Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1368. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\TST_PM6_OPT_Jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.37781 -0.45923 -0.29257 C -0.6957 -1.32689 0.50704 C 1.33007 -0.93854 -0.2581 C 1.57752 0.40386 -0.25125 C -0.10375 1.4488 0.51881 C -1.08489 0.94047 -0.2841 H -2.04348 -0.82769 -1.07333 H -0.79342 -2.39835 0.39806 H 1.68798 -1.59007 0.52793 H 2.17276 0.86564 0.52783 H 0.21854 2.47895 0.43198 H -1.54507 1.5552 -1.05726 H -0.24963 -1.02996 1.44997 H 0.16273 0.99517 1.46926 H 1.49747 0.99515 -1.15636 H 1.01945 -1.45486 -1.1571 Add virtual bond connecting atoms C2 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C5 and C4 Dist= 4.01D+00. Add virtual bond connecting atoms H13 and H9 Dist= 4.19D+00. Add virtual bond connecting atoms H14 and H10 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3629 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.43 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0814 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0846 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.365 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0823 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.124 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0837 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0841 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3659 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0829 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(9,13) 2.2177 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.2233 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.14 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7052 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.395 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 98.3036 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.7636 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 122.7949 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.8888 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 82.838 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 113.3314 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.8021 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 86.8832 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 86.583 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 121.9124 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 121.6937 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 114.2776 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.0069 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 121.4803 calculate D2E/DX2 analytically ! ! A18 A(3,4,15) 121.2516 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 87.9659 calculate D2E/DX2 analytically ! ! A20 A(5,4,15) 88.6196 calculate D2E/DX2 analytically ! ! A21 A(10,4,15) 114.1011 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 99.9259 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 101.7331 calculate D2E/DX2 analytically ! ! A24 A(4,5,14) 85.2732 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 121.3787 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 122.3498 calculate D2E/DX2 analytically ! ! A27 A(11,5,14) 113.2275 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.989 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 117.4815 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.6946 calculate D2E/DX2 analytically ! ! A31 A(3,9,13) 82.0059 calculate D2E/DX2 analytically ! ! A32 A(4,10,14) 80.3676 calculate D2E/DX2 analytically ! ! A33 A(2,13,9) 85.913 calculate D2E/DX2 analytically ! ! A34 A(5,14,10) 82.856 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.1729 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.9967 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 27.6258 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 110.5817 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.2421 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -162.6196 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.5441 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 170.1519 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -169.5375 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0703 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 51.3616 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 174.2545 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -71.1787 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 176.7516 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -60.3554 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 54.2113 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) -70.8696 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) 52.0234 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,16) 166.5901 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,9) -117.9301 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,9) -22.6406 calculate D2E/DX2 analytically ! ! D22 D(8,2,13,9) 78.3494 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.7757 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 101.0674 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,15) -100.2337 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,5) -98.2078 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,10) 2.0839 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,15) 160.7829 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,5) 99.2794 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,10) -160.429 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,15) -1.73 calculate D2E/DX2 analytically ! ! D32 D(2,3,9,13) -22.7207 calculate D2E/DX2 analytically ! ! D33 D(4,3,9,13) 88.7345 calculate D2E/DX2 analytically ! ! D34 D(16,3,9,13) -107.5546 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -52.9149 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -178.1007 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) 69.1313 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -175.814 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 59.0002 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) -53.7678 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,6) 70.0075 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,11) -55.1783 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,14) -167.9463 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,14) -88.8358 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,14) 23.4783 calculate D2E/DX2 analytically ! ! D46 D(15,4,10,14) 111.0542 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 60.9306 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -108.3439 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 171.3283 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 2.0538 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,1) -29.7462 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,12) 160.9792 calculate D2E/DX2 analytically ! ! D53 D(4,5,14,10) 23.3289 calculate D2E/DX2 analytically ! ! D54 D(6,5,14,10) 122.093 calculate D2E/DX2 analytically ! ! D55 D(11,5,14,10) -77.423 calculate D2E/DX2 analytically ! ! D56 D(3,9,13,2) 51.6576 calculate D2E/DX2 analytically ! ! D57 D(4,10,14,5) -51.6803 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 -1.377808 -0.459230 -0.292568 2 6 0 -0.695696 -1.326889 0.507044 3 6 0 1.330072 -0.938536 -0.258102 4 6 0 1.577522 0.403858 -0.251245 5 6 0 -0.103753 1.448801 0.518808 6 6 0 -1.084892 0.940466 -0.284101 7 1 0 -2.043482 -0.827687 -1.073330 8 1 0 -0.793420 -2.398353 0.398061 9 1 0 1.687981 -1.590067 0.527926 10 1 0 2.172759 0.865636 0.527833 11 1 0 0.218537 2.478947 0.431981 12 1 0 -1.545066 1.555196 -1.057257 13 1 0 -0.249626 -1.029956 1.449967 14 1 0 0.162729 0.995174 1.469259 15 1 0 1.497466 0.995148 -1.156361 16 1 0 1.019446 -1.454864 -1.157095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362897 0.000000 3 C 2.750188 2.200001 0.000000 4 C 3.079059 2.956012 1.365028 0.000000 5 C 2.433543 2.838131 2.891163 2.124046 0.000000 6 C 1.430042 2.432752 3.059963 2.716151 1.365907 7 H 1.090171 2.136191 3.472427 3.912058 3.388193 8 H 2.139784 1.081417 2.659104 3.727647 3.910347 9 H 3.369134 2.398252 1.081865 2.143606 3.527763 10 H 3.877480 3.610489 2.140760 1.083747 2.350036 11 H 3.421428 3.914824 3.659360 2.572865 1.082871 12 H 2.161166 3.387459 3.888929 3.424294 2.138383 13 H 2.152894 1.084551 2.328369 2.878961 2.651900 14 H 2.755464 2.656074 2.843537 2.304654 1.086346 15 H 3.335949 3.601213 2.138697 1.084098 2.361333 16 H 2.735968 2.393209 1.082253 2.141696 3.535746 6 7 8 9 10 6 C 0.000000 7 H 2.160588 0.000000 8 H 3.420236 2.488903 0.000000 9 H 3.840808 4.131472 2.612957 0.000000 10 H 3.358143 4.817443 4.412333 2.503095 0.000000 11 H 2.139772 4.279780 4.981291 4.327279 2.535931 12 H 1.089690 2.434504 4.279424 4.781012 4.100028 13 H 2.754492 3.102557 1.809621 2.217703 3.211160 14 H 2.152632 3.828178 3.684795 3.145786 2.223350 15 H 2.726243 3.983458 4.379525 3.091352 1.819149 16 H 3.305747 3.127602 2.568105 1.817832 3.090928 11 12 13 14 15 11 H 0.000000 12 H 2.486250 0.000000 13 H 3.683459 3.827185 0.000000 14 H 1.811254 3.100560 2.066775 0.000000 15 H 2.521934 3.095234 3.734478 2.945404 0.000000 16 H 4.317579 3.955648 2.930506 3.692477 2.496210 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 -1.377808 -0.459229 -0.292568 2 6 0 -0.695697 -1.326888 0.507044 3 6 0 1.330071 -0.938537 -0.258102 4 6 0 1.577522 0.403857 -0.251245 5 6 0 -0.103752 1.448801 0.518808 6 6 0 -1.084891 0.940467 -0.284101 7 1 0 -2.043482 -0.827685 -1.073330 8 1 0 -0.793422 -2.398352 0.398061 9 1 0 1.687980 -1.590068 0.527926 10 1 0 2.172760 0.865634 0.527833 11 1 0 0.218539 2.478947 0.431981 12 1 0 -1.545065 1.555197 -1.057257 13 1 0 -0.249627 -1.029956 1.449967 14 1 0 0.162730 0.995174 1.469259 15 1 0 1.497467 0.995147 -1.156361 16 1 0 1.019445 -1.454865 -1.157095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763809 3.8181524 2.4310591 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.603680196039 -0.867816708868 -0.552873395246 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 -1.314676568858 -2.507455574183 0.958174297323 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.513470717049 -1.773577667535 -0.487742094350 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 2.981085374476 0.763178999893 -0.474784242257 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 C5 Shell 5 SP 6 bf 17 - 20 -0.196062430479 2.737837506384 0.980405035550 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 C6 Shell 6 SP 6 bf 21 - 24 -2.050147168047 1.777224980199 -0.536873084079 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 H7 Shell 7 S 6 bf 25 - 25 -3.861622278422 -1.564098575614 -2.028299750210 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 26 - 26 -1.499349702627 -4.532228955230 0.752226274183 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 27 - 27 3.189819772835 -3.004793338088 0.997635558430 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 28 - 28 4.105920951119 1.635812100137 0.997459813899 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 H11 Shell 11 S 6 bf 29 - 29 0.412978882771 4.684530860902 0.816325784610 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 H12 Shell 12 S 6 bf 30 - 30 -2.919749119608 2.938896986049 -1.997926182076 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 31 - 31 -0.471726006772 -1.946334164314 2.740040531722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.307514918075 1.880606327597 2.776497128277 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.829802307467 1.880555279858 -2.185205600750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.926471906553 -2.749295736640 -2.186592659731 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 143.9026529591 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) = 0.111392977798 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.65D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.12D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.21D-04 Max=5.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.03D-04 Max=9.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.63D-05 Max=1.19D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=2.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.07D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=1.13D-07 Max=1.12D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 13 RMS=2.05D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05935 -0.95589 -0.93086 -0.80537 -0.75235 Alpha occ. eigenvalues -- -0.65863 -0.62034 -0.58884 -0.53423 -0.51437 Alpha occ. eigenvalues -- -0.50494 -0.46114 -0.45820 -0.43966 -0.42885 Alpha occ. eigenvalues -- -0.33476 -0.32650 Alpha virt. eigenvalues -- 0.01606 0.03536 0.09529 0.17997 0.19490 Alpha virt. eigenvalues -- 0.20992 0.21354 0.21660 0.21943 0.22301 Alpha virt. eigenvalues -- 0.22867 0.23617 0.23684 0.23926 0.24558 Alpha virt. eigenvalues -- 0.24585 0.24919 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05935 -0.95589 -0.93086 -0.80537 -0.75235 1 1 C 1S 0.41475 -0.32546 -0.27382 -0.27048 0.18570 2 1PX 0.09891 -0.00537 -0.04028 0.10310 -0.04633 3 1PY 0.04338 -0.04384 0.22290 -0.23458 -0.10517 4 1PZ 0.06174 -0.02151 -0.06633 0.18049 -0.00183 5 2 C 1S 0.34485 -0.14596 -0.46201 0.36737 0.02513 6 1PX -0.01972 0.10304 0.04848 0.04555 -0.15041 7 1PY 0.10631 -0.06468 -0.00326 -0.09743 0.05460 8 1PZ -0.05884 0.04603 0.06048 0.11961 -0.06458 9 3 C 1S 0.27507 0.49626 -0.15964 -0.13433 -0.40721 10 1PX -0.03107 0.06804 0.03534 -0.06205 0.02854 11 1PY 0.07423 0.14546 0.05837 -0.06271 0.28485 12 1PZ 0.01261 -0.00303 -0.00790 0.05816 -0.00110 13 4 C 1S 0.28253 0.51645 0.06031 -0.11046 0.40827 14 1PX -0.05708 0.01157 -0.01890 -0.03401 0.08516 15 1PY -0.05296 -0.14577 0.10154 0.09723 0.27188 16 1PZ 0.01300 -0.00334 0.01216 0.06187 -0.00138 17 5 C 1S 0.35772 -0.05770 0.47480 0.35917 -0.04410 18 1PX -0.05853 0.11831 -0.06517 0.08460 0.16432 19 1PY -0.08840 0.01788 0.01920 0.07010 -0.00584 20 1PZ -0.06077 0.03278 -0.06435 0.12513 0.05047 21 6 C 1S 0.41895 -0.27431 0.31506 -0.28138 -0.17339 22 1PX 0.07688 0.03602 0.12129 0.18588 -0.01254 23 1PY -0.07766 0.07413 0.17965 0.16430 -0.11904 24 1PZ 0.06181 -0.00876 0.06914 0.18100 -0.01697 25 7 H 1S 0.13685 -0.13293 -0.12632 -0.18711 0.12301 26 8 H 1S 0.11826 -0.04215 -0.22041 0.21683 -0.01413 27 9 H 1S 0.11281 0.19944 -0.09567 -0.02055 -0.29182 28 10 H 1S 0.11657 0.21403 0.05516 -0.00476 0.29051 29 11 H 1S 0.12465 -0.00063 0.22426 0.21383 0.00902 30 12 H 1S 0.13858 -0.11005 0.14430 -0.19291 -0.10850 31 13 H 1S 0.16078 -0.02571 -0.17255 0.23527 -0.05400 32 14 H 1S 0.16575 0.00646 0.17125 0.23423 0.03340 33 15 H 1S 0.12183 0.20025 0.05907 -0.04810 0.27319 34 16 H 1S 0.11814 0.18566 -0.09770 -0.06149 -0.27325 6 7 8 9 10 O O O O O Eigenvalues -- -0.65863 -0.62034 -0.58884 -0.53423 -0.51437 1 1 C 1S -0.27783 0.00185 0.02010 -0.01472 -0.02692 2 1PX 0.10041 -0.18504 -0.18509 -0.10589 -0.16810 3 1PY 0.13770 -0.27024 0.08140 0.31298 0.00804 4 1PZ 0.11677 -0.23366 -0.13788 -0.17427 -0.10331 5 2 C 1S 0.24312 0.05727 -0.00440 -0.00461 0.02234 6 1PX 0.12751 -0.09260 0.06262 0.23867 -0.00101 7 1PY -0.15613 -0.33285 -0.12017 -0.09147 -0.14919 8 1PZ 0.24655 -0.16127 0.15276 0.29526 0.13478 9 3 C 1S -0.14420 0.02202 -0.00430 -0.02325 0.01202 10 1PX -0.00639 -0.01134 0.18075 -0.15773 0.00521 11 1PY 0.10339 -0.08809 -0.08091 -0.18053 0.55902 12 1PZ 0.03391 -0.13791 0.42935 -0.21857 -0.04824 13 4 C 1S 0.14775 0.00513 -0.00316 -0.02322 0.01787 14 1PX 0.04533 0.01641 0.20038 -0.07903 -0.20035 15 1PY 0.08877 0.07801 0.00719 0.22643 -0.52144 16 1PZ -0.05740 -0.13631 0.43065 -0.21101 -0.03395 17 5 C 1S -0.24089 0.06535 -0.01295 -0.00435 0.04185 18 1PX -0.17210 0.05072 0.10115 0.25741 -0.00688 19 1PY -0.07949 0.35070 0.08029 -0.00047 -0.03069 20 1PZ -0.25810 -0.14930 0.15179 0.29061 0.17837 21 6 C 1S 0.27883 -0.00610 0.03046 -0.02057 -0.00652 22 1PX -0.03494 -0.05987 -0.20756 -0.22423 -0.10679 23 1PY 0.17536 0.32028 0.00847 -0.24372 0.04633 24 1PZ -0.12290 -0.22510 -0.14370 -0.17799 -0.02656 25 7 H 1S -0.25304 0.24363 0.13540 0.05648 0.11507 26 8 H 1S 0.19542 0.25895 0.06512 0.03322 0.10485 27 9 H 1S -0.08350 -0.02039 0.28000 -0.06621 -0.26183 28 10 H 1S 0.07342 -0.03086 0.28250 -0.06374 -0.24997 29 11 H 1S -0.18620 0.26765 0.05855 0.04344 -0.01825 30 12 H 1S 0.25956 0.23554 0.14719 0.05300 0.06512 31 13 H 1S 0.23991 -0.15424 0.10446 0.23602 0.07279 32 14 H 1S -0.24696 -0.14837 0.09948 0.22853 0.14223 33 15 H 1S 0.13136 0.11161 -0.24241 0.19943 -0.17315 34 16 H 1S -0.11849 0.12234 -0.24221 0.20419 -0.16319 11 12 13 14 15 O O O O O Eigenvalues -- -0.50494 -0.46114 -0.45820 -0.43966 -0.42885 1 1 C 1S 0.05499 -0.06603 -0.03461 0.04993 0.02037 2 1PX 0.11950 0.18246 0.37233 0.06459 -0.12246 3 1PY -0.02766 -0.04007 0.06966 0.40420 0.02289 4 1PZ 