002 1.97858 A8 1.78098 0.00001 0.00000 0.00040 0.00040 1.78137 A9 2.11137 0.00000 0.00000 -0.00018 -0.00018 2.11119 A10 2.12534 0.00000 0.00000 -0.00005 -0.00005 2.12529 A11 1.74371 0.00000 0.00000 0.00019 0.00019 1.74390 A12 1.97867 0.00000 0.00000 -0.00003 -0.00003 1.97864 A13 1.78118 0.00001 0.00000 0.00012 0.00012 1.78130 A14 2.10678 0.00001 0.00000 0.00008 0.00008 2.10686 A15 2.06541 0.00000 0.00000 0.00002 0.00002 2.06543 A16 2.09695 0.00000 0.00000 -0.00010 -0.00010 2.09686 A17 1.41939 0.00002 0.00000 0.00036 0.00036 1.41975 A18 1.57265 0.00000 0.00000 -0.00042 -0.00042 1.57223 A19 1.56387 0.00000 0.00000 0.00021 0.00021 1.56408 A20 1.91799 0.00000 0.00000 -0.00004 -0.00004 1.91795 A21 2.04368 0.00000 0.00000 -0.00048 -0.00048 2.04320 A22 1.72100 0.00000 0.00000 0.00005 0.00005 1.72105 A23 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A24 2.10563 0.00000 0.00000 0.00004 0.00004 2.10567 A25 2.11001 0.00000 0.00000 0.00008 0.00008 2.11009 A26 1.91773 0.00000 0.00000 0.00010 0.00010 1.91783 A27 1.56335 0.00000 0.00000 0.00056 0.00056 1.56391 A28 1.57160 0.00001 0.00000 0.00022 0.00022 1.57182 A29 1.72106 0.00000 0.00000 0.00012 0.00012 1.72118 A30 1.28172 0.00000 0.00000 0.00047 0.00047 1.28219 A31 2.04240 0.00000 0.00000 0.00025 0.00025 2.04265 A32 2.11034 0.00000 0.00000 -0.00015 -0.00015 2.11019 A33 2.10589 -0.00001 0.00000 -0.00010 -0.00010 2.10579 A34 1.99342 0.00000 0.00000 -0.00010 -0.00010 1.99331 D1 2.97192 0.00000 0.00000 -0.00007 -0.00007 2.97185 D2 -0.58451 0.00001 0.00000 0.00016 0.00016 -0.58436 D3 1.04118 -0.00001 0.00000 -0.00039 -0.00039 1.04079 D4 0.01272 0.00000 0.00000 -0.00020 -0.00020 0.01252 D5 2.73947 0.00000 0.00000 0.00003 0.00003 2.73950 D6 -1.91802 -0.00001 0.00000 -0.00051 -0.00051 -1.91853 D7 0.00013 0.00000 0.00000 0.00005 0.00005 0.00018 D8 -2.96247 0.00000 0.00000 0.00004 0.00004 -2.96244 D9 2.96255 0.00001 0.00000 0.00017 0.00017 2.96271 D10 -0.00005 0.00000 0.00000 0.00015 0.00015 0.00010 D11 2.14310 -0.00001 0.00000 -0.00060 -0.00060 2.14250 D12 -1.38451 -0.00001 0.00000 -0.00039 -0.00039 -1.38490 D13 1.23535 0.00000 0.00000 -0.00006 -0.00006 1.23529 D14 -3.05457 0.00000 0.00000 -0.00007 -0.00007 -3.05465 D15 -0.90911 0.00000 0.00000 0.00010 0.00010 -0.90902 D16 -0.94370 0.00000 0.00000 -0.00009 -0.00009 -0.94378 D17 1.04956 0.00000 0.00000 -0.00010 -0.00010 1.04946 D18 -3.08816 0.00001 0.00000 0.00007 0.00007 -3.08810 D19 -2.97090 -0.00002 0.00000 -0.00047 -0.00047 -2.97137 D20 -0.01153 -0.00001 0.00000 -0.00044 -0.00044 -0.01197 D21 0.58369 0.00000 0.00000 0.00028 0.00028 0.58398 D22 -2.74012 0.00000 0.00000 0.00031 0.00031 -2.73981 D23 -1.04031 0.00000 0.00000 -0.00026 -0.00026 -1.04057 D24 1.91906 0.00000 0.00000 -0.00023 -0.00023 1.91883 D25 0.90872 -0.00001 0.00000 -0.00010 -0.00010 0.90862 D26 3.05425 -0.00001 0.00000 -0.00001 -0.00001 3.05425 D27 -1.23551 -0.00001 0.00000 -0.00011 -0.00011 -1.23562 D28 3.08784 -0.00001 0.00000 -0.00018 -0.00018 3.08766 D29 -1.04981 0.00000 0.00000 -0.00008 -0.00008 -1.04989 D30 0.94362 0.00000 0.00000 -0.00019 -0.00019 0.94343 D31 2.15276 0.00000 0.00000 0.00007 0.00007 2.15283 D32 0.00018 0.00000 0.00000 0.00004 0.00004 0.00022 D33 -0.45654 0.00000 0.00000 -0.00003 -0.00003 -0.45657 D34 -1.77941 -0.00001 0.00000 -0.00065 -0.00065 -1.78006 D35 1.78799 0.00000 0.00000 0.00034 0.00034 1.78834 D36 0.45701 0.00000 0.00000 0.00001 0.00001 0.45701 D37 0.00029 0.00000 0.00000 -0.00007 -0.00007 0.00022 D38 -1.32258 -0.00001 0.00000 -0.00069 -0.00069 -1.32327 D39 2.24482 0.00000 0.00000 0.00031 0.00031 2.24513 D40 -1.78902 0.00000 0.00000 0.00059 0.00059 -1.78843 D41 -2.24573 0.00000 0.00000 0.00051 0.00051 -2.24522 D42 2.71458 -0.00001 0.00000 -0.00011 -0.00011 2.71447 D43 -0.00121 0.00000 0.00000 0.00089 0.00089 -0.00032 D44 1.78044 0.00000 0.00000 0.00032 0.00032 1.78076 D45 1.32373 0.00000 0.00000 0.00024 0.00024 1.32397 D46 0.00086 0.00000 0.00000 -0.00038 -0.00038 0.00048 D47 -2.71493 0.00001 0.00000 0.00062 0.00062 -2.71431 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-7.266443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4112 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,11) 2.1137 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0819 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0855 -DE/DX = 0.0 ! ! R10 R(3,14) 2.1158 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,14) 2.3331 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3324 -DE/DX = 0.0 ! ! R14 R(10,13) 2.2749 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0834 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.706 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1451 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3429 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.9583 -DE/DX = 0.0 ! ! A5 A(1,2,10) 121.7553 -DE/DX = 0.0 ! ! A6 A(1,2,11) 99.9478 -DE/DX = 0.0 ! ! A7 A(6,2,10) 113.3652 -DE/DX = 0.0 ! ! A8 A(6,2,11) 102.0424 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.9728 -DE/DX = 0.0 ! ! A10 A(4,3,9) 121.7727 -DE/DX = 0.0 ! ! A11 A(4,3,14) 99.9071 -DE/DX = 0.0 ! ! A12 A(7,3,9) 113.3693 -DE/DX = 0.0 ! ! A13 A(7,3,14) 102.0542 -DE/DX = 0.0 ! ! A14 A(1,4,3) 120.7098 -DE/DX = 0.0 ! ! A15 A(1,4,8) 118.3392 -DE/DX = 0.0 ! ! A16 A(3,4,8) 120.1466 -DE/DX = 0.0 ! ! A17 A(2,10,13) 81.325 -DE/DX = 0.0 ! ! A18 A(2,11,12) 90.1063 -DE/DX = 0.0 ! ! A19 A(2,11,13) 89.6032 -DE/DX = 0.0 ! ! A20 A(2,11,14) 109.8929 -DE/DX = 0.0 ! ! A21 A(10,11,12) 117.0943 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6062 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2057 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6439 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.8947 -DE/DX = 0.0 ! ! A26 A(3,14,11) 109.8777 -DE/DX = 0.0 ! ! A27 A(3,14,15) 89.5734 -DE/DX = 0.0 ! ! A28 A(3,14,16) 90.046 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6093 -DE/DX = 0.0 ! ! A30 A(9,14,15) 73.4371 -DE/DX = 0.0 ! ! A31 A(9,14,16) 117.021 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9137 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6585 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2143 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 170.2784 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -33.4902 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) 59.6552 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.7287 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 156.9601 -DE/DX = 0.0 ! ! D6 D(5,1,2,11) -109.8944 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0073 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -169.7371 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.7415 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.003 -DE/DX = 0.0 ! ! D11 D(1,2,10,13) 122.7905 -DE/DX = 0.0 ! ! D12 D(6,2,10,13) -79.3266 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 70.7803 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -175.0142 -DE/DX = 0.0 ! ! D15 D(1,2,11,14) -52.0885 -DE/DX = 0.0 ! ! D16 D(6,2,11,12) -54.0699 -DE/DX = 0.0 ! ! D17 D(6,2,11,13) 60.1356 -DE/DX = 0.0 ! ! D18 D(6,2,11,14) -176.9387 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) -170.2203 -DE/DX = 0.0 ! ! D20 D(7,3,4,8) -0.6606 -DE/DX = 0.0 ! ! D21 D(9,3,4,1) 33.4431 -DE/DX = 0.0 ! ! D22 D(9,3,4,8) -156.9973 -DE/DX = 0.0 ! ! D23 D(14,3,4,1) -59.6054 -DE/DX = 0.0 ! ! D24 D(14,3,4,8) 109.9543 -DE/DX = 0.0 ! ! D25 D(4,3,14,11) 52.0656 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 174.9959 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -70.7895 -DE/DX = 0.0 ! ! D28 D(7,3,14,11) 176.9203 -DE/DX = 0.0 ! ! D29 D(7,3,14,15) -60.1495 -DE/DX = 0.0 ! ! D30 D(7,3,14,16) 54.0652 -DE/DX = 0.0 ! ! D31 D(2,10,11,13) 123.3438 -DE/DX = 0.0 ! ! D32 D(2,11,14,3) 0.0103 -DE/DX = 0.0 ! ! D33 D(2,11,14,9) -26.1576 -DE/DX = 0.0 ! ! D34 D(2,11,14,15) -101.9524 -DE/DX = 0.0 ! ! D35 D(2,11,14,16) 102.4443 -DE/DX = 0.0 ! ! D36 D(10,11,14,3) 26.1845 -DE/DX = 0.0 ! ! D37 D(10,11,14,9) 0.0167 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) -75.7782 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) 128.6185 -DE/DX = 0.0 ! ! D40 D(12,11,14,3) -102.5031 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) -128.671 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5342 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0691 -DE/DX = 0.0 ! ! D44 D(13,11,14,3) 102.0118 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) 75.844 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0491 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236435 -0.746365 -0.298183 2 6 0 0.341799 -1.421131 0.506957 3 6 0 0.434309 1.397712 0.503750 4 6 0 1.282606 0.664065 -0.299783 5 1 0 1.796967 -1.283166 -1.063023 6 1 0 0.192110 -2.487400 0.400847 7 1 0 0.353833 2.471080 0.394761 8 1 0 1.877059 1.161270 -1.065809 9 1 0 0.117016 1.038833 1.477883 10 1 0 0.049379 -1.040097 1.480524 11 6 0 -1.477462 -0.644163 -0.237589 12 1 0 -1.342132 -1.202176 -1.156280 13 1 0 -2.014213 -1.182228 0.533729 14 6 0 -1.433166 0.736887 -0.239386 15 1 0 -1.933456 1.310483 0.530715 16 1 0 -1.261351 1.282859 -1.159129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379831 0.000000 3 C 2.425607 2.820362 0.000000 4 C 1.411186 2.425694 1.379678 0.000000 5 H 1.089647 2.145084 3.390977 2.153790 0.000000 6 H 2.147199 1.081941 3.894014 3.407608 2.483679 7 H 3.407507 3.893846 1.081884 2.147164 4.278099 8 H 2.153769 3.391078 2.144982 1.089671 2.445750 9 H 2.755801 2.654175 1.085543 2.158506 3.830159 10 H 2.158513 1.085600 2.654274 2.755814 3.095606 11 C 2.716496 2.113702 2.893735 3.055045 3.436793 12 H 2.755557 2.376956 3.559615 3.332519 3.141528 13 H 3.383602 2.368244 3.557000 3.869438 4.133388 14 C 3.054548 2.892156 2.115752 2.717419 3.897788 15 H 3.868579 3.555146 2.369525 3.383879 4.814881 16 H 3.331352 3.557737 2.377734 2.755557 3.993373 6 7 8 9 10 6 H 0.000000 7 H 4.961120 0.000000 8 H 4.278192 2.483764 0.000000 9 H 3.687813 1.811234 3.095660 0.000000 10 H 1.811287 3.687809 3.830175 2.080031 0.000000 11 C 2.567605 3.668548 3.898505 2.884038 2.332363 12 H 2.535812 4.332993 3.994653 3.753671 2.985851 13 H 2.566903 4.355871 4.815859 3.219732 2.274870 14 C 3.667076 2.569618 3.438120 2.333078 2.883349 15 H 4.354172 2.568494 4.134148 2.274942 3.218540 16 H 4.331388 2.536782 3.142151 2.985511 3.752586 11 12 13 14 15 11 C 0.000000 12 H 1.083368 0.000000 13 H 1.082842 1.818851 0.000000 14 C 1.381761 2.146846 2.149028 0.000000 15 H 2.149154 3.083679 2.494021 1.082755 0.000000 16 H 2.146940 2.486349 3.083702 1.083297 1.818807 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 -1.256308 0.712131 -0.285030 2 6 0 -0.371634 1.411736 0.509852 3 6 0 -0.387603 -1.408581 0.509642 4 6 0 -1.264181 -0.699034 -0.285132 5 1 0 -1.839479 1.232754 -1.044105 6 1 0 -0.252112 2.481569 0.401367 7 1 0 -0.279202 -2.479477 0.400542 8 1 0 -1.853197 -1.212957 -1.044293 9 1 0 -0.069614 -1.040246 1.480012 10 1 0 -0.058424 1.039754 1.480448 11 6 0 1.459861 0.683688 -0.253895 12 1 0 1.299463 1.236903 -1.171453 13 1 0 1.990147 1.236896 0.511157 14 6 0 1.453063 -0.698056 -0.254235 15 1 0 1.977074 -1.257091 0.510782 16 1 0 1.286159 -1.249411 -1.171668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992919 3.8661591 2.4557264 ********************************************************************** 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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.42074 -0.30340 0.28843 -0.26980 -0.18310 2 1PX 0.08885 0.01644 0.08421 0.15099 0.01518 3 1PY -0.06897 0.06983 0.20402 0.20294 -0.12136 4 1PZ 0.05901 -0.01146 0.06472 0.17738 -0.00895 5 2 C 1S 0.34952 -0.08815 0.47075 0.36852 -0.04163 6 1PX -0.04196 0.11805 -0.05621 0.05903 0.16500 7 1PY -0.09820 0.03918 0.01142 0.08460 0.02223 8 1PZ -0.05785 0.03532 -0.05762 0.12111 0.05053 9 3 C 1S 0.34925 -0.09052 -0.47040 0.36876 0.04108 10 1PX -0.04094 0.11766 0.05579 0.05799 -0.16463 11 1PY 0.09870 -0.04049 0.01085 -0.08526 0.02395 12 1PZ -0.05783 0.03566 0.05753 0.12098 -0.05090 13 4 C 1S 0.42069 -0.30474 -0.28724 -0.26948 0.18343 14 1PX 0.08955 0.01523 -0.08204 0.14876 -0.01686 15 1PY 0.06801 -0.06905 0.20523 -0.20486 -0.12098 16 1PZ 0.05900 -0.01178 -0.06468 0.17739 0.00847 17 5 H 1S 0.13871 -0.12334 0.13544 -0.18317 -0.11896 18 6 H 1S 0.12153 -0.01572 0.22685 0.21646 0.00728 19 7 H 1S 0.12139 -0.01683 -0.22676 0.21655 -0.00749 20 8 H 1S 0.13868 -0.12395 -0.13492 -0.18300 0.11933 21 9 H 1S 0.16151 -0.00818 -0.17523 0.23631 -0.03426 22 10 H 1S 0.16162 -0.00732 0.17523 0.23627 0.03370 23 11 C 1S 0.27717 0.50644 0.11808 -0.12773 0.40900 24 1PX -0.04628 0.04408 -0.03259 -0.05698 0.03845 25 1PY -0.06257 -0.14403 0.08577 0.08368 0.27818 26 1PZ 0.01258 -0.00510 0.01101 0.06228 -0.00317 27 12 H 1S 0.11897 0.19682 0.08157 -0.05927 0.27193 28 13 H 1S 0.11329 0.21087 0.07882 -0.01880 0.28967 29 14 C 1S 0.27697 0.50587 -0.12068 -0.12841 -0.40894 30 1PX -0.04559 0.04557 0.03305 -0.05776 -0.03538 31 1PY 0.06314 0.14398 0.08460 -0.08266 0.27865 32 1PZ 0.01258 -0.00506 -0.01087 0.06217 0.00316 33 15 H 1S 0.11319 0.21047 -0.07991 -0.01924 -0.28971 34 16 H 1S 0.11889 0.19641 -0.08261 -0.05964 -0.27193 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.28061 0.00128 0.02520 -0.01996 -0.01953 2 1PX -0.06952 -0.12847 -0.20796 -0.18803 -0.13944 3 1PY 0.16708 0.29792 -0.03675 -0.28507 0.05604 4 1PZ -0.11751 -0.23152 -0.13250 -0.16010 -0.06998 5 2 C 1S -0.23979 0.06023 -0.00937 -0.00423 0.02904 6 1PX -0.15046 -0.01354 0.08369 0.24115 0.00962 7 1PY -0.11817 0.34642 0.09821 0.04686 0.04694 8 1PZ -0.25313 -0.15523 0.15878 0.30672 0.14854 9 3 C 1S 0.23985 0.06004 -0.00915 -0.00425 0.02858 10 1PX 0.14932 -0.01736 0.08270 0.24067 0.00983 11 1PY -0.12013 -0.34606 -0.09930 -0.04930 -0.05117 12 1PZ 0.25285 -0.15552 0.15878 0.30683 0.14738 13 4 C 1S -0.28056 0.00146 0.02493 -0.01980 -0.02001 14 1PX 0.07139 -0.13182 -0.20737 -0.18485 -0.14123 15 1PY 0.16612 -0.29653 0.03924 0.28711 -0.05454 16 1PZ 0.11733 -0.23169 -0.13237 -0.16010 -0.07168 17 5 H 1S 0.25969 0.24377 0.13851 0.04713 0.10171 18 6 H 1S -0.18733 0.26325 0.05765 0.03534 0.03247 19 7 H 1S 0.18755 0.26305 0.05784 0.03515 0.03534 