0.20992 0.25872 -0.22935 0.17017 -0.13224 5 2 C 1S 0.05620 0.04489 0.01033 0.00650 -0.00423 6 1PX 0.00850 -0.17829 0.25994 -0.10686 0.12044 7 1PY 0.47602 -0.00476 -0.08027 -0.30731 0.05089 8 1PZ 0.12480 -0.26003 -0.28217 -0.05140 0.21564 9 3 C 1S 0.02110 0.00593 -0.01590 0.00764 -0.00266 10 1PX 0.00245 -0.04605 -0.30132 0.15899 -0.16097 11 1PY 0.10194 -0.00635 0.10095 0.05305 0.03560 12 1PZ 0.02952 -0.28837 0.13473 -0.04018 -0.38619 13 4 C 1S -0.01472 0.00021 -0.01671 0.00240 0.00256 14 1PX -0.02956 0.16169 -0.29268 0.13602 0.16562 15 1PY -0.10182 -0.02210 0.00543 -0.10896 -0.03134 16 1PZ -0.04455 0.20920 0.23760 -0.03239 0.38812 17 5 C 1S -0.04489 -0.04658 -0.00524 0.00737 0.00412 18 1PX 0.17472 0.04866 0.33054 0.00843 -0.09542 19 1PY 0.46027 -0.05990 -0.04594 0.33642 0.08298 20 1PZ -0.05928 0.34236 -0.18330 -0.05464 -0.21516 21 6 C 1S -0.06033 0.07682 -0.01195 0.04812 -0.02074 22 1PX -0.17378 -0.28155 0.22355 -0.09692 0.12816 23 1PY 0.05683 0.10496 -0.18473 -0.39934 -0.00797 24 1PZ -0.21703 -0.15009 -0.32313 0.18103 0.12896 25 7 H 1S -0.12675 -0.26705 -0.09266 -0.22109 0.15374 26 8 H 1S -0.33159 0.06353 0.07323 0.26887 -0.07040 27 9 H 1S -0.01937 -0.18315 -0.05641 -0.00691 -0.29364 28 10 H 1S -0.07254 0.19197 0.00773 0.00178 0.29506 29 11 H 1S 0.34337 -0.08250 0.05250 0.27602 0.05777 30 12 H 1S 0.15821 0.27485 0.01555 -0.23415 -0.14380 31 13 H 1S 0.18712 -0.20578 -0.11266 -0.16403 0.17659 32 14 H 1S -0.15058 0.22883 -0.04364 -0.17346 -0.17367 33 15 H 1S -0.01157 -0.16518 -0.12855 -0.03327 -0.28853 34 16 H 1S -0.05314 0.20609 -0.04694 -0.02603 0.28504 16 17 18 19 20 O O V V V Eigenvalues -- -0.33476 -0.32650 0.01606 0.03536 0.09529 1 1 C 1S -0.00421 -0.00342 0.00376 0.01713 0.05181 2 1PX 0.39672 0.04617 -0.22102 -0.35894 -0.30939 3 1PY -0.04761 -0.02310 -0.00250 0.06012 0.06341 4 1PZ -0.37789 -0.00195 0.18956 0.29817 0.29054 5 2 C 1S 0.06525 0.00213 0.06293 -0.00398 0.03542 6 1PX 0.41910 -0.27656 0.47976 0.15378 0.34010 7 1PY 0.06547 -0.00874 0.03470 -0.00320 0.01784 8 1PZ -0.19468 0.20629 -0.28735 -0.10261 -0.18157 9 3 C 1S -0.06927 -0.02187 -0.04111 0.04422 -0.04319 10 1PX 0.23872 0.49194 0.26906 -0.47995 0.33751 11 1PY 0.04114 -0.04848 -0.00919 0.04064 -0.02118 12 1PZ -0.06462 -0.20844 -0.11006 0.19070 -0.13904 13 4 C 1S -0.02441 -0.07748 -0.02310 -0.06650 0.05394 14 1PX 0.44880 0.22672 0.05758 0.50902 -0.33986 15 1PY -0.12806 -0.12908 -0.03251 -0.16156 0.11147 16 1PZ -0.20155 -0.07915 -0.02970 -0.21440 0.14893 17 5 C 1S -0.00203 0.07478 0.06605 0.02588 -0.04560 18 1PX -0.25834 0.33395 0.43595 0.01661 -0.33389 19 1PY 0.12099 -0.20692 -0.21671 -0.02276 0.16120 20 1PZ 0.20975 -0.17508 -0.29350 -0.00793 0.19600 21 6 C 1S -0.00497 -0.00535 0.00723 -0.01628 -0.05390 22 1PX 0.05176 0.38123 -0.29303 0.26888 0.31263 23 1PY 0.00762 -0.11485 0.10986 -0.05178 -0.06642 24 1PZ 0.00196 -0.37617 0.26597 -0.22071 -0.30024 25 7 H 1S 0.04319 -0.02449 0.02906 -0.00364 -0.00525 26 8 H 1S -0.03821 0.01242 -0.00548 0.00133 0.01916 27 9 H 1S -0.03690 0.01526 -0.03340 -0.04221 -0.00064 28 10 H 1S 0.01944 -0.04043 -0.05255 0.03338 0.00456 29 11 H 1S 0.01763 -0.03210 -0.00902 0.00314 -0.01980 30 12 H 1S -0.02470 0.03926 0.02620 0.01412 0.00186 31 13 H 1S 0.07228 0.05401 -0.00158 -0.06269 -0.01412 32 14 H 1S 0.05836 0.07518 -0.02591 0.06377 0.01402 33 15 H 1S 0.03379 -0.06726 -0.04353 0.02363 0.00219 34 16 H 1S -0.06959 0.02560 -0.02977 -0.03261 0.00104 21 22 23 24 25 V V V V V Eigenvalues -- 0.17997 0.19490 0.20992 0.21354 0.21660 1 1 C 1S 0.19083 0.03048 0.03008 0.01626 -0.22102 2 1PX 0.09070 0.25922 0.00144 -0.01773 -0.05576 3 1PY 0.57034 -0.10304 -0.02201 -0.02477 0.17165 4 1PZ -0.02581 0.29386 0.00732 0.00016 -0.09165 5 2 C 1S 0.02039 -0.11166 -0.02438 -0.04052 0.13372 6 1PX -0.05734 0.19045 0.00026 -0.00452 -0.02401 7 1PY 0.21394 -0.09459 -0.04798 -0.01303 0.42188 8 1PZ 0.00010 0.30283 -0.01667 -0.02295 0.04519 9 3 C 1S 0.00731 0.00666 -0.02463 0.15599 0.02322 10 1PX 0.00246 -0.00733 -0.15597 0.04934 -0.00765 11 1PY 0.01073 -0.00423 0.04962 0.61314 0.00582 12 1PZ 0.00148 -0.00566 -0.38881 0.01833 -0.04987 13 4 C 1S -0.00570 0.00607 -0.02622 -0.14112 0.01368 14 1PX 0.00256 -0.00789 -0.17683 0.18124 0.00509 15 1PY 0.01151 0.00509 0.00902 0.59895 0.03889 16 1PZ 0.00011 -0.00603 -0.40740 -0.01869 -0.05601 17 5 C 1S -0.02228 -0.11755 -0.02583 0.04007 0.15413 18 1PX 0.14631 0.21599 0.02299 0.01372 -0.21241 19 1PY 0.18159 0.00240 0.04592 0.01843 -0.39686 20 1PZ 0.01106 0.31885 -0.01390 0.02501 0.02682 21 6 C 1S -0.18562 0.04686 0.03313 0.00077 -0.26641 22 1PX 0.15527 0.28689 0.01133 0.01539 -0.13551 23 1PY 0.55941 -0.02509 0.02043 -0.02224 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0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11589 17 5 C 1S 0.00000 1.12358 18 1PX 0.00000 0.00000 0.98829 19 1PY 0.00000 0.00000 0.00000 1.09044 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06715 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10184 22 1PX 0.00000 0.99895 23 1PY 0.00000 0.00000 1.00214 24 1PZ 0.00000 0.00000 0.00000 1.05098 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86320 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86270 27 9 H 1S 0.00000 0.86186 28 10 H 1S 0.00000 0.00000 0.86160 29 11 H 1S 0.00000 0.00000 0.00000 0.86385 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.84819 32 14 H 1S 0.00000 0.84884 33 15 H 1S 0.00000 0.00000 0.85514 34 16 H 1S 0.00000 0.00000 0.00000 0.85468 Gross orbital populations: 1 1 1 C 1S 1.10124 2 1PX 1.01431 3 1PY 0.98028 4 1PZ 1.04479 5 2 C 1S 1.12360 6 1PX 1.00251 7 1PY 1.08531 8 1PZ 1.07119 9 3 C 1S 1.11869 10 1PX 1.02472 11 1PY 1.02796 12 1PZ 1.11758 13 4 C 1S 1.11778 14 1PX 1.02491 15 1PY 1.02346 16 1PZ 1.11589 17 5 C 1S 1.12358 18 1PX 0.98829 19 1PY 1.09044 20 1PZ 1.06715 21 6 C 1S 1.10184 22 1PX 0.99895 23 1PY 1.00214 24 1PZ 1.05098 25 7 H 1S 0.86320 26 8 H 1S 0.86270 27 9 H 1S 0.86186 28 10 H 1S 0.86160 29 11 H 1S 0.86385 30 12 H 1S 0.86232 31 13 H 1S 0.84819 32 14 H 1S 0.84884 33 15 H 1S 0.85514 34 16 H 1S 0.85468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140624 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.282604 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288962 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.282042 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269471 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153917 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863199 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862701 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861858 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861602 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863845 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862318 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.848194 0.000000 0.000000 0.000000 14 H 0.000000 0.848839 0.000000 0.000000 15 H 0.000000 0.000000 0.855143 0.000000 16 H 0.000000 0.000000 0.000000 0.854681 Mulliken charges: 1 1 C -0.140624 2 C -0.282604 3 C -0.288962 4 C -0.282042 5 C -0.269471 6 C -0.153917 7 H 0.136801 8 H 0.137299 9 H 0.138142 10 H 0.138398 11 H 0.136155 12 H 0.137682 13 H 0.151806 14 H 0.151161 15 H 0.144857 16 H 0.145319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003822 2 C 0.006501 3 C -0.005501 4 C 0.001213 5 C 0.017845 6 C -0.016235 APT charges: 1 1 C -0.140624 2 C -0.282604 3 C -0.288962 4 C -0.282042 5 C -0.269471 6 C -0.153917 7 H 0.136801 8 H 0.137299 9 H 0.138142 10 H 0.138398 11 H 0.136155 12 H 0.137682 13 H 0.151806 14 H 0.151161 15 H 0.144857 16 H 0.145319 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003822 2 C 0.006501 3 C -0.005501 4 C 0.001213 5 C 0.017845 6 C -0.016235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4127 Y= -0.0285 Z= 0.1451 Tot= 0.4384 N-N= 1.439026529591D+02 E-N=-2.458048927574D+02 KE=-2.102910576716D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059355 -1.075541 2 O -0.955895 -0.973381 3 O -0.930858 -0.943069 4 O -0.805367 -0.817191 5 O -0.752347 -0.778146 6 O -0.658626 -0.680948 7 O -0.620344 -0.612946 8 O -0.588836 -0.586493 9 O -0.534229 -0.501065 10 O -0.514365 -0.491615 11 O -0.504938 -0.503793 12 O -0.461140 -0.479684 13 O -0.458198 -0.451034 14 O -0.439660 -0.447449 15 O -0.428846 -0.458730 16 O -0.334760 -0.359513 17 O -0.326497 -0.353955 18 V 0.016063 -0.261995 19 V 0.035358 -0.252839 20 V 0.095292 -0.218889 21 V 0.179968 -0.173210 22 V 0.194905 -0.196614 23 V 0.209925 -0.237548 24 V 0.213540 -0.156011 25 V 0.216602 -0.202048 26 V 0.219430 -0.169601 27 V 0.223005 -0.244121 28 V 0.228671 -0.244654 29 V 0.236169 -0.240282 30 V 0.236839 -0.193892 31 V 0.239255 -0.204787 32 V 0.245576 -0.210092 33 V 0.245847 -0.218549 34 V 0.249188 -0.209168 Total kinetic energy from orbitals=-2.102910576716D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.352 2.057 57.996 10.728 -2.316 25.512 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 0.000031252 -0.000036292 0.000026315 2 6 -0.012268180 -0.002380467 0.004589367 3 6 0.012316291 0.002292809 -0.004550899 4 6 0.013282330 -0.008261265 -0.006063777 5 6 -0.013275386 0.008327519 0.006147012 6 6 -0.000023561 0.000049062 -0.000014298 7 1 -0.000002493 -0.000004003 0.000000768 8 1 -0.000009577 0.000010273 -0.000006302 9 1 -0.000048742 0.000047143 -0.000018188 10 1 0.000002237 -0.000007716 0.000001668 11 1 -0.000001512 -0.000024701 -0.000021248 12 1 0.000014636 -0.000015536 0.000014061 13 1 0.000024517 0.000003516 0.000026432 14 1 -0.000018051 -0.000016487 -0.000050506 15 1 -0.000009953 0.000007307 -0.000030798 16 1 -0.000013809 0.000008839 -0.000049608 ------------------------------------------------------------------- Cartesian Forces: Max 0.013282330 RMS 0.004377320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012274671 RMS 0.001772310 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 --- -0.03904 0.00168 0.00633 0.00724 0.00959 Eigenvalues --- 0.01162 0.01245 0.01690 0.01795 0.02021 Eigenvalues --- 0.02043 0.02440 0.02451 0.02560 0.02863 Eigenvalues --- 0.03173 0.03779 0.03810 0.04060 0.04109 Eigenvalues --- 0.04394 0.04948 0.05574 0.05648 0.08321 Eigenvalues --- 0.10717 0.10933 0.12320 0.22338 0.22435 Eigenvalues --- 0.24378 0.24727 0.26436 0.26913 0.26960 Eigenvalues --- 0.27236 0.27391 0.27735 0.39546 0.58416 Eigenvalues --- 0.58901 0.67103 Eigenvectors required to have negative eigenvalues: R10 R4 D30 D28 D51 1 0.54024 0.51568 -0.17456 0.17407 0.17144 D3 D52 D6 D46 D34 1 -0.16286 0.14707 -0.13891 -0.13593 0.12594 RFO step: Lambda0=5.684464449D-03 Lambda=-1.89328319D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.988 Iteration 1 RMS(Cart)= 0.02236429 RMS(Int)= 0.00114787 Iteration 2 RMS(Cart)= 0.00084838 RMS(Int)= 0.00069890 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00069890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57550 0.00056 0.00000 0.02963 0.02977 2.60527 R2 2.70239 0.00102 0.00000 -0.03824 -0.03793 2.66446 R3 2.06012 0.00000 0.00000 -0.00075 -0.00075 2.05937 R4 4.15740 0.01023 0.00000 -0.16278 -0.16297 3.99443 R5 2.04358 -0.00001 0.00000 0.00060 0.00060 2.04418 R6 2.04950 0.00015 0.00000 0.00054 0.00100 2.05050 R7 2.57953 -0.00098 0.00000 0.03280 0.03249 2.61202 R8 2.04443 -0.00034 0.00000 0.00013 -0.00003 2.04440 R9 2.04516 0.00004 0.00000 0.00110 0.00110 2.04626 R10 4.01387 0.01227 0.00000 -0.09375 -0.09393 3.91993 R11 2.04799 -0.00029 0.00000 -0.00050 -0.00060 2.04738 R12 2.04865 0.00003 0.00000 0.00039 0.00039 2.04903 R13 2.58119 0.00042 0.00000 0.02893 0.02910 2.61029 R14 2.04633 -0.00002 0.00000 0.00002 0.00002 2.04635 R15 2.05290 -0.00005 0.00000 -0.00035 -0.00017 2.05273 R16 2.05921 -0.00002 0.00000 -0.00074 -0.00074 2.05847 R17 4.19085 0.00309 0.00000 0.08687 0.08686 4.27771 R18 4.20152 0.00385 0.00000 0.09416 0.09415 4.29567 A1 2.11429 0.00037 0.00000 -0.00980 -0.01019 2.10410 A2 2.10670 -0.00021 0.00000 -0.00984 -0.00970 2.09700 A3 2.04893 -0.00012 0.00000 0.01770 0.01789 2.06682 A4 1.71572 0.00140 0.00000 0.02842 0.02893 1.74466 A5 2.12518 0.00008 0.00000 -0.01308 -0.01351 2.11167 A6 2.14318 0.00013 0.00000 -0.01361 -0.01718 2.12600 A7 1.79575 -0.00026 0.00000 -0.01682 -0.01702 1.77873 A8 1.44580 -0.00179 0.00000 0.07653 0.07716 1.52296 A9 1.97801 -0.00008 0.00000 0.00148 0.00092 1.97893 A10 1.91641 -0.00043 0.00000 0.00002 -0.00023 1.91618 A11 1.51640 -0.00126 0.00000 0.04370 0.04393 1.56033 A12 1.51116 0.00086 0.00000 0.06064 0.06138 1.57253 A13 2.12777 0.00076 0.00000 -0.01506 -0.01578 2.11199 A14 2.12396 -0.00058 0.00000 -0.01698 -0.01878 2.10518 A15 1.99452 0.00007 0.00000 0.00289 -0.00054 1.99398 A16 1.91998 -0.00059 0.00000 0.00139 0.00120 1.92119 A17 2.12023 0.00086 0.00000 -0.01345 -0.01407 2.10616 A18 2.11624 -0.00053 0.00000 -0.01644 -0.01770 2.09854 A19 1.53529 -0.00140 0.00000 0.03723 0.03749 1.57279 A20 1.54670 0.00090 0.00000 0.04875 0.04922 1.59593 A21 1.99144 0.00007 0.00000 0.00015 -0.00211 1.98933 A22 1.74404 0.00110 0.00000 0.01344 0.01374 1.75777 A23 1.77558 0.00003 0.00000 0.00419 0.00413 1.77970 A24 1.48830 -0.00218 0.00000 0.05801 0.05835 1.54665 A25 2.11846 0.00005 0.00000 -0.01205 -0.01243 2.10602 A26 2.13541 0.00036 0.00000 -0.01307 -0.01485 2.12056 A27 1.97619 -0.00011 0.00000 -0.00043 -0.00152 1.97468 A28 2.11166 0.00017 0.00000 -0.00957 -0.00992 2.10174 A29 2.05044 -0.00007 0.00000 0.01770 0.01785 2.06829 A30 2.10652 -0.00007 0.00000 -0.00958 -0.00941 2.09711 A31 1.43127 0.00158 0.00000 -0.03853 -0.03875 1.39252 A32 1.40268 0.00174 0.00000 -0.02916 -0.02951 1.37317 A33 1.49947 0.00202 0.00000 -0.07469 -0.07393 1.42554 A34 1.44611 0.00247 0.00000 -0.05091 -0.05068 1.39543 D1 -1.03276 0.00023 0.00000 0.00309 0.00279 -1.02997 D2 -2.96700 -0.00048 0.00000 0.00865 0.00868 -2.95833 D3 0.48216 -0.00101 0.00000 0.11113 0.11050 0.59266 D4 1.93002 0.00052 0.00000 -0.00811 -0.00817 1.92184 D5 -0.00423 -0.00019 0.00000 -0.00254 -0.00228 -0.00651 D6 -2.83825 -0.00071 0.00000 0.09993 0.09954 -2.73871 D7 0.00950 -0.00002 0.00000 -0.00134 -0.00146 0.00803 D8 2.96971 0.00014 0.00000 -0.01125 -0.01129 2.95842 D9 -2.95899 -0.00029 0.00000 0.01212 0.01198 -2.94700 D10 0.00123 -0.00013 0.00000 0.00221 0.00215 0.00338 D11 0.89643 -0.00086 0.00000 0.00109 0.00154 0.89797 D12 3.04132 -0.00061 0.00000 0.00208 0.00236 3.04367 D13 -1.24230 -0.00050 0.00000 -0.00425 -0.00322 -1.24552 D14 3.08490 -0.00033 0.00000 -0.00787 -0.00801 3.07689 D15 -1.05340 -0.00008 0.00000 -0.00687 -0.00719 -1.06059 D16 0.94617 0.00003 0.00000 -0.01321 -0.01277 0.93339 D17 -1.23691 -0.00075 0.00000 0.00933 0.00856 -1.22835 D18 0.90798 -0.00050 0.00000 0.01032 0.00938 0.91736 D19 2.90755 -0.00039 0.00000 0.00399 0.00380 2.91134 D20 -2.05827 0.00011 0.00000 -0.08136 -0.08108 -2.13935 D21 -0.39515 0.00063 0.00000 0.00204 0.00159 -0.39357 D22 1.36745 -0.00040 0.00000 0.01540 0.01570 1.38315 D23 0.01354 -0.00001 0.00000 -0.00155 -0.00162 0.01191 D24 1.76396 -0.00179 0.00000 0.04011 0.03979 1.80375 D25 -1.74941 -0.00049 0.00000 -0.05627 -0.05596 -1.80537 D26 -1.71405 0.00152 0.00000 -0.04990 -0.04954 -1.76359 D27 0.03637 -0.00025 0.00000 -0.00824 -0.00813 0.02824 D28 2.80619 0.00105 0.00000 -0.10462 -0.10388 2.70231 D29 1.73275 0.00052 0.00000 0.06716 0.06674 1.79949 D30 -2.80001 -0.00126 0.00000 0.10882 0.10815 -2.69186 D31 -0.03019 0.00004 0.00000 0.01244 0.01240 -0.01779 D32 -0.39655 0.00063 0.00000 -0.00110 -0.00005 -0.39660 D33 1.54871 -0.00055 0.00000 0.02442 0.02474 1.57345 D34 -1.87718 0.00027 0.00000 -0.08760 -0.08741 -1.96459 D35 -0.92354 0.00075 0.00000 0.00388 0.00394 -0.91959 D36 -3.10844 0.00026 0.00000 0.01035 0.01066 -3.09778 D37 1.20657 0.00079 0.00000 -0.00025 0.00010 1.20666 D38 -3.06853 0.00050 0.00000 0.00288 0.00309 -3.06545 D39 1.02975 0.00002 0.00000 0.00935 0.00980 1.03955 D40 -0.93843 0.00055 0.00000 -0.00126 -0.00076 -0.93919 D41 1.22186 0.00042 0.00000 0.00673 0.00635 1.22821 D42 -0.96304 -0.00006 0.00000 0.01320 0.01306 -0.94998 D43 -2.93122 0.00046 0.00000 0.00260 0.00250 -2.92872 D44 -1.55048 0.00064 0.00000 -0.02806 -0.02803 -1.57850 D45 0.40977 -0.00079 0.00000 -0.00518 -0.00565 0.40412 D46 1.93826 -0.00043 0.00000 0.06501 0.06505 2.00331 D47 1.06344 -0.00072 0.00000 -0.02138 -0.02118 1.04226 D48 -1.89096 -0.00089 0.00000 -0.01397 -0.01401 -1.90496 D49 2.99024 0.00012 0.00000 -0.01154 -0.01153 2.97871 D50 0.03585 -0.00005 0.00000 -0.00413 -0.00435 0.03149 D51 -0.51917 0.00112 0.00000 -0.09701 -0.09659 -0.61576 D52 2.80962 0.00095 0.00000 -0.08960 -0.08941 2.72021 D53 0.40717 -0.00078 0.00000 -0.00605 -0.00582 0.40135 D54 2.13092 -0.00085 0.00000 0.04611 0.04592 2.17684 D55 -1.35129 0.00011 0.00000 -0.03505 -0.03514 -1.38643 D56 0.90160 0.00085 0.00000 -0.03677 -0.03757 0.86403 D57 -0.90199 -0.00115 0.00000 0.03467 0.03470 -0.86729 Item Value Threshold Converged? Maximum Force 0.012275 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.093054 0.001800 NO RMS Displacement 0.022454 0.001200 NO Predicted