20 8 H 1S -0.25952 0.24397 0.13823 0.04729 0.10280 21 9 H 1S 0.24382 -0.14816 0.10466 0.23692 0.10450 22 10 H 1S -0.24397 -0.14801 0.10454 0.23674 0.10621 23 11 C 1S 0.14389 0.01015 -0.00305 -0.02076 0.02212 24 1PX 0.03234 0.00600 0.20032 -0.10882 -0.11843 25 1PY 0.09346 0.09563 0.04362 0.19149 -0.56075 26 1PZ -0.05002 -0.13631 0.42620 -0.22192 -0.02987 27 12 H 1S 0.12495 0.11906 -0.24204 0.19870 -0.17018 28 13 H 1S 0.07753 -0.02135 0.28218 -0.07449 -0.25502 29 14 C 1S -0.14382 0.01054 -0.00307 -0.02077 0.02198 30 1PX -0.03131 0.00511 0.19984 -0.11086 -0.11275 31 1PY 0.09394 -0.09584 -0.04578 -0.19029 0.56193 32 1PZ 0.04944 -0.13635 0.42616 -0.22222 -0.03017 33 15 H 1S -0.07780 -0.02109 0.28212 -0.07460 -0.25539 34 16 H 1S -0.12463 0.11929 -0.24207 0.19887 -0.16986 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46106 -0.44022 -0.42925 1 1 C 1S -0.06371 -0.02354 -0.06547 0.04699 -0.02025 2 1PX -0.14357 0.28494 0.24935 -0.04464 0.14713 3 1PY 0.00530 -0.18662 -0.02576 -0.38686 0.00467 4 1PZ -0.20145 -0.27518 0.20818 0.19857 0.13771 5 2 C 1S -0.05064 0.00731 0.05264 0.00573 0.01046 6 1PX 0.09000 0.31277 -0.11551 -0.07265 -0.10580 7 1PY 0.48436 0.04499 0.01193 0.33038 0.05757 8 1PZ -0.11673 -0.22818 -0.29340 -0.03710 -0.23685 9 3 C 1S 0.05087 0.00668 -0.05268 0.00576 -0.01049 10 1PX -0.08514 0.31301 0.11219 -0.07579 0.10609 11 1PY 0.48496 -0.04769 0.01116 -0.32941 0.05633 12 1PZ 0.11835 -0.22439 0.29598 -0.03746 0.23681 13 4 C 1S 0.06357 -0.02265 0.06570 0.04698 0.02032 14 1PX 0.14208 0.28430 -0.25289 -0.04023 -0.14721 15 1PY 0.00287 0.18315 -0.02503 0.38731 0.00610 16 1PZ 0.20135 -0.27705 -0.20516 0.19836 -0.13736 17 5 H 1S 0.12746 -0.05594 -0.27223 -0.22251 -0.16189 18 6 H 1S 0.34740 0.08545 0.05336 0.26971 0.06255 19 7 H 1S -0.34724 0.08449 -0.05434 0.26962 -0.06258 20 8 H 1S -0.12658 -0.05305 0.27293 -0.22241 0.16189 21 9 H 1S 0.18710 -0.08989 0.20104 -0.15852 0.18447 22 10 H 1S -0.18619 -0.09265 -0.19992 -0.15844 -0.18464 23 11 C 1S -0.02227 -0.01006 0.00116 0.00352 0.00035 24 1PX -0.00059 -0.30432 -0.11744 0.16799 0.15857 25 1PY -0.00593 -0.03286 0.00262 -0.10944 0.00007 26 1PZ -0.04562 0.18811 -0.27084 -0.04938 0.37583 27 12 H 1S 0.02372 -0.09083 0.20024 -0.03123 -0.27946 28 13 H 1S -0.03601 -0.02627 -0.20530 -0.00884 0.28244 29 14 C 1S 0.02248 -0.01010 -0.00104 0.00366 -0.00033 30 1PX -0.00002 -0.30229 0.12074 0.16894 -0.15830 31 1PY -0.00115 0.03581 0.00105 0.10776 0.00187 32 1PZ 0.04526 0.19075 0.26892 -0.04913 -0.37576 33 15 H 1S 0.03393 -0.02390 0.20560 -0.00881 -0.28231 34 16 H 1S -0.02516 -0.09259 -0.19940 -0.03140 0.27938 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03067 0.09825 1 1 C 1S -0.00086 -0.00637 0.00433 -0.01677 0.05374 2 1PX -0.18700 0.35271 -0.23109 0.34182 -0.30372 3 1PY 0.03517 -0.02574 0.04874 -0.01082 0.00459 4 1PZ 0.23713 -0.31029 0.21109 -0.29087 0.29863 5 2 C 1S -0.05505 0.04767 0.08121 0.01885 0.04940 6 1PX -0.46416 0.06080 0.47895 -0.02649 0.34789 7 1PY 0.16011 -0.04733 -0.14715 -0.00741 -0.10023 8 1PZ 0.26621 0.02777 -0.28366 0.01925 -0.18016 9 3 C 1S 0.05977 0.04116 0.08127 -0.01757 -0.04903 10 1PX 0.47034 0.00956 0.48056 0.03415 -0.34799 11 1PY 0.15966 0.02933 0.14233 -0.00542 -0.09629 12 1PZ -0.26184 0.05702 -0.28368 -0.02390 0.17972 13 4 C 1S 0.00011 -0.00637 0.00418 0.01681 -0.05367 14 1PX 0.22567 0.32974 -0.22681 -0.34540 0.30364 15 1PY 0.03511 0.01804 -0.04603 -0.00775 0.00117 16 1PZ -0.27037 -0.28198 0.20704 0.29408 -0.29838 17 5 H 1S -0.05320 0.00958 0.03345 0.01127 -0.00098 18 6 H 1S 0.04075 -0.01088 -0.00713 0.00191 0.02131 19 7 H 1S -0.04178 -0.00650 -0.00699 -0.00182 -0.02133 20 8 H 1S 0.05408 0.00370 0.03363 -0.01070 0.00106 21 9 H 1S 0.01210 0.09645 -0.01143 -0.07276 0.01733 22 10 H 1S -0.00117 0.09729 -0.01260 0.07270 -0.01731 23 11 C 1S 0.02138 -0.07651 -0.04481 -0.07056 -0.05862 24 1PX 0.24395 0.46393 0.20963 0.48844 0.34859 25 1PY 0.01592 -0.10336 -0.04260 -0.07305 -0.05811 26 1PZ -0.11882 -0.17934 -0.08909 -0.19756 -0.14654 27 12 H 1S 0.07425 -0.02762 -0.04303 0.03099 0.00190 28 13 H 1S 0.05164 -0.01295 -0.04897 0.04270 -0.00092 29 14 C 1S -0.02971 -0.07342 -0.04584 0.06953 0.05826 30 1PX -0.19119 0.48940 0.21849 -0.48598 -0.34848 31 1PY 0.02923 0.09606 0.04157 -0.06740 -0.05444 32 1PZ 0.09849 -0.19154 -0.09250 0.19626 0.14629 33 15 H 1S -0.05263 -0.00723 -0.04815 -0.04333 0.00075 34 16 H 1S -0.07674 -0.01930 -0.04242 -0.03151 -0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.14341 0.07254 0.00616 0.02426 -0.24303 2 1PX 0.06062 0.29713 0.00646 0.00132 -0.07387 3 1PY 0.56905 0.06002 -0.03705 0.01700 -0.14998 4 1PZ 0.04769 0.29520 -0.00635 0.00458 -0.07027 5 2 C 1S -0.03965 -0.14404 0.02937 -0.01858 0.14612 6 1PX 0.13149 0.22075 -0.00106 0.00946 -0.11217 7 1PY 0.22532 0.08768 0.00196 0.04013 -0.40365 8 1PZ 0.02732 0.31224 0.00567 -0.01836 0.07918 9 3 C 1S 0.03938 -0.14381 -0.02905 -0.01901 0.14505 10 1PX -0.12857 0.21970 0.00106 0.00902 -0.10670 11 1PY 0.22626 -0.09056 0.00192 -0.04010 0.40420 12 1PZ -0.02661 0.31170 -0.00540 -0.01836 0.08059 13 4 C 1S 0.14370 0.07170 -0.00624 0.02413 -0.24094 14 1PX -0.05361 0.29614 -0.00678 0.00110 -0.07092 15 1PY 0.56950 -0.06445 -0.03687 -0.01760 0.15139 16 1PZ -0.04704 0.29513 0.00633 0.00467 -0.06937 17 5 H 1S -0.11045 0.31075 0.01457 -0.02075 0.16607 18 6 H 1S -0.24696 0.04594 -0.02672 -0.02855 0.29782 19 7 H 1S 0.24679 0.04525 0.02647 -0.02805 0.29823 20 8 H 1S 0.11092 0.31071 -0.01444 -0.02092 0.16589 21 9 H 1S -0.07535 -0.20580 0.01938 0.03885 -0.28641 22 10 H 1S 0.07506 -0.20624 -0.01974 0.03872 -0.28591 23 11 C 1S -0.01083 0.00310 -0.20471 -0.02657 0.01613 24 1PX 0.00036 -0.01145 0.07263 -0.17177 -0.00035 25 1PY 0.02354 0.00189 0.62744 -0.01562 0.01663 26 1PZ -0.00047 -0.00453 -0.02283 -0.39987 -0.04794 27 12 H 1S -0.00329 -0.00745 -0.16411 -0.36716 -0.06369 28 13 H 1S -0.00912 0.00538 -0.16885 0.41147 0.02801 29 14 C 1S 0.01088 0.00309 0.20551 -0.02334 0.01635 30 1PX -0.00013 -0.01139 -0.06359 -0.17233 -0.00075 31 1PY 0.02352 -0.00183 0.62749 0.02703 -0.01581 32 1PZ 0.00053 -0.00457 0.02912 -0.39876 -0.04779 33 15 H 1S 0.00901 0.00539 0.16217 0.41334 0.02820 34 16 H 1S 0.00328 -0.00752 0.16926 -0.36418 -0.06337 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23495 0.23825 1 1 C 1S -0.35184 0.33983 -0.00514 0.07403 0.15012 2 1PX -0.24839 -0.13183 -0.05869 -0.04236 0.07734 3 1PY -0.02961 -0.05470 -0.03332 0.00479 -0.28568 4 1PZ -0.17345 -0.15550 -0.08087 -0.07025 0.10218 5 2 C 1S 0.21307 -0.16733 0.39976 0.00793 0.18642 6 1PX -0.23188 -0.01892 0.04668 -0.01075 0.05237 7 1PY -0.03635 0.11572 0.14329 0.01569 0.36949 8 1PZ -0.34142 -0.15168 0.14474 0.01105 -0.00860 9 3 C 1S -0.21372 0.16625 0.39947 -0.00896 -0.18688 10 1PX 0.23213 0.01987 0.04526 0.01064 -0.04958 11 1PY -0.04120 0.11612 -0.14233 0.01577 0.36999 12 1PZ 0.34134 0.15082 0.14470 -0.01137 0.00693 13 4 C 1S 0.35276 -0.34045 -0.00716 -0.07398 -0.15239 14 1PX 0.24885 0.13142 -0.05796 0.04261 -0.07994 15 1PY -0.03293 -0.05582 0.03287 0.00423 -0.28308 16 1PZ 0.17434 0.15586 -0.08021 0.07042 -0.10123 17 5 H 1S 0.04842 -0.39932 -0.05271 -0.11419 0.11189 18 6 H 1S -0.14927 -0.00091 -0.38525 -0.00007 -0.43419 19 7 H 1S 0.14761 0.00217 -0.38389 0.00096 0.43442 20 8 H 1S -0.04829 0.40018 -0.05114 0.11430 -0.10888 21 9 H 1S -0.20084 -0.31365 -0.32125 -0.00260 0.02564 22 10 H 1S 0.20189 0.31480 -0.32080 0.00350 -0.02384 23 11 C 1S 0.00719 -0.08923 0.09952 0.47128 0.02603 24 1PX 0.01922 -0.03844 0.02294 0.13185 -0.00529 25 1PY -0.00780 0.02392 0.06747 -0.03150 -0.04045 26 1PZ -0.00260 -0.01445 -0.01968 0.06208 -0.02911 27 12 H 1S -0.00428 0.03620 -0.10365 -0.25367 -0.01825 28 13 H 1S -0.00327 0.07181 -0.07824 -0.40797 0.02384 29 14 C 1S -0.00722 0.08893 0.09891 -0.47038 -0.02671 30 1PX -0.01922 0.03858 0.02199 -0.13182 0.00482 31 1PY -0.00756 0.02372 -0.06838 -0.03079 -0.04000 32 1PZ 0.00286 0.01468 -0.01953 -0.06253 0.02924 33 15 H 1S 0.00308 -0.07167 -0.07813 0.40731 -0.02330 34 16 H 1S 0.00455 -0.03577 -0.10349 0.25248 0.01898 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S -0.29877 0.01310 0.01737 0.06278 2 1PX 0.06666 0.00907 -0.03912 -0.19758 3 1PY -0.24281 -0.02334 0.01588 0.05329 4 1PZ 0.12809 0.01311 -0.02954 -0.26121 5 2 C 1S 0.09178 0.00165 0.10225 0.31119 6 1PX -0.12584 0.00599 0.04598 0.02281 7 1PY 0.14268 0.02399 -0.01230 -0.08977 8 1PZ -0.22834 -0.00888 0.05736 0.17337 9 3 C 1S 0.09301 0.00383 0.10118 -0.31212 10 1PX -0.12735 -0.00331 0.04632 -0.02415 11 1PY -0.14382 0.02466 0.01020 -0.08958 12 1PZ -0.22903 0.01182 0.05632 -0.17374 13 4 C 1S -0.29765 -0.01225 0.01766 -0.06266 14 1PX 0.06952 -0.01139 -0.03790 0.19839 15 1PY 0.24408 -0.02395 -0.01395 0.05095 16 1PZ 0.12842 -0.01466 -0.02772 0.26141 17 5 H 1S 0.39631 0.00946 -0.05220 -0.28375 18 6 H 1S -0.19763 -0.02602 -0.06120 -0.10391 19 7 H 1S -0.20069 0.02273 -0.06221 0.10442 20 8 H 1S 0.39656 -0.01213 -0.05030 0.28381 21 9 H 1S 0.17224 -0.01926 -0.12729 0.38486 22 10 H 1S 0.17171 0.01242 -0.12927 -0.38386 23 11 C 1S -0.04494 -0.11703 -0.35571 -0.06429 24 1PX -0.00391 0.16231 -0.05784 0.01031 25 1PY -0.03301 -0.00288 -0.27244 -0.01586 26 1PZ 0.00754 0.45205 0.03559 -0.00133 27 12 H 1S 0.04550 0.43579 0.36245 0.05609 28 13 H 1S 0.04061 -0.26195 0.33784 0.05558 29 14 C 1S -0.04505 0.09797 -0.36246 0.06527 30 1PX -0.00360 -0.16539 -0.04653 -0.01034 31 1PY 0.03328 0.01344 0.27321 -0.01652 32 1PZ 0.00734 -0.45005 0.05932 0.00118 33 15 H 1S 0.04093 0.28010 0.32474 -0.05652 34 16 H 1S 0.04556 -0.41650 0.38581 -0.05711 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10059 2 1PX -0.05264 1.00931 3 1PY 0.02929 -0.02703 0.99340 4 1PZ -0.03459 0.00503 -0.02306 1.05077 5 2 C 1S 0.29850 0.36551 0.23671 0.25168 1.12398 6 1PX -0.33549 0.19265 -0.30805 -0.62839 0.03134 7 1PY -0.25415 -0.34547 -0.06278 -0.12421 0.03031 8 1PZ -0.27038 -0.51763 -0.17785 0.07677 0.03545 9 3 C 1S -0.00277 0.00713 0.00745 -0.01580 -0.03375 10 1PX 0.00235 0.00216 -0.02558 0.02080 -0.04161 11 1PY -0.01313 0.01885 0.01556 -0.00124 -0.02927 12 1PZ -0.00891 0.01478 -0.00077 -0.01491 0.01853 13 4 C 1S 0.28487 -0.01930 -0.48744 0.03083 -0.00277 14 1PX -0.01391 0.36968 0.00796 -0.24228 0.00704 15 1PY 0.48763 -0.01927 -0.64804 0.01780 -0.00752 16 1PZ 0.03095 -0.24244 -0.01525 0.31137 -0.01580 17 5 H 1S 0.56723 -0.42332 0.38249 -0.56411 -0.01270 18 6 H 1S -0.01343 -0.01608 -0.00243 -0.00265 0.55286 19 7 H 1S 0.04893 -0.00349 -0.06704 0.00974 0.01342 20 8 H 1S -0.01954 0.00777 0.01992 -0.01000 0.03980 21 9 H 1S -0.01654 0.03890 0.01688 -0.03438 0.00452 22 10 H 1S 0.00167 -0.02997 -0.00590 0.00070 0.55213 23 11 C 1S -0.00180 -0.02102 0.00442 0.02370 0.01381 24 1PX 0.00222 -0.00784 -0.00039 0.01336 -0.13464 25 1PY -0.00068 -0.02382 0.00612 0.02091 0.02015 26 1PZ 0.00572 -0.00270 0.00786 0.00328 0.04810 27 12 H 1S 0.00071 -0.02827 0.00445 0.02083 0.00666 28 13 H 1S 0.00804 -0.03163 0.00815 0.03360 -0.00043 29 14 C 1S -0.00624 -0.03925 0.00600 0.02944 -0.00427 30 1PX 0.01330 0.21653 -0.02449 -0.17293 0.03249 31 1PY 0.00005 0.02817 -0.00582 -0.02374 0.00076 32 1PZ -0.00548 -0.08632 0.01159 0.06748 -0.01399 33 15 H 1S 0.00203 0.00862 -0.00216 -0.00717 0.00896 34 16 H 1S 0.00161 0.00247 0.00097 -0.00102 0.00881 6 7 8 9 10 6 1PX 0.98503 7 1PY -0.00235 1.08817 8 1PZ 0.02417 -0.04806 1.07110 9 3 C 1S -0.04112 0.02966 0.01843 1.12398 10 1PX -0.22925 0.07363 0.12816 0.03102 0.98536 11 1PY -0.07090 0.02697 0.04391 -0.03066 0.00351 12 1PZ 0.12771 -0.04527 -0.11511 0.03545 0.02459 13 4 C 1S 0.00248 0.01310 -0.00890 0.29860 -0.33259 14 1PX 0.00225 -0.01867 0.01474 0.36266 0.20024 15 1PY 0.02574 0.01548 0.00060 -0.24091 0.30518 16 1PZ 0.02078 0.00101 -0.01484 0.25190 -0.62702 17 5 H 1S 0.01424 0.00694 0.02011 0.03982 -0.05895 18 6 H 1S 0.07719 0.80636 -0.10536 0.01343 0.01329 19 7 H 1S 0.01314 -0.01002 -0.00216 0.55290 0.06870 20 8 H 1S -0.05927 -0.02633 -0.02001 -0.01270 0.01416 21 9 H 1S 0.00074 -0.01641 0.00243 0.55218 0.24872 22 10 H 1S 0.24489 -0.30803 0.70773 0.00453 0.00097 23 11 C 1S 0.10894 -0.04892 -0.06682 -0.00427 0.00868 24 1PX -0.39856 0.15112 0.22175 0.03242 0.00890 25 1PY 0.08775 -0.01853 -0.05105 -0.00109 0.02249 26 1PZ 0.17345 -0.05888 -0.09420 -0.01396 -0.00306 27 12 H 1S 0.01386 -0.00279 -0.01078 0.00881 0.03349 28 13 H 1S 0.02497 -0.00054 -0.01254 0.00896 0.03450 29 14 C 1S 0.00870 0.00404 -0.01253 0.01359 0.10890 30 1PX 0.00843 -0.00732 0.01828 -0.13433 -0.40079 31 1PY -0.02248 0.01035 0.01445 -0.01865 -0.08367 32 1PZ -0.00299 0.00281 -0.00981 0.04789 0.17392 33 15 H 1S 0.03427 -0.01434 -0.02078 -0.00043 0.02492 34 16 H 1S 0.03327 -0.01357 -0.01837 0.00668 0.01393 11 12 13 14 15 11 1PY 1.08812 12 1PZ 0.04779 1.07120 13 4 C 1S 0.25794 -0.27037 1.10056 14 1PX 0.34281 -0.51575 -0.05293 1.00979 15 1PY -0.07005 0.18360 -0.02868 0.02681 0.99275 16 1PZ 0.13103 0.07701 -0.03464 0.00543 0.02303 17 5 H 1S 0.02699 -0.02000 -0.01954 0.00757 -0.01999 18 6 H 1S 0.00990 -0.00218 0.04892 -0.00267 0.06707 19 7 H 1S -0.80704 -0.10577 -0.01343 -0.01598 0.00261 20 8 H 1S -0.00709 0.02011 0.56721 -0.42759 -0.37762 21 9 H 1S 0.30520 0.70759 0.00167 -0.02987 0.00624 22 10 H 1S 0.01641 0.00241 -0.01653 0.03871 -0.01730 23 11 C 1S -0.00412 -0.01256 -0.00624 -0.03936 -0.00558 24 1PX 0.00743 0.01805 0.01329 0.21583 0.02195 25 1PY 0.01001 -0.01464 -0.00019 -0.03040 -0.00572 26 1PZ -0.00281 -0.00977 -0.00548 -0.08615 -0.01060 27 12 H 1S 0.01325 -0.01844 0.00161 0.00247 -0.00100 28 13 H 1S 0.01401 -0.02081 0.00203 0.00866 0.00207 29 14 C 1S 0.04757 -0.06654 -0.00181 -0.02102 -0.00417 30 1PX -0.14702 0.22216 0.00220 -0.00755 0.00058 31 1PY -0.01614 0.04871 0.00067 0.02394 0.00585 32 1PZ 0.05702 -0.09426 0.00571 -0.00276 -0.00783 33 15 H 1S 0.00027 -0.01254 0.00799 -0.03163 -0.00775 34 16 H 1S 0.00265 -0.01081 0.00072 -0.02817 -0.00413 16 17 18 19 20 16 1PZ 1.05060 17 5 H 1S -0.01002 0.86248 18 6 H 1S 0.00969 -0.01991 0.86535 19 7 H 1S -0.00270 -0.01274 0.00219 0.86532 20 8 H 1S -0.56419 -0.01509 -0.01274 -0.01991 0.86251 21 9 H 1S 0.00066 0.00759 0.00061 -0.00634 0.07761 22 10 H 1S -0.03438 0.07757 -0.00636 0.00059 0.00759 23 11 C 1S 0.02948 0.00421 -0.00498 0.00901 0.00346 24 1PX -0.17214 -0.02528 0.00252 0.00532 -0.00328 25 1PY 0.02545 