change in Energy= 2.183518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377264 -0.445085 -0.295371 2 6 0 -0.654772 -1.313250 0.495180 3 6 0 1.291033 -0.949708 -0.246217 4 6 0 1.547837 0.408437 -0.240444 5 6 0 -0.087036 1.439030 0.513180 6 6 0 -1.097000 0.936703 -0.284090 7 1 0 -2.046984 -0.832216 -1.062970 8 1 0 -0.744178 -2.384229 0.372061 9 1 0 1.692514 -1.596098 0.522800 10 1 0 2.179371 0.848294 0.522123 11 1 0 0.232621 2.469097 0.416143 12 1 0 -1.562120 1.567658 -1.040479 13 1 0 -0.280988 -1.021671 1.471227 14 1 0 0.129170 1.015150 1.489670 15 1 0 1.513330 0.974610 -1.164549 16 1 0 1.037236 -1.459079 -1.167443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378650 0.000000 3 C 2.716039 2.113762 0.000000 4 C 3.047578 2.890819 1.382223 0.000000 5 C 2.422464 2.810283 2.860389 2.074338 0.000000 6 C 1.409969 2.421801 3.043466 2.697431 1.381304 7 H 1.089773 2.144174 3.438495 3.890824 3.388836 8 H 2.146286 1.081734 2.565580 3.664352 3.881889 9 H 3.379019 2.364427 1.081848 2.149799 3.518365 10 H 3.871793 3.564458 2.147627 1.083429 2.342146 11 H 3.404473 3.885854 3.639669 2.531249 1.082883 12 H 2.154181 3.388386 3.886961 3.414042 2.146224 13 H 2.157577 1.085080 2.329387 2.884376 2.647739 14 H 2.754632 2.650475 2.867733 2.318191 1.086256 15 H 3.335646 3.562255 2.143769 1.084302 2.364663 16 H 2.760164 2.376651 1.082834 2.146546 3.533768 6 7 8 9 10 6 C 0.000000 7 H 2.153648 0.000000 8 H 3.403470 2.483014 0.000000 9 H 3.853251 4.133041 2.565412 0.000000 10 H 3.375264 4.816504 4.361062 2.492405 0.000000 11 H 2.146264 4.275868 4.950844 4.320704 2.535365 12 H 1.089296 2.448468 4.275712 4.800608 4.118006 13 H 2.753587 3.094639 1.810877 2.263667 3.232790 14 H 2.157747 3.829409 3.683417 3.193352 2.273173 15 H 2.755080 3.993841 4.328892 3.080226 1.817809 16 H 3.327920 3.149013 2.529705 1.817989 3.079460 11 12 13 14 15 11 H 0.000000 12 H 2.481015 0.000000 13 H 3.682724 3.828132 0.000000 14 H 1.810283 3.093118 2.077789 0.000000 15 H 2.524341 3.134564 3.761917 2.993730 0.000000 16 H 4.311116 3.991731 2.981881 3.742544 2.479822 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 -1.324293 -0.585241 -0.282955 2 6 0 -0.510459 -1.372147 0.503893 3 6 0 1.381938 -0.814122 -0.254677 4 6 0 1.498484 0.563179 -0.254720 5 6 0 -0.227155 1.423814 0.509712 6 6 0 -1.186785 0.817998 -0.277751 7 1 0 -1.957022 -1.041561 -1.043895 8 1 0 -0.490811 -2.447084 0.384422 9 1 0 1.853592 -1.413328 0.512714 10 1 0 2.087795 1.068023 0.501363 11 1 0 -0.015348 2.480824 0.407227 12 1 0 -1.720063 1.395385 -1.031942 13 1 0 -0.160658 -1.040408 1.475998 14 1 0 0.039100 1.027735 1.485509 15 1 0 1.398829 1.119573 -1.180034 16 1 0 1.174210 -1.350043 -1.172373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4229008 3.8974511 2.4722414 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 144.2611739899 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\TST_PM6_OPT_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998692 0.001522 -0.004243 -0.050923 Ang= 5.86 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) = 0.112722936865 A.U. after 15 cycles NFock= 14 Conv=0.24D-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 -0.001794426 0.006195064 -0.003269308 2 6 0.007132164 -0.002531049 0.000796057 3 6 -0.006150396 -0.006129980 0.001704140 4 6 -0.002120888 0.007542738 0.001317293 5 6 0.006278860 0.000121460 0.001060496 6 6 -0.003577031 -0.004922311 -0.003036301 7 1 -0.000408559 0.000090068 0.000296861 8 1 -0.000366974 -0.000178306 0.000227857 9 1 0.001030617 -0.000255947 -0.000023735 10 1 0.000810788 -0.000130478 -0.000017001 11 1 -0.000070615 0.000114540 0.000044838 12 1 -0.000384497 0.000081050 0.000278283 13 1 -0.000680514 -0.000052384 0.000728252 14 1 -0.000512394 0.000177100 0.000559268 15 1 0.000326547 0.000078911 -0.000241123 16 1 0.000487318 -0.000200476 -0.000425878 ------------------------------------------------------------------- Cartesian Forces: Max 0.007542738 RMS 0.002673970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006021370 RMS 0.001049999 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 --- -0.06269 0.00169 0.00681 0.00729 0.00958 Eigenvalues --- 0.01173 0.01324 0.01694 0.01812 0.02024 Eigenvalues --- 0.02096 0.02436 0.02503 0.02571 0.02859 Eigenvalues --- 0.03175 0.03792 0.03831 0.04064 0.04143 Eigenvalues --- 0.04381 0.04962 0.05581 0.05810 0.08342 Eigenvalues --- 0.10712 0.10932 0.12316 0.22333 0.22427 Eigenvalues --- 0.24359 0.24696 0.26434 0.26911 0.26959 Eigenvalues --- 0.27229 0.27388 0.27732 0.39286 0.58407 Eigenvalues --- 0.58890 0.66724 Eigenvectors required to have negative eigenvalues: R4 R10 D30 D28 D51 1 -0.52842 -0.52750 0.17013 -0.16892 -0.15977 D3 D52 D6 R2 D46 1 0.15893 -0.14504 0.14342 -0.12918 0.12600 RFO step: Lambda0=6.527185154D-04 Lambda=-2.50773138D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00800100 RMS(Int)= 0.00009428 Iteration 2 RMS(Cart)= 0.00007673 RMS(Int)= 0.00006452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60527 0.00533 0.00000 0.00006 0.00008 2.60535 R2 2.66446 -0.00287 0.00000 0.00288 0.00292 2.66737 R3 2.05937 0.00001 0.00000 0.00014 0.00014 2.05951 R4 3.99443 -0.00308 0.00000 0.02845 0.02842 4.02285 R5 2.04418 0.00018 0.00000 -0.00015 -0.00015 2.04403 R6 2.05050 0.00029 0.00000 0.00026 0.00027 2.05077 R7 2.61202 0.00602 0.00000 -0.00192 -0.00196 2.61006 R8 2.04440 0.00051 0.00000 0.00115 0.00114 2.04554 R9 2.04626 0.00034 0.00000 0.00030 0.00030 2.04656 R10 3.91993 -0.00265 0.00000 0.06783 0.06782 3.98776 R11 2.04738 0.00039 0.00000 -0.00044 -0.00049 2.04690 R12 2.04903 0.00024 0.00000 -0.00133 -0.00133 2.04771 R13 2.61029 0.00482 0.00000 -0.00261 -0.00260 2.60768 R14 2.04635 0.00008 0.00000 -0.00152 -0.00152 2.04483 R15 2.05273 0.00024 0.00000 -0.00081 -0.00076 2.05197 R16 2.05847 0.00002 0.00000 0.00065 0.00065 2.05912 R17 4.27771 -0.00041 0.00000 0.01240 0.01241 4.29012 R18 4.29567 -0.00030 0.00000 0.00098 0.00098 4.29666 A1 2.10410 0.00022 0.00000 0.00455 0.00454 2.10864 A2 2.09700 -0.00001 0.00000 -0.00021 -0.00023 2.09677 A3 2.06682 -0.00017 0.00000 -0.00253 -0.00255 2.06427 A4 1.74466 -0.00029 0.00000 -0.00504 -0.00502 1.73963 A5 2.11167 0.00009 0.00000 0.00108 0.00109 2.11276 A6 2.12600 -0.00021 0.00000 0.00164 0.00158 2.12757 A7 1.77873 0.00019 0.00000 0.00583 0.00582 1.78455 A8 1.52296 0.00066 0.00000 -0.00835 -0.00833 1.51463 A9 1.97893 -0.00008 0.00000 0.00023 0.00024 1.97917 A10 1.91618 -0.00004 0.00000 0.00123 0.00120 1.91738 A11 1.56033 0.00053 0.00000 -0.00073 -0.00071 1.55961 A12 1.57253 0.00005 0.00000 -0.00878 -0.00877 1.56376 A13 2.11199 -0.00019 0.00000 -0.00030 -0.00028 2.11171 A14 2.10518 -0.00002 0.00000 0.00284 0.00282 2.10800 A15 1.99398 0.00000 0.00000 0.00065 0.00063 1.99461 A16 1.92119 -0.00013 0.00000 -0.00257 -0.00258 1.91861 A17 2.10616 -0.00017 0.00000 0.00331 0.00325 2.10940 A18 2.09854 0.00006 0.00000 0.00733 0.00708 2.10562 A19 1.57279 0.00051 0.00000 -0.00833 -0.00832 1.56446 A20 1.59593 -0.00004 0.00000 -0.02236 -0.02227 1.57366 A21 1.98933 -0.00003 0.00000 0.00394 0.00364 1.99297 A22 1.75777 -0.00031 0.00000 -0.01216 -0.01214 1.74564 A23 1.77970 0.00009 0.00000 0.00263 0.00266 1.78236 A24 1.54665 0.00054 0.00000 -0.02141 -0.02136 1.52529 A25 2.10602 0.00012 0.00000 0.00498 0.00490 2.11093 A26 2.12056 -0.00020 0.00000 0.00460 0.00421 2.12476 A27 1.97468 -0.00004 0.00000 0.00361 0.00352 1.97820 A28 2.10174 0.00030 0.00000 0.00604 0.00600 2.10774 A29 2.06829 -0.00020 0.00000 -0.00337 -0.00338 2.06491 A30 2.09711 -0.00005 0.00000 -0.00033 -0.00036 2.09675 A31 1.39252 -0.00059 0.00000 -0.00081 -0.00083 1.39170 A32 1.37317 -0.00055 0.00000 0.00991 0.00990 1.38307 A33 1.42554 -0.00066 0.00000 0.00687 0.00688 1.43241 A34 1.39543 -0.00054 0.00000 0.02253 0.02260 1.41803 D1 -1.02997 -0.00023 0.00000 -0.00717 -0.00721 -1.03718 D2 -2.95833 -0.00030 0.00000 -0.01127 -0.01130 -2.96962 D3 0.59266 0.00034 0.00000 -0.01998 -0.02001 0.57265 D4 1.92184 0.00003 0.00000 0.00368 0.00367 1.92552 D5 -0.00651 -0.00004 0.00000 -0.00042 -0.00042 -0.00693 D6 -2.73871 0.00060 0.00000 -0.00913 -0.00913 -2.74784 D7 0.00803 -0.00003 0.00000 -0.00521 -0.00519 0.00284 D8 2.95842 0.00023 0.00000 0.00855 0.00858 2.96700 D9 -2.94700 -0.00030 0.00000 -0.01610 -0.01610 -2.96311 D10 0.00338 -0.00004 0.00000 -0.00234 -0.00233 0.00105 D11 0.89797 -0.00009 0.00000 0.00464 0.00463 0.90260 D12 3.04367 -0.00008 0.00000 0.00428 0.00428 3.04796 D13 -1.24552 -0.00008 0.00000 0.00503 0.00503 -1.24049 D14 3.07689 -0.00003 0.00000 0.00600 0.00599 3.08288 D15 -1.06059 -0.00002 0.00000 0.00564 0.00564 -1.05495 D16 0.93339 -0.00003 0.00000 0.00639 0.00639 0.93979 D17 -1.22835 0.00003 0.00000 0.00472 0.00468 -1.22366 D18 0.91736 0.00004 0.00000 0.00435 0.00434 0.92170 D19 2.91134 0.00003 0.00000 0.00510 0.00509 2.91643 D20 -2.13935 -0.00026 0.00000 0.01103 0.01102 -2.12833 D21 -0.39357 -0.00020 0.00000 0.00001 0.00001 -0.39356 D22 1.38315 0.00030 0.00000 0.00277 0.00277 1.38592 D23 0.01191 -0.00004 0.00000 -0.00604 -0.00602 0.00590 D24 1.80375 0.00043 0.00000 -0.01670 -0.01672 1.78703 D25 -1.80537 0.00007 0.00000 0.02032 0.02037 -1.78500 D26 -1.76359 -0.00059 0.00000 -0.00581 -0.00580 -1.76939 D27 0.02824 -0.00012 0.00000 -0.01647 -0.01650 0.01174 D28 2.70231 -0.00048 0.00000 0.02054 0.02059 2.72290 D29 1.79949 -0.00001 0.00000 -0.01488 -0.01489 1.78460 D30 -2.69186 0.00046 0.00000 -0.02554 -0.02559 -2.71745 D31 -0.01779 0.00010 0.00000 0.01147 0.01150 -0.00629 D32 -0.39660 -0.00017 0.00000 -0.00013 -0.00011 -0.39671 D33 1.57345 0.00008 0.00000 0.00079 0.00079 1.57424 D34 -1.96459 -0.00046 0.00000 0.00984 0.00985 -1.95474 D35 -0.91959 0.00008 0.00000 0.00622 0.00616 -0.91344 D36 -3.09778 0.00004 0.00000 0.00453 0.00454 -3.09325 D37 1.20666 -0.00004 0.00000 0.00539 0.00543 1.21210 D38 -3.06545 0.00007 0.00000 0.00686 0.00682 -3.05863 D39 1.03955 0.00003 0.00000 0.00518 0.00520 1.04475 D40 -0.93919 -0.00005 0.00000 0.00603 0.00609 -0.93309 D41 1.22821 0.00009 0.00000 0.00345 0.00339 1.23160 D42 -0.94998 0.00005 0.00000 0.00177 0.00177 -0.94821 D43 -2.92872 -0.00003 0.00000 0.00262 0.00266 -2.92605 D44 -1.57850 0.00002 0.00000 0.00438 0.00433 -1.57417 D45 0.40412 0.00015 0.00000 -0.00322 -0.00330 0.40082 D46 2.00331 0.00033 0.00000 -0.03135 -0.03140 1.97191 D47 1.04226 0.00017 0.00000 0.00233 0.00237 1.04463 D48 -1.90496 -0.00008 0.00000 -0.01134 -0.01134 -1.91630 D49 2.97871 0.00012 0.00000 -0.00088 -0.00085 2.97786 D50 0.03149 -0.00013 0.00000 -0.01455 -0.01456 0.01693 D51 -0.61576 -0.00023 0.00000 0.03453 0.03461 -0.58114 D52 2.72021 -0.00048 0.00000 0.02086 0.02090 2.74111 D53 0.40135 0.00017 0.00000 -0.00375 -0.00368 0.39767 D54 2.17684 0.00012 0.00000 -0.03089 -0.03086 2.14598 D55 -1.38643 -0.00017 0.00000 0.00239 0.00245 -1.38398 D56 0.86403 -0.00048 0.00000 0.00737 0.00735 0.87137 D57 -0.86729 0.00042 0.00000 -0.00729 -0.00713 -0.87442 Item Value Threshold Converged? Maximum Force 0.006021 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.030149 0.001800 NO RMS Displacement 0.008010 0.001200 NO Predicted change in Energy= 2.035874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374622 -0.445459 -0.297239 2 6 0 -0.659141 -1.315515 0.497673 3 6 0 1.300705 -0.954817 -0.251126 4 6 0 1.563791 0.401059 -0.243245 5 6 0 -0.100277 1.452198 0.517710 6 6 0 -1.096978 0.938437 -0.286550 7 1 0 -2.046787 -0.831234 -1.063485 8 1 0 -0.756063 -2.386420 0.380453 9 1 0 1.700523 -1.604639 0.516715 10 1 0 2.185520 0.841924 0.526400 11 1 0 0.217655 2.481950 0.420651 12 1 0 -1.566431 1.565543 -1.043956 13 1 0 -0.275854 -1.021285 1.469386 14 1 0 0.132029 1.019660 1.486225 15 1 0 1.513953 0.978665 -1.158711 16 1 0 1.034746 -1.462423 -1.170081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378694 0.000000 3 C 2.723775 2.128802 0.000000 4 C 3.058395 2.904654 1.381187 0.000000 5 C 2.426767 2.823644 2.889218 2.110230 0.000000 6 C 1.411513 2.426316 3.055250 2.714838 1.379927 7 H 1.089844 2.144133 3.446868 3.902258 3.391628 8 H 2.146907 1.081652 2.584313 3.679778 3.896650 9 H 3.385667 2.377387 1.082452 2.149200 3.547836 10 H 3.874319 3.570359 2.148423 1.083172 2.365878 11 H 3.408876 3.898133 3.665467 2.565725 1.082077 12 H 2.153719 3.391208 3.898879 3.434451 2.145053 13 H 2.158665 1.085222 2.334549 2.887986 2.656056 14 H 2.756322 2.656356 2.877977 2.328879 1.085853 15 H 3.333786 3.567801 2.146518 1.083601 2.374944 16 H 2.757014 2.381646 1.082994 2.147435 3.554142 6 7 8 9 10 6 C 0.000000 7 H 2.153486 0.000000 8 H 3.408195 2.483853 0.000000 9 H 3.865034 4.139749 2.581582 0.000000 10 H 3.383046 4.820748 4.369945 2.494191 0.000000 11 H 2.147283 4.278731 4.964954 4.348372 2.563856 12 H 1.089638 2.444517 4.278276 4.812353 4.131195 13 H 2.756460 3.096411 1.811068 2.270232 3.227869 14 H 2.158654 3.830674 3.689555 3.207347 2.273694 15 H 2.753043 3.995456 4.341174 3.084691 1.819148 16 H 3.330016 3.147318 2.542622 1.819001 3.084208 11 12 13 14 15 11 H 0.000000 12 H 2.483513 0.000000 13 H 3.689994 3.830687 0.000000 14 H 1.811373 3.095896 2.081372 0.000000 15 H 2.536659 3.137891 3.756342 2.984474 0.000000 16 H 4.330836 3.993821 2.979776 3.745877 2.487705 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 -1.293468 -0.646586 -0.286732 2 6 0 -0.452845 -1.396478 0.508135 3 6 0 1.428012 -0.753446 -0.253892 4 6 0 1.487187 0.626472 -0.254074 5 6 0 -0.310442 1.423571 0.511585 6 6 0 -1.224037 0.763216 -0.284326 7 1 0 -1.904900 -1.132047 -1.047152 8 1 0 -0.390506 -2.470560 0.396634 9 1 0 1.923671 -1.332489 0.514700 10 1 0 2.040590 1.158955 0.509776 11 1 0 -0.149208 2.488514 0.407712 12 1 0 -1.785139 1.309529 -1.041966 13 1 0 -0.112472 -1.043219 1.476154 14 1 0 -0.011636 1.035704 1.480786 15 1 0 1.347589 1.185150 -1.171997 16 1 0 1.235575 -1.300030 -1.168818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3948646 3.8593595 2.4515483 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 144.0063504856 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\TST_PM6_OPT_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 0.000952 0.001630 -0.023133 Ang= 2.66 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) = 0.112852912422 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153024 -0.001314184 0.000481611 2 6 -0.001254237 0.000399735 -0.000018752 3 6 0.001144816 0.001156606 -0.000402852 4 6 0.001117739 -0.001714656 -0.000572160 5 6 -0.001958205 0.000229091 0.000076625 6 6 0.000851276 0.001281552 0.000708063 7 1 0.000074352 -0.000016012 -0.000062514 8 1 0.000069645 0.000011664 -0.000042798 9 1 -0.000096559 -0.000008937 0.000000925 10 1 -0.000165310 0.000026561 -0.000024870 11 1 0.000069320 -0.000083204 -0.000084037 12 1 0.000075042 -0.000006843 -0.000059526 13 1 0.000032232 0.000027737 -0.000027521 14 1 0.000018410 0.000002410 -0.000105733 15 1 -0.000064022 -0.000014018 0.000085545 16 1 -0.000067523 0.000022498 0.000047992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958205 RMS 0.000611011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001105955 RMS 0.000232039 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07998 0.00207 0.00666 0.00730 0.00958 Eigenvalues --- 0.01170 0.01278 0.01703 0.01830 0.02021 Eigenvalues --- 0.02141 0.02458 0.02502 0.02571 0.02852 Eigenvalues --- 0.03171 0.03796 0.03841 0.04068 0.04206 Eigenvalues --- 0.04386 0.04959 0.05585 0.05848 0.08377 Eigenvalues --- 0.10717 0.10933 0.12317 0.22335 0.22429 Eigenvalues --- 0.24367 0.24702 0.26435 0.26912 0.26960 Eigenvalues --- 0.27233 0.27389 0.27733 0.39346 0.58402 Eigenvalues --- 0.58893 0.66727 Eigenvectors required to have negative eigenvalues: R10 R4 D30 D28 D51 1 0.55622 0.50696 -0.16762 0.16101 0.16051 D3 D52 R2 D46 D6 1 -0.14714 0.14329 0.13984 -0.13260 -0.13051 RFO step: Lambda0=3.775884788D-05 Lambda=-1.79845537D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262532 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60535 -0.00079 0.00000 0.00137 0.00137 2.60672 R2 2.66737 0.00081 0.00000 -0.00064 -0.00064 2.66673 R3 2.05951 0.00000 0.00000 -0.00023 -0.00023 2.05927 R4 4.02285 0.00072 0.00000 -0.01817 -0.01817 4.00468 R5 2.04403 -0.00001 0.00000 0.00027 0.00027 2.04429 R6 2.05077 -0.00001 0.00000 0.00036 0.00036 2.05114 R7 2.61006 -0.00109 0.00000 0.00100 0.00099 2.61106 R8 2.04554 -0.00005 0.00000 0.00024 0.00024 2.04577 R9 2.04656 -0.00003 0.00000 0.00030 0.00030 2.04686 R10 3.98776 0.00103 0.00000 -0.00064 -0.00064 3.98711 R11 2.04690 -0.00012 0.00000 -0.00038 -0.00038 2.04652 R12 2.04771 -0.00008 0.00000 -0.00020 -0.00020 2.04751 R13 2.60768 -0.00111 0.00000 0.00028 0.00029 2.60797 R14 2.04483 -0.00005 0.00000 -0.00007 -0.00007 2.04476 R15 2.05197 -0.00008 0.00000 -0.00026 -0.00026 2.05170 R16 2.05912 0.00001 0.00000 -0.00006 -0.00006 2.05906 R17 4.29012 0.00017 0.00000 0.00714 0.00714 4.29726 R18 4.29666 0.00027 0.00000 0.00533 0.00533 4.30199 A1 2.10864 -0.00007 0.00000 -0.00163 -0.00163 2.10700 A2 2.09677 0.00002 0.00000 0.00012 0.00012 2.09689 A3 2.06427 0.00005 