0.00154 0.00106 -0.01365 0.00008 26 1PZ 0.06724 0.00859 -0.00024 -0.00213 0.00160 27 12 H 1S -0.00104 0.00670 0.00617 -0.00233 0.00308 28 13 H 1S -0.00719 0.00015 0.00681 -0.00197 0.00248 29 14 C 1S 0.02366 0.00346 0.00905 -0.00497 0.00419 30 1PX 0.01307 -0.00330 0.00558 0.00256 -0.02531 31 1PY -0.02101 -0.00005 0.01367 -0.00108 -0.00129 32 1PZ 0.00325 0.00160 -0.00217 -0.00025 0.00860 33 15 H 1S 0.03346 0.00246 -0.00196 0.00683 0.00015 34 16 H 1S 0.02072 0.00308 -0.00233 0.00621 0.00669 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.04887 0.85080 23 11 C 1S -0.00850 0.00530 1.11899 24 1PX 0.05371 -0.02223 0.01140 1.02291 25 1PY -0.00760 -0.00126 0.05832 0.00968 1.02266 26 1PZ -0.01919 0.01232 -0.00606 0.03899 -0.00838 27 12 H 1S 0.00253 0.00108 0.55443 -0.14201 0.39736 28 13 H 1S 0.00585 0.00607 0.55469 0.38584 0.39649 29 14 C 1S 0.00531 -0.00850 0.30557 -0.07621 -0.49401 30 1PX -0.02227 0.05395 -0.07163 0.66187 -0.05830 31 1PY 0.00146 0.00706 0.49465 0.04523 -0.64637 32 1PZ 0.01238 -0.01926 0.03043 -0.22459 0.02103 33 15 H 1S 0.00615 0.00585 -0.00972 0.01901 0.01494 34 16 H 1S 0.00103 0.00252 -0.00745 0.01683 0.01197 26 27 28 29 30 26 1PZ 1.11569 27 12 H 1S -0.69513 0.85614 28 13 H 1S 0.59530 -0.01060 0.86254 29 14 C 1S 0.03005 -0.00744 -0.00970 1.11903 30 1PX -0.22473 0.01682 0.01899 0.01086 1.02280 31 1PY -0.01911 -0.01210 -0.01508 -0.05843 -0.00964 32 1PZ 0.19344 0.00262 -0.01898 -0.00610 0.03902 33 15 H 1S -0.01892 0.07692 -0.02605 0.55478 0.38139 34 16 H 1S 0.00268 -0.02616 0.07692 0.55449 -0.14657 31 32 33 34 31 1PY 1.02285 32 1PZ 0.00793 1.11574 33 15 H 1S -0.40072 0.59529 0.86255 34 16 H 1S -0.39571 -0.69509 -0.01060 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10059 2 1PX 0.00000 1.00931 3 1PY 0.00000 0.00000 0.99340 4 1PZ 0.00000 0.00000 0.00000 1.05077 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98503 7 1PY 0.00000 1.08817 8 1PZ 0.00000 0.00000 1.07110 9 3 C 1S 0.00000 0.00000 0.00000 1.12398 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98536 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08812 12 1PZ 0.00000 1.07120 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00979 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99275 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05060 17 5 H 1S 0.00000 0.86248 18 6 H 1S 0.00000 0.00000 0.86535 19 7 H 1S 0.00000 0.00000 0.00000 0.86532 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86251 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02291 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02266 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 1.11569 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11903 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02280 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 1.02285 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.10059 2 1PX 1.00931 3 1PY 0.99340 4 1PZ 1.05077 5 2 C 1S 1.12398 6 1PX 0.98503 7 1PY 1.08817 8 1PZ 1.07110 9 3 C 1S 1.12398 10 1PX 0.98536 11 1PY 1.08812 12 1PZ 1.07120 13 4 C 1S 1.10056 14 1PX 1.00979 15 1PY 0.99275 16 1PZ 1.05060 17 5 H 1S 0.86248 18 6 H 1S 0.86535 19 7 H 1S 0.86532 20 8 H 1S 0.86251 21 9 H 1S 0.85078 22 10 H 1S 0.85080 23 11 C 1S 1.11899 24 1PX 1.02291 25 1PY 1.02266 26 1PZ 1.11569 27 12 H 1S 0.85614 28 13 H 1S 0.86254 29 14 C 1S 1.11903 30 1PX 1.02280 31 1PY 1.02285 32 1PZ 1.11574 33 15 H 1S 0.86255 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268276 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268658 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153709 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862483 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865350 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865316 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850778 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850805 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280259 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862542 0.000000 0.000000 0.000000 14 C 0.000000 4.280424 0.000000 0.000000 15 H 0.000000 0.000000 0.862545 0.000000 16 H 0.000000 0.000000 0.000000 0.856132 Mulliken charges: 1 1 C -0.154075 2 C -0.268276 3 C -0.268658 4 C -0.153709 5 H 0.137517 6 H 0.134650 7 H 0.134684 8 H 0.137494 9 H 0.149222 10 H 0.149195 11 C -0.280259 12 H 0.143857 13 H 0.137458 14 C -0.280424 15 H 0.137455 16 H 0.143868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016559 2 C 0.015569 3 C 0.015249 4 C -0.016214 11 C 0.001057 14 C 0.000898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0014 Z= 0.1479 Tot= 0.5518 N-N= 1.440479779017D+02 E-N=-2.461458706819D+02 KE=-2.102705084652D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057670 -1.075216 2 O -0.952660 -0.971422 3 O -0.926215 -0.941258 4 O -0.805958 -0.818322 5 O -0.751850 -0.777569 6 O -0.656493 -0.680203 7 O -0.619269 -0.613095 8 O -0.588266 -0.586491 9 O -0.530479 -0.499589 10 O -0.512342 -0.489804 11 O -0.501750 -0.505143 12 O -0.462286 -0.453821 13 O -0.461060 -0.480601 14 O -0.440220 -0.447706 15 O -0.429254 -0.457706 16 O -0.327561 -0.360844 17 O -0.325325 -0.354734 18 V 0.017321 -0.260068 19 V 0.030666 -0.254560 20 V 0.098253 -0.218328 21 V 0.184933 -0.168047 22 V 0.193659 -0.188143 23 V 0.209696 -0.151714 24 V 0.210098 -0.237057 25 V 0.216290 -0.211589 26 V 0.218224 -0.178889 27 V 0.224912 -0.243700 28 V 0.229004 -0.244546 29 V 0.234947 -0.245868 30 V 0.238247 -0.189035 31 V 0.239724 -0.207087 32 V 0.244455 -0.201760 33 V 0.244612 -0.228593 34 V 0.249275 -0.209635 Total kinetic energy from orbitals=-2.102705084652D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C6H10|SJP115|13-Mar-2018|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.2364345564,-0.74636496 5,-0.2981834695|C,0.3417985305,-1.4211309314,0.5069572421|C,0.43430885 08,1.3977120973,0.503750199|C,1.2826056358,0.6640647263,-0.299783477|H ,1.7969670974,-1.2831662926,-1.0630225791|H,0.1921097097,-2.4874001133 ,0.4008472348|H,0.3538332412,2.4710796175,0.3947611718|H,1.8770591394, 1.1612700033,-1.0658086483|H,0.1170159961,1.0388325587,1.4778832157|H, 0.0493790059,-1.0400967513,1.4805239753|C,-1.4774616036,-0.6441628299, -0.2375891433|H,-1.34213151,-1.2021760962,-1.1562798677|H,-2.014213032 2,-1.1822278379,0.5337285998|C,-1.4331663342,0.7368867659,-0.239386169 9|H,-1.9334562309,1.3104834259,0.5307145936|H,-1.2613510521,1.28285862 27,-1.1591288773||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD =4.885e-009|RMSF=1.992e-005|Dipole=-0.2084177,0.0062824,0.0604663|PG=C 01 [X(C6H10)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 10:19:42 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\2nd attempt\TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2364345564,-0.746364965,-0.2981834695 C,0,0.3417985305,-1.4211309314,0.5069572421 C,0,0.4343088508,1.3977120973,0.503750199 C,0,1.2826056358,0.6640647263,-0.299783477 H,0,1.7969670974,-1.2831662926,-1.0630225791 H,0,0.1921097097,-2.4874001133,0.4008472348 H,0,0.3538332412,2.4710796175,0.3947611718 H,0,1.8770591394,1.1612700033,-1.0658086483 H,0,0.1170159961,1.0388325587,1.4778832157 H,0,0.0493790059,-1.0400967513,1.4805239753 C,0,-1.4774616036,-0.6441628299,-0.2375891433 H,0,-1.34213151,-1.2021760962,-1.1562798677 H,0,-2.0142130322,-1.1822278379,0.5337285998 C,0,-1.4331663342,0.7368867659,-0.2393861699 H,0,-1.9334562309,1.3104834259,0.5307145936 H,0,-1.2613510521,1.2828586227,-1.1591288773 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4112 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.1137 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3797 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.1158 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,14) 2.3331 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3324 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.2749 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.706 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1451 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3429 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.9583 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 121.7553 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 99.9478 calculate D2E/DX2 analytically ! ! A7 A(6,2,10) 113.3652 calculate D2E/DX2 analytically ! ! A8 A(6,2,11) 102.0424 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.9728 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 121.7727 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 99.9071 calculate D2E/DX2 analytically ! ! A12 A(7,3,9) 113.3693 calculate D2E/DX2 analytically ! ! A13 A(7,3,14) 102.0542 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 120.7098 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 118.3392 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 120.1466 calculate D2E/DX2 analytically ! ! A17 A(2,10,13) 81.325 calculate D2E/DX2 analytically ! ! A18 A(2,11,12) 90.1063 calculate D2E/DX2 analytically ! ! A19 A(2,11,13) 89.6032 calculate D2E/DX2 analytically ! ! A20 A(2,11,14) 109.8929 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 117.0943 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.6062 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2057 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6439 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.8947 calculate D2E/DX2 analytically ! ! A26 A(3,14,11) 109.8777 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 89.5734 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 90.046 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.6093 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 73.4371 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 117.021 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.9137 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6585 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2143 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 170.2784 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -33.4902 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) 59.6552 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.7287 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 156.9601 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,11) -109.8944 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0073 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -169.7371 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.7415 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.003 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,13) 122.7905 calculate D2E/DX2 analytically ! ! D12 D(6,2,10,13) -79.3266 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) 70.7803 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -175.0142 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,14) -52.0885 calculate D2E/DX2 analytically ! ! D16 D(6,2,11,12) -54.0699 calculate D2E/DX2 analytically ! ! D17 D(6,2,11,13) 60.1356 calculate D2E/DX2 analytically ! ! D18 D(6,2,11,14) -176.9387 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,1) -170.2203 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,8) -0.6606 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,1) 33.4431 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,8) -156.9973 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,1) -59.6054 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,8) 109.9543 calculate D2E/DX2 analytically ! ! D25 D(4,3,14,11) 52.0656 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 174.9959 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) -70.7895 calculate D2E/DX2 analytically ! ! D28 D(7,3,14,11) 176.9203 calculate D2E/DX2 analytically ! ! D29 D(7,3,14,15) -60.1495 calculate D2E/DX2 analytically ! ! D30 D(7,3,14,16) 54.0652 calculate D2E/DX2 analytically ! ! D31 D(2,10,11,13) 123.3438 calculate D2E/DX2 analytically ! ! D32 D(2,11,14,3) 0.0103 calculate D2E/DX2 analytically ! ! D33 D(2,11,14,9) -26.1576 calculate D2E/DX2 analytically ! ! D34 D(2,11,14,15) -101.9524 calculate D2E/DX2 analytically ! ! D35 D(2,11,14,16) 102.4443 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,3) 26.1845 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,9) 0.0167 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) -75.7782 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) 128.6185 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,3) -102.5031 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) -128.671 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.5342 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0691 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,3) 102.0118 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) 75.844 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0491 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.5542 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236435 -0.746365 -0.298183 2 6 0 0.341799 -1.421131 0.506957 3 6 0 0.434309 1.397712 0.503750 4 6 0 1.282606 0.664065 -0.299783 5 1 0 1.796967 -1.283166 -1.063023 6 1 0 0.192110 -2.487400 0.400847 7 1 0 0.353833 2.471080 0.394761 8 1 0 1.877059 1.161270 -1.065809 9 1 0 0.117016 1.038833 1.477883 10 1 0 0.049379 -1.040097 1.480524 11 6 0 -1.477462 -0.644163 -0.237589 12 1 0 -1.342132 -1.202176 -1.156280 13 1 0 -2.014213 -1.182228 0.533729 14 6 0 -1.433166 0.736887 -0.239386 15 1 0 -1.933456 1.310483 0.530715 16 1 0 -1.261351 1.282859 -1.159129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379831 0.000000 3 C 2.425607 2.820362 0.000000 4 C 1.411186 2.425694 1.379678 0.000000 5 H 1.089647 2.145084 3.390977 2.153790 0.000000 6 H 2.147199 1.081941 3.894014 3.407608 2.483679 7 H 3.407507 3.893846 1.081884 2.147164 4.278099 8 H 2.153769 3.391078 2.144982 1.089671 2.445750 9 H 2.755801 2.654175 1.085543 2.158506 3.830159 10 H 2.158513 1.085600 2.654274 2.755814 3.095606 11 C 2.716496 2.113702 2.893735 3.055045 3.436793 12 H 2.755557 2.376956 3.559615 3.332519 3.141528 13 H 3.383602 2.368244 3.557000 3.869438 4.133388 14 C 3.054548 2.892156 2.115752 2.717419 3.897788 15 H 3.868579 3.555146 2.369525 3.383879 4.814881 16 H 3.331352 3.557737 2.377734 2.755557 3.993373 6 7 8 9 10 6 H 0.000000 7 H 4.961120 0.000000 8 H 4.278192 2.483764 0.000000 9 H 3.687813 1.811234 3.095660 0.000000 10 H 1.811287 3.687809 3.830175 2.080031 0.000000 11 C 2.567605 3.668548 3.898505 2.884038 2.332363 12 H 2.535812 4.332993 3.994653 3.753671 2.985851 13 H 2.566903 4.355871 4.815859 3.219732 2.274870 14 C 3.667076 2.569618 3.438120 2.333078 2.883349 15 H 4.354172 2.568494 4.134148 2.274942 3.218540 16 H 4.331388 2.536782 3.142151 2.985511 3.752586 11 12 13 14 15 11 C 0.000000 12 H 1.083368 0.000000 13 H 1.082842 1.818851 0.000000 14 C 1.381761 2.146846 2.149028 0.000000 15 H 2.149154 3.083679 2.494021 1.082755 0.000000 16 H 2.146940 2.486349 3.083702 1.083297 1.818807 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 -1.256308 0.712131 -0.285030 2 6 0 -0.371634 1.411736 0.509852 3 6 0 -0.387603 -1.408581 0.509642 4 6 0 -1.264181 -0.699034 -0.285132 5 1 0 -1.839479 1.232754 -1.044105 6 1 0 -0.252112 2.481569 0.401367 7 1 0 -0.279202 -2.479477 0.400542 8 1 0 -1.853197 -1.212957 -1.044293 9 1 0 -0.069614 -1.040246 1.480012 10 1 0 -0.058424 1.039754 1.480448 11 6 0 1.459861 0.683688 -0.253895 12 1 0 1.299463 1.236903 -1.171453 13 1 0 1.990147 1.236896 0.511157 14 6 0 1.453063 -0.698056 -0.254235 15 1 0 1.977074 -1.257091 0.510782 16 1 0 1.286159 -1.249411 -1.171668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992919 3.8661591 2.4557264 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.374077563107 1.345731653269 -0.538629547346 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.702286236203 2.667794913290 0.963480749352 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.732464039406 -2.661832299833 0.963084543155 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.388955842173 -1.320982109390 -0.538821393419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -3.476112411730 2.329567071403 -1.973071596703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.476422710799 4.689485284990 0.758473170548 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.527614748837 -4.685533147304 0.756915179369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.502034954887 -2.292157227122 -1.973427304831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.131551599023 -1.965780740255 2.796817089886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.110404760655 1.964851158690 2.797642078167 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.758736904753 1.291983590802 -0.479792512719 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 2.455629719547 2.337407170760 -2.213725406860 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.760833636849 2.337394306799 0.965946174401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.745890367312 -1.319134480067 -0.480434424833 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.736127688404 -2.375557332414 0.965237845279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.430488594069 -2.361044153971 -2.214131714392 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 144.0479779017 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 1\2nd attempt\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860279577 A.U. after 2 cycles NFock= 1 Conv=0.32D-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=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.88D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.88D-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=2.49D-06 Max=1.21D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.84D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=1.01D-07 Max=1.28D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-08 Max=1.45D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.64D-09 Max=1.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.42074 -0.30340 0.28843 -0.26980 -0.18310 2 1PX 0.08885 0.01644 0.08421 0.15099 0.01518 3 1PY -0.06897 0.06983 0.20402 0.20294 -0.12136 4 1PZ 0.05901 -0.01146 0.06472 0.17738 -0.00895 5 2 C 1S 0.34952 -0.08815 0.47075 0.36852 -0.04163 6 1PX -0.04196 0.11805 -0.05621 0.05903 0.16500 7 1PY -0.09820 0.03918 0.01142 0.08460 0.02223 8 1PZ -0.05785 0.03532 -0.05762 0.12111 0.05053 9 3 C 1S 0.34925 -0.09052 -0.47040 0.36876 0.04108 10 1PX -0.04094 0.11766 0.05579 0.05799 -0.16463 11 1PY 0.09870 -0.04049 0.01085 -0.08526 0.02395 12 1PZ -0.05783 0.03566 0.05753 0.12098 -0.05090 13 4 C 1S 0.42069 -0.30474 -0.28724 -0.26948 0.18343 14 1PX 0.08955 0.01523 -0.08204 0.14876 -0.01686 15 1PY 0.06801 -0.06905 0.20523 -0.20486 -0.12098 16 1PZ 0.05900 -0.01178 -0.06468 0.17739 0.00847 17 5 H 1S 0.13871 -0.12334 0.13544 -0.18317 -0.11896 18 6 H 1S 0.12153 -0.01572 0.22685 0.21646 0.00728 19 7 H 1S 0.12139 -0.01683 -0.22676 0.21655 -0.00749 20 8 H 1S 0.13868 -0.12395 -0.13492 -0.18300 0.11933 21 9 H 1S 0.16151 -0.00818 -0.17523 0.23631 -0.03426 22 10 H 1S 0.16162 -0.00732 0.17523 0.23627 0.03370 23 11 C 1S 0.27717 0.50644 0.11808 -0.12773 0.40900 24 1PX -0.04628 0.04408 -0.03259 -0.05698 0.03845 25 1PY -0.06257 -0.14403 0.08577 0.08368 0.27818 26 1PZ 0.01258 -0.00510 0.01101 0.06228 -0.00317 27 12 H 1S 0.11897 0.19682 0.08157 -0.05927 0.27193 28 13 H 1S 0.11329 0.21087 0.07882 -0.01880 0.28967 29 14 C 1S 0.27697 0.50587 -0.12068 -0.12841 -0.40894 30 1PX -0.04559 0.04557 0.03305 -0.05776 -0.03538 31 1PY 0.06314 0.14398 0.08460 -0.08266 0.27865 32 1PZ 0.01258 -0.00506 -0.01087 0.06217 0.00316 33 15 H 1S 0.11319 0.21047 -0.07991 -0.01924 -0.28971 34 16 H 1S 0.11889 0.19641 -0.08261 -0.05964 -0.27193 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.28061 0.00128 0.02520 -0.01996 -0.01953 2 1PX -0.06952 -0.12847 -0.20796 -0.18803 -0.13944 3 1PY 0.16708 0.29792 -0.03675 -0.28507 0.05604 4 1PZ -0.11751 -0.23152 -0.13250 -0.16010 -0.06998 5 2 C 1S -0.23979 0.06023 -0.00937 -0.00423 0.02904 6 1PX -0.15046 -0.01354 0.08369 0.24115 0.00962 7 1PY -0.11817 0.34642 0.09821 0.04686 0.04694 8 1PZ -0.25313 -0.15523 0.15878 0.30672 0.14854 9 3 C 1S 0.23985 0.06004 -0.00915 -0.00425 0.02858 10 1PX 0.14932 -0.01736 0.08270 0.24067 0.00983 11 1PY -0.12013 -0.34606 -0.09930 -0.04930 -0.05117 12 1PZ 0.25285 -0.15552 0.15878 0.30683 0.14738 13 4 C 1S -0.28056 0.00146 0.02493 -0.01980 -0.02001 14 1PX 0.07139 -0.13182 -0.20737 -0.18485 -0.14123 15 1PY 0.16612 -0.29653 0.03924 0.28711 -0.05454 16 1PZ 0.11733 -0.23169 -0.13237 -0.16010 -0.07168 17 5 H 1S 0.25969 0.24377 0.13851 0.04713 0.10171 18 6 H 1S -0.18733 0.26325 0.05765 0.03534 0.03247 19 7 H 1S 0.18755 0.26305 0.05784 0.03515 0.03534 20 8 H 1S -0.25952 0.24397 0.13823 0.04729 0.10280 21 9 H 1S 0.24382 -0.14816 0.10466 0.23692 0.10450 22 10 H 1S -0.24397 -0.14801 0.10454 0.23674 0.10621 23 11 C 1S 0.14389 0.01015 -0.00305 -0.02076 0.02212 24 1PX 0.03234 0.00600 0.20032 -0.10882 -0.11843 25 1PY 0.09346 0.09563 0.04362 0.19149 -0.56075 26 1PZ -0.05002 -0.13631 0.42620 -0.22192 -0.02987 27 12 H 1S 0.12495 0.11906 -0.24204 0.19870 -0.17018 28 13 H 1S 0.07753 -0.02135 0.28218 -0.07449 -0.25502 29 14 C 1S -0.14382 0.01054 -0.00307 -0.02077 0.02198 30 1PX -0.03131 0.00511 0.19984 -0.11086 -0.11275 31 1PY 0.09394 -0.09584 -0.04578 -0.19029 0.56193 32 1PZ 0.04944 -0.13635 0.42616 -0.22222 -0.03017 33 15 H 1S -0.07780 -0.02109 0.28212 -0.07460 -0.25539 34 16 H 1S -0.12463 0.11929 -0.24207 0.19887 -0.16986 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46106 -0.44022 -0.42925 1 1 C 1S -0.06371 -0.02354 -0.06547 0.04699 -0.02025 2 1PX -0.14357 0.28494 0.24935 -0.04464 0.14713 3 1PY 0.00530 -0.18662 -0.02576 -0.38686 0.00467 4 1PZ -0.20145 -0.27518 0.20818 0.19857 0.13771 5 2 C 1S -0.05064 0.00731 0.05264 0.00573 0.01046 6 1PX 0.09000 0.31277 -0.11551 -0.07265 -0.10580 7 1PY 0.48436 0.04499 0.01193 0.33038 0.05757 8 1PZ -0.11673 -0.22818 -0.29340 -0.03710 -0.23685 9 3 C 1S 0.05087 0.00668 -0.05268 0.00576 -0.01049 10 1PX -0.08514 0.31301 0.11219 -0.07579 0.10609 11 1PY 0.48496 -0.04769 0.01116 -0.32941 0.05633 12 1PZ 0.11835 -0.22439 0.29598 -0.03746 0.23681 13 4 C 1S 0.06357 -0.02265 0.06570 0.04698 0.02032 14 1PX 0.14208 0.28430 -0.25289 -0.04023 -0.14721 15 1PY 0.00287 0.18315 -0.02503 0.38731 0.00610 16 1PZ 0.20135 -0.27705 -0.20516 0.19836 -0.13736 17 5 H 1S 0.12746 -0.05594 -0.27223 -0.22251 -0.16189 18 6 H 1S 0.34740 0.08545 0.05336 0.26971 0.06255 19 7 H 1S -0.34724 0.08449 -0.05434 0.26962 -0.06258 20 8 H 1S -0.12658 -0.05305 0.27293 -0.22241 0.16189 21 9 H 1S 0.18710 -0.08989 0.20104 -0.15852 0.18447 22 10 H 1S -0.18619 -0.09265 -0.19992 -0.15844 -0.18464 23 11 C 1S -0.02227 -0.01006 0.00116 0.00352 0.00035 24 1PX -0.00059 -0.30432 -0.11744 0.16799 0.15857 25 1PY -0.00593 -0.03286 0.00262 -0.10944 0.00007 26 1PZ -0.04562 0.18811 -0.27084 -0.04938 0.37583 27 12 H 1S 0.02372 -0.09083 0.20024 -0.03123 -0.27946 28 13 H 1S -0.03601 -0.02627 -0.20530 -0.00884 0.28244 29 14 C 1S 0.02248 -0.01010 -0.00104 0.00366 -0.00033 30 1PX -0.00002 -0.30229 0.12074 0.16894 -0.15830 31 1PY -0.00115 0.03581 0.00105 0.10776 0.00187 32 1PZ 0.04526 0.19075 0.26892 -0.04913 -0.37576 33 15 H 1S 0.03393 -0.02390 0.20560 -0.00881 -0.28231 34 16 H 1S -0.02516 -0.09259 -0.19940 -0.03140 0.27938 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03067 0.09825 1 1 C 1S -0.00086 -0.00637 0.00433 -0.01677 0.05374 2 1PX -0.18700 0.35271 -0.23109 0.34182 -0.30372 3 1PY 0.03517 -0.02574 0.04874 -0.01082 0.00459 4 1PZ 0.23713 -0.31029 0.21109 -0.29087 0.29863 5 2 C 1S -0.05505 0.04767 0.08121 0.01885 0.04940 6 1PX -0.46416 0.06080 0.47895 -0.02649 0.34789 7 1PY 0.16011 -0.04733 -0.14715 -0.00741 -0.10023 8 1PZ 0.26621 0.02777 -0.28366 0.01925 -0.18016 9 3 C 1S 0.05977 0.04116 0.08127 -0.01757 -0.04903 10 1PX 0.47034 0.00956 0.48056 0.03415 -0.34799 11 1PY 0.15966 0.02933 0.14233 -0.00542 -0.09629 12 1PZ -0.26184 0.05702 -0.28368 -0.02390 0.17972 13 4 C 1S 0.00011 -0.00637 0.00418 0.01681 -0.05367 14 1PX 0.22567 0.32974 -0.22681 -0.34540 0.30364 15 1PY 0.03511 0.01804 -0.04603 -0.00775 0.00117 16 1PZ -0.27037 -0.28198 0.20704 0.29408 -0.29838 17 5 H 1S -0.05320 0.00958 0.03345 0.01127 -0.00098 18 6 H 1S 0.04075 -0.01088 -0.00713 0.00191 0.02131 19 7 H 1S -0.04178 -0.00650 -0.00699 -0.00182 -0.02133 20 8 H 1S 0.05408 0.00370 0.03363 -0.01070 0.00106 21 9 H 1S 0.01210 0.09645 -0.01143 -0.07276 0.01733 22 10 H 1S -0.00117 0.09729 -0.01260 0.07270 -0.01731 23 11 C 1S 0.02138 -0.07651 -0.04481 -0.07056 -0.05862 24 1PX 0.24395 0.46393 0.20963 0.48844 0.34859 25 1PY 0.01592 -0.10336 -0.04260 -0.07305 -0.05811 26 1PZ -0.11882 -0.17934 -0.08909 -0.19756 -0.14654 27 12 H 1S 0.07425 -0.02762 -0.04303 0.03099 0.00190 28 13 H 1S 0.05164 -0.01295 -0.04897 0.04270 -0.00092 29 14 C 1S -0.02971 -0.07342 -0.04584 0.06953 0.05826 30 1PX -0.19119 0.48940 0.21849 -0.48598 -0.34848 31 1PY 0.02923 0.09606 0.04157 -0.06740 -0.05444 32 1PZ 0.09849 -0.19154 -0.09250 0.19626 0.14629 33 15 H 1S -0.05263 -0.00723 -0.04815 -0.04333 0.00075 34 16 H 1S -0.07674 -0.01930 -0.04242 -0.03151 -0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.14341 0.07254 0.00616 0.02426 -0.24303 2 1PX 0.06062 0.29713 0.00646 0.00132 -0.07387 3 1PY 0.56905 0.06002 -0.03705 0.01700 -0.14998 4 1PZ 0.04769 0.29520 -0.00635 0.00458 -0.07027 5 2 C 1S -0.03965 -0.14404 0.02937 -0.01858 0.14612 6 1PX 0.13149 0.22075 -0.00106 0.00946 -0.11217 7 1PY 0.22532 0.08768 0.00196 0.04013 -0.40365 8 1PZ 0.02732 0.31224 0.00567 -0.01836 0.07918 9 3 C 1S 0.03938 -0.14381 -0.02905 -0.01901 0.14505 10 1PX -0.12857 0.21970 0.00106 0.00902 -0.10670 11 1PY 0.22626 -0.09056 0.00192 -0.04010 0.40420 12 1PZ -0.02661 0.31170 -0.00540 -0.01836 0.08059 13 4 C 1S 0.14370 0.07170 -0.00624 0.02413 -0.24094 14 1PX -0.05361 0.29614 -0.00678 0.00110 -0.07092 15 1PY 0.56950 -0.06445 -0.03687 -0.01760 0.15139 16 1PZ -0.04704 0.29513 0.00633 0.00467 -0.06937 17 5 H 1S -0.11045 0.31075 0.01457 -0.02075 0.16607 18 6 H 1S -0.24696 0.04594 -0.02672 -0.02855 0.29782 19 7 H 1S 0.24679 0.04525 0.02647 -0.02805 0.29823 20 8 H 1S 0.11092 0.31071 -0.01444 -0.02092 0.16589 21 9 H 1S -0.07535 -0.20580 0.01938 0.03885 -0.28641 22 10 H 1S 0.07506 -0.20624 -0.01974 0.03872 -0.28591 23 11 C 1S -0.01083 0.00310 -0.20471 -0.02657 0.01613 24 1PX 0.00036 -0.01145 0.07263 -0.17177 -0.00035 25 1PY 0.02354 0.00189 0.62744 -0.01562 0.01663 26 1PZ -0.00047 -0.00453 -0.02283 -0.39987 -0.04794 27 12 H 1S -0.00329 -0.00745 -0.16411 -0.36716 -0.06369 28 13 H 1S -0.00912 0.00538 -0.16885 0.41147 0.02801 29 14 C 1S 0.01088 0.00309 0.20551 -0.02334 0.01635 30 1PX -0.00013 -0.01139 -0.06359 -0.17233 -0.00075 31 1PY 0.02352 -0.00183 0.62749 0.02703 -0.01581 32 1PZ 0.00053 -0.00457 0.02912 -0.39876 -0.04779 33 15 H 1S 0.00901 0.00539 0.16217 0.41334 0.02820 34 16 H 1S 0.00328 -0.00752 0.16926 -0.36418 -0.06337 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23495 0.23825 1 1 C 1S -0.35184 0.33983 -0.00514 0.07403 0.15012 2 1PX -0.24839 -0.13183 -0.05869 -0.04236 0.07734 3 1PY -0.02961 -0.05470 -0.03332 0.00479 -0.28568 4 1PZ -0.17345 -0.15550 -0.08087 -0.07025 0.10218 5 2 C 1S 0.21307 -0.16733 0.39976 0.00793 0.18642 6 1PX -0.23188 -0.01892 0.04668 -0.01075 0.05237 7 1PY -0.03635 0.11572 0.14329 0.01569 0.36949 8 1PZ -0.34142 -0.15168 0.14474 0.01105 -0.00860 9 3 C 1S -0.21372 0.16625 0.39947 -0.00896 -0.18688 10 1PX 0.23213 0.01987 0.04526 0.01064 -0.04958 11 1PY -0.04120 0.11612 -0.14233 0.01577 0.36999 12 1PZ 0.34134 0.15082 0.14470 -0.01137 0.00693 13 4 C 1S 0.35276 -0.34045 -0.00716 -0.07398 -0.15239 14 1PX 0.24885 0.13142 -0.05796 0.04261 -0.07994 15 1PY -0.03293 -0.05582 0.03287 0.00423 -0.28308 16 1PZ 0.17434 0.15586 -0.08021 0.07042 -0.10123 17 5 H 1S 0.04842 -0.39932 -0.05271 -0.11419 0.11189 18 6 H 1S -0.14927 -0.00091 -0.38525 -0.00007 -0.43419 19 7 H 1S 0.14761 0.00217 -0.38389 0.00096 0.43442 20 8 H 1S -0.04829 0.40018 -0.05114 0.11430 -0.10888 21 9 H 1S -0.20084 -0.31365 -0.32125 -0.00260 0.02564 22 10 H 1S 0.20189 0.31480 -0.32080 0.00350 -0.02384 23 11 C 1S 0.00719 -0.08923 0.09952 0.47128 0.02603 24 1PX 0.01922 -0.03844 0.02294 0.13185 -0.00529 25 1PY -0.00780 0.02392 0.06747 -0.03150 -0.04045 26 1PZ -0.00260 -0.01445 -0.01968 0.06208 -0.02911 27 12 H 1S -0.00428 0.03620 -0.10365 -0.25367 -0.01825 28 13 H 