0.00000 0.00099 0.00099 2.06526 A4 1.73963 0.00009 0.00000 0.00312 0.00312 1.74276 A5 2.11276 -0.00001 0.00000 -0.00102 -0.00102 2.11173 A6 2.12757 0.00003 0.00000 -0.00180 -0.00184 2.12573 A7 1.78455 -0.00007 0.00000 -0.00379 -0.00379 1.78076 A8 1.51463 -0.00010 0.00000 0.00838 0.00839 1.52302 A9 1.97917 0.00001 0.00000 -0.00006 -0.00006 1.97911 A10 1.91738 0.00001 0.00000 0.00005 0.00005 1.91743 A11 1.55961 -0.00014 0.00000 0.00281 0.00281 1.56243 A12 1.56376 0.00003 0.00000 0.00588 0.00589 1.56965 A13 2.11171 0.00004 0.00000 -0.00089 -0.00089 2.11082 A14 2.10800 -0.00001 0.00000 -0.00156 -0.00158 2.10642 A15 1.99461 0.00000 0.00000 -0.00092 -0.00094 1.99367 A16 1.91861 0.00000 0.00000 -0.00025 -0.00026 1.91835 A17 2.10940 0.00006 0.00000 0.00017 0.00017 2.10957 A18 2.10562 0.00000 0.00000 -0.00063 -0.00063 2.10499 A19 1.56446 -0.00015 0.00000 0.00057 0.00057 1.56504 A20 1.57366 0.00002 0.00000 0.00153 0.00154 1.57520 A21 1.99297 0.00000 0.00000 -0.00028 -0.00028 1.99269 A22 1.74564 0.00009 0.00000 -0.00012 -0.00012 1.74552 A23 1.78236 -0.00005 0.00000 -0.00132 -0.00132 1.78104 A24 1.52529 -0.00018 0.00000 0.00301 0.00301 1.52830 A25 2.11093 -0.00004 0.00000 -0.00031 -0.00031 2.11062 A26 2.12476 0.00008 0.00000 -0.00034 -0.00034 2.12442 A27 1.97820 0.00001 0.00000 0.00008 0.00009 1.97828 A28 2.10774 -0.00006 0.00000 -0.00127 -0.00127 2.10647 A29 2.06491 0.00004 0.00000 0.00071 0.00070 2.06561 A30 2.09675 0.00001 0.00000 0.00017 0.00016 2.09691 A31 1.39170 0.00015 0.00000 -0.00343 -0.00344 1.38826 A32 1.38307 0.00018 0.00000 0.00014 0.00014 1.38320 A33 1.43241 0.00011 0.00000 -0.00897 -0.00896 1.42345 A34 1.41803 0.00019 0.00000 -0.00224 -0.00224 1.41580 D1 -1.03718 0.00001 0.00000 -0.00189 -0.00190 -1.03908 D2 -2.96962 0.00003 0.00000 0.00100 0.00100 -2.96862 D3 0.57265 -0.00005 0.00000 0.00973 0.00972 0.58237 D4 1.92552 -0.00004 0.00000 -0.00519 -0.00519 1.92033 D5 -0.00693 -0.00002 0.00000 -0.00229 -0.00229 -0.00922 D6 -2.74784 -0.00010 0.00000 0.00643 0.00642 -2.74141 D7 0.00284 0.00000 0.00000 -0.00081 -0.00082 0.00202 D8 2.96700 -0.00007 0.00000 -0.00331 -0.00331 2.96368 D9 -2.96311 0.00005 0.00000 0.00250 0.00250 -2.96061 D10 0.00105 -0.00002 0.00000 0.00001 0.00000 0.00105 D11 0.90260 0.00000 0.00000 0.00274 0.00274 0.90534 D12 3.04796 0.00000 0.00000 0.00297 0.00298 3.05093 D13 -1.24049 0.00000 0.00000 0.00192 0.00194 -1.23856 D14 3.08288 0.00000 0.00000 0.00146 0.00146 3.08434 D15 -1.05495 -0.00001 0.00000 0.00170 0.00170 -1.05325 D16 0.93979 0.00000 0.00000 0.00065 0.00066 0.94044 D17 -1.22366 -0.00002 0.00000 0.00305 0.00304 -1.22062 D18 0.92170 -0.00002 0.00000 0.00329 0.00328 0.92498 D19 2.91643 -0.00002 0.00000 0.00224 0.00224 2.91867 D20 -2.12833 -0.00001 0.00000 -0.00973 -0.00973 -2.13806 D21 -0.39356 0.00004 0.00000 -0.00093 -0.00093 -0.39449 D22 1.38592 -0.00008 0.00000 -0.00145 -0.00145 1.38447 D23 0.00590 -0.00002 0.00000 -0.00191 -0.00191 0.00399 D24 1.78703 -0.00019 0.00000 -0.00127 -0.00128 1.78575 D25 -1.78500 -0.00005 0.00000 -0.00336 -0.00336 -1.78836 D26 -1.76939 0.00012 0.00000 -0.00507 -0.00506 -1.77446 D27 0.01174 -0.00005 0.00000 -0.00443 -0.00443 0.00731 D28 2.72290 0.00009 0.00000 -0.00652 -0.00651 2.71639 D29 1.78460 0.00002 0.00000 0.00479 0.00479 1.78939 D30 -2.71745 -0.00014 0.00000 0.00542 0.00542 -2.71203 D31 -0.00629 0.00000 0.00000 0.00334 0.00334 -0.00295 D32 -0.39671 0.00004 0.00000 -0.00088 -0.00086 -0.39757 D33 1.57424 -0.00002 0.00000 0.00079 0.00080 1.57504 D34 -1.95474 0.00006 0.00000 -0.00861 -0.00860 -1.96335 D35 -0.91344 -0.00004 0.00000 0.00103 0.00103 -0.91240 D36 -3.09325 -0.00001 0.00000 0.00190 0.00190 -3.09135 D37 1.21210 0.00002 0.00000 0.00122 0.00122 1.21332 D38 -3.05863 -0.00003 0.00000 0.00066 0.00066 -3.05797 D39 1.04475 0.00000 0.00000 0.00153 0.00153 1.04627 D40 -0.93309 0.00003 0.00000 0.00085 0.00085 -0.93224 D41 1.23160 -0.00003 0.00000 0.00095 0.00095 1.23255 D42 -0.94821 0.00000 0.00000 0.00181 0.00181 -0.94640 D43 -2.92605 0.00003 0.00000 0.00114 0.00114 -2.92491 D44 -1.57417 0.00002 0.00000 -0.00091 -0.00091 -1.57508 D45 0.40082 -0.00007 0.00000 -0.00080 -0.00080 0.40002 D46 1.97191 -0.00011 0.00000 0.00114 0.00114 1.97305 D47 1.04463 -0.00008 0.00000 -0.00240 -0.00240 1.04223 D48 -1.91630 -0.00001 0.00000 0.00009 0.00009 -1.91621 D49 2.97786 -0.00010 0.00000 -0.00425 -0.00425 2.97361 D50 0.01693 -0.00003 0.00000 -0.00176 -0.00176 0.01517 D51 -0.58114 0.00006 0.00000 -0.00585 -0.00585 -0.58700 D52 2.74111 0.00013 0.00000 -0.00336 -0.00336 2.73775 D53 0.39767 -0.00007 0.00000 -0.00072 -0.00072 0.39695 D54 2.14598 -0.00007 0.00000 0.00099 0.00099 2.14697 D55 -1.38398 0.00006 0.00000 -0.00058 -0.00058 -1.38456 D56 0.87137 0.00008 0.00000 -0.00156 -0.00158 0.86980 D57 -0.87442 -0.00013 0.00000 0.00188 0.00188 -0.87254 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.014337 0.001800 NO RMS Displacement 0.002624 0.001200 NO Predicted change in Energy= 9.887819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373889 -0.444687 -0.297005 2 6 0 -0.654051 -1.313022 0.497111 3 6 0 1.296348 -0.956425 -0.251045 4 6 0 1.561722 0.399537 -0.242556 5 6 0 -0.100892 1.452437 0.518202 6 6 0 -1.098247 0.939260 -0.285882 7 1 0 -2.044317 -0.832305 -1.063666 8 1 0 -0.748476 -2.384199 0.379050 9 1 0 1.699171 -1.607237 0.514559 10 1 0 2.184252 0.839096 0.526908 11 1 0 0.218927 2.481395 0.419353 12 1 0 -1.567216 1.566354 -1.043553 13 1 0 -0.277778 -1.018353 1.471643 14 1 0 0.128686 1.021783 1.488050 15 1 0 1.514257 0.976694 -1.158305 16 1 0 1.034273 -1.462684 -1.172043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379418 0.000000 3 C 2.719219 2.119187 0.000000 4 C 3.055077 2.896483 1.381712 0.000000 5 C 2.425730 2.820318 2.889054 2.109890 0.000000 6 C 1.411174 2.425523 3.054328 2.714519 1.380079 7 H 1.089720 2.144751 3.440320 3.898099 3.391055 8 H 2.147067 1.081793 2.572327 3.670504 3.893393 9 H 3.384355 2.371607 1.082577 2.149246 3.549908 10 H 3.871344 3.562087 2.148832 1.082973 2.366040 11 H 3.407667 3.894321 3.664543 2.564245 1.082040 12 H 2.153833 3.390918 3.897754 3.434139 2.145265 13 H 2.158395 1.085414 2.334387 2.886633 2.654269 14 H 2.755847 2.654421 2.881179 2.331476 1.085714 15 H 3.332199 3.561567 2.146521 1.083494 2.376071 16 H 2.757037 2.378846 1.083152 2.147095 3.555764 6 7 8 9 10 6 C 0.000000 7 H 2.153704 0.000000 8 H 3.407324 2.483749 0.000000 9 H 3.866639 4.135821 2.571577 0.000000 10 H 3.383114 4.817085 4.360320 2.493994 0.000000 11 H 2.147204 4.278111 4.960998 4.349379 2.563437 12 H 1.089608 2.445731 4.277968 4.813386 4.131436 13 H 2.755778 3.095653 1.811313 2.274010 3.225559 14 H 2.158474 3.830254 3.687819 3.213387 2.276514 15 H 2.754578 3.993105 4.333478 3.083726 1.818727 16 H 3.332005 3.144334 2.536390 1.818684 3.083355 11 12 13 14 15 11 H 0.000000 12 H 2.483486 0.000000 13 H 3.688125 3.830088 0.000000 14 H 1.811277 3.095425 2.080297 0.000000 15 H 2.535944 3.139482 3.756093 2.987480 0.000000 16 H 4.330483 3.994913 2.984624 3.750834 2.486190 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 -1.275913 -0.678497 -0.285787 2 6 0 -0.412484 -1.403730 0.508770 3 6 0 1.442802 -0.719820 -0.253552 4 6 0 1.469366 0.661637 -0.254457 5 6 0 -0.346535 1.415816 0.510627 6 6 0 -1.244069 0.732317 -0.284281 7 1 0 -1.873017 -1.181477 -1.046029 8 1 0 -0.320571 -2.475844 0.397416 9 1 0 1.956190 -1.285905 0.513228 10 1 0 2.010315 1.207497 0.508590 11 1 0 -0.210268 2.483923 0.403916 12 1 0 -1.818455 1.263643 -1.042582 13 1 0 -0.087916 -1.041835 1.479240 14 1 0 -0.040848 1.037928 1.481468 15 1 0 1.317944 1.215707 -1.173172 16 1 0 1.267626 -1.269971 -1.169994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995700 3.8663670 2.4558563 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 144.0497078046 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\TST_PM6_OPT_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.000477 -0.000215 -0.012575 Ang= 1.44 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) = 0.112861646512 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 -0.000048562 0.000161402 -0.000107351 2 6 0.000236407 -0.000065493 -0.000019264 3 6 -0.000219486 -0.000060435 0.000068107 4 6 0.000153858 0.000046590 -0.000037947 5 6 -0.000134815 0.000046745 0.000036571 6 6 0.000036722 -0.000075734 0.000009534 7 1 -0.000013418 0.000005349 0.000010669 8 1 -0.000052494 -0.000021439 0.000037282 9 1 0.000064048 -0.000022918 0.000008820 10 1 -0.000019193 -0.000001814 0.000007096 11 1 0.000008367 -0.000015391 -0.000015959 12 1 -0.000006874 0.000003468 0.000007773 13 1 -0.000001778 -0.000006835 0.000025153 14 1 0.000008826 0.000005322 -0.000015726 15 1 -0.000009091 0.000006253 0.000011430 16 1 -0.000002518 -0.000005070 -0.000026189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236407 RMS 0.000068594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149533 RMS 0.000024286 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 --- -0.08048 0.00176 0.00567 0.00679 0.00887 Eigenvalues --- 0.01150 0.01221 0.01703 0.01826 0.02017 Eigenvalues --- 0.02197 0.02438 0.02527 0.02571 0.02835 Eigenvalues --- 0.03165 0.03794 0.03840 0.04067 0.04243 Eigenvalues --- 0.04385 0.04950 0.05582 0.05837 0.08394 Eigenvalues --- 0.10719 0.10932 0.12317 0.22335 0.22428 Eigenvalues --- 0.24367 0.24695 0.26435 0.26912 0.26960 Eigenvalues --- 0.27234 0.27387 0.27731 0.39501 0.58377 Eigenvalues --- 0.58888 0.66812 Eigenvectors required to have negative eigenvalues: R10 R4 D30 D28 D51 1 0.54712 0.51852 -0.16505 0.16158 0.15929 D3 R2 D52 D6 R7 1 -0.14876 0.14049 0.14019 -0.13053 -0.12999 RFO step: Lambda0=3.291227575D-08 Lambda=-3.05143538D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00221758 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60672 0.00015 0.00000 0.00064 0.00064 2.60736 R2 2.66673 -0.00007 0.00000 -0.00006 -0.00006 2.66667 R3 2.05927 0.00000 0.00000 -0.00011 -0.00011 2.05916 R4 4.00468 -0.00008 0.00000 -0.00916 -0.00917 3.99552 R5 2.04429 0.00002 0.00000 0.00026 0.00026 2.04456 R6 2.05114 0.00002 0.00000 0.00028 0.00028 2.05142 R7 2.61106 0.00009 0.00000 0.00001 0.00001 2.61107 R8 2.04577 0.00004 0.00000 0.00043 0.00043 2.04621 R9 2.04686 0.00003 0.00000 0.00035 0.00035 2.04721 R10 3.98711 0.00004 0.00000 0.00937 0.00937 3.99648 R11 2.04652 -0.00001 0.00000 -0.00036 -0.00036 2.04616 R12 2.04751 -0.00001 0.00000 -0.00032 -0.00032 2.04719 R13 2.60797 -0.00003 0.00000 -0.00064 -0.00064 2.60733 R14 2.04476 -0.00001 0.00000 -0.00023 -0.00023 2.04453 R15 2.05170 -0.00001 0.00000 -0.00030 -0.00030 2.05140 R16 2.05906 0.00000 0.00000 0.00011 0.00011 2.05918 R17 4.29726 -0.00002 0.00000 0.00348 0.00348 4.30073 R18 4.30199 0.00002 0.00000 -0.00095 -0.00095 4.30104 A1 2.10700 0.00000 0.00000 -0.00030 -0.00030 2.10671 A2 2.09689 0.00000 0.00000 0.00001 0.00001 2.09690 A3 2.06526 0.00000 0.00000 0.00022 0.00021 2.06547 A4 1.74276 -0.00001 0.00000 0.00150 0.00150 1.74426 A5 2.11173 0.00000 0.00000 -0.00065 -0.00065 2.11108 A6 2.12573 -0.00001 0.00000 -0.00066 -0.00067 2.12506 A7 1.78076 0.00003 0.00000 0.00028 0.00028 1.78104 A8 1.52302 0.00001 0.00000 0.00296 0.00296 1.52598 A9 1.97911 -0.00001 0.00000 -0.00052 -0.00052 1.97859 A10 1.91743 0.00001 0.00000 0.00050 0.00050 1.91793 A11 1.56243 0.00001 0.00000 0.00164 0.00164 1.56406 A12 1.56965 0.00000 0.00000 0.00299 0.00299 1.57264 A13 2.11082 0.00000 0.00000 -0.00060 -0.00060 2.11022 A14 2.10642 -0.00001 0.00000 -0.00082 -0.00083 2.10560 A15 1.99367 0.00000 0.00000 -0.00062 -0.00063 1.99304 A16 1.91835 -0.00002 0.00000 -0.00052 -0.00052 1.91783 A17 2.10957 0.00001 0.00000 0.00071 0.00071 2.11028 A18 2.10499 0.00000 0.00000 0.00070 0.00069 2.10568 A19 1.56504 0.00001 0.00000 -0.00094 -0.00094 1.56410 A20 1.57520 -0.00001 0.00000 -0.00299 -0.00299 1.57221 A21 1.99269 0.00000 0.00000 0.00040 0.00040 1.99309 A22 1.74552 0.00000 0.00000 -0.00144 -0.00144 1.74409 A23 1.78104 0.00000 0.00000 -0.00007 -0.00007 1.78097 A24 1.52830 -0.00001 0.00000 -0.00251 -0.00251 1.52579 A25 2.11062 0.00000 0.00000 0.00051 0.00050 2.11112 A26 2.12442 0.00001 0.00000 0.00072 0.00072 2.12514 A27 1.97828 0.00000 0.00000 0.00037 0.00036 1.97865 A28 2.10647 0.00002 0.00000 0.00029 0.00030 2.10677 A29 2.06561 -0.00001 0.00000 -0.00016 -0.00017 2.06544 A30 2.09691 -0.00001 0.00000 -0.00004 -0.00004 2.09687 A31 1.38826 -0.00002 0.00000 -0.00291 -0.00291 1.38535 A32 1.38320 0.00000 0.00000 0.00227 0.00227 1.38547 A33 1.42345 -0.00001 0.00000 -0.00419 -0.00419 1.41927 A34 1.41580 0.00002 0.00000 0.00379 0.00379 1.41959 D1 -1.03908 -0.00001 0.00000 -0.00163 -0.00162 -1.04070 D2 -2.96862 -0.00004 0.00000 -0.00277 -0.00277 -2.97139 D3 0.58237 0.00000 0.00000 0.00272 0.00272 0.58509 D4 1.92033 0.00000 0.00000 -0.00207 -0.00207 1.91825 D5 -0.00922 -0.00002 0.00000 -0.00322 -0.00322 -0.01244 D6 -2.74141 0.00001 0.00000 0.00227 0.00227 -2.73914 D7 0.00202 -0.00001 0.00000 -0.00217 -0.00217 -0.00015 D8 2.96368 0.00000 0.00000 -0.00161 -0.00161 2.96208 D9 -2.96061 -0.00002 0.00000 -0.00171 -0.00171 -2.96232 D10 0.00105 -0.00001 0.00000 -0.00115 -0.00115 -0.00010 D11 0.90534 -0.00001 0.00000 0.00370 0.00370 0.90904 D12 3.05093 -0.00001 0.00000 0.00386 0.00386 3.05480 D13 -1.23856 -0.00001 0.00000 0.00320 0.00320 -1.23536 D14 3.08434 0.00000 0.00000 0.00367 0.00367 3.08801 D15 -1.05325 0.00000 0.00000 0.00383 0.00383 -1.04942 D16 0.94044 0.00000 0.00000 0.00317 0.00317 0.94361 D17 -1.22062 -0.00001 0.00000 0.00378 0.00378 -1.21684 D18 0.92498 0.00000 0.00000 0.00394 0.00394 0.92891 D19 2.91867 0.00000 0.00000 0.00327 0.00327 2.92194 D20 -2.13806 -0.00001 0.00000 -0.00482 -0.00481 -2.14288 D21 -0.39449 -0.00001 0.00000 -0.00125 -0.00125 -0.39574 D22 1.38447 0.00002 0.00000 0.00031 0.00031 1.38478 D23 0.00399 -0.00002 0.00000 -0.00419 -0.00419 -0.00020 D24 1.78575 -0.00002 0.00000 -0.00539 -0.00539 1.78037 D25 -1.78836 0.00001 0.00000 -0.00040 -0.00040 -1.78875 D26 -1.77446 -0.00003 0.00000 -0.00631 -0.00631 -1.78077 D27 0.00731 -0.00004 0.00000 -0.00751 -0.00751 -0.00020 D28 2.71639 -0.00001 0.00000 -0.00252 -0.00252 2.71387 D29 1.78939 -0.00001 0.00000 -0.00048 -0.00048 1.78891 D30 -2.71203 -0.00001 0.00000 -0.00167 -0.00167 -2.71370 D31 -0.00295 0.00001 0.00000 0.00332 0.00332 0.00036 D32 -0.39757 -0.00001 0.00000 -0.00125 -0.00125 -0.39882 D33 1.57504 0.00001 0.00000 0.00026 0.00026 1.57530 D34 -1.96335 -0.00002 0.00000 -0.00527 -0.00527 -1.96861 D35 -0.91240 0.00000 0.00000 0.00374 0.00374 -0.90867 D36 -3.09135 0.00000 0.00000 0.00376 0.00376 -3.08759 D37 1.21332 0.00001 0.00000 0.00393 0.00393 1.21725 D38 -3.05797 0.00000 0.00000 0.00349 0.00349 -3.05448 D39 1.04627 0.00000 0.00000 0.00352 0.00351 1.04979 D40 -0.93224 0.00000 0.00000 0.00368 0.00368 -0.92856 D41 1.23255 0.00000 0.00000 0.00307 0.00307 1.23562 D42 -0.94640 0.00000 0.00000 0.00310 0.00310 -0.94330 D43 -2.92491 0.00000 0.00000 0.00327 0.00327 -2.92165 D44 -1.57508 0.00001 0.00000 -0.00030 -0.00030 -1.57538 D45 0.40002 -0.00001 0.00000 -0.00135 -0.00135 0.39866 D46 1.97305 -0.00001 0.00000 -0.00505 -0.00505 1.96800 D47 1.04223 0.00000 0.00000 -0.00163 -0.00163 1.04059 D48 -1.91621 -0.00001 0.00000 -0.00220 -0.00220 -1.91841 D49 2.97361 -0.00001 0.00000 -0.00253 -0.00253 2.97108 D50 0.01517 -0.00002 0.00000 -0.00309 -0.00309 0.01208 D51 -0.58700 0.00001 0.00000 0.00211 0.00211 -0.58488 D52 2.73775 0.00000 0.00000 0.00155 0.00155 2.73930 D53 0.39695 -0.00001 0.00000 -0.00138 -0.00138 0.39558 D54 2.14697 -0.00002 0.00000 -0.00457 -0.00457 2.14240 D55 -1.38456 0.00000 0.00000 -0.00023 -0.00023 -1.38479 D56 0.86980 -0.00002 0.00000 0.00140 0.00140 0.87119 D57 -0.87254 0.00000 0.00000 0.00155 0.00155 -0.87099 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007379 0.001800 NO RMS Displacement 0.002218 0.001200 NO Predicted change in Energy=-1.509187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373009 -0.444477 -0.296802 2 6 0 -0.650857 -1.311770 0.496942 3 6 0 1.294464 -0.958019 -0.252061 4 6 0 1.562978 0.397314 -0.241470 5 6 0 -0.103432 1.454793 0.518393 6 6 0 -1.099023 0.939770 -0.286115 7 1 0 -2.043409 -0.833234 -1.062827 8 1 0 -0.746284 -2.383175 0.380483 9 1 0 1.699089 -1.611142 0.510944 10 1 0 2.183597 0.835376 0.530121 11 1 0 0.216980 2.483285 0.417960 12 1 0 -1.568484 1.565885 -1.044377 13 1 0 -0.276258 -1.016384 1.472067 14 1 0 0.127605 1.024553 1.487901 15 1 0 1.515812 0.976768 -1.155583 16 1 0 1.033002 -1.461900 -1.174755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379758 0.000000 3 C 2.716826 2.114337 0.000000 4 C 3.054782 2.892626 1.381716 0.000000 5 C 2.425612 2.820285 2.892988 2.114846 0.000000 6 C 1.411142 2.425585 3.054757 2.717075 1.379740 7 H 1.089662 2.145012 3.437195 3.898064 3.390993 8 H 2.147103 1.081932 2.568235 3.667510 3.893877 9 H 3.383984 2.368979 1.082805 2.149081 3.556557 10 H 3.869272 3.556046 2.149100 1.082783 2.369455 11 H 3.407453 3.893819 3.667762 2.568625 1.081917 12 H 2.153749 3.390960 3.897991 3.437481 