1S -0.00327 0.07181 -0.07824 -0.40797 0.02384 29 14 C 1S -0.00722 0.08893 0.09891 -0.47038 -0.02671 30 1PX -0.01922 0.03858 0.02199 -0.13182 0.00482 31 1PY -0.00756 0.02372 -0.06838 -0.03079 -0.04000 32 1PZ 0.00286 0.01468 -0.01953 -0.06253 0.02924 33 15 H 1S 0.00308 -0.07167 -0.07813 0.40731 -0.02330 34 16 H 1S 0.00455 -0.03577 -0.10349 0.25248 0.01898 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S -0.29877 0.01310 0.01737 0.06278 2 1PX 0.06666 0.00907 -0.03912 -0.19758 3 1PY -0.24281 -0.02334 0.01588 0.05329 4 1PZ 0.12809 0.01311 -0.02954 -0.26121 5 2 C 1S 0.09178 0.00165 0.10225 0.31119 6 1PX -0.12584 0.00599 0.04598 0.02281 7 1PY 0.14268 0.02399 -0.01230 -0.08977 8 1PZ -0.22834 -0.00888 0.05736 0.17337 9 3 C 1S 0.09301 0.00383 0.10118 -0.31212 10 1PX -0.12735 -0.00331 0.04632 -0.02415 11 1PY -0.14382 0.02466 0.01020 -0.08958 12 1PZ -0.22903 0.01182 0.05632 -0.17374 13 4 C 1S -0.29765 -0.01225 0.01766 -0.06266 14 1PX 0.06952 -0.01139 -0.03790 0.19839 15 1PY 0.24408 -0.02395 -0.01395 0.05095 16 1PZ 0.12842 -0.01466 -0.02772 0.26141 17 5 H 1S 0.39631 0.00946 -0.05220 -0.28375 18 6 H 1S -0.19763 -0.02602 -0.06120 -0.10391 19 7 H 1S -0.20069 0.02273 -0.06221 0.10442 20 8 H 1S 0.39656 -0.01213 -0.05030 0.28381 21 9 H 1S 0.17224 -0.01926 -0.12729 0.38486 22 10 H 1S 0.17171 0.01242 -0.12927 -0.38386 23 11 C 1S -0.04494 -0.11703 -0.35571 -0.06429 24 1PX -0.00391 0.16231 -0.05784 0.01031 25 1PY -0.03301 -0.00288 -0.27244 -0.01586 26 1PZ 0.00754 0.45205 0.03559 -0.00133 27 12 H 1S 0.04550 0.43579 0.36245 0.05609 28 13 H 1S 0.04061 -0.26195 0.33784 0.05558 29 14 C 1S -0.04505 0.09797 -0.36246 0.06527 30 1PX -0.00360 -0.16539 -0.04653 -0.01034 31 1PY 0.03328 0.01344 0.27321 -0.01652 32 1PZ 0.00734 -0.45005 0.05932 0.00118 33 15 H 1S 0.04093 0.28010 0.32474 -0.05652 34 16 H 1S 0.04556 -0.41650 0.38581 -0.05711 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10059 2 1PX -0.05264 1.00931 3 1PY 0.02929 -0.02703 0.99340 4 1PZ -0.03459 0.00503 -0.02306 1.05077 5 2 C 1S 0.29850 0.36551 0.23671 0.25168 1.12398 6 1PX -0.33549 0.19265 -0.30805 -0.62839 0.03134 7 1PY -0.25415 -0.34547 -0.06278 -0.12421 0.03031 8 1PZ -0.27038 -0.51763 -0.17785 0.07677 0.03545 9 3 C 1S -0.00277 0.00713 0.00745 -0.01580 -0.03375 10 1PX 0.00235 0.00216 -0.02558 0.02080 -0.04161 11 1PY -0.01313 0.01885 0.01556 -0.00124 -0.02927 12 1PZ -0.00891 0.01478 -0.00077 -0.01491 0.01853 13 4 C 1S 0.28487 -0.01930 -0.48744 0.03083 -0.00277 14 1PX -0.01391 0.36968 0.00796 -0.24228 0.00704 15 1PY 0.48763 -0.01927 -0.64804 0.01780 -0.00752 16 1PZ 0.03095 -0.24244 -0.01525 0.31137 -0.01580 17 5 H 1S 0.56723 -0.42332 0.38249 -0.56411 -0.01270 18 6 H 1S -0.01343 -0.01608 -0.00243 -0.00265 0.55286 19 7 H 1S 0.04893 -0.00349 -0.06704 0.00974 0.01342 20 8 H 1S -0.01954 0.00777 0.01992 -0.01000 0.03980 21 9 H 1S -0.01654 0.03890 0.01688 -0.03438 0.00452 22 10 H 1S 0.00167 -0.02997 -0.00590 0.00070 0.55213 23 11 C 1S -0.00180 -0.02102 0.00442 0.02370 0.01381 24 1PX 0.00222 -0.00784 -0.00039 0.01336 -0.13464 25 1PY -0.00068 -0.02382 0.00612 0.02091 0.02015 26 1PZ 0.00572 -0.00270 0.00786 0.00328 0.04810 27 12 H 1S 0.00071 -0.02827 0.00445 0.02083 0.00666 28 13 H 1S 0.00804 -0.03163 0.00815 0.03360 -0.00043 29 14 C 1S -0.00624 -0.03925 0.00600 0.02944 -0.00427 30 1PX 0.01330 0.21653 -0.02449 -0.17293 0.03249 31 1PY 0.00005 0.02817 -0.00582 -0.02374 0.00076 32 1PZ -0.00548 -0.08632 0.01159 0.06748 -0.01399 33 15 H 1S 0.00203 0.00862 -0.00216 -0.00717 0.00896 34 16 H 1S 0.00161 0.00247 0.00097 -0.00102 0.00881 6 7 8 9 10 6 1PX 0.98503 7 1PY -0.00235 1.08817 8 1PZ 0.02417 -0.04806 1.07110 9 3 C 1S -0.04112 0.02966 0.01843 1.12398 10 1PX -0.22925 0.07363 0.12816 0.03102 0.98536 11 1PY -0.07090 0.02697 0.04391 -0.03066 0.00351 12 1PZ 0.12771 -0.04527 -0.11511 0.03545 0.02459 13 4 C 1S 0.00248 0.01310 -0.00890 0.29860 -0.33259 14 1PX 0.00225 -0.01867 0.01474 0.36266 0.20024 15 1PY 0.02574 0.01548 0.00060 -0.24091 0.30518 16 1PZ 0.02078 0.00101 -0.01484 0.25190 -0.62702 17 5 H 1S 0.01424 0.00694 0.02011 0.03982 -0.05895 18 6 H 1S 0.07719 0.80636 -0.10536 0.01343 0.01329 19 7 H 1S 0.01314 -0.01002 -0.00216 0.55290 0.06870 20 8 H 1S -0.05927 -0.02633 -0.02001 -0.01270 0.01416 21 9 H 1S 0.00074 -0.01641 0.00243 0.55218 0.24872 22 10 H 1S 0.24489 -0.30803 0.70773 0.00453 0.00097 23 11 C 1S 0.10894 -0.04892 -0.06682 -0.00427 0.00868 24 1PX -0.39856 0.15112 0.22175 0.03242 0.00890 25 1PY 0.08775 -0.01853 -0.05105 -0.00109 0.02249 26 1PZ 0.17345 -0.05888 -0.09420 -0.01396 -0.00306 27 12 H 1S 0.01386 -0.00279 -0.01078 0.00881 0.03349 28 13 H 1S 0.02497 -0.00054 -0.01254 0.00896 0.03450 29 14 C 1S 0.00870 0.00404 -0.01253 0.01359 0.10890 30 1PX 0.00843 -0.00732 0.01828 -0.13433 -0.40079 31 1PY -0.02248 0.01035 0.01445 -0.01865 -0.08367 32 1PZ -0.00299 0.00281 -0.00981 0.04789 0.17392 33 15 H 1S 0.03427 -0.01434 -0.02078 -0.00043 0.02492 34 16 H 1S 0.03327 -0.01357 -0.01837 0.00668 0.01393 11 12 13 14 15 11 1PY 1.08812 12 1PZ 0.04779 1.07120 13 4 C 1S 0.25794 -0.27037 1.10056 14 1PX 0.34281 -0.51575 -0.05293 1.00979 15 1PY -0.07005 0.18360 -0.02868 0.02681 0.99275 16 1PZ 0.13103 0.07701 -0.03464 0.00543 0.02303 17 5 H 1S 0.02699 -0.02000 -0.01954 0.00757 -0.01999 18 6 H 1S 0.00990 -0.00218 0.04892 -0.00267 0.06707 19 7 H 1S -0.80704 -0.10577 -0.01343 -0.01598 0.00261 20 8 H 1S -0.00709 0.02011 0.56721 -0.42759 -0.37762 21 9 H 1S 0.30520 0.70759 0.00167 -0.02987 0.00624 22 10 H 1S 0.01641 0.00241 -0.01653 0.03871 -0.01730 23 11 C 1S -0.00412 -0.01256 -0.00624 -0.03936 -0.00558 24 1PX 0.00743 0.01805 0.01329 0.21583 0.02195 25 1PY 0.01001 -0.01464 -0.00019 -0.03040 -0.00572 26 1PZ -0.00281 -0.00977 -0.00548 -0.08615 -0.01060 27 12 H 1S 0.01325 -0.01844 0.00161 0.00247 -0.00100 28 13 H 1S 0.01401 -0.02081 0.00203 0.00866 0.00207 29 14 C 1S 0.04757 -0.06654 -0.00181 -0.02102 -0.00417 30 1PX -0.14702 0.22216 0.00220 -0.00755 0.00058 31 1PY -0.01614 0.04871 0.00067 0.02394 0.00585 32 1PZ 0.05702 -0.09426 0.00571 -0.00276 -0.00783 33 15 H 1S 0.00027 -0.01254 0.00799 -0.03163 -0.00775 34 16 H 1S 0.00265 -0.01081 0.00072 -0.02817 -0.00413 16 17 18 19 20 16 1PZ 1.05060 17 5 H 1S -0.01002 0.86248 18 6 H 1S 0.00969 -0.01991 0.86535 19 7 H 1S -0.00270 -0.01274 0.00219 0.86532 20 8 H 1S -0.56419 -0.01509 -0.01274 -0.01991 0.86251 21 9 H 1S 0.00066 0.00759 0.00061 -0.00634 0.07761 22 10 H 1S -0.03438 0.07757 -0.00636 0.00059 0.00759 23 11 C 1S 0.02948 0.00421 -0.00498 0.00901 0.00346 24 1PX -0.17214 -0.02528 0.00252 0.00532 -0.00328 25 1PY 0.02545 0.00154 0.00106 -0.01365 0.00008 26 1PZ 0.06724 0.00859 -0.00024 -0.00213 0.00160 27 12 H 1S -0.00104 0.00670 0.00617 -0.00233 0.00308 28 13 H 1S -0.00719 0.00015 0.00681 -0.00197 0.00248 29 14 C 1S 0.02366 0.00346 0.00905 -0.00497 0.00419 30 1PX 0.01307 -0.00330 0.00558 0.00256 -0.02531 31 1PY -0.02101 -0.00005 0.01367 -0.00108 -0.00129 32 1PZ 0.00325 0.00160 -0.00217 -0.00025 0.00860 33 15 H 1S 0.03346 0.00246 -0.00196 0.00683 0.00015 34 16 H 1S 0.02072 0.00308 -0.00233 0.00621 0.00669 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.04887 0.85080 23 11 C 1S -0.00850 0.00530 1.11899 24 1PX 0.05371 -0.02223 0.01140 1.02291 25 1PY -0.00760 -0.00126 0.05832 0.00968 1.02266 26 1PZ -0.01919 0.01232 -0.00606 0.03899 -0.00838 27 12 H 1S 0.00253 0.00108 0.55443 -0.14201 0.39736 28 13 H 1S 0.00585 0.00607 0.55469 0.38584 0.39649 29 14 C 1S 0.00531 -0.00850 0.30557 -0.07621 -0.49401 30 1PX -0.02227 0.05395 -0.07163 0.66187 -0.05830 31 1PY 0.00146 0.00706 0.49465 0.04523 -0.64637 32 1PZ 0.01238 -0.01926 0.03043 -0.22459 0.02103 33 15 H 1S 0.00615 0.00585 -0.00972 0.01901 0.01494 34 16 H 1S 0.00103 0.00252 -0.00745 0.01683 0.01197 26 27 28 29 30 26 1PZ 1.11569 27 12 H 1S -0.69513 0.85614 28 13 H 1S 0.59530 -0.01060 0.86254 29 14 C 1S 0.03005 -0.00744 -0.00970 1.11903 30 1PX -0.22473 0.01682 0.01899 0.01086 1.02280 31 1PY -0.01911 -0.01210 -0.01508 -0.05843 -0.00964 32 1PZ 0.19344 0.00262 -0.01898 -0.00610 0.03902 33 15 H 1S -0.01892 0.07692 -0.02605 0.55478 0.38139 34 16 H 1S 0.00268 -0.02616 0.07692 0.55449 -0.14657 31 32 33 34 31 1PY 1.02285 32 1PZ 0.00793 1.11574 33 15 H 1S -0.40072 0.59529 0.86255 34 16 H 1S -0.39571 -0.69509 -0.01060 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10059 2 1PX 0.00000 1.00931 3 1PY 0.00000 0.00000 0.99340 4 1PZ 0.00000 0.00000 0.00000 1.05077 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98503 7 1PY 0.00000 1.08817 8 1PZ 0.00000 0.00000 1.07110 9 3 C 1S 0.00000 0.00000 0.00000 1.12398 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98536 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08812 12 1PZ 0.00000 1.07120 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00979 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99275 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05060 17 5 H 1S 0.00000 0.86248 18 6 H 1S 0.00000 0.00000 0.86535 19 7 H 1S 0.00000 0.00000 0.00000 0.86532 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86251 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02291 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02266 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 1.11569 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11903 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02280 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 1.02285 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.10059 2 1PX 1.00931 3 1PY 0.99340 4 1PZ 1.05077 5 2 C 1S 1.12398 6 1PX 0.98503 7 1PY 1.08817 8 1PZ 1.07110 9 3 C 1S 1.12398 10 1PX 0.98536 11 1PY 1.08812 12 1PZ 1.07120 13 4 C 1S 1.10056 14 1PX 1.00979 15 1PY 0.99275 16 1PZ 1.05060 17 5 H 1S 0.86248 18 6 H 1S 0.86535 19 7 H 1S 0.86532 20 8 H 1S 0.86251 21 9 H 1S 0.85078 22 10 H 1S 0.85080 23 11 C 1S 1.11899 24 1PX 1.02291 25 1PY 1.02266 26 1PZ 1.11569 27 12 H 1S 0.85614 28 13 H 1S 0.86254 29 14 C 1S 1.11903 30 1PX 1.02280 31 1PY 1.02285 32 1PZ 1.11574 33 15 H 1S 0.86255 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268276 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268658 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153709 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862483 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865350 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865316 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850778 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850805 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280259 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862542 0.000000 0.000000 0.000000 14 C 0.000000 4.280424 0.000000 0.000000 15 H 0.000000 0.000000 0.862545 0.000000 16 H 0.000000 0.000000 0.000000 0.856132 Mulliken charges: 1 1 C -0.154075 2 C -0.268276 3 C -0.268658 4 C -0.153709 5 H 0.137517 6 H 0.134650 7 H 0.134684 8 H 0.137494 9 H 0.149222 10 H 0.149195 11 C -0.280259 12 H 0.143857 13 H 0.137458 14 C -0.280424 15 H 0.137455 16 H 0.143868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016559 2 C 0.015569 3 C 0.015249 4 C -0.016214 11 C 0.001057 14 C 0.000898 APT charges: 1 1 C -0.194949 2 C -0.219353 3 C -0.220187 4 C -0.193787 5 H 0.154348 6 H 0.154968 7 H 0.154917 8 H 0.154214 9 H 0.122276 10 H 0.122188 11 C -0.303757 12 H 0.135729 13 H 0.150712 14 C -0.303810 15 H 0.150695 16 H 0.135722 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040601 2 C 0.057802 3 C 0.057006 4 C -0.039574 11 C -0.017317 14 C -0.017393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0014 Z= 0.1479 Tot= 0.5518 N-N= 1.440479779017D+02 E-N=-2.461458706796D+02 KE=-2.102705084698D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057670 -1.075216 2 O -0.952660 -0.971422 3 O -0.926215 -0.941258 4 O -0.805958 -0.818322 5 O -0.751850 -0.777569 6 O -0.656493 -0.680203 7 O -0.619269 -0.613095 8 O -0.588266 -0.586491 9 O -0.530479 -0.499589 10 O -0.512342 -0.489804 11 O -0.501750 -0.505143 12 O -0.462286 -0.453821 13 O -0.461060 -0.480601 14 O -0.440220 -0.447706 15 O -0.429254 -0.457706 16 O -0.327561 -0.360844 17 O -0.325325 -0.354734 18 V 0.017321 -0.260068 19 V 0.030666 -0.254560 20 V 0.098253 -0.218328 21 V 0.184933 -0.168047 22 V 0.193659 -0.188143 23 V 0.209696 -0.151714 24 V 0.210098 -0.237057 25 V 0.216290 -0.211589 26 V 0.218224 -0.178889 27 V 0.224912 -0.243700 28 V 0.229004 -0.244546 29 V 0.234947 -0.245868 30 V 0.238247 -0.189035 31 V 0.239724 -0.207087 32 V 0.244455 -0.201760 33 V 0.244612 -0.228593 34 V 0.249275 -0.209635 Total kinetic energy from orbitals=-2.102705084698D+01 Exact polarizability: 62.755 0.025 67.150 6.718 -0.043 33.561 Approx polarizability: 52.472 0.030 60.144 7.647 -0.046 24.975 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 --- -948.3151 -3.3933 -2.0958 -0.1015 -0.0054 1.2959 Low frequencies --- 5.7876 145.1479 200.6921 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5156921 4.8970068 3.6312910 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 -- -948.3151 145.1477 200.6921 Red. masses -- 6.8339 2.0450 4.7282 Frc consts -- 3.6210 0.0254 0.1122 IR Inten -- 15.7414 0.5769 2.1952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 2 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 3 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.25 -0.14 0.10 4 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 5 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 6 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.25 -0.14 -0.10 7 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 8 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 10 1 -0.25 0.08 0.17 0.10 -0.12 0.02 0.03 -0.11 -0.01 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.01 0.21 0.09 12 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.30 0.18 0.30 0.09 13 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 14 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 15 1 0.19 0.05 -0.08 0.03 0.28 0.37 -0.09 0.09 -0.12 16 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.3338 355.1005 406.8906 Red. masses -- 2.6570 2.7479 2.0293 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4123 0.6348 1.2557 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 2 6 -0.03 -0.07 0.16 -0.01 0.22 -0.01 0.05 -0.01 -0.06 3 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 4 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 5 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 6 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 7 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 8 1 0.33 -0.04 -0.21 0.19 0.10 -0.10 0.39 0.01 -0.36 9 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 10 1 -0.13 -0.22 0.14 -0.01 0.47 0.07 0.28 0.02 -0.13 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 12 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 13 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 16 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.5396 592.4362 662.0373 Red. masses -- 3.6328 2.3567 1.0869 Frc consts -- 0.4679 0.4873 0.2807 IR Inten -- 3.5610 3.2314 5.9874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 2 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 3 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 4 6 0.08 0.04 -0.07 -0.13 -0.13 -0.13 0.00 0.00 0.02 5 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 6 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 7 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 8 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 11 6 -0.27 -0.06 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 13 1 -0.29 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.07 0.29 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 16 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9579 796.8309 863.1797 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7890 0.0042 9.0550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 0.01 0.00 0.00 2 6 -0.01 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 3 6 0.00 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 4 6 -0.05 0.01 0.03 0.07 0.02 -0.03 0.01 0.00 0.00 5 1 0.28 -0.03 -0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 6 1 0.31 -0.10 -0.30 0.41 -0.11 -0.33 0.00 0.00 0.00 7 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 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 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 10 1 -0.29 0.16 0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 11 6 0.03 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 0.03 12 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 0.04 -0.42 -0.26 13 1 0.04 0.01 -0.04 0.06 0.02 -0.04 -0.21 0.42 -0.16 14 6 0.03 0.00 -0.02 -0.02 0.01 0.01 0.01 0.00 0.03 15 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 16 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 0.05 0.42 -0.26 13 14 15 A A A Frequencies -- 898.0449 924.2204 927.1242 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6034 0.5706 0.5400 IR Inten -- 8.8803 26.7776 0.8818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 2 6 0.03 0.01 -0.06 -0.01 0.04 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 5 1 0.20 -0.06 -0.19 -0.33 0.03 0.27 -0.01 0.02 0.03 6 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 7 1 0.32 0.02 0.06 0.45 0.02 -0.02 -0.01 0.00 -0.02 8 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 10 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 12 1 -0.23 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.03 -0.13 13 1 -0.21 0.03 0.10 -0.07 -0.02 0.04 -0.45 0.03 0.25 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 15 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.44 0.02 -0.25 16 1 -0.24 0.02 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.7129 973.5384 1035.6409 Red. masses -- 1.3239 1.4213 1.1320 Frc consts -- 0.7110 0.7937 0.7153 IR Inten -- 5.4557 2.0756 0.7626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 2 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 3 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 5 1 0.10 -0.11 -0.17 -0.48 0.04 0.42 0.03 0.07 0.00 6 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 7 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.07 0.27 8 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 9 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.01 0.12 10 1 -0.31 -0.22 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 11 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.20 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 13 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 14 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 16 1 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8500 1092.1801 1092.8399 Red. masses -- 1.4822 1.2375 1.3035 Frc consts -- 0.9588 0.8698 0.9172 IR Inten -- 10.1558 87.5308 26.0155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.07 -0.01 0.02 -0.02 -0.01 0.01 0.02 2 6 -0.01 -0.10 0.04 -0.02 0.00 0.03 0.08 -0.04 -0.06 3 6 0.01 -0.10 -0.04 -0.08 -0.03 0.06 -0.03 -0.02 0.01 4 6 0.01 0.06 0.07 0.00 -0.01 -0.02 0.01 0.02 0.01 5 1 -0.04 0.21 0.06 0.00 0.09 0.02 0.00 0.04 0.03 6 1 -0.39 -0.05 -0.28 0.08 -0.02 -0.09 -0.40 0.05 0.16 7 1 0.39 -0.05 0.28 0.37 0.05 -0.18 0.16 0.01 -0.01 8 1 0.04 0.20 -0.06 0.00 -0.02 -0.01 0.00 0.10 -0.03 9 1 -0.15 0.31 -0.10 0.44 0.11 -0.17 0.12 0.09 -0.08 10 1 0.15 0.31 0.10 0.15 0.02 -0.03 -0.44 0.15 0.18 11 6 -0.03 0.00 0.01 0.00 0.00 0.01 0.10 -0.01 -0.03 12 1 0.20 -0.04 -0.05 0.17 -0.07 -0.06 -0.48 0.05 0.11 13 1 0.13 -0.02 -0.08 0.15 -0.03 -0.08 -0.38 0.12 0.19 14 6 0.03 0.00 -0.01 -0.08 -0.01 0.03 -0.05 -0.01 0.01 15 1 -0.13 -0.01 0.08 0.39 0.10 -0.20 0.08 0.04 -0.04 16 1 -0.20 -0.04 0.06 0.48 0.08 -0.13 0.12 -0.03 -0.01 22 23 24 A A A Frequencies -- 1132.4391 1176.4100 1247.8343 Red. masses -- 1.4926 1.2991 1.1551 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3248 3.2334 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 6 -0.01 0.00 0.00 0.04 0.04 0.02 -0.05 0.00 -0.05 3 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 4 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 5 1 0.01 -0.01 -0.01 0.21 0.60 0.13 0.26 0.55 0.22 6 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 7 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 8 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 9 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 13 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 16 1 -0.04 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0712 1306.1412 1324.1748 Red. masses -- 1.1637 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1894 0.3210 23.8744 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 6 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 7 1 -0.16 0.02 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 8 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 9 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 10 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.40 -0.26 13 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.08 -0.39 -0.29 16 1 0.02 -0.01 0.00 0.10 -0.44 0.22 0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2394 1388.6778 1443.9204 Red. masses -- 1.1035 2.1695 3.9006 Frc consts -- 1.1470 2.4650 4.7915 IR Inten -- 9.6746 15.5489 1.3723 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 2 6 0.03 0.02 0.03 0.10 0.07 0.12 -0.03 0.08 0.06 3 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 4 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 5 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 6 1 -0.26 0.01 -0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 7 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 8 1 0.05 -0.17 0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.02 9 1 0.14 -0.44 0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 10 1 -0.15 -0.43 -0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.25 -0.03 12 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 13 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 0.00 0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 16 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.8029 1609.7635 2704.6696 Red. masses -- 8.9465 7.0506 1.0872 Frc consts -- 13.5921 10.7646 4.6858 IR Inten -- 1.5995 0.1683 0.7465 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.35 0.13 0.24 0.20 0.23 0.00 0.00 0.00 2 6 -0.13 -0.15 -0.14 -0.20 -0.18 -0.20 0.00 -0.01 0.01 3 6 -0.11 0.14 -0.12 0.20 -0.19 0.21 0.00 -0.01 -0.01 4 6 0.13 -0.34 0.11 -0.25 0.22 -0.24 0.00 0.00 0.00 5 1 -0.01 0.01 0.07 -0.08 -0.37 -0.01 0.02 -0.02 0.03 6 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 7 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 8 1 -0.01 -0.04 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 9 1 -0.11 -0.13 -0.01 0.10 0.17 0.09 0.05 0.04 0.13 10 1 -0.12 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 11 6 -0.01 0.39 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 -0.08 0.00 -0.19 0.01 -0.02 -0.01 0.06 -0.26 0.39 13 1 0.11 -0.01 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 14 6 -0.01 -0.39 0.00 0.01 0.02 -0.01 0.02 0.00 0.05 15 1 0.11 0.00 0.18 -0.06 -0.03 0.01 -0.23 0.27 -0.33 16 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.6728 2711.7298 2735.7967 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7168 4.8808 IR Inten -- 26.4720 9.9994 86.9806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 3 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 0.11 0.11 -0.10 0.13 0.02 -0.02 0.02 6 1 0.06 0.36 -0.01 0.05 0.36 -0.01 0.01 0.06 0.00 7 1 0.05 -0.35 -0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 8 1 0.09 0.08 0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 9 1 -0.18 -0.16 -0.52 0.17 0.16 0.50 -0.01 -0.01 -0.03 10 1 -0.18 0.17 -0.53 -0.16 0.15 -0.48 -0.01 0.01 -0.03 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 1 0.00 -0.01 0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 13 1 0.03 0.03 0.04 -0.06 -0.07 -0.09 -0.24 -0.28 -0.34 14 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.03 -0.04 0.05 0.06 -0.07 0.08 -0.24 0.29 -0.35 16 1 0.00 0.02 0.02 0.02 0.07 0.10 -0.07 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0891 2758.4192 2762.5829 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7882 4.7200 4.7289 IR Inten -- 65.8168 90.5421 28.2462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 3 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 4 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.03 -0.02 0.03 6 1 -0.02 -0.16 0.01 -0.04 -0.29 0.03 0.06 0.50 -0.05 7 1 0.02 -0.16 -0.01 -0.03 0.28 0.03 -0.05 0.50 0.05 8 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 0.00 0.00 -0.01 9 1 -0.04 -0.03 -0.11 -0.02 -0.03 -0.07 -0.10 -0.12 -0.31 10 1 0.04 -0.03 0.11 -0.02 0.04 -0.07 0.11 -0.13 0.32 11 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 12 1 0.01 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 13 1 -0.01 -0.01 -0.02 0.19 0.20 0.28 -0.11 -0.11 -0.16 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 0.02 0.18 -0.19 0.28 0.11 -0.12 0.16 16 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.35 -0.04 -0.13 -0.22 40 41 42 A A A Frequencies -- 2763.7504 2771.6616 2774.1194 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8182 4.7523 4.7721 IR Inten -- 118.2216 24.7349 141.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 3 6 0.01 0.00 0.02 -0.01 0.03 -0.02 -0.01 0.02 -0.01 4 6 0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.33 0.29 -0.42 -0.03 0.03 -0.04 -0.04 0.03 -0.05 6 1 -0.01 -0.08 0.01 0.06 0.52 -0.05 -0.03 -0.25 0.03 7 1 -0.01 0.11 0.02 0.06 -0.51 -0.05 0.03 -0.27 -0.03 8 1 -0.34 -0.29 -0.42 -0.04 -0.03 -0.05 0.04 0.03 0.05 9 1 -0.07 -0.07 -0.21 0.09 0.11 0.29 0.06 0.08 0.19 10 1 -0.06 0.07 -0.19 0.09 -0.12 0.30 -0.06 0.07 -0.18 11 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 -0.03 0.10 -0.16 -0.04 0.12 -0.21 0.07 -0.22 0.36 13 1 0.07 0.07 0.10 0.13 0.13 0.19 -0.21 -0.22 -0.30 14 6 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 0.07 -0.08 0.11 0.12 -0.12 0.17 0.21 -0.23 0.31 16 1 -0.03 -0.10 -0.17 -0.03 -0.11 -0.19 -0.07 -0.23 -0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23448 466.80469 734.91134 X 0.99964 0.00221 0.02686 Y -0.00220 1.00000 -0.00016 Z -0.02686 0.00010 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39929 3.86616 2.45573 1 imaginary frequencies ignored. Zero-point vibrational energy 339298.4 (Joules/Mol) 81.09427 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.83 288.75 391.83 510.91 585.42 (Kelvin) 672.68 852.38 952.52 1025.79 1146.46 1241.92 1292.08 1329.75 1333.92 1373.62 1400.70 1490.05 1507.62 1571.40 1572.35 1629.33 1692.59 1795.35 1867.63 1879.24 1905.19 1911.04 1998.00 2077.48 2310.39 2316.09 3891.41 3897.17 3901.57 3936.20 3959.64 3968.75 3974.74 3976.42 3987.80 3991.33 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099768 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.775 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.931 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128767D-45 -45.890194 -105.666078 Total V=0 0.356651D+14 13.552244 31.205195 Vib (Bot) 0.328066D-58 -58.484039 -134.664477 Vib (Bot) 1 0.139891D+01 0.145790 0.335693 Vib (Bot) 2 0.993276D+00 -0.002930 -0.006747 Vib (Bot) 3 0.708802D+00 -0.149475 -0.344179 Vib (Bot) 4 0.517842D+00 -0.285803 -0.658086 Vib (Bot) 5 0.435825D+00 -0.360688 -0.830516 Vib (Bot) 6 0.361517D+00 -0.441872 -1.017447 Vib (Bot) 7 0.254002D+00 -0.595162 -1.370412 Vib (V=0) 0.908655D+01 0.958399 2.206795 Vib (V=0) 1 0.198558D+01 0.297888 0.685911 Vib (V=0) 2 0.161202D+01 0.207371 0.477490 Vib (V=0) 3 0.136741D+01 0.135899 0.312919 Vib (V=0) 4 0.121983D+01 0.086301 0.198714 Vib (V=0) 5 0.116328D+01 0.065685 0.151245 Vib (V=0) 6 0.111700D+01 0.048055 0.110650 Vib (V=0) 7 0.106082D+01 0.025641 0.059041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134291D+06 5.128048 11.807766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027544 0.000021242 0.000027322 2 6 0.000069565 -0.000000948 -0.000011132 3 6 -0.000012048 0.000007481 0.000002130 4 6 -0.000005843 -0.000050707 -0.000009527 5 1 0.000003331 -0.000001859 0.000004431 6 1 0.000013118 -0.000000036 0.000000836 7 1 0.000018044 0.000008809 0.000002902 8 1 -0.000000296 0.000001005 0.000001750 9 1 0.000005843 0.000003254 0.000001626 10 1 0.000008967 -0.000007314 -0.000001251 11 6 -0.000044301 0.000053795 -0.000007803 12 1 -0.000000779 0.000003266 0.000008024 13 1 -0.000019656 0.000005784 -0.000017470 14 6 0.000022533 -0.000040224 0.000006808 15 1 -0.000017537 -0.000002640 -0.000005425 16 1 -0.000013396 -0.000000908 -0.000003222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069565 RMS 0.000019923 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043088 RMS 0.000009718 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 --- -0.09121 0.00164 0.00617 0.00754 0.01017 Eigenvalues --- 0.01230 0.01521 0.01630 0.01865 0.02015 Eigenvalues --- 0.02121 0.02503 0.02570 0.02872 0.03190 Eigenvalues --- 0.03910 0.04280 0.04495 0.04597 0.05588 Eigenvalues --- 0.06030 0.06099 0.06876 0.08285 0.09889 Eigenvalues --- 0.10820 0.10936 0.12412 0.21574 0.22378 Eigenvalues --- 0.24864 0.26006 0.26487 0.26986 0.27081 Eigenvalues --- 0.27195 0.27698 0.27825 0.39926 0.54361 Eigenvalues --- 0.55807 0.63926 Eigenvectors required to have negative eigenvalues: R10 R6 D21 D22 D2 1 -0.56879 -0.51773 0.21219 0.19258 -0.17158 A17 R2 D5 R17 R7 1 -0.16759 -0.15591 -0.15371 0.15361 0.13769 Angle between quadratic step and forces= 64.