2.144987 13 H 2.158434 1.085563 2.333066 2.884015 2.654446 14 H 2.755913 2.654508 2.884375 2.333334 1.085556 15 H 3.332076 3.558469 2.146800 1.083326 2.377531 16 H 2.755874 2.377497 1.083339 2.146759 3.558839 6 7 8 9 10 6 C 0.000000 7 H 2.153761 0.000000 8 H 3.407454 2.483545 0.000000 9 H 3.869351 4.133786 2.567665 0.000000 10 H 3.384188 4.815529 4.354959 2.494107 0.000000 11 H 2.147096 4.278012 4.961020 4.355414 2.568222 12 H 1.089668 2.445745 4.278004 4.815554 4.134102 13 H 2.755845 3.095490 1.811242 2.275850 3.219808 14 H 2.158457 3.830260 3.688179 3.220387 2.276012 15 H 2.755849 3.994091 4.331950 3.083534 1.818660 16 H 3.332151 3.141983 2.536409 1.818661 3.083496 11 12 13 14 15 11 H 0.000000 12 H 2.483533 0.000000 13 H 3.688104 3.830203 0.000000 14 H 1.811260 3.095512 2.080572 0.000000 15 H 2.536256 3.142023 3.753494 2.986203 0.000000 16 H 4.332103 3.994022 2.986355 3.753922 2.486077 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 -1.259585 -0.706794 -0.285029 2 6 0 -0.378088 -1.410398 0.509725 3 6 0 1.457008 -0.689555 -0.253968 4 6 0 1.455861 0.692161 -0.253926 5 6 0 -0.381093 1.409886 0.509648 6 6 0 -1.261007 0.704347 -0.285114 7 1 0 -1.845022 -1.224743 -1.044210 8 1 0 -0.263133 -2.480684 0.400864 9 1 0 1.985132 -1.245312 0.510679 10 1 0 1.982879 1.248794 0.510817 11 1 0 -0.268098 2.480333 0.400471 12 1 0 -1.847426 1.221000 -1.044430 13 1 0 -0.063491 -1.040149 1.480494 14 1 0 -0.065689 1.040422 1.480446 15 1 0 1.291941 1.244270 -1.171477 16 1 0 1.294328 -1.241805 -1.171671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995074 3.8661592 2.4557503 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 144.0478372697 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\TST_PM6_OPT_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000444 0.000009 -0.011175 Ang= 1.28 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) = 0.112860234986 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 0.000003630 0.000109011 -0.000056527 2 6 0.000051210 -0.000053018 0.000024876 3 6 -0.000042438 -0.000102805 0.000016348 4 6 -0.000026467 0.000117241 0.000021103 5 6 0.000079148 0.000015020 0.000015483 6 6 -0.000037926 -0.000093178 -0.000055860 7 1 -0.000008242 0.000002226 0.000005762 8 1 -0.000005777 -0.000002577 0.000003815 9 1 0.000003443 0.000007304 0.000010380 10 1 -0.000005495 -0.000004830 0.000014577 11 1 -0.000007644 0.000008308 0.000009111 12 1 -0.000009062 0.000000950 0.000006261 13 1 0.000018012 -0.000000800 -0.000001726 14 1 0.000017963 -0.000005995 -0.000007934 15 1 -0.000008740 0.000006696 -0.000004576 16 1 -0.000021615 -0.000003554 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117241 RMS 0.000038446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099541 RMS 0.000016798 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 --- -0.07780 0.00179 0.00586 0.00662 0.00896 Eigenvalues --- 0.01143 0.01197 0.01703 0.01820 0.02017 Eigenvalues --- 0.02192 0.02432 0.02507 0.02581 0.02833 Eigenvalues --- 0.03164 0.03794 0.03833 0.04065 0.04236 Eigenvalues --- 0.04384 0.04936 0.05577 0.05770 0.08381 Eigenvalues --- 0.10722 0.10932 0.12317 0.22335 0.22427 Eigenvalues --- 0.24367 0.24692 0.26436 0.26912 0.26960 Eigenvalues --- 0.27235 0.27387 0.27731 0.39570 0.58378 Eigenvalues --- 0.58890 0.66840 Eigenvectors required to have negative eigenvalues: R10 R4 D28 D30 D51 1 0.53725 0.52843 0.16379 -0.16303 0.16004 D3 D52 R2 D6 R7 1 -0.15433 0.13747 0.13630 -0.13108 -0.12693 RFO step: Lambda0=8.415427646D-08 Lambda=-1.81968740D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019017 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 0.00007 0.00000 0.00000 0.00000 2.60736 R2 2.66667 -0.00006 0.00000 -0.00006 -0.00006 2.66662 R3 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R4 3.99552 -0.00004 0.00000 0.00069 0.00069 3.99621 R5 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R6 2.05142 0.00001 0.00000 -0.00001 -0.00001 2.05141 R7 2.61107 0.00010 0.00000 0.00006 0.00006 2.61112 R8 2.04621 0.00001 0.00000 -0.00001 -0.00001 2.04619 R9 2.04721 0.00001 0.00000 -0.00001 -0.00001 2.04720 R10 3.99648 -0.00005 0.00000 -0.00027 -0.00027 3.99621 R11 2.04616 0.00001 0.00000 0.00003 0.00003 2.04619 R12 2.04719 0.00001 0.00000 0.00001 0.00001 2.04720 R13 2.60733 0.00007 0.00000 0.00004 0.00004 2.60737 R14 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R15 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R17 4.30073 -0.00001 0.00000 -0.00080 -0.00080 4.29994 R18 4.30104 -0.00002 0.00000 -0.00111 -0.00111 4.29993 A1 2.10671 0.00001 0.00000 0.00012 0.00012 2.10683 A2 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A3 2.06547 -0.00001 0.00000 -0.00003 -0.00003 2.06544 A4 1.74426 -0.00001 0.00000 -0.00023 -0.00023 1.74402 A5 2.11108 0.00000 0.00000 0.00005 0.00005 2.11113 A6 2.12506 0.00000 0.00000 0.00014 0.00014 2.12521 A7 1.78104 0.00001 0.00000 0.00025 0.00025 1.78129 A8 1.52598 0.00000 0.00000 -0.00055 -0.00055 1.52543 A9 1.97859 0.00000 0.00000 0.00002 0.00002 1.97860 A10 1.91793 0.00000 0.00000 -0.00004 -0.00004 1.91789 A11 1.56406 0.00001 0.00000 -0.00008 -0.00008 1.56399 A12 1.57264 -0.00001 0.00000 -0.00050 -0.00050 1.57214 A13 2.11022 0.00000 0.00000 -0.00007 -0.00007 2.11015 A14 2.10560 0.00000 0.00000 0.00014 0.00014 2.10574 A15 1.99304 0.00000 0.00000 0.00018 0.00018 1.99321 A16 1.91783 0.00000 0.00000 0.00009 0.00009 1.91792 A17 2.11028 -0.00001 0.00000 -0.00014 -0.00014 2.11014 A18 2.10568 0.00000 0.00000 0.00005 0.00005 2.10573 A19 1.56410 0.00001 0.00000 -0.00007 -0.00007 1.56402 A20 1.57221 -0.00001 0.00000 -0.00009 -0.00009 1.57212 A21 1.99309 0.00000 0.00000 0.00013 0.00013 1.99321 A22 1.74409 -0.00001 0.00000 -0.00004 -0.00004 1.74404 A23 1.78097 0.00001 0.00000 0.00036 0.00036 1.78133 A24 1.52579 0.00000 0.00000 -0.00036 -0.00036 1.52543 A25 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A26 2.12514 0.00000 0.00000 0.00006 0.00006 2.12520 A27 1.97865 0.00000 0.00000 -0.00004 -0.00004 1.97860 A28 2.10677 0.00001 0.00000 0.00007 0.00007 2.10684 A29 2.06544 0.00000 0.00000 0.00000 0.00000 2.06545 A30 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09686 A31 1.38535 -0.00001 0.00000 0.00015 0.00015 1.38550 A32 1.38547 -0.00001 0.00000 0.00004 0.00004 1.38551 A33 1.41927 0.00000 0.00000 0.00061 0.00061 1.41987 A34 1.41959 0.00000 0.00000 0.00032 0.00032 1.41991 D1 -1.04070 -0.00001 0.00000 0.00000 0.00000 -1.04070 D2 -2.97139 -0.00001 0.00000 -0.00017 -0.00017 -2.97156 D3 0.58509 -0.00001 0.00000 -0.00077 -0.00077 0.58432 D4 1.91825 0.00000 0.00000 0.00037 0.00037 1.91863 D5 -0.01244 0.00000 0.00000 0.00021 0.00021 -0.01223 D6 -2.73914 0.00000 0.00000 -0.00040 -0.00040 -2.73954 D7 -0.00015 0.00000 0.00000 0.00017 0.00017 0.00002 D8 2.96208 0.00001 0.00000 0.00049 0.00049 2.96257 D9 -2.96232 -0.00001 0.00000 -0.00019 -0.00019 -2.96252 D10 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00003 D11 0.90904 0.00000 0.00000 -0.00018 -0.00018 0.90887 D12 3.05480 0.00000 0.00000 -0.00029 -0.00029 3.05451 D13 -1.23536 0.00000 0.00000 -0.00011 -0.00011 -1.23546 D14 3.08801 0.00000 0.00000 -0.00012 -0.00012 3.08789 D15 -1.04942 0.00000 0.00000 -0.00024 -0.00024 -1.04966 D16 0.94361 0.00000 0.00000 -0.00005 -0.00005 0.94356 D17 -1.21684 0.00000 0.00000 -0.00021 -0.00021 -1.21705 D18 0.92891 0.00000 0.00000 -0.00032 -0.00032 0.92859 D19 2.92194 0.00000 0.00000 -0.00014 -0.00014 2.92180 D20 -2.14288 0.00001 0.00000 0.00067 0.00067 -2.14220 D21 -0.39574 0.00000 0.00000 0.00006 0.00006 -0.39568 D22 1.38478 0.00000 0.00000 0.00010 0.00010 1.38489 D23 -0.00020 0.00000 0.00000 0.00015 0.00015 -0.00006 D24 1.78037 0.00001 0.00000 0.00005 0.00005 1.78041 D25 -1.78875 0.00001 0.00000 0.00018 0.00018 -1.78858 D26 -1.78077 -0.00001 0.00000 0.00030 0.00030 -1.78047 D27 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D28 2.71387 0.00000 0.00000 0.00033 0.00033 2.71420 D29 1.78891 -0.00001 0.00000 -0.00044 -0.00044 1.78847 D30 -2.71370 -0.00001 0.00000 -0.00054 -0.00054 -2.71424 D31 0.00036 0.00000 0.00000 -0.00041 -0.00041 -0.00005 D32 -0.39882 0.00000 0.00000 0.00005 0.00005 -0.39877 D33 1.57530 0.00000 0.00000 -0.00006 -0.00006 1.57524 D34 -1.96861 0.00000 0.00000 0.00063 0.00063 -1.96798 D35 -0.90867 0.00000 0.00000 -0.00009 -0.00009 -0.90876 D36 -3.08759 0.00000 0.00000 -0.00020 -0.00020 -3.08779 D37 1.21725 0.00000 0.00000 -0.00009 -0.00009 1.21716 D38 -3.05448 0.00000 0.00000 0.00007 0.00007 -3.05441 D39 1.04979 0.00000 0.00000 -0.00004 -0.00004 1.04975 D40 -0.92856 0.00000 0.00000 0.00007 0.00007 -0.92849 D41 1.23562 0.00000 0.00000 -0.00006 -0.00006 1.23556 D42 -0.94330 0.00000 0.00000 -0.00017 -0.00017 -0.94346 D43 -2.92165 0.00000 0.00000 -0.00006 -0.00006 -2.92171 D44 -1.57538 0.00000 0.00000 0.00005 0.00005 -1.57532 D45 0.39866 0.00000 0.00000 0.00008 0.00008 0.39874 D46 1.96800 0.00000 0.00000 -0.00005 -0.00005 1.96795 D47 1.04059 0.00001 0.00000 0.00005 0.00005 1.04064 D48 -1.91841 0.00000 0.00000 -0.00028 -0.00028 -1.91869 D49 2.97108 0.00001 0.00000 0.00046 0.00046 2.97154 D50 0.01208 0.00000 0.00000 0.00013 0.00013 0.01221 D51 -0.58488 0.00001 0.00000 0.00050 0.00050 -0.58439 D52 2.73930 0.00000 0.00000 0.00017 0.00017 2.73947 D53 0.39558 0.00000 0.00000 0.00007 0.00007 0.39565 D54 2.14240 -0.00001 0.00000 -0.00020 -0.00020 2.14219 D55 -1.38479 -0.00001 0.00000 -0.00016 -0.00016 -1.38495 D56 0.87119 -0.00001 0.00000 -0.00004 -0.00004 0.87116 D57 -0.87099 0.00001 0.00000 -0.00008 -0.00008 -0.87106 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-4.890692D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4111 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1143 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3817 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R10 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0833 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3797 -DE/DX = 0.0001 ! ! R14 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0856 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R17 R(9,13) 2.2758 -DE/DX = 0.0 ! ! R18 R(10,14) 2.276 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7055 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1434 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3429 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9385 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9562 -DE/DX = 0.0 ! ! A6 A(1,2,13) 121.7572 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.0463 -DE/DX = 0.0 ! ! A8 A(3,2,13) 87.4321 -DE/DX = 0.0 ! ! A9 A(8,2,13) 113.3646 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.889 -DE/DX = 0.0 ! ! A11 A(2,3,9) 89.6143 -DE/DX = 0.0 ! ! A12 A(2,3,16) 90.1056 -DE/DX = 0.0 ! ! A13 A(4,3,9) 120.9066 -DE/DX = 0.0 ! ! A14 A(4,3,16) 120.6417 -DE/DX = 0.0 ! ! A15 A(9,3,16) 114.1925 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.8834 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.9102 -DE/DX = 0.0 ! ! A18 A(3,4,15) 120.6467 -DE/DX = 0.0 ! ! A19 A(5,4,10) 89.6162 -DE/DX = 0.0 ! ! A20 A(5,4,15) 90.0811 -DE/DX = 0.0 ! ! A21 A(10,4,15) 114.1954 -DE/DX = 0.0 ! ! A22 A(4,5,6) 99.9287 -DE/DX = 0.0 ! ! A23 A(4,5,11) 102.0419 -DE/DX = 0.0 ! ! A24 A(4,5,14) 87.4216 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.9582 -DE/DX = 0.0 ! ! A26 A(6,5,14) 121.7615 -DE/DX = 0.0 ! ! A27 A(11,5,14) 113.368 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7091 -DE/DX = 0.0 ! ! A29 A(1,6,12) 118.3412 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.142 -DE/DX = 0.0 ! ! A31 A(3,9,13) 79.3747 -DE/DX = 0.0 ! ! A32 A(4,10,14) 79.3819 -DE/DX = 0.0 ! ! A33 A(2,13,9) 81.3179 -DE/DX = 0.0 ! ! A34 A(5,14,10) 81.3364 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6277 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.2481 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 33.5232 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 109.9078 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.7125 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -156.9413 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0086 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 169.7145 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -169.7286 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0056 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 52.0844 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 175.0269 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -70.7808 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 176.9302 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -60.1273 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 54.065 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) -69.7197 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) 53.2227 -DE/DX = 0.0 ! ! D19 D(13,2,3,16) 167.4151 -DE/DX = 0.0 ! ! D20 D(1,2,13,9) -122.7777 -DE/DX = 0.0 ! ! D21 D(3,2,13,9) -22.6744 -DE/DX = 0.0 ! ! D22 D(8,2,13,9) 79.3423 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.0117 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 102.0074 -DE/DX = 0.0 ! ! D25 D(2,3,4,15) -102.488 -DE/DX = 0.0 ! ! D26 D(9,3,4,5) -102.0305 -DE/DX = 0.0 ! ! D27 D(9,3,4,10) -0.0114 -DE/DX = 0.0 ! ! D28 D(9,3,4,15) 155.4932 -DE/DX = 0.0 ! ! D29 D(16,3,4,5) 102.4971 -DE/DX = 0.0 ! ! D30 D(16,3,4,10) -155.4838 -DE/DX = 0.0 ! ! D31 D(16,3,4,15) 0.0208 -DE/DX = 0.0 ! ! D32 D(2,3,9,13) -22.8507 -DE/DX = 0.0 ! ! D33 D(4,3,9,13) 90.2582 -DE/DX = 0.0 ! ! D34 D(16,3,9,13) -112.7932 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -52.0629 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -176.9056 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) 69.7432 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -175.0089 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 60.1484 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) -53.2027 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) 70.7957 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) -54.047 -DE/DX = 0.0 ! ! D43 D(15,4,5,14) -167.3981 -DE/DX = 0.0 ! ! D44 D(3,4,10,14) -90.2625 -DE/DX = 0.0 ! ! D45 D(5,4,10,14) 22.8417 -DE/DX = 0.0 ! ! D46 D(15,4,10,14) 112.7582 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 59.6217 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -109.9169 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 170.2306 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.692 -DE/DX = 0.0 ! ! D51 D(14,5,6,1) -33.5114 -DE/DX = 0.0 ! ! D52 D(14,5,6,12) 156.9501 -DE/DX = 0.0 ! ! D53 D(4,5,14,10) 22.6648 -DE/DX = 0.0 ! ! D54 D(6,5,14,10) 122.7503 -DE/DX = 0.0 ! ! D55 D(11,5,14,10) -79.3428 -DE/DX = 0.0 ! ! D56 D(3,9,13,2) 49.9156 -DE/DX = 0.0 ! ! D57 D(4,10,14,5) -49.9039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373009 -0.444477 -0.296802 2 6 0 -0.650857 -1.311770 0.496942 3 6 0 1.294464 -0.958019 -0.252061 4 6 0 1.562978 0.397314 -0.241470 5 6 0 -0.103432 1.454793 0.518393 6 6 0 -1.099023 0.939770 -0.286115 7 1 0 -2.043409 -0.833234 -1.062827 8 1 0 -0.746284 -2.383175 0.380483 9 1 0 1.699089 -1.611142 0.510944 10 1 0 2.183597 0.835376 0.530121 11 1 0 0.216980 2.483285 0.417960 12 1 0 -1.568484 1.565885 -1.044377 13 1 0 -0.276258 -1.016384 1.472067 14 1 0 0.127605 1.024553 1.487901 15 1 0 1.515812 0.976768 -1.155583 16 1 0 1.033002 -1.461900 -1.174755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379758 0.000000 3 C 2.716826 2.114337 0.000000 4 C 3.054782 2.892626 1.381716 0.000000 5 C 2.425612 2.820285 2.892988 2.114846 0.000000 6 C 1.411142 2.425585 3.054757 2.717075 1.379740 7 H 1.089662 2.145012 3.437195 3.898064 3.390993 8 H 2.147103 1.081932 2.568235 3.667510 3.893877 9 H 3.383984 2.368979 1.082805 2.149081 3.556557 10 H 3.869272 3.556046 2.149100 1.082783 2.369455 11 H 3.407453 3.893819 3.667762 2.568625 1.081917 12 H 2.153749 3.390960 3.897991 3.437481 2.144987 13 H 2.158434 1.085563 2.333066 2.884015 2.654446 14 H 2.755913 2.654508 2.884375 2.333334 1.085556 15 H 3.332076 3.558469 2.146800 1.083326 2.377531 16 H 2.755874 2.377497 1.083339 2.146759 3.558839 6 7 8 9 10 6 C 0.000000 7 H 2.153761 0.000000 8 H 3.407454 2.483545 0.000000 9 H 3.869351 4.133786 2.567665 0.000000 10 H 3.384188 4.815529 4.354959 2.494107 0.000000 11 H 2.147096 4.278012 4.961020 4.355414 2.568222 12 H 1.089668 2.445745 4.278004 4.815554 4.134102 13 H 2.755845 3.095490 1.811242 2.275850 3.219808 14 H 2.158457 3.830260 3.688179 3.220387 2.276012 15 H 2.755849 3.994091 4.331950 3.083534 1.818660 16 H 3.332151 3.141983 2.536409 1.818661 3.083496 11 12 13 14 15 11 H 0.000000 12 H 2.483533 0.000000 13 H 3.688104 3.830203 0.000000 14 H 1.811260 3.095512 2.080572 0.000000 15 H 2.536256 3.142023 3.753494 2.986203 0.000000 16 H 4.332103 3.994022 2.986355 3.753922 2.486077 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 -1.259585 -0.706794 -0.285029 2 6 0 -0.378088 -1.410398 0.509725 3 6 0 1.457008 -0.689555 -0.253968 4 6 0 1.455861 0.692161 -0.253926 5 6 0 -0.381093 1.409886 0.509648 6 6 0 -1.261007 0.704347 -0.285114 7 1 0 -1.845022 -1.224743 -1.044210 8 1 0 -0.263133 -2.480684 0.400864 9 1 0 1.985132 -1.245312 0.510679 10 1 0 1.982879 1.248794 0.510817 11 1 0 -0.268098 2.480333 0.400471 12 1 0 -1.847426 1.221000 -1.044430 13 1 0 -0.063491 -1.040149 1.480494 14 1 0 -0.065689 1.040422 1.480446 15 1 0 1.291941 1.244270 -1.171477 16 1 0 1.294328 -1.241805 -1.171671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995074 3.8661592 2.4557503 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95269 -0.92622 -0.80595 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58824 -0.53046 -0.51236 Alpha occ. eigenvalues -- -0.50174 -0.46233 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01734 0.03065 0.09827 0.18495 0.19367 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95269 -0.92622 -0.80595 -0.75185 1 1 C 1S 0.42077 -0.30386 0.28794 -0.26970 0.18315 2 1PX 0.08915 0.01592 0.08333 0.15009 -0.01584 3 1PY 0.06859 -0.06950 -0.20452 -0.20375 -0.12117 4 1PZ 0.05899 -0.01159 0.06470 0.17740 0.00877 5 2 C 1S 0.34942 -0.08911 0.47060 0.36863 0.04141 6 1PX -0.04159 0.11789 -0.05608 0.05858 -0.16482 7 1PY 0.09840 -0.03969 -0.01121 -0.08490 0.02292 8 1PZ -0.05785 0.03542 -0.05756 0.12107 -0.05060 9 3 C 1S 0.27708 0.50625 0.11908 -0.12787 -0.40900 10 1PX -0.04598 0.04476 -0.03279 -0.05733 -0.03726 11 1PY 0.06281 0.14402 -0.08529 -0.08324 0.27840 12 1PZ 0.01256 -0.00512 0.01095 0.06222 0.00323 13 4 C 1S 0.27703 0.50612 -0.11964 -0.12802 0.40900 14 1PX -0.04586 0.04500 0.03286 -0.05746 0.03671 15 1PY -0.06292 -0.14403 -0.08505 0.08303 0.27849 16 1PZ 0.01254 -0.00514 -0.01091 0.06219 -0.00319 17 5 C 1S 0.34932 -0.08960 -0.47056 0.36868 -0.04129 18 1PX -0.04139 0.11780 0.05599 0.05837 0.16474 19 1PY -0.09849 0.03994 -0.01109 0.08502 0.02325 20 1PZ -0.05784 0.03549 0.05756 0.12103 0.05070 21 6 C 1S 0.42074 -0.30413 -0.28773 -0.26962 -0.18322 22 1PX 0.08926 0.01569 -0.08293 0.14967 0.01616 23 1PY -0.06843 0.06934 -0.20476 0.20413 -0.12109 24 1PZ 0.05900 -0.01167 -0.06468 0.17740 -0.00865 25 7 H 1S 0.13872 -0.12354 0.13523 -0.18310 0.11905 26 8 H 1S 0.12148 -0.01618 0.22682 0.21650 -0.00735 27 9 H 1S 0.11322 0.21072 0.07922 -0.01896 -0.28972 28 10 H 1S 0.11318 0.21063 -0.07944 -0.01907 0.28973 29 11 H 1S 0.12144 -0.01640 -0.22681 0.21651 0.00741 30 12 H 1S 0.13871 -0.12366 -0.13514 -0.18306 -0.11913 31 13 H 1S 0.16154 -0.00772 0.17523 0.23629 -0.03383 32 14 H 1S 0.16149 -0.00791 -0.17524 0.23630 0.03395 33 15 H 1S 0.11891 0.19661 -0.08218 -0.05944 0.27196 34 16 H 1S 0.11893 0.19670 0.08194 -0.05938 -0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58824 -0.53046 -0.51236 1 1 C 1S 0.28062 -0.00135 0.02511 -0.01989 0.01973 2 1PX -0.07028 0.12986 -0.20767 -0.18688 0.14011 3 1PY -0.16675 0.29733 0.03781 0.28590 0.05554 4 1PZ -0.11745 0.23168 -0.13234 -0.15999 0.07082 5 2 C 1S -0.23978 -0.06014 -0.00929 -0.00421 -0.02881 6 1PX -0.14999 0.01500 0.08324 0.24081 -0.00978 7 1PY 0.11894 0.34628 -0.09857 -0.04790 0.04865 8 1PZ -0.25308 0.15533 0.15880 0.30691 -0.14796 9 3 C 1S 0.14376 -0.01024 -0.00302 -0.02074 -0.02210 10 1PX 0.03194 -0.00569 0.20021 -0.10952 0.11628 11 1PY -0.09359 0.09579 -0.04457 -0.19087 -0.56124 12 1PZ -0.04983 0.13620 0.42622 -0.22208 0.02972 13 4 C 1S -0.14374 -0.01033 -0.00303 -0.02074 -0.02207 14 1PX -0.03178 -0.00553 0.20013 -0.10989 0.11531 15 1PY -0.09368 -0.09586 0.04487 0.19070 0.56144 16 1PZ 0.04961 0.13621 0.42622 -0.22214 0.02989 17 5 C 1S 0.23982 -0.06006 -0.00919 -0.00423 -0.02873 18 1PX 0.14976 0.01570 0.08302 0.24070 -0.00982 19 1PY 0.11936 -0.34617 0.09878 0.04837 -0.04946 20 1PZ 0.25300 0.15546 0.15885 0.30694 -0.14769 21 6 C 1S -0.28062 -0.00141 0.02503 -0.01985 0.01983 22 1PX 0.07061 0.13047 -0.20753 -0.18629 0.14042 23 1PY -0.16652 -0.29708 -0.03830 -0.28628 -0.05526 24 1PZ 0.11743 0.23176 -0.13227 -0.15998 0.07115 25 7 H 1S 0.25966 -0.24389 0.13832 0.04718 -0.10223 26 8 H 1S -0.18736 -0.26318 0.05765 0.03527 -0.03361 27 9 H 1S 0.07759 0.02113 0.28220 -0.07452 0.25515 28 10 H 1S -0.07769 0.02109 0.28218 -0.07457 0.25523 29 11 H 1S 0.18743 -0.26312 0.05769 0.03521 -0.03415 30 12 H 1S -0.25962 -0.24396 0.13820 0.04722 -0.10241 31 13 H 1S -0.24396 0.14800 0.10460 0.23687 -0.10548 32 14 H 1S 0.24392 0.14806 0.10466 0.23690 -0.10513 33 15 H 1S -0.12465 -0.11914 -0.24208 0.19879 0.17004 34 16 H 1S 0.12477 -0.11907 -0.24207 0.19873 0.17011 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46233 -0.46104 -0.44020 -0.42924 1 1 C 1S 0.06368 -0.02321 -0.06557 -0.04699 0.02024 2 1PX 0.14294 0.28449 0.25097 0.04293 -0.14708 3 1PY 0.00433 0.18538 0.02553 -0.38694 0.00526 4 1PZ 0.20132 -0.27599 0.20690 -0.19854 -0.13754 5 2 C 1S 0.05070 0.00707 0.05269 -0.00572 -0.01049 6 1PX -0.08806 0.31306 -0.11401 0.07398 0.10583 7 1PY 0.48457 -0.04615 -0.01151 0.33002 0.05695 8 1PZ 0.11749 -0.22652 -0.29464 0.03731 0.23671 9 3 C 1S 0.02239 -0.01001 0.00109 -0.00353 -0.00031 10 1PX 0.00032 -0.30349 -0.11887 -0.16837 -0.15854 11 1PY -0.00402 0.03374 -0.00191 -0.10893 0.00083 12 1PZ 0.04550 0.18934 -0.26983 0.04932 -0.37590 13 4 C 1S -0.02245 -0.01001 -0.00107 -0.00356 0.00030 14 1PX -0.00031 -0.30319 0.11932 -0.16853 0.15838 15 1PY -0.00312 -0.03427 -0.00172 0.10864 0.00110 16 1PZ -0.04532 0.18958 0.26959 0.04924 0.37593 17 5 C 1S -0.05075 0.00700 -0.05268 -0.00573 0.01051 18 1PX 0.08731 0.31302 0.11355 0.07450 -0.10576 19 1PY 0.48469 0.04642 -0.01130 -0.32983 0.05670 20 1PZ -0.11792 -0.22581 0.29505 0.03745 -0.23676 21 6 C 1S -0.06367 -0.02305 0.06558 -0.04699 -0.02027 22 1PX -0.14254 0.28455 -0.25143 0.04214 0.14715 23 1PY 0.00378 -0.18480 0.02530 0.38700 0.00550 24 1PZ -0.20144 -0.27610 -0.20658 -0.19851 0.13740 25 7 H 1S -0.12704 -0.05471 -0.27259 0.22245 0.16181 26 8 H 1S -0.34735 0.08514 0.05376 -0.26970 -0.06250 27 9 H 1S 0.03519 -0.02515 -0.20534 0.00890 -0.28245 28 10 H 1S -0.03479 -0.02488 0.20537 0.00888 0.28241 29 11 H 1S 0.34736 0.08485 -0.05390 -0.26967 0.06254 30 12 H 1S 0.12686 -0.05435 0.27271 0.22242 -0.16181 31 13 H 1S 0.18658 -0.09156 -0.20043 0.15845 0.18447 32 14 H 1S -0.18678 -0.09102 0.20063 0.15847 -0.18443 33 15 H 1S 0.02450 -0.09170 -0.19964 0.03138 -0.27953 34 16 H 1S -0.02429 -0.09158 0.19973 0.03131 0.27955 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32532 0.01734 0.03065 0.09827 1 1 C 1S -0.00057 -0.00642 0.00428 -0.01684 0.05378 2 1PX -0.20189 0.34461 -0.22937 0.34332 -0.30363 3 1PY -0.03526 0.02276 -0.04766 0.00959 -0.00318 4 1PZ 0.25010 -0.30005 0.20944 -0.29221 0.29848 5 2 C 1S -0.05703 0.04522 0.08135 0.01838 0.04933 6 1PX -0.46726 0.04124 0.47965 -0.02928 0.34802 7 1PY -0.16021 0.04031 0.14530 0.00669 0.09871 8 1PZ 0.26473 0.03908 -0.28351 0.02089 -0.17987 9 3 C 1S 0.02450 -0.07552 -0.04528 -0.07029 -0.05858 10 1PX 0.22435 0.47418 0.21318 0.48738 0.34860 11 1PY -0.02115 0.10077 0.04223 0.07087 0.05674 12 1PZ -0.11130 -0.18417 -0.09046 -0.19702 -0.14647 13 4 C 1S -0.02649 -0.07477 -0.04553 0.07003 0.05849 14 1PX -0.21186 0.48016 0.21532 -0.48671 -0.34853 15 1PY -0.02418 -0.09932 -0.04212 0.06980 0.05606 16 1PZ 0.10651 -0.18711 -0.09130 0.19672 0.14642 17 5 C 1S 0.05813 0.04368 0.08135 -0.01806 -0.04924 18 1PX 0.46867 0.02905 0.47999 0.03115 -0.34798 19 1PY -0.16042 -0.03605 -0.14449 0.00617 0.09801 20 1PZ -0.26362 0.04599 -0.28345 -0.02202 0.17972 21 6 C 1S 0.00039 -0.00642 0.00424 0.01685 -0.05375 22 1PX 0.21108 0.33921 -0.22831 -0.34422 0.30364 23 1PY -0.03539 -0.02117 0.04718 0.00911 -0.00258 24 1PZ -0.25799 -0.29329 0.20843 0.29295 -0.29837 25 7 H 1S -0.05368 0.00734 0.03355 0.01108 -0.00101 26 8 H 1S 0.04126 -0.00920 -0.00709 0.00187 0.02134 27 9 H 1S 0.05215 -0.01076 -0.04867 0.04300 -0.00079 28 10 H 1S -0.05236 -0.00940 -0.04846 -0.04317 0.00074 29 11 H 1S -0.04151 -0.00815 -0.00704 -0.00186 -0.02136 30 12 H 1S 0.05390 0.00592 0.03361 -0.01096 0.00105 31 13 H 1S -0.00534 0.09714 -0.01219 0.07277 -0.01737 32 14 H 1S 0.00793 0.09692 -0.01191 -0.07278 0.01738 33 15 H 1S -0.07595 -0.02250 -0.04267 -0.03136 -0.00199 34 16 H 1S 0.07535 -0.02448 -0.04280 0.03124 0.00199 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19367 0.20970 0.21009 0.21630 1 1 C 1S 0.14338 0.07221 -0.00629 0.02402 0.24202 2 1PX -0.05787 0.29677 -0.00659 0.00118 0.07246 3 1PY 0.56921 -0.06179 -0.03703 -0.01714 -0.15051 4 1PZ -0.04750 0.29517 0.00632 0.00456 0.06968 5 2 C 1S 0.03957 -0.14400 -0.02918 -0.01858 -0.14520 6 1PX -0.13045 0.22026 0.00105 0.00924 0.10995 7 1PY 0.22578 -0.08895 0.00200 -0.03982 -0.40394 8 1PZ -0.02711 0.31200 -0.00550 -0.01825 -0.07994 9 3 C 1S 0.01085 0.00309 0.20511 -0.02508 -0.01610 10 1PX -0.00030 -0.01144 -0.06889 -0.17209 0.00040 11 1PY 0.02358 -0.00183 0.62747 0.02060 0.01625 12 1PZ 0.00050 -0.00452 0.02584 -0.39947 0.04755 13 4 C 1S -0.01086 0.00307 -0.20525 -0.02464 -0.01616 14 1PX 0.00027 -0.01142 0.06748 -0.17211 0.00047 15 1PY 0.02358 0.00187 0.62749 -0.02196 -0.01604 16 1PZ -0.00051 -0.00453 -0.02648 -0.39924 0.04751 17 5 C 1S -0.03949 -0.14397 0.02914 -0.01859 -0.14524 18 1PX 0.12988 0.22007 -0.00107 0.00913 0.10920 19 1PY 0.22590 0.08957 0.00190 0.03982 0.40407 20 1PZ 0.02691 0.31192 0.00544 -0.01826 -0.07993 21 6 C 1S -0.14346 0.07209 0.00626 0.02397 0.24198 22 1PX 0.05654 0.29655 0.00662 0.00113 0.07213 23 1PY 0.56928 0.06269 -0.03703 0.01720 0.15086 24 1PZ 0.04728 0.29522 -0.00634 0.00456 0.06967 25 7 H 1S 0.11067 0.31074 -0.01448 -0.02069 -0.16609 26 8 H 1S 0.24693 0.04564 0.02664 -0.02817 -0.29843 27 9 H 1S 0.00911 0.00537 0.16582 0.41233 -0.02785 28 10 H 1S -0.00909 0.00536 -0.16500 0.41242 -0.02790 29 11 H 1S -0.24687 0.04546 -0.02651 -0.02812 -0.29835 30 12 H 1S -0.11079 0.31070 0.01446 -0.02069 -0.16615 31 13 H 1S -0.07509 -0.20598 0.01948 0.03849 0.28598 32 14 H 1S 0.07516 -0.20588 -0.01945 0.03849 0.28592 33 15 H 1S -0.00331 -0.00745 -0.16700 -0.36565 0.06306 34 16 H 1S 0.00330 -0.00742 0.16645 -0.36602 0.06314 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.35208 0.34042 -0.00623 0.07387 -0.15094 2 1PX 0.24877 -0.13145 -0.05840 -0.04236 -0.07846 3 1PY -0.03093 0.05513 0.03329 -0.00459 -0.28483 4 1PZ 0.17390 -0.15557 -0.08061 -0.07023 -0.10187 5 2 C 1S -0.21324 -0.16703 0.39978 0.00831 -0.18659 6 1PX 0.23198 -0.01900 0.04588 -0.01071 -0.05115 7 1PY -0.03837 -0.11589 -0.14261 -0.01562 0.36975 8 1PZ 0.34154 -0.15108 0.14485 0.01121 0.00807 9 3 C 1S -0.00716 -0.08887 0.09926 0.47087 -0.02641 10 1PX -0.01919 -0.03851 0.02265 0.13216 0.00510 11 1PY -0.00767 -0.02370 -0.06782 0.03113 -0.04033 12 1PZ 0.00279 -0.01451 -0.01957 0.06244 0.02921 13 4 C 1S 0.00715 0.08882 0.09916 -0.47065 0.02661 14 1PX 0.01920 0.03854 0.02245 -0.13214 -0.00500 15 1PY -0.00765 -0.02367 0.06804 0.03106 -0.04017 16 1PZ -0.00276 0.01458 -0.01958 -0.06258 -0.02925 17 5 C 1S 0.21323 0.16690 0.39968 -0.00850 0.18660 18 1PX -0.23185 0.01919 0.04564 0.01069 0.05079 19 1PY -0.03892 -0.11588 0.14243 -0.01560 0.36973 20 1PZ -0.34158 0.15097 0.14481 -0.01126 -0.00760 21 6 C 1S -0.35199 -0.34053 -0.00651 -0.07385 0.15168 22 1PX -0.24876 0.13138 -0.05829 0.04241 0.07883 23 1PY -0.03140 0.05535 -0.03320 -0.00448 -0.28409 24 1PZ -0.17401 0.15565 -0.08055 0.07027 0.10159 25 7 H 1S -0.04810 -0.39976 -0.05181 -0.11404 -0.11089 26 8 H 1S 0.14853 -0.00134 -0.38444 -0.00032 0.43430 27 9 H 1S 0.00310 0.07164 -0.07828 -0.40792 -0.02361 28 10 H 1S -0.00312 -0.07164 -0.07825 0.40780 0.02343 29 11 H 1S -0.14852 0.00146 -0.38415 0.00045 -0.43419 30 12 H 1S 0.04790 0.39992 -0.05165 0.11407 0.10991 31 13 H 1S -0.20163 0.31411 -0.32129 0.00307 0.02445 32 14 H 1S 0.20167 -0.31396 -0.32134 -0.00290 -0.02494 33 15 H 1S -0.00442 -0.03583 -0.10353 0.25266 -0.01885 34 16 H 1S 0.00446 0.03593 -0.10348 -0.25299 0.01864 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29838 0.01274 0.01742 0.06275 2 1PX 0.06775 0.01008 -0.03861 -0.19788 3 1PY 0.24319 0.02367 -0.01504 -0.05227 4 1PZ 0.12820 0.01384 -0.02877 -0.26133 5 2 C 1S 0.09213 -0.00066 0.10185 0.31164 6 1PX -0.12645 0.00489 0.04609 0.02321 7 1PY -0.14295 -0.02433 0.01136 0.08960 8 1PZ -0.22870 -0.01018 0.05687 0.17359 9 3 C 1S -0.04490 -0.10954 -0.35859 -0.06465 10 1PX -0.00378 0.16356 -0.05335 0.01035 11 1PY 0.03303 -0.00402 0.27286 0.01609 12 1PZ 0.00750 0.45132 0.04544 -0.00120 13 4 C 1S -0.04489 0.10619 -0.35986 0.06482 14 1PX -0.00373 -0.16414 -0.05137 -0.01036 15 1PY -0.03311 -0.00681 -0.27304 0.01620 16 1PZ 0.00740 -0.45100 0.04953 0.00118 17 5 C 1S 0.09255 0.00156 0.10167 -0.31177 18 1PX -0.12666 -0.00442 0.04616 -0.02345 19 1PY 0.14351 -0.02448 -0.01095 0.08955 20 1PZ -0.22890 0.01070 0.05670 -0.17366 21 6 C 1S -0.29803 -0.01257 0.01749 -0.06273 22 1PX 0.06832 -0.01049 -0.03838 0.19799 23 1PY -0.24370 0.02379 0.01468 -0.05182 24 1PZ 0.12838 -0.01411 -0.02845 0.26138 25 7 H 1S 0.39635 0.01068 -0.05134 -0.28375 26 8 H 1S -0.19863 -0.02470 -0.06169 -0.10418 27 9 H 1S 0.04063 -0.26926 0.33258 0.05585 28 10 H 1S 0.04072 0.27249 0.33038 -0.05600 29 11 H 1S -0.19965 0.02419 -0.06191 0.10426 30 12 H 1S 0.39650 -0.01115 -0.05100 0.28375 31 13 H 1S 0.17202 0.01535 -0.12840 -0.38428 32 14 H 1S 0.17212 -0.01652 -0.12806 0.38444 33 15 H 1S 0.04541 -0.42475 0.37628 -0.05668 34 16 H 1S 0.04545 0.42810 0.37212 0.05651 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX -0.05278 1.00950 3 1PY -0.02906 0.02695 0.99315 4 1PZ -0.03458 0.00519 0.02303 1.05073 5 2 C 1S 0.29851 0.36443 -0.23838 0.25170 1.12396 6 1PX -0.33438 0.19549 0.30695 -0.62768 0.03124 7 1PY 0.25568 0.34444 -0.06571 0.12696 -0.03044 8 1PZ -0.27034 -0.51662 0.18017 0.07665 0.03543 9 3 C 1S -0.00180 -0.02101 -0.00432 0.02366 0.01381 10 1PX 0.00222 -0.00772 0.00048 0.01327 -0.13469 11 1PY 0.00068 0.02386 0.00602 -0.02094 -0.01960 12 1PZ 0.00571 -0.00273 -0.00785 0.00325 0.04811 13 4 C 1S -0.00625 -0.03936 -0.00585 0.02951 -0.00427 14 1PX 0.01329 0.21633 0.02351 -0.17268 0.03245 15 1PY -0.00011 -0.02914 -0.00580 0.02449 -0.00089 16 1PZ -0.00547 -0.08630 -0.01121 0.06742 -0.01397 17 5 C 1S -0.00277 0.00710 -0.00747 -0.01580 -0.03377 18 1PX 0.00241 0.00218 0.02566 0.02082 -0.04147 19 1PY 0.01311 -0.01878 0.01552 0.00114 0.02945 20 1PZ -0.00891 0.01477 0.00070 -0.01489 0.01852 21 6 C 1S 0.28489 -0.01715 0.48754 0.03089 -0.00277 22 1PX -0.01617 0.36998 -0.01258 -0.24257 0.00709 23 1PY -0.48756 0.01461 -0.64805 -0.01668 0.00748 24 1PZ 0.03097 -0.24256 0.01632 0.31153 -0.01580 25 7 H 1S 0.56721 -0.42500 -0.38053 -0.56418 -0.01269 26 8 H 1S -0.01342 -0.01604 0.00249 -0.00266 0.55284 27 9 H 1S 0.00803 -0.03163 -0.00800 0.03356 -0.00043 28 10 H 1S 0.00203 0.00866 0.00213 -0.00720 0.00898 29 11 H 1S 0.04892 -0.00316 0.06705 0.00972 0.01343 30 12 H 1S -0.01954 0.00771 -0.01994 -0.01002 0.03980 31 13 H 1S 0.00168 -0.02996 0.00603 0.00072 0.55215 32 14 H 1S -0.01653 0.03886 -0.01703 -0.03442 0.00452 33 15 H 1S 0.00161 0.00248 -0.00098 -0.00104 0.00883 34 16 H 1S 0.00071 -0.02825 -0.00432 0.02079 0.00664 6 7 8 9 10 6 1PX 0.98513 7 1PY 0.00281 1.08814 8 1PZ 0.02434 0.04795 1.07115 9 3 C 1S 0.10913 0.04846 -0.06677 1.11898 10 1PX -0.39981 -0.14964 0.22202 0.01115 1.02284 11 1PY -0.08624 -0.01760 0.05015 -0.05835 -0.00966 12 1PZ 0.17381 0.05822 -0.09422 -0.00606 0.03903 13 4 C 1S 0.00869 -0.00407 -0.01254 0.30560 -0.07438 14 1PX 0.00860 0.00735 0.01817 -0.07363 0.66150 15 1PY 0.02249 0.01022 -0.01453 -0.49437 -0.05069 16 1PZ -0.00301 -0.00280 -0.00978 0.03031 -0.22453 17 5 C 1S -0.04135 -0.02951 0.01850 -0.00427 0.03243 18 1PX -0.22927 -0.07258 0.12794 0.00869 0.00869 19 1PY 0.07209 0.02701 -0.04451 0.00408 -0.00736 20 1PZ 0.12780 0.04473 -0.11499 -0.01254 0.01812 21 6 C 1S 0.00243 -0.01311 -0.00891 -0.00625 0.01328 22 1PX 0.00220 0.01876 0.01476 -0.03939 0.21618 23 1PY -0.02569 0.01550 -0.00066 0.00577 -0.02306 24 1PZ 0.02082 -0.00110 -0.01488 0.02952 -0.17248 25 7 H 1S 0.01421 -0.00700 0.02011 0.00422 -0.02533 26 8 H 1S 0.07374 -0.80666 -0.10562 -0.00498 0.00256 27 9 H 1S 0.02490 0.00042 -0.01251 0.55470 0.38426 28 10 H 1S 0.03439 0.01423 -0.02080 -0.00972 0.01903 29 11 H 1S 0.01321 0.00997 -0.00217 0.00902 0.00543 30 12 H 1S -0.05918 0.02659 -0.01999 0.00346 -0.00329 31 13 H 1S 0.24612 0.30672 0.70787 0.00529 -0.02219 32 14 H 1S 0.00084 0.01641 0.00241 -0.00852 0.05380 33 15 H 1S 0.03340 0.01346 -0.01841 -0.00745 0.01685 34 16 H 1S 0.01383 0.00272 -0.01075 0.55441 -0.14371 11 12 13 14 15 11 1PY 1.02273 12 1PZ 0.00818 1.11572 13 4 C 1S 0.49426 0.03030 1.11899 14 1PX 0.05297 -0.22452 0.01107 1.02283 15 1PY -0.64641 0.01983 0.05838 0.00964 1.02277 16 1PZ -0.02030 0.19341 -0.00606 0.03901 -0.00811 17 5 C 1S 0.00095 -0.01396 0.01375 -0.13459 0.01932 18 1PX -0.02249 -0.00302 0.10910 -0.40023 0.08550 19 1PY 0.01016 0.00280 -0.04821 0.14892 -0.01717 20 1PZ 0.01456 -0.00978 -0.06667 0.22202 -0.04970 21 6 C 1S 0.00013 -0.00547 -0.00181 0.00221 -0.00068 22 1PX 0.02954 -0.08625 -0.02101 -0.00765 -0.02389 23 1PY -0.00579 0.01103 0.00428 -0.00052 0.00597 24 1PZ -0.02479 0.06735 0.02364 0.01321 