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038369 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60750 -0.00004 0.00000 -0.00012 -0.00012 2.60738 R2 2.66676 -0.00004 0.00000 -0.00015 -0.00015 2.66661 R3 2.05913 0.00000 0.00000 0.00004 0.00004 2.05918 R4 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04454 R5 2.05149 0.00000 0.00000 -0.00008 -0.00008 2.05141 R6 3.99432 0.00004 0.00000 0.00194 0.00194 3.99626 R7 2.60721 0.00001 0.00000 0.00017 0.00017 2.60738 R8 2.04446 0.00001 0.00000 0.00007 0.00007 2.04454 R9 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R10 3.99819 0.00001 0.00000 -0.00193 -0.00193 3.99626 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 4.40888 0.00001 0.00000 -0.00049 -0.00049 4.40839 R13 4.40753 0.00001 0.00000 0.00086 0.00086 4.40838 R14 4.29888 0.00001 0.00000 0.00099 0.00099 4.29987 R15 2.04727 -0.00001 0.00000 -0.00007 -0.00007 2.04720 R16 2.04628 -0.00001 0.00000 -0.00009 -0.00009 2.04619 R17 2.61115 -0.00004 0.00000 -0.00001 -0.00001 2.61114 R18 2.04611 0.00000 0.00000 0.00008 0.00008 2.04619 R19 2.04713 0.00000 0.00000 0.00006 0.00006 2.04720 A1 2.10672 0.00001 0.00000 0.00012 0.00012 2.10684 A2 2.09693 0.00000 0.00000 -0.00007 -0.00007 2.09686 A3 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A4 2.11112 -0.00001 0.00000 0.00001 0.00001 2.11113 A5 2.12503 0.00001 0.00000 0.00017 0.00017 2.12521 A6 1.74442 0.00000 0.00000 -0.00041 -0.00041 1.74401 A7 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A8 1.78098 0.00001 0.00000 0.00037 0.00037 1.78134 A9 2.11137 0.00000 0.00000 -0.00025 -0.00025 2.11113 A10 2.12534 0.00000 0.00000 -0.00013 -0.00013 2.12521 A11 1.74371 0.00000 0.00000 0.00030 0.00030 1.74401 A12 1.97867 0.00000 0.00000 -0.00005 -0.00005 1.97862 A13 1.78118 0.00001 0.00000 0.00016 0.00016 1.78134 A14 2.10678 0.00001 0.00000 0.00006 0.00006 2.10684 A15 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A16 2.09695 0.00000 0.00000 -0.00010 -0.00010 2.09686 A17 1.41939 0.00002 0.00000 0.00055 0.00055 1.41994 A18 1.57265 0.00000 0.00000 -0.00056 -0.00056 1.57209 A19 1.56387 0.00000 0.00000 0.00014 0.00014 1.56401 A20 1.91799 0.00000 0.00000 -0.00010 -0.00010 1.91790 A21 2.04368 0.00000 0.00000 -0.00071 -0.00071 2.04297 A22 1.72100 0.00000 0.00000 0.00013 0.00013 1.72113 A23 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A24 2.10563 0.00000 0.00000 0.00011 0.00011 2.10574 A25 2.11001 0.00000 0.00000 0.00012 0.00012 2.11013 A26 1.91773 0.00000 0.00000 0.00017 0.00017 1.91790 A27 1.56335 0.00000 0.00000 0.00066 0.00066 1.56401 A28 1.57160 0.00001 0.00000 0.00048 0.00048 1.57208 A29 1.72106 0.00000 0.00000 0.00007 0.00007 1.72113 A30 1.28172 0.00000 0.00000 0.00063 0.00063 1.28235 A31 2.04240 0.00000 0.00000 0.00056 0.00056 2.04296 A32 2.11034 0.00000 0.00000 -0.00021 -0.00021 2.11013 A33 2.10589 -0.00001 0.00000 -0.00015 -0.00015 2.10574 A34 1.99342 0.00000 0.00000 -0.00017 -0.00017 1.99325 D1 2.97192 0.00000 0.00000 -0.00032 -0.00032 2.97159 D2 -0.58451 0.00001 0.00000 0.00026 0.00026 -0.58425 D3 1.04118 -0.00001 0.00000 -0.00049 -0.00049 1.04069 D4 0.01272 0.00000 0.00000 -0.00053 -0.00053 0.01219 D5 2.73947 0.00000 0.00000 0.00006 0.00006 2.73953 D6 -1.91802 -0.00001 0.00000 -0.00069 -0.00069 -1.91871 D7 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D8 -2.96247 0.00000 0.00000 -0.00014 -0.00014 -2.96261 D9 2.96255 0.00001 0.00000 0.00007 0.00007 2.96261 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 2.14310 -0.00001 0.00000 -0.00096 -0.00096 2.14214 D12 -1.38451 -0.00001 0.00000 -0.00042 -0.00042 -1.38493 D13 1.23535 0.00000 0.00000 0.00014 0.00014 1.23549 D14 -3.05457 0.00000 0.00000 0.00013 0.00013 -3.05445 D15 -0.90911 0.00000 0.00000 0.00029 0.00029 -0.90882 D16 -0.94370 0.00000 0.00000 0.00016 0.00016 -0.94354 D17 1.04956 0.00000 0.00000 0.00014 0.00014 1.04971 D18 -3.08816 0.00001 0.00000 0.00031 0.00031 -3.08785 D19 -2.97090 -0.00002 0.00000 -0.00069 -0.00069 -2.97159 D20 -0.01153 -0.00001 0.00000 -0.00066 -0.00066 -0.01219 D21 0.58369 0.00000 0.00000 0.00056 0.00056 0.58425 D22 -2.74012 0.00000 0.00000 0.00059 0.00059 -2.73953 D23 -1.04031 0.00000 0.00000 -0.00038 -0.00038 -1.04069 D24 1.91906 0.00000 0.00000 -0.00035 -0.00035 1.91872 D25 0.90872 -0.00001 0.00000 0.00010 0.00010 0.90882 D26 3.05425 -0.00001 0.00000 0.00019 0.00019 3.05444 D27 -1.23551 -0.00001 0.00000 0.00002 0.00002 -1.23549 D28 3.08784 -0.00001 0.00000 0.00001 0.00001 3.08785 D29 -1.04981 0.00000 0.00000 0.00010 0.00010 -1.04971 D30 0.94362 0.00000 0.00000 -0.00008 -0.00008 0.94354 D31 2.15276 0.00000 0.00000 0.00028 0.00028 2.15304 D32 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D33 -0.45654 0.00000 0.00000 -0.00024 -0.00024 -0.45678 D34 -1.77941 -0.00001 0.00000 -0.00102 -0.00102 -1.78043 D35 1.78799 0.00000 0.00000 0.00048 0.00048 1.78847 D36 0.45701 0.00000 0.00000 -0.00023 -0.00023 0.45678 D37 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D38 -1.32258 -0.00001 0.00000 -0.00107 -0.00107 -1.32365 D39 2.24482 0.00000 0.00000 0.00043 0.00043 2.24525 D40 -1.78902 0.00000 0.00000 0.00055 0.00055 -1.78847 D41 -2.24573 0.00000 0.00000 0.00049 0.00049 -2.24525 D42 2.71458 -0.00001 0.00000 -0.00029 -0.00029 2.71429 D43 -0.00121 0.00000 0.00000 0.00121 0.00120 0.00000 D44 1.78044 0.00000 0.00000 -0.00001 -0.00001 1.78043 D45 1.32373 0.00000 0.00000 -0.00008 -0.00008 1.32365 D46 0.00086 0.00000 0.00000 -0.00086 -0.00086 0.00000 D47 -2.71493 0.00001 0.00000 0.00064 0.00064 -2.71429 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-9.977325D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4112 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,11) 2.1137 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0819 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0855 -DE/DX = 0.0 ! ! R10 R(3,14) 2.1158 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,14) 2.3331 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3324 -DE/DX = 0.0 ! ! R14 R(10,13) 2.2749 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0834 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.706 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1451 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3429 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.9583 -DE/DX = 0.0 ! ! A5 A(1,2,10) 121.7553 -DE/DX = 0.0 ! ! A6 A(1,2,11) 99.9478 -DE/DX = 0.0 ! ! A7 A(6,2,10) 113.3652 -DE/DX = 0.0 ! ! A8 A(6,2,11) 102.0424 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.9728 -DE/DX = 0.0 ! ! A10 A(4,3,9) 121.7727 -DE/DX = 0.0 ! ! A11 A(4,3,14) 99.9071 -DE/DX = 0.0 ! ! A12 A(7,3,9) 113.3693 -DE/DX = 0.0 ! ! A13 A(7,3,14) 102.0542 -DE/DX = 0.0 ! ! A14 A(1,4,3) 120.7098 -DE/DX = 0.0 ! ! A15 A(1,4,8) 118.3392 -DE/DX = 0.0 ! ! A16 A(3,4,8) 120.1466 -DE/DX = 0.0 ! ! A17 A(2,10,13) 81.325 -DE/DX = 0.0 ! ! A18 A(2,11,12) 90.1063 -DE/DX = 0.0 ! ! A19 A(2,11,13) 89.6032 -DE/DX = 0.0 ! ! A20 A(2,11,14) 109.8929 -DE/DX = 0.0 ! ! A21 A(10,11,12) 117.0943 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6062 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2057 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6439 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.8947 -DE/DX = 0.0 ! ! A26 A(3,14,11) 109.8777 -DE/DX = 0.0 ! ! A27 A(3,14,15) 89.5734 -DE/DX = 0.0 ! ! A28 A(3,14,16) 90.046 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6093 -DE/DX = 0.0 ! ! A30 A(9,14,15) 73.4371 -DE/DX = 0.0 ! ! A31 A(9,14,16) 117.021 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9137 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6585 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2143 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 170.2784 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -33.4902 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) 59.6552 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.7287 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 156.9601 -DE/DX = 0.0 ! ! D6 D(5,1,2,11) -109.8944 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0073 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -169.7371 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.7415 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.003 -DE/DX = 0.0 ! ! D11 D(1,2,10,13) 122.7905 -DE/DX = 0.0 ! ! D12 D(6,2,10,13) -79.3266 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 70.7803 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -175.0142 -DE/DX = 0.0 ! ! D15 D(1,2,11,14) -52.0885 -DE/DX = 0.0 ! ! D16 D(6,2,11,12) -54.0699 -DE/DX = 0.0 ! ! D17 D(6,2,11,13) 60.1356 -DE/DX = 0.0 ! ! D18 D(6,2,11,14) -176.9387 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) -170.2203 -DE/DX = 0.0 ! ! D20 D(7,3,4,8) -0.6606 -DE/DX = 0.0 ! ! D21 D(9,3,4,1) 33.4431 -DE/DX = 0.0 ! ! D22 D(9,3,4,8) -156.9973 -DE/DX = 0.0 ! ! D23 D(14,3,4,1) -59.6054 -DE/DX = 0.0 ! ! D24 D(14,3,4,8) 109.9543 -DE/DX = 0.0 ! ! D25 D(4,3,14,11) 52.0656 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 174.9959 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -70.7895 -DE/DX = 0.0 ! ! D28 D(7,3,14,11) 176.9203 -DE/DX = 0.0 ! ! D29 D(7,3,14,15) -60.1495 -DE/DX = 0.0 ! ! D30 D(7,3,14,16) 54.0652 -DE/DX = 0.0 ! ! D31 D(2,10,11,13) 123.3438 -DE/DX = 0.0 ! ! D32 D(2,11,14,3) 0.0103 -DE/DX = 0.0 ! ! D33 D(2,11,14,9) -26.1576 -DE/DX = 0.0 ! ! D34 D(2,11,14,15) -101.9524 -DE/DX = 0.0 ! ! D35 D(2,11,14,16) 102.4443 -DE/DX = 0.0 ! ! D36 D(10,11,14,3) 26.1845 -DE/DX = 0.0 ! ! D37 D(10,11,14,9) 0.0167 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) -75.7782 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) 128.6185 -DE/DX = 0.0 ! ! D40 D(12,11,14,3) -102.5031 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) -128.671 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5342 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0691 -DE/DX = 0.0 ! ! D44 D(13,11,14,3) 102.0118 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) 75.844 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0491 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C6H10|SJP115|13-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.2364345564,-0.746364965,-0.2981834695|C,0.341 7985305,-1.4211309314,0.5069572421|C,0.4343088508,1.3977120973,0.50375 0199|C,1.2826056358,0.6640647263,-0.299783477|H,1.7969670974,-1.283166 2926,-1.0630225791|H,0.1921097097,-2.4874001133,0.4008472348|H,0.35383 32412,2.4710796175,0.3947611718|H,1.8770591394,1.1612700033,-1.0658086 483|H,0.1170159961,1.0388325587,1.4778832157|H,0.0493790059,-1.0400967 513,1.4805239753|C,-1.4774616036,-0.6441628299,-0.2375891433|H,-1.3421 3151,-1.2021760962,-1.1562798677|H,-2.0142130322,-1.1822278379,0.53372 85998|C,-1.4331663342,0.7368867659,-0.2393861699|H,-1.9334562309,1.310 4834259,0.5307145936|H,-1.2613510521,1.2828586227,-1.1591288773||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD=3.159e-010|RMSF=1.992e -005|ZeroPoint=0.1292319|Thermal=0.1356495|Dipole=-0.2084177,0.0062824 ,0.0604663|DipoleDeriv=-0.288011,0.1458633,-0.059418,-0.0773306,-0.119 0049,-0.0709845,0.078896,0.0355962,-0.1778304,-0.0155408,0.0179431,0.0 330098,-0.0271343,-0.3491632,-0.0172076,0.020777,0.0216106,-0.2933557, -0.017636,-0.0395718,0.0340081,0.0043461,-0.3490135,0.0147883,0.019046 ,-0.0231111,-0.2939128,-0.2891922,-0.1345673,-0.0537896,0.0891707,-0.1 145984,0.0746353,0.0755428,-0.0405961,-0.1775716,0.17909,-0.0609461,-0 .0152994,-0.0753693,0.1166032,0.0419994,-0.0579125,0.049576,0.1673505, 0.1022859,0.0320823,0.0077304,-0.0060422,0.2524119,-0.0265783,0.008386 8,0.0245627,0.110206,0.1009302,-0.0221965,0.0094573,0.0162689,0.253624 5,0.0258012,0.0063429,-0.0253831,0.110196,0.1874109,0.0561727,-0.01823 03,0.0704024,0.1077038,-0.0408013,-0.0609809,-0.045574,0.1675268,0.104 3573,-0.0225924,-0.0129185,-0.0023382,0.0634701,-0.0293611,0.0108952,0 .0755659,0.1990014,0.1057646,0.019807,-0.0109983,-0.000595,0.0618712,0 .0304259,0.0055324,-0.0756445,0.1989276,-0.3887222,-0.1784013,0.049504 5,-0.0067413,-0.2187258,-0.0155026,-0.0693251,-0.0000914,-0.3038244,0. 1091258,-0.0051389,-0.0074112,0.0313347,0.1310403,0.0396695,0.0945405, 0.0722546,0.1670212,0.1921508,0.0200519,0.0015682,0.0532584,0.1285099, -0.0217767,-0.078225,-0.0609796,0.131474,-0.3767644,0.1888853,0.049737 7,0.0182361,-0.2307542,0.0124058,-0.0689888,0.0045372,-0.3039121,0.187 2049,-0.023954,0.0030514,-0.0575623,0.1337028,0.0215823,-0.0745027,0.0 65828,0.1311783,0.1074449,0.0065579,-0.0100275,-0.029868,0.1323449,-0. 0391054,0.0902211,-0.0781595,0.167376|Polar=62.6097557,0.1418335,67.14 6188,-7.03082,0.2003965,33.7104649|HyperPolar=62.0720755,-1.4196304,7. 6789584,-0.6291337,20.0479575,-0.1447338,11.9346747,5.8200121,-0.20418 05,-1.8883112|PG=C01 [X(C6H10)]|NImag=1||0.39104187,0.05765812,0.62057 217,-0.24488673,-0.01881965,0.40480234,-0.17233464,-0.01119827,0.11267 459,0.19715803,-0.13864400,-0.16064275,0.11865331,0.16984308,0.5006283 3,0.16118792,0.10024574,-0.20558305,-0.22448437,-0.05622381,0.46131255 ,0.04126927,0.12544331,-0.03397155,-0.10992311,0.00155491,0.00720163,0 .17687862,0.01710271,-0.05265288,-0.01961414,0.00506089,-0.00874244,-0 .00331834,-0.14937246,0.52187549,0.00005736,-0.03080141,0.00756848,0.0 0746634,0.00285177,-0.00306445,-0.22011753,0.07072743,0.46108764,-0.07 185821,-0.05299382,0.01218646,0.03160200,-0.02260589,0.00213416,-0.162 70039,0.13924917,0.15406725,0.38452973,0.03895181,-0.28627268,-0.04769 544,-0.13112867,-0.04283286,0.03078384,0.01182967,-0.17115400,-0.11072 194,-0.04286466,0.62736004,0.01518571,0.04727110,-0.08052052,-0.032358 06,0.02189734,0.00742271,0.10489538,-0.12601202,-0.20518882,-0.2431853 6,0.03445678,0.40484528,-0.08929727,0.04210836,0.06460735,-0.01080910, 0.00401111,0.02505963,0.00552612,-0.00069664,0.00151723,0.00194201,0.0 0991517,0.00385239,0.09620812,0.04624350,-0.07782378,-0.06452607,-0.00 614910,0.00656262,0.00806139,-0.00080676,-0.00299989,0.00033347,0.0150 2540,-0.03220925,-0.02203685,-0.05333967,0.10732395,0.06087486,-0.0681 2616,-0.12562752,0.02715399,-0.00251363,-0.02129907,0.00441049,-0.0002 5795,0.00148094,0.00415581,-0.00737452,0.00024471,-0.09475153,0.076945 00,0.14693059,-0.00436883,-0.02575970,0.00375963,-0.03759205,-0.023629 40,-0.00320716,0.00117587,0.00082296,-0.00024384,0.00128421,-0.0002610 5,0.00553816,-0.00160861,-0.00020257,-0.00112403,0.04150318,-0.0131924 1,-0.02562429,0.00674223,-0.02659971,-0.21904468,-0.01921766,-0.000350 60,0.00027375,0.00019697,-0.00226022,-0.00080288,-0.00025410,0.0001157 0,0.00046602,0.00076606,0.03749852,0.26321494,0.00722711,0.01790983,0. 00106900,-0.00249068,-0.02123107,-0.03778081,0.00075472,0.00025981,0.0 0000645,0.00264480,0.00111013,0.00158162,-0.00066608,0.00085441,-0.000 67873,-0.00541207,0.01830659,0.04044378,0.00145118,0.00014498,0.005538 41,0.00112247,-0.00088000,-0.00025235,-0.03516148,0.01171684,-0.001994 22,-0.00191206,0.02419828,0.00324103,0.00000370,0.00053918,-0.00014545 ,-0.00007898,0.00018123,-0.00002705,0.03754726,0.00212551,-0.00095402, -0.00010344,0.00028867,0.00030774,-0.00018037,0.01466614,-0.22144327,0 .01987898,0.01167127,-0.02814132,-0.00690504,-0.00004938,-0.00020583,- 0.00010278,-0.00018873,-0.00018895,-0.00019471,-0.02291585,0.26705253, 0.00256760,-0.00126308,0.00158167,0.00072450,-0.00030953,0.00000930,-0 .00118062,0.02184698,-0.03788183,0.00603199,-0.01829029,0.00112512,-0. 00006057,-0.00016857,-0.00013019,-0.00001376,0.00019634,0.00005183,-0. 00654200,-0.01852890,0.04053180,0.00016840,-0.01202651,0.00531215,0.00 559266,0.00013654,0.00149457,-0.01059879,-0.00283090,0.02448224,-0.095 02025,-0.04081430,0.06877699,-0.00020597,0.00010395,-0.00094677,-0.000 03009,0.00003744,-0.00004965,-0.00159513,0.00001686,-0.00072128,0.1032 1600,-0.01713654,-0.03036895,0.02180737,0.00025440,-0.00306217,-0.0004 2015,0.00733634,0.00633010,-0.00974904,-0.04495965,-0.07181536,0.06003 202,-0.00014050,-0.00072804,0.00025894,-0.00055134,-0.00017249,0.00017 213,0.00033496,0.00044815,-0.00081114,0.05337299,0.09998131,0.00466780 ,0.00715838,0.00017705,0.00441967,-0.00002144,0.00148321,0.02723846,0. 00066638,-0.02129626,0.06529384,0.06386671,-0.12591572,-0.00096120,-0. 00019478,0.00001847,-0.00013730,0.00011237,-0.00013033,-0.00117327,-0. 00069422,-0.00067602,-0.09970046,-0.07046682,0.14727006,-0.00601702,-0 .01010088,0.00282120,0.01054723,0.00013372,-0.00060001,-0.02925758,-0. 01859158,0.04427008,-0.01472505,0.01308846,0.02957506,-0.00041323,-0.0 0010135,-0.00036935,0.00004179,0.00007155,0.00006047,0.00526207,-0.000 58171,0.00212697,0.00206941,0.00122794,0.00402471,0.05537542,-0.001408 39,-0.00349982,0.00013605,0.00325688,-0.00261105,-0.00200382,-0.013615 93,-0.05619638,0.05462856,0.00452977,0.01107901,-0.01095114,0.00011387 ,0.00003979,0.00006714,0.00008755,0.00012077,0.00020151,-0.00589615,-0 .01289202,0.02073779,0.00201205,-0.00080211,0.00018059,0.01667420,0.06 299175,-0.00262290,-0.00662002,0.00081901,0.00621583,-0.00072884,-0.00 050866,0.06186612,0.05673013,-0.18671564,0.01426163,0.00712492,-0.0221 4989,-0.00001115,0.00006781,-0.00011354,-0.00016686,-0.00022953,-0.000 15210,0.00354066,0.00803747,-0.00399203,0.00268006,-0.00066139,0.00053 456,-0.06646257,-0.06041209,0.22436090,-0.01575977,-0.01126413,0.03025 450,-0.02715378,0.01674158,0.04046538,0.01026222,-0.00097683,-0.000471 87,-0.00525319,0.01022428,0.00278451,0.00184231,-0.00139236,0.00400358 ,0.00559922,-0.00062043,0.00077027,0.00003321,-0.00006474,0.00004805,- 0.00041240,0.00012996,-0.00037293,-0.00073812,-0.00044986,-0.00066714, 0.05317600,-0.00273143,0.01211390,0.00891522,0.01179850,-0.05844846,-0 .05769465,-0.00408027,-0.00232692,0.00204300,0.00151553,-0.00424323,-0 .00030693,-0.00217768,-0.00057815,-0.00043953,0.00468594,-0.01330414,- 0.02081117,-0.00008191,0.00013092,-0.00020583,-0.00008425,0.00003846,- 0.00004365,0.00056338,0.00102581,-0.00060962,-0.01612854,0.06541750,0. 01376045,-0.00811421,-0.02216136,0.05791117,-0.06093909,-0.18648710,0. 00624954,0.00032680,-0.00051901,-0.00218515,0.00678595,0.00080595,0.00 271834,0.00048738,0.00052994,0.00298754,-0.00822223,-0.00392348,-0.000 14985,0.00023987,-0.00015134,-0.00001519,-0.00006734,-0.00011352,-0.00 062717,0.00064943,-0.00002815,-0.06217811,0.06498289,0.22415619,-0.051 96835,-0.06899457,0.03059026,0.10099163,-0.01493306,0.00210851,0.06746 306,-0.00852956,-0.00407454,-0.02783438,0.06099538,0.02305661,-0.00226 223,0.00008421,-0.00215743,-0.00363130,0.00381154,-0.00164008,-0.00166 392,-0.00024081,-0.00084462,-0.00157573,0.00007964,-0.00194654,-0.0071 8055,-0.00241046,-0.00433977,-0.01554358,0.00450755,-0.01470330,0.1314 8003,0.04361333,0.08486298,-0.03715128,-0.12556734,-0.00002022,-0.0013 4250,-0.11238743,-0.00470499,-0.00066443,0.02731243,-0.08503614,-0.032 14092,0.00290545,-0.00043755,0.00298409,0.00735060,-0.00518552,0.00359 392,0.00157338,0.00024489,0.00109780,0.00306065,0.00044007,0.00222247, 0.00921874,0.00215306,0.00565622,0.01230163,-0.00262631,0.00959265,0.1 4493945,0.61191036,-0.01414850,-0.02655397,0.01362702,0.04068059,-0.00 546988,-0.00946163,0.02719995,-0.00378947,-0.00105774,-0.00708290,0.02 587644,0.01003157,-0.00091020,0.00000745,-0.00124340,-0.00093528,0.001 10971,-0.00004153,-0.00075545,-0.00007535,-0.00050124,-0.00090594,-0.0 0009491,-0.00076971,-0.00337424,-0.00122392,-0.00222103,-0.01157684,0. 00299192,-0.01077206,-0.11951657,0.05041281,0.38206622,0.00155369,0.00 731330,-0.00453654,-0.01861333,0.00187869,-0.00844551,-0.00943064,0.00 007701,0.00012446,0.00256528,-0.00751790,-0.00270846,0.00009178,-0.000 01414,0.00014715,-0.00022036,0.00027526,-0.00052243,0.00017965,-0.0000 1619,0.00011687,0.00020382,0.00002447,0.00013127,0.00086163,0.00015286 ,0.00046113,0.00052583,-0.00012478,0.00034940,-0.02764696,-0.00333343, 0.02473284,0.03499069,-0.00082573,-0.00093548,0.00056468,0.00210740,0. 00050441,0.00016168,0.00147066,-0.00044469,0.00002433,0.00003210,0.001 15935,0.00037123,-0.00001806,0.00007327,0.00002279,0.00060285,0.000004 97,0.00059484,-0.00012785,-0.00003461,-0.00011651,-0.00013506,-0.00005 545,0.00002676,-0.00010384,-0.00004918,-0.00009090,-0.00005678,-0.0000 0670,-0.00020730,0.00888064,-0.08027801,-0.08081536,-0.01330188,0.1109 9378,0.00079367,0.00379537,-0.00178697,-0.01304921,0.00119411,-0.00619 320,-0.00381350,0.00006053,0.00027386,0.00189261,-0.00348991,-0.001636 73,0.00011370,0.00006645,0.00026342,-0.00028550,0.00055860,-0.00010912 ,-0.00003203,-0.00003541,-0.00004486,-0.00001625,-0.00007555,0.0002905 1,0.00039444,0.00006780,0.00018134,0.00033636,-0.00019389,-0.00012228, 0.02717719,-0.08900109,-0.17175251,-0.02485268,0.10094632,0.20050077,0 .00369118,0.00820281,-0.00374359,-0.02632553,0.00219084,0.00094689,-0. 00956188,0.00027020,0.00027838,0.00263510,-0.00831889,-0.00302400,0.00 028504,0.00001974,0.00042087,-0.00067257,0.00062566,0.00005232,0.00015 297,-0.00004388,0.00008847,0.00024838,0.00000756,0.00028817,0.00081005 ,0.00012353,0.00047064,-0.00067188,-0.00030189,-0.00036350,-0.07030413 ,-0.06197922,0.07306079,0.00148994,-0.00171789,0.00775737,0.08835761,- 0.00070465,-0.00114530,0.00058511,0.00229020,0.00046566,0.00019095,0.0 0148032,-0.00047286,0.00001752,0.00005543,0.00128495,0.00029703,-0.000 05477,0.00001723,-0.00004441,0.00076715,-0.00001426,0.00006965,-0.0001 4151,-0.00001870,-0.00011498,-0.00013052,-0.00006453,0.00003560,-0.000 17214,-0.00009368,-0.00006681,0.00000015,0.00039166,-0.00023804,-0.047 48063,-0.07684383,0.06326470,0.00318857,0.00598238,-0.00622994,0.05790 966,0.10629278,0.00153072,0.00257247,-0.00144011,-0.00420127,0.0004761 8,0.00115909,-0.00392636,0.00013489,-0.00022467,0.00014017,-0.00309321 ,-0.00086991,0.00014826,-0.00001094,0.00014108,-0.00014989,-0.00020239 ,0.00004007,0.00017153,0.00001423,0.00016960,0.00024988,0.00009724,-0. 00004609,0.00021914,-0.00001393,0.00030094,-0.00074035,0.00003443,0.00 051273,0.07039361,0.06071085,-0.13173924,0.01246508,0.00622357,-0.0198 1952,-0.08329193,-0.08121918,0.15007418,-0.03378625,-0.06410992,0.0251 9316,0.07489575,0.00336239,-0.00399654,0.10919944,0.00779171,0.0020905 6,-0.04954893,0.07764879,0.03265802,-0.00176765,0.00005943,-0.00208590 ,-0.00175732,0.00037303,-0.00092372,-0.00430286,-0.00383270,-0.0018287 8,-0.00243892,0.00004353,-0.00233876,-0.01652481,-0.00362556,-0.015239 89,-0.00757262,0.00303247,-0.00469442,-0.11051252,0.07103139,-0.015986 92,0.01215004,0.00337821,0.00365447,0.00843510,-0.01669455,0.00652258, 0.11506120,-0.03071971,-0.07908156,0.03080889,0.10752819,-0.01228047,0 .00102505,0.11827303,-0.00864796,0.00111507,-0.03482859,0.08278290,0.0 3489915,-0.00292144,0.00063341,-0.00209479,-0.00146722,0.00032855,-0.0 0105583,-0.00734321,-0.00443833,-0.00343633,-0.00277329,-0.00025595,-0 .00283447,-0.01141225,-0.00161777,-0.00864241,-0.00860352,0.00255130,- 0.00537527,-0.08846908,-0.37902075,-0.02930818,0.01158276,-0.03350553, -0.00782141,0.00294156,-0.03239759,0.01430107,-0.11294688,0.62851675,- 0.00865612,-0.02508500,0.00999675,0.02708289,0.00205343,-0.00105231,0. 04046357,0.00280666,-0.00946224,-0.01225278,0.02717230,0.01343188,-0.0 0088790,0.00015030,-0.00076261,-0.00075020,0.00012447,-0.00050116,-0.0 0096389,-0.00102233,-0.00002379,-0.00089796,0.00005011,-0.00123127,-0. 01166967,-0.00224912,-0.01070486,-0.00326537,0.00143119,-0.00220882,-0 .01383828,0.03098262,-0.07585048,0.00189294,-0.02733818,-0.00111291,0. 00731347,0.02322105,0.00077786,-0.12218053,-0.04310903,0.38233442,0.00 316578,0.00818300,-0.00305487,-0.00964572,0.00032835,0.00026906,-0.026 39280,-0.00044183,0.00094183,0.00317444,-0.00848252,-0.00374584,0.0002 5449,-0.00002763,0.00028516,0.00016632,0.00003139,0.00009687,-0.000758 50,-0.00057609,0.00004755,0.00028512,-0.00003659,0.00042179,-0.0006490 0,0.00036544,-0.00034930,0.00080897,-0.00018130,0.00047368,0.00916568, -0.00560290,0.00582825,0.00395542,-0.00074454,0.00122435,-0.00252824,0 .00036455,-0.00149380,-0.06323949,0.06121361,0.06861234,0.08081542,-0. 00017938,0.00076349,-0.00010347,-0.00089482,-0.00039947,-0.00003531,-0 .00055381,0.00063312,-0.00024872,0.00042809,-0.00064576,-0.00034357,0. 00011063,-0.00007195,-0.00005473,0.00013064,-0.00002973,0.00011002,-0. 00071747,0.00007397,-0.00007357,0.00003750,0.00001603,0.00001730,0.000 06357,0.00036786,0.00026127,0.00011389,-0.00009307,0.00003690,0.014012 45,-0.03319875,-0.02356198,0.00023424,-0.00298802,0.00007717,-0.000229 22,-0.00039164,-0.00028050,0.04673438,-0.08423704,-0.06803201,-0.05642 903,0.11414450,0.00033554,0.00306951,-0.00087359,-0.00392371,0.0001184 7,-0.00022719,-0.00420655,-0.00020293,0.00115688,0.00135818,-0.0026612 5,-0.00143089,0.00024310,-0.00011382,-0.00004690,0.00017117,-0.0000249 2,0.00017042,-0.00013632,0.00021224,0.00003771,0.00014768,0.00000142,0 .00014024,-0.00073990,0.00001204,0.00051278,0.00021832,0.00000069,0.00 029989,0.00555561,-0.01459051,0.00087850,0.00194019,-0.00037241,0.0004 6375,-0.00147076,0.00037851,0.00049940,0.06617168,-0.06532155,-0.13150 370,-0.07770731,0.08657518,0.14974020,0.00304314,0.00738049,-0.0027404 2,-0.00949867,0.00051161,0.00011728,-0.01873411,-0.00065306,-0.0083947 2,0.00111460,-0.00745004,-0.00453811,0.00020995,-0.00004167,0.00012878 ,0.00019059,0.00000170,0.00012579,-0.00027850,-0.00025815,-0.00055971, 0.00009293,0.00001270,0.00014491,0.00053458,0.00008955,0.00036238,0.00 085443,-0.00021048,0.00046539,0.01101600,-0.01442824,0.00368651,-0.002 65479,0.00055984,-0.00129377,0.00395897,-0.00067703,0.00196262,-0.0282 9798,-0.00006193,0.02999355,0.00142217,-0.00286187,0.01204302,0.037028 34,-0.00015147,0.00068786,-0.00019941,-0.00089213,-0.00038322,-0.00003 104,-0.00088500,0.00067473,0.00036676,0.00069237,-0.00051292,-0.000273 02,0.00011806,-0.00006172,-0.00003487,0.00011381,-0.00004263,0.0001090 5,-0.00058509,0.00005835,-0.00055951,0.00001675,0.00007087,-0.00003195 ,0.00002196,-0.00001564,0.00018440,0.00004583,-0.00004230,0.00006103,- 0.00625247,-0.03225958,0.02723014,-0.00041851,-0.00042030,0.00008058,0 .00029948,-0.00299197,0.00025555,-0.01224615,-0.07933084,0.07884325,0. 00203607,0.00605661,-0.00708095,0.01808630,0.10851289,0.00212243,0.003 35449,-0.00164703,-0.00381713,0.00019211,0.00027123,-0.01305861,-0.000 36453,-0.00616296,0.00053667,-0.00384370,-0.00177523,-0.00001196,0.000 07779,0.00029157,-0.00002946,0.00003687,-0.00004522,-0.00031856,-0.000 53966,-0.00010503,0.00010932,-0.00007328,0.00026358,0.00034905,0.00017 189,-0.00012410,0.00038996,-0.00009274,0.00018194,0.00417799,0.0076391 6,-0.00119302,-0.00129676,0.00000615,0.00060412,0.00121782,-0.00014717 ,0.00046444,0.03298352,0.08684829,-0.17212703,0.00815166,0.00565631,-0 .01981766,-0.03150467,-0.09892165,0.20092007||0.00002754,-0.00002124,- 0.00002732,-0.00006956,0.00000095,0.00001113,0.00001205,-0.00000748,-0 .00000213,0.00000584,0.00005071,0.00000953,-0.00000333,0.00000186,-0.0 0000443,-0.00001312,0.00000004,-0.00000084,-0.00001804,-0.00000881,-0. 00000290,0.00000030,-0.00000101,-0.00000175,-0.00000584,-0.00000325,-0 .00000163,-0.00000897,0.00000731,0.00000125,0.00004430,-0.00005379,0.0 0000780,0.00000078,-0.00000327,-0.00000802,0.00001966,-0.00000578,0.00 001747,-0.00002253,0.00004022,-0.00000681,0.00001754,0.00000264,0.0000 0542,0.00001340,0.00000091,0.00000322|||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 10:19:45 2018.