0.02095 25 7 H 1S -0.00145 0.00861 0.00346 -0.00329 0.00007 26 8 H 1S -0.00107 -0.00025 0.00904 0.00548 -0.01367 27 9 H 1S -0.39832 0.59510 -0.00971 0.01903 0.01502 28 10 H 1S -0.01499 -0.01897 0.55473 0.38346 0.39896 29 11 H 1S 0.01366 -0.00214 -0.00498 0.00256 0.00107 30 12 H 1S -0.00007 0.00160 0.00422 -0.02534 0.00141 31 13 H 1S 0.00134 0.01230 -0.00852 0.05385 -0.00729 32 14 H 1S 0.00739 -0.01922 0.00530 -0.02220 -0.00137 33 15 H 1S -0.01200 0.00265 0.55442 -0.14454 0.39638 34 16 H 1S -0.39655 -0.69527 -0.00745 0.01686 0.01202 16 17 18 19 20 16 1PZ 1.11574 17 5 C 1S 0.04806 1.12397 18 1PX 0.17390 0.03117 0.98519 19 1PY -0.05788 0.03051 -0.00302 1.08812 20 1PZ -0.09421 0.03544 0.02440 -0.04790 1.07119 21 6 C 1S 0.00571 0.29853 -0.33381 -0.25642 -0.27035 22 1PX -0.00274 0.36386 0.19702 -0.34403 -0.51624 23 1PY 0.00784 0.23918 -0.30648 -0.06708 -0.18123 24 1PZ 0.00324 0.25177 -0.62738 -0.12822 0.07662 25 7 H 1S 0.00160 0.03981 -0.05910 -0.02672 -0.02000 26 8 H 1S -0.00215 0.01343 0.01324 -0.00996 -0.00218 27 9 H 1S -0.01898 0.00898 0.03445 -0.01417 -0.02080 28 10 H 1S 0.59518 -0.00044 0.02488 -0.00038 -0.01250 29 11 H 1S -0.00025 0.55286 0.07223 0.80676 -0.10583 30 12 H 1S 0.00862 -0.01270 0.01419 0.00703 0.02011 31 13 H 1S -0.01924 0.00453 0.00089 -0.01641 0.00241 32 14 H 1S 0.01231 0.55216 0.24677 -0.30611 0.70790 33 15 H 1S -0.69518 0.00665 0.01387 -0.00270 -0.01078 34 16 H 1S 0.00263 0.00883 0.03344 -0.01340 -0.01841 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX -0.05282 1.00959 23 1PY 0.02894 -0.02691 0.99303 24 1PZ -0.03460 0.00526 -0.02302 1.05069 25 7 H 1S -0.01954 0.00767 0.01996 -0.01002 0.86250 26 8 H 1S 0.04892 -0.00301 -0.06705 0.00971 -0.01991 27 9 H 1S 0.00203 0.00867 -0.00211 -0.00720 0.00014 28 10 H 1S 0.00802 -0.03162 0.00793 0.03351 0.00247 29 11 H 1S -0.01342 -0.01601 -0.00253 -0.00268 -0.01274 30 12 H 1S 0.56720 -0.42572 0.37959 -0.56428 -0.01510 31 13 H 1S -0.01653 0.03883 0.01711 -0.03442 0.07757 32 14 H 1S 0.00168 -0.02994 -0.00609 0.00071 0.00759 33 15 H 1S 0.00072 -0.02823 0.00427 0.02077 0.00308 34 16 H 1S 0.00161 0.00249 0.00099 -0.00105 0.00669 26 27 28 29 30 26 8 H 1S 0.86535 27 9 H 1S 0.00681 0.86255 28 10 H 1S -0.00197 -0.02606 0.86255 29 11 H 1S 0.00219 -0.00197 0.00681 0.86534 30 12 H 1S -0.01274 0.00248 0.00014 -0.01992 0.86250 31 13 H 1S -0.00634 0.00605 0.00585 0.00060 0.00760 32 14 H 1S 0.00060 0.00584 0.00607 -0.00634 0.07758 33 15 H 1S -0.00233 0.07692 -0.01056 0.00619 0.00669 34 16 H 1S 0.00618 -0.01056 0.07692 -0.00233 0.00308 31 32 33 34 31 13 H 1S 0.85080 32 14 H 1S 0.04883 0.85080 33 15 H 1S 0.00253 0.00107 0.85616 34 16 H 1S 0.00108 0.00253 -0.02618 0.85617 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.00000 1.00950 3 1PY 0.00000 0.00000 0.99315 4 1PZ 0.00000 0.00000 0.00000 1.05073 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12396 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98513 7 1PY 0.00000 1.08814 8 1PZ 0.00000 0.00000 1.07115 9 3 C 1S 0.00000 0.00000 0.00000 1.11898 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02273 12 1PZ 0.00000 1.11572 13 4 C 1S 0.00000 0.00000 1.11899 14 1PX 0.00000 0.00000 0.00000 1.02283 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11574 17 5 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07119 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.00000 1.00959 23 1PY 0.00000 0.00000 0.99303 24 1PZ 0.00000 0.00000 0.00000 1.05069 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86535 27 9 H 1S 0.00000 0.86255 28 10 H 1S 0.00000 0.00000 0.86255 29 11 H 1S 0.00000 0.00000 0.00000 0.86534 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85080 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.85616 34 16 H 1S 0.00000 0.00000 0.00000 0.85617 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00950 3 1PY 0.99315 4 1PZ 1.05073 5 2 C 1S 1.12396 6 1PX 0.98513 7 1PY 1.08814 8 1PZ 1.07115 9 3 C 1S 1.11898 10 1PX 1.02284 11 1PY 1.02273 12 1PZ 1.11572 13 4 C 1S 1.11899 14 1PX 1.02283 15 1PY 1.02277 16 1PZ 1.11574 17 5 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08812 20 1PZ 1.07119 21 6 C 1S 1.10057 22 1PX 1.00959 23 1PY 0.99303 24 1PZ 1.05069 25 7 H 1S 0.86250 26 8 H 1S 0.86535 27 9 H 1S 0.86255 28 10 H 1S 0.86255 29 11 H 1S 0.86534 30 12 H 1S 0.86250 31 13 H 1S 0.85080 32 14 H 1S 0.85080 33 15 H 1S 0.85616 34 16 H 1S 0.85617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153949 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268385 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280268 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280334 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268461 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153880 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865351 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862550 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862551 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865344 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862501 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850804 0.000000 0.000000 0.000000 14 H 0.000000 0.850800 0.000000 0.000000 15 H 0.000000 0.000000 0.856160 0.000000 16 H 0.000000 0.000000 0.000000 0.856167 Mulliken charges: 1 1 C -0.153949 2 C -0.268385 3 C -0.280268 4 C -0.280334 5 C -0.268461 6 C -0.153880 7 H 0.137505 8 H 0.134649 9 H 0.137450 10 H 0.137449 11 H 0.134656 12 H 0.137499 13 H 0.149196 14 H 0.149200 15 H 0.143840 16 H 0.143833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016444 2 C 0.015460 3 C 0.001015 4 C 0.000955 5 C 0.015395 6 C -0.016381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5325 Y= 0.0002 Z= 0.1473 Tot= 0.5525 N-N= 1.440478372697D+02 E-N=-2.461455956489D+02 KE=-2.102715470125D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075213 2 O -0.952688 -0.971451 3 O -0.926215 -0.941264 4 O -0.805955 -0.818320 5 O -0.751852 -0.777575 6 O -0.656485 -0.680199 7 O -0.619262 -0.613092 8 O -0.588243 -0.586475 9 O -0.530461 -0.499585 10 O -0.512358 -0.489820 11 O -0.501737 -0.505149 12 O -0.462327 -0.453852 13 O -0.461039 -0.480571 14 O -0.440195 -0.447692 15 O -0.429242 -0.457712 16 O -0.327555 -0.360875 17 O -0.325323 -0.354734 18 V 0.017345 -0.260059 19 V 0.030653 -0.254573 20 V 0.098273 -0.218327 21 V 0.184947 -0.168035 22 V 0.193665 -0.188130 23 V 0.209704 -0.151697 24 V 0.210087 -0.237074 25 V 0.216299 -0.211586 26 V 0.218237 -0.178868 27 V 0.224922 -0.243729 28 V 0.229020 -0.244550 29 V 0.234961 -0.245838 30 V 0.238255 -0.189020 31 V 0.239732 -0.207080 32 V 0.244448 -0.201758 33 V 0.244618 -0.228605 34 V 0.249281 -0.209635 Total kinetic energy from orbitals=-2.102715470125D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C6H10|OHC15|23-Jan-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-1.373009091,-0.4 444765147,-0.2968018356|C,-0.6508569189,-1.3117703222,0.4969417174|C,1 .2944642638,-0.9580193011,-0.2520610136|C,1.562977517,0.397313898,-0.2 414699361|C,-0.1034321923,1.454793458,0.5183925089|C,-1.0990225927,0.9 397697208,-0.2861148637|H,-2.0434092572,-0.8332335681,-1.062826967|H,- 0.7462837945,-2.383175121,0.380482854|H,1.6990886365,-1.6111421407,0.5 109438777|H,2.1835966223,0.8353763066,0.5301208722|H,0.2169797144,2.48 32850402,0.4179598685|H,-1.5684843393,1.5658854715,-1.0443774407|H,-0. 2762584585,-1.0163839206,1.4720673671|H,0.1276052272,1.0245529344,1.48 79012492|H,1.5158118494,0.9767682986,-1.1555830645|H,1.0330018137,-1.4 619002397,-1.1747551937||Version=EM64W-G09RevD.01|State=1-A|HF=0.11286 02|RMSD=7.821e-009|RMSF=3.845e-005|Dipole=0.2051009,-0.0412001,0.05899 53|PG=C01 [X(C6H10)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:09:21 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\TST_PM6_OPT_Jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.373009091,-0.4444765147,-0.2968018356 C,0,-0.6508569189,-1.3117703222,0.4969417174 C,0,1.2944642638,-0.9580193011,-0.2520610136 C,0,1.562977517,0.397313898,-0.2414699361 C,0,-0.1034321923,1.454793458,0.5183925089 C,0,-1.0990225927,0.9397697208,-0.2861148637 H,0,-2.0434092572,-0.8332335681,-1.062826967 H,0,-0.7462837945,-2.383175121,0.380482854 H,0,1.6990886365,-1.6111421407,0.5109438777 H,0,2.1835966223,0.8353763066,0.5301208722 H,0,0.2169797144,2.4832850402,0.4179598685 H,0,-1.5684843393,1.5658854715,-1.0443774407 H,0,-0.2762584585,-1.0163839206,1.4720673671 H,0,0.1276052272,1.0245529344,1.4879012492 H,0,1.5158118494,0.9767682986,-1.1555830645 H,0,1.0330018137,-1.4619002397,-1.1747551937 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(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1143 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3817 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0828 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0833 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.1148 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3797 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(9,13) 2.2758 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.276 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7055 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1434 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.3429 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.9385 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9562 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 121.7572 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.0463 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 87.4321 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 113.3646 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.889 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 89.6143 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 90.1056 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 120.9066 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 120.6417 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 114.1925 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.8834 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.9102 calculate D2E/DX2 analytically ! ! A18 A(3,4,15) 120.6467 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 89.6162 calculate D2E/DX2 analytically ! ! A20 A(5,4,15) 90.0811 calculate D2E/DX2 analytically ! ! A21 A(10,4,15) 114.1954 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 99.9287 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 102.0419 calculate D2E/DX2 analytically ! ! A24 A(4,5,14) 87.4216 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.9582 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 121.7615 calculate D2E/DX2 analytically ! ! A27 A(11,5,14) 113.368 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.7091 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 118.3412 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.142 calculate D2E/DX2 analytically ! ! A31 A(3,9,13) 79.3747 calculate D2E/DX2 analytically ! ! A32 A(4,10,14) 79.3819 calculate D2E/DX2 analytically ! ! A33 A(2,13,9) 81.3179 calculate D2E/DX2 analytically ! ! A34 A(5,14,10) 81.3364 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.6277 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.2481 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 33.5232 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 109.9078 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.7125 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -156.9413 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0086 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 169.7145 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -169.7286 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0056 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 52.0844 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 175.0269 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -70.7808 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 176.9302 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -60.1273 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 54.065 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) -69.7197 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) 53.2227 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,16) 167.4151 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,9) -122.7777 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,9) -22.6744 calculate D2E/DX2 analytically ! ! D22 D(8,2,13,9) 79.3423 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.0117 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 102.0074 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,15) -102.488 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,5) -102.0305 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,10) -0.0114 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,15) 155.4932 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,5) 102.4971 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,10) -155.4838 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,15) 0.0208 calculate D2E/DX2 analytically ! ! D32 D(2,3,9,13) -22.8507 calculate D2E/DX2 analytically ! ! D33 D(4,3,9,13) 90.2582 calculate D2E/DX2 analytically ! ! D34 D(16,3,9,13) -112.7932 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -52.0629 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -176.9056 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) 69.7432 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -175.0089 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 60.1484 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) -53.2027 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,6) 70.7957 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,11) -54.047 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,14) -167.3981 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,14) -90.2625 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,14) 22.8417 calculate D2E/DX2 analytically ! ! D46 D(15,4,10,14) 112.7582 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 59.6217 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -109.9169 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 170.2306 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 0.692 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,1) -33.5114 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,12) 156.9501 calculate D2E/DX2 analytically ! ! D53 D(4,5,14,10) 22.6648 calculate D2E/DX2 analytically ! ! D54 D(6,5,14,10) 122.7503 calculate D2E/DX2 analytically ! ! D55 D(11,5,14,10) -79.3428 calculate D2E/DX2 analytically ! ! D56 D(3,9,13,2) 49.9156 calculate D2E/DX2 analytically ! ! D57 D(4,10,14,5) -49.9039 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 -1.373009 -0.444477 -0.296802 2 6 0 -0.650857 -1.311770 0.496942 3 6 0 1.294464 -0.958019 -0.252061 4 6 0 1.562978 0.397314 -0.241470 5 6 0 -0.103432 1.454793 0.518393 6 6 0 -1.099023 0.939770 -0.286115 7 1 0 -2.043409 -0.833234 -1.062827 8 1 0 -0.746284 -2.383175 0.380483 9 1 0 1.699089 -1.611142 0.510944 10 1 0 2.183597 0.835376 0.530121 11 1 0 0.216980 2.483285 0.417960 12 1 0 -1.568484 1.565885 -1.044377 13 1 0 -0.276258 -1.016384 1.472067 14 1 0 0.127605 1.024553 1.487901 15 1 0 1.515812 0.976768 -1.155583 16 1 0 1.033002 -1.461900 -1.174755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379758 0.000000 3 C 2.716826 2.114337 0.000000 4 C 3.054782 2.892626 1.381716 0.000000 5 C 2.425612 2.820285 2.892988 2.114846 0.000000 6 C 1.411142 2.425585 3.054757 2.717075 1.379740 7 H 1.089662 2.145012 3.437195 3.898064 3.390993 8 H 2.147103 1.081932 2.568235 3.667510 3.893877 9 H 3.383984 2.368979 1.082805 2.149081 3.556557 10 H 3.869272 3.556046 2.149100 1.082783 2.369455 11 H 3.407453 3.893819 3.667762 2.568625 1.081917 12 H 2.153749 3.390960 3.897991 3.437481 2.144987 13 H 2.158434 1.085563 2.333066 2.884015 2.654446 14 H 2.755913 2.654508 2.884375 2.333334 1.085556 15 H 3.332076 3.558469 2.146800 1.083326 2.377531 16 H 2.755874 2.377497 1.083339 2.146759 3.558839 6 7 8 9 10 6 C 0.000000 7 H 2.153761 0.000000 8 H 3.407454 2.483545 0.000000 9 H 3.869351 4.133786 2.567665 0.000000 10 H 3.384188 4.815529 4.354959 2.494107 0.000000 11 H 2.147096 4.278012 4.961020 4.355414 2.568222 12 H 1.089668 2.445745 4.278004 4.815554 4.134102 13 H 2.755845 3.095490 1.811242 2.275850 3.219808 14 H 2.158457 3.830260 3.688179 3.220387 2.276012 15 H 2.755849 3.994091 4.331950 3.083534 1.818660 16 H 3.332151 3.141983 2.536409 1.818661 3.083496 11 12 13 14 15 11 H 0.000000 12 H 2.483533 0.000000 13 H 3.688104 3.830203 0.000000 14 H 1.811260 3.095512 2.080572 0.000000 15 H 2.536256 3.142023 3.753494 2.986203 0.000000 16 H 4.332103 3.994022 2.986355 3.753922 2.486077 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 -1.259585 -0.706794 -0.285029 2 6 0 -0.378088 -1.410398 0.509725 3 6 0 1.457008 -0.689555 -0.253968 4 6 0 1.455861 0.692161 -0.253926 5 6 0 -0.381093 1.409886 0.509648 6 6 0 -1.261007 0.704347 -0.285114 7 1 0 -1.845022 -1.224743 -1.044210 8 1 0 -0.263133 -2.480684 0.400864 9 1 0 1.985132 -1.245312 0.510679 10 1 0 1.982879 1.248794 0.510817 11 1 0 -0.268098 2.480333 0.400471 12 1 0 -1.847426 1.221000 -1.044430 13 1 0 -0.063491 -1.040149 1.480494 14 1 0 -0.065689 1.040422 1.480446 15 1 0 1.291941 1.244270 -1.171477 16 1 0 1.294328 -1.241805 -1.171671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995074 3.8661592 2.4557503 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.380270905780 -1.335647101223 -0.538627451475 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 -0.714482102627 -2.665266070784 0.963240857625 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.753346760709 -1.303070407959 -0.479930475154 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 2.751178994915 1.307993875966 -0.479849851778 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 C5 Shell 5 SP 6 bf 17 - 20 -0.720161395023 2.664297716275 0.963095806890 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 C6 Shell 6 SP 6 bf 21 - 24 -2.382958545882 1.331022589630 -0.538787768823 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 H7 Shell 7 S 6 bf 25 - 25 -3.486586248759 -2.314429704429 -1.973270617779 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 26 - 26 -0.497249374263 -4.687813230731 0.757522547459 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 27 - 27 3.751356704722 -2.353298434402 0.965044333225 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 28 - 28 3.747098429656 2.359878254501 0.965303587194 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 H11 Shell 11 S 6 bf 29 - 29 -0.506632651876 4.687150455296 0.756780620425 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 H12 Shell 12 S 6 bf 30 - 30 -3.491128819348 2.307355367204 -1.973686601407 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 31 - 31 -0.119981452967 -1.965597015426 2.797728101814 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.124133990751 1.966112064690 2.797638431437 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.441415399342 2.351330277284 -2.213769938087 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 2.445925166376 -2.346671645417 -2.214137167991 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 144.0478372697 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex1\TST_PM6_OPT_Jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.112860234986 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.88D-03 Max=3.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.39D-04 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.00D-08 Max=3.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=7.88D-09 Max=1.04D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.94D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95269 -0.92622 -0.80595 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58824 -0.53046 -0.51236 Alpha occ. eigenvalues -- -0.50174 -0.46233 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01734 0.03065 0.09827 0.18495 0.19367 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95269 -0.92622 -0.80595 -0.75185 1 1 C 1S 0.42077 -0.30386 0.28794 -0.26970 0.18315 2 1PX 0.08915 0.01592 0.08333 0.15009 -0.01584 3 1PY 0.06859 -0.06950 -0.20452 -0.20375 -0.12117 4 1PZ 0.05899 -0.01159 0.06470 0.17740 0.00877 5 2 C 1S 0.34942 -0.08911 0.47060 0.36863 0.04141 6 1PX -0.04159 0.11789 -0.05608 0.05858 -0.16482 7 1PY 0.09840 -0.03969 -0.01121 -0.08490 0.02292 8 1PZ -0.05785 0.03542 -0.05756 0.12107 -0.05060 9 3 C 1S 0.27708 0.50625 0.11908 -0.12787 -0.40900 10 1PX -0.04598 0.04476 -0.03279 -0.05733 -0.03726 11 1PY 0.06281 0.14402 -0.08529 -0.08324 0.27840 12 1PZ 0.01256 -0.00512 0.01095 0.06222 0.00323 13 4 C 1S 0.27703 0.50612 -0.11964 -0.12802 0.40900 14 1PX -0.04586 0.04500 0.03286 -0.05746 0.03671 15 1PY -0.06292 -0.14403 -0.08505 0.08303 0.27849 16 1PZ 0.01254 -0.00514 -0.01091 0.06219 -0.00319 17 5 C 1S 0.34932 -0.08960 -0.47056 0.36868 -0.04129 18 1PX -0.04139 0.11780 0.05599 0.05837 0.16474 19 1PY -0.09849 0.03994 -0.01109 0.08502 0.02325 20 1PZ -0.05784 0.03549 0.05756 0.12103 0.05070 21 6 C 1S 0.42074 -0.30413 -0.28773 -0.26962 -0.18322 22 1PX 0.08926 0.01569 -0.08293 0.14967 0.01616 23 1PY -0.06843 0.06934 -0.20476 0.20413 -0.12109 24 1PZ 0.05900 -0.01167 -0.06468 0.17740 -0.00865 25 7 H 1S 0.13872 -0.12354 0.13523 -0.18310 0.11905 26 8 H 1S 0.12148 -0.01618 0.22682 0.21650 -0.00735 27 9 H 1S 0.11322 0.21072 0.07922 -0.01896 -0.28972 28 10 H 1S 0.11318 0.21063 -0.07944 -0.01907 0.28973 29 11 H 1S 0.12144 -0.01640 -0.22681 0.21651 0.00741 30 12 H 1S 0.13871 -0.12366 -0.13514 -0.18306 -0.11913 31 13 H 1S 0.16154 -0.00772 0.17523 0.23629 -0.03383 32 14 H 1S 0.16149 -0.00791 -0.17524 0.23630 0.03395 33 15 H 1S 0.11891 0.19661 -0.08218 -0.05944 0.27196 34 16 H 1S 0.11893 0.19670 0.08194 -0.05938 -0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58824 -0.53046 -0.51236 1 1 C 1S 0.28062 -0.00135 0.02511 -0.01989 0.01973 2 1PX -0.07028 0.12986 -0.20767 -0.18688 0.14011 3 1PY -0.16675 0.29733 0.03781 0.28590 0.05554 4 1PZ -0.11745 0.23168 -0.13234 -0.15999 0.07082 5 2 C 1S -0.23978 -0.06014 -0.00929 -0.00421 -0.02881 6 1PX -0.14999 0.01500 0.08324 0.24081 -0.00978 7 1PY 0.11894 0.34628 -0.09857 -0.04790 0.04865 8 1PZ -0.25308 0.15533 0.15880 0.30691 -0.14796 9 3 C 1S 0.14376 -0.01024 -0.00302 -0.02074 -0.02210 10 1PX 0.03194 -0.00569 0.20021 -0.10952 0.11628 11 1PY -0.09359 0.09579 -0.04457 -0.19087 -0.56124 12 1PZ -0.04983 0.13620 0.42622 -0.22208 0.02972 13 4 C 1S -0.14374 -0.01033 -0.00303 -0.02074 -0.02207 14 1PX -0.03178 -0.00553 0.20013 -0.10989 0.11531 15 1PY -0.09368 -0.09586 0.04487 0.19070 0.56144 16 1PZ 0.04961 0.13621 0.42622 -0.22214 0.02989 17 5 C 1S 0.23982 -0.06006 -0.00919 -0.00423 -0.02873 18 1PX 0.14976 0.01570 0.08302 0.24070 -0.00982 19 1PY 0.11936 -0.34617 0.09878 0.04837 -0.04946 20 1PZ 0.25300 0.15546 0.15885 0.30694 -0.14769 21 6 C 1S -0.28062 -0.00141 0.02503 -0.01985 0.01983 22 1PX 0.07061 0.13047 -0.20753 -0.18629 0.14042 23 1PY -0.16652 -0.29708 -0.03830 -0.28628 -0.05526 24 1PZ 0.11743 0.23176 -0.13227 -0.15998 0.07115 25 7 H 1S 0.25966 -0.24389 0.13832 0.04718 -0.10223 26 8 H 1S -0.18736 -0.26318 0.05765 0.03527 -0.03361 27 9 H 1S 0.07759 0.02113 0.28220 -0.07452 0.25515 28 10 H 1S -0.07769 0.02109 0.28218 -0.07457 0.25523 29 11 H 1S 0.18743 -0.26312 0.05769 0.03521 -0.03415 30 12 H 1S -0.25962 -0.24396 0.13820 0.04722 -0.10241 31 13 H 1S -0.24396 0.14800 0.10460 0.23687 -0.10548 32 14 H 1S 0.24392 0.14806 0.10466 0.23690 -0.10513 33 15 H 1S -0.12465 -0.11914 -0.24208 0.19879 0.17004 34 16 H 1S 0.12477 -0.11907 -0.24207 0.19873 0.17011 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46233 -0.46104 -0.44020 -0.42924 1 1 C 1S 0.06368 -0.02321 -0.06557 -0.04699 0.02024 2 1PX 0.14294 0.28449 0.25097 0.04293 -0.14708 3 1PY 0.00433 0.18538 0.02553 -0.38694 0.00526 4 1PZ 0.20132 -0.27599 0.20690 -0.19854 -0.13754 5 2 C 1S 0.05070 0.00707 0.05269 -0.00572 -0.01049 6 1PX -0.08806 0.31306 -0.11401 0.07398 0.10583 7 1PY 0.48457 -0.04615 -0.01151 0.33002 0.05695 8 1PZ 0.11749 -0.22652 -0.29464 0.03731 0.23671 9 3 C 1S 0.02239 -0.01001 0.00109 -0.00353 -0.00031 10 1PX 0.00032 -0.30349 -0.11887 -0.16837 -0.15854 11 1PY -0.00402 0.03374 -0.00191 -0.10893 0.00083 12 1PZ 0.04550 0.18934 -0.26983 0.04932 -0.37590 13 4 C 1S -0.02245 -0.01001 -0.00107 -0.00356 0.00030 14 1PX -0.00031 -0.30319 0.11932 -0.16853 0.15838 15 1PY -0.00312 -0.03427 -0.00172 0.10864 0.00110 16 1PZ -0.04532 0.18958 0.26959 0.04924 0.37593 17 5 C 1S -0.05075 0.00700 -0.05268 -0.00573 0.01051 18 1PX 0.08731 0.31302 0.11355 0.07450 -0.10576 19 1PY 0.48469 0.04642 -0.01130 -0.32983 0.05670 20 1PZ -0.11792 -0.22581 0.29505 0.03745 -0.23676 21 6 C 1S -0.06367 -0.02305 0.06558 -0.04699 -0.02027 22 1PX -0.14254 0.28455 -0.25143 0.04214 0.14715 23 1PY 0.00378 -0.18480 0.02530 0.38700 0.00550 24 1PZ -0.20144 -0.27610 -0.20658 -0.19851 0.13740 25 7 H 1S -0.12704 -0.05471 -0.27259 0.22245 0.16181 26 8 H 1S -0.34735 0.08514 0.05376 -0.26970 -0.06250 27 9 H 1S 0.03519 -0.02515 -0.20534 0.00890 -0.28245 28 10 H 1S -0.03479 -0.02488 0.20537 0.00888 0.28241 29 11 H 1S 0.34736 0.08485 -0.05390 -0.26967 0.06254 30 12 H 1S 0.12686 -0.05435 0.27271 0.22242 -0.16181 31 13 H 1S 0.18658 -0.09156 -0.20043 0.15845 0.18447 32 14 H 1S -0.18678 -0.09102 0.20063 0.15847 -0.18443 33 15 H 1S 0.02450 -0.09170 -0.19964 0.03138 -0.27953 34 16 H 1S -0.02429 -0.09158 0.19973 0.03131 0.27955 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32532 0.01734 0.03065 0.09827 1 1 C 1S -0.00057 -0.00642 0.00428 -0.01684 0.05378 2 1PX -0.20189 0.34461 -0.22937 0.34332 -0.30363 3 1PY -0.03526 0.02276 -0.04766 0.00959 -0.00318 4 1PZ 0.25010 -0.30005 0.20944 -0.29221 0.29848 5 2 C 1S -0.05703 0.04522 0.08135 0.01838 0.04933 6 1PX -0.46726 0.04124 0.47965 -0.02928 0.34802 7 1PY -0.16021 0.04031 0.14530 0.00669 0.09871 8 1PZ 0.26473 0.03908 -0.28351 0.02089 -0.17987 9 3 C 1S 0.02450 -0.07552 -0.04528 -0.07029 -0.05858 10 1PX 0.22435 0.47418 0.21318 0.48738 0.34860 11 1PY -0.02115 0.10077 0.04223 0.07087 0.05674 12 1PZ -0.11129 -0.18417 -0.09046 -0.19702 -0.14647 13 4 C 1S -0.02649 -0.07477 -0.04553 0.07003 0.05849 14 1PX -0.21186 0.48016 0.21532 -0.48671 -0.34853 15 1PY -0.02418 -0.09932 -0.04212 0.06980 0.05606 16 1PZ 0.10651 -0.18711 -0.09130 0.19672 0.14642 17 5 C 1S 0.05813 0.04368 0.08135 -0.01806 -0.04924 18 1PX 0.46867 0.02905 0.47999 0.03115 -0.34798 19 1PY -0.16042 -0.03605 -0.14449 0.00617 0.09801 20 1PZ -0.26362 0.04599 -0.28345 -0.02202 0.17972 21 6 C 1S 0.00039 -0.00642 0.00424 0.01685 -0.05375 22 1PX 0.21108 0.33921 -0.22831 -0.34422 0.30364 23 1PY -0.03539 -0.02117 0.04718 0.00911 -0.00258 24 1PZ -0.25799 -0.29329 0.20843 0.29295 -0.29837 25 7 H 1S -0.05368 0.00734 0.03355 0.01108 -0.00101 26 8 H 1S 0.04126 -0.00920 -0.00709 0.00187 0.02134 27 9 H 1S 0.05215 -0.01076 -0.04867 0.04300 -0.00079 28 10 H 1S -0.05236 -0.00940 -0.04846 -0.04317 0.00074 29 11 H 1S -0.04151 -0.00815 -0.00704 -0.00186 -0.02136 30 12 H 1S 0.05390 0.00592 0.03361 -0.01096 0.00105 31 13 H 1S -0.00534 0.09714 -0.01219 0.07277 -0.01737 32 14 H 1S 0.00793 0.09692 -0.01191 -0.07278 0.01738 33 15 H 1S -0.07595 -0.02250 -0.04267 -0.03136 -0.00199 34 16 H 1S 0.07535 -0.02448 -0.04280 0.03124 0.00199 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19367 0.20970 0.21009 0.21630 1 1 C 1S 0.14338 0.07221 -0.00629 0.02402 0.24202 2 1PX -0.05787 0.29677 -0.00659 0.00118 0.07246 3 1PY 0.56921 -0.06179 -0.03703 -0.01714 -0.15051 4 1PZ -0.04750 0.29517 0.00632 0.00456 0.06968 5 2 C 1S 0.03957 -0.14400 -0.02918 -0.01858 -0.14520 6 1PX -0.13045 0.22026 0.00105 0.00924 0.10995 7 1PY 0.22578 -0.08895 0.00200 -0.03982 -0.40394 8 1PZ -0.02711 0.31200 -0.00550 -0.01825 -0.07994 9 3 C 1S 0.01085 0.00309 0.20511 -0.02508 -0.01610 10 1PX -0.00030 -0.01144 -0.06889 -0.17209 0.00040 11 1PY 0.02358 -0.00183 0.62747 0.02060 0.01625 12 1PZ 0.00050 -0.00452 0.02584 -0.39947 0.04755 13 4 C 1S -0.01086 0.00307 -0.20525 -0.02464 -0.01616 14 1PX 0.00027 -0.01142 0.06748 -0.17211 0.00047 15 1PY 0.02358 0.00187 0.62749 -0.02196 -0.01604 16 1PZ -0.00051 -0.00453 -0.02648 -0.39924 0.04751 17 5 C 1S -0.03949 -0.14397 0.02914 -0.01859 -0.14524 18 1PX 0.12988 0.22007 -0.00107 0.00913 0.10920 19 1PY 0.22590 0.08957 0.00190 0.03982 0.40407 20 1PZ 0.02691 0.31192 0.00544 -0.01826 -0.07993 21 6 C 1S -0.14346 0.07209 0.00626 0.02397 0.24198 22 1PX 0.05654 0.29655 0.00662 0.00113 0.07213 23 1PY 0.56928 0.06269 -0.03703 0.01720 0.15086 24 1PZ 0.04728 0.29522 -0.00634 0.00456 0.06967 25 7 H 1S 0.11067 0.31074 -0.01448 -0.02069 -0.16609 26 8 H 1S 0.24693 0.04564 0.02664 -0.02817 -0.29843 27 9 H 1S 0.00911 0.00537 0.16582 0.41233 -0.02785 28 10 H 1S -0.00909 0.00536 -0.16500 0.41242 -0.02790 29 11 H 1S -0.24687 0.04546 -0.02651 -0.02812 -0.29835 30 12 H 1S -0.11079 0.31070 0.01446 -0.02069 -0.16615 31 13 H 1S -0.07509 -0.20598 0.01948 0.03849 0.28598 32 14 H 1S 0.07516 -0.20588 -0.01945 0.03849 0.28592 33 15 H 1S -0.00331 -0.00745 -0.16700 -0.36565 0.06306 34 16 H 1S 0.00330 -0.00742 0.16645 -0.36602 0.06314 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.35208 0.34042 -0.00623 0.07387 -0.15094 2 1PX 0.24877 -0.13145 -0.05840 -0.04236 -0.07846 3 1PY -0.03093 0.05513 0.03329 -0.00459 -0.28483 4 1PZ 0.17390 -0.15557 -0.08061 -0.07023 -0.10187 5 2 C 1S -0.21324 -0.16703 0.39978 0.00831 -0.18659 6 1PX 0.23198 -0.01900 0.04588 -0.01071 -0.05115 7 1PY -0.03837 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1S 0.00310 0.07164 -0.07828 -0.40792 -0.02361 28 10 H 1S -0.00312 -0.07164 -0.07825 0.40780 0.02343 29 11 H 1S -0.14852 0.00146 -0.38415 0.00045 -0.43419 30 12 H 1S 0.04790 0.39992 -0.05165 0.11407 0.10991 31 13 H 1S -0.20163 0.31411 -0.32129 0.00307 0.02445 32 14 H 1S 0.20167 -0.31396 -0.32134 -0.00290 -0.02494 33 15 H 1S -0.00442 -0.03583 -0.10353 0.25266 -0.01885 34 16 H 1S 0.00446 0.03593 -0.10348 -0.25299 0.01864 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29838 0.01274 0.01742 0.06275 2 1PX 0.06775 0.01008 -0.03861 -0.19788 3 1PY 0.24319 0.02367 -0.01504 -0.05227 4 1PZ 0.12820 0.01384 -0.02877 -0.26133 5 2 C 1S 0.09213 -0.00066 0.10185 0.31164 6 1PX -0.12645 0.00489 0.04609 0.02321 7 1PY -0.14295 -0.02433 0.01136 0.08960 8 1PZ -0.22870 -0.01018 0.05687 0.17359 9 3 C 1S -0.04490 -0.10954 -0.35859 -0.06465 10 1PX -0.00378 0.16356 -0.05335 0.01035 11 1PY 0.03303 -0.00402 0.27286 0.01609 12 1PZ 0.00750 0.45132 0.04544 -0.00120 13 4 C 1S -0.04489 0.10619 -0.35986 0.06482 14 1PX -0.00373 -0.16414 -0.05137 -0.01036 15 1PY -0.03311 -0.00681 -0.27304 0.01620 16 1PZ 0.00740 -0.45100 0.04953 0.00118 17 5 C 1S 0.09255 0.00156 0.10167 -0.31177 18 1PX -0.12666 -0.00442 0.04616 -0.02345 19 1PY 0.14351 -0.02448 -0.01095 0.08955 20 1PZ -0.22890 0.01070 0.05670 -0.17366 21 6 C 1S -0.29803 -0.01257 0.01749 -0.06273 22 1PX 0.06832 -0.01048 -0.03838 0.19799 23 1PY -0.24370 0.02379 0.01468 -0.05182 24 1PZ 0.12838 -0.01411 -0.02845 0.26138 25 7 H 1S 0.39635 0.01068 -0.05134 -0.28375 26 8 H 1S -0.19863 -0.02470 -0.06169 -0.10418 27 9 H 1S 0.04063 -0.26926 0.33258 0.05585 28 10 H 1S 0.04072 0.27249 0.33038 -0.05600 29 11 H 1S -0.19965 0.02419 -0.06191 0.10426 30 12 H 1S 0.39650 -0.01115 -0.05100 0.28375 31 13 H 1S 0.17202 0.01535 -0.12840 -0.38428 32 14 H 1S 0.17212 -0.01652 -0.12806 0.38444 33 15 H 1S 0.04541 -0.42475 0.37628 -0.05668 34 16 H 1S 0.04545 0.42810 0.37213 0.05651 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX -0.05278 1.00950 3 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0.00000 0.00000 0.00000 0.00000 1.02284 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02273 12 1PZ 0.00000 1.11572 13 4 C 1S 0.00000 0.00000 1.11899 14 1PX 0.00000 0.00000 0.00000 1.02283 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11574 17 5 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07119 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.00000 1.00959 23 1PY 0.00000 0.00000 0.99303 24 1PZ 0.00000 0.00000 0.00000 1.05069 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86535 27 9 H 1S 0.00000 0.86255 28 10 H 1S 0.00000 0.00000 0.86255 29 11 H 1S 0.00000 0.00000 0.00000 0.86534 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85080 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.85616 34 16 H 1S 0.00000 0.00000 0.00000 0.85617 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00950 3 1PY 0.99315 4 1PZ 1.05073 5 2 C 1S 1.12396 6 1PX 0.98513 7 1PY 1.08814 8 1PZ 1.07115 9 3 C 1S 1.11898 10 1PX 1.02284 11 1PY 1.02273 12 1PZ 1.11572 13 4 C 1S 1.11899 14 1PX 1.02283 15 1PY 1.02277 16 1PZ 1.11574 17 5 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08812 20 1PZ 1.07119 21 6 C 1S 1.10057 22 1PX 1.00959 23 1PY 0.99303 24 1PZ 1.05069 25 7 H 1S 0.86250 26 8 H 1S 0.86535 27 9 H 1S 0.86255 28 10 H 1S 0.86255 29 11 H 1S 0.86534 30 12 H 1S 0.86250 31 13 H 1S 0.85080 32 14 H 1S 0.85080 33 15 H 1S 0.85616 34 16 H 1S 0.85617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153949 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268384 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280268 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280334 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268461 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153880 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865351 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862550 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862551 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865344 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862501 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850804 0.000000 0.000000 0.000000 14 H 0.000000 0.850800 0.000000 0.000000 15 H 0.000000 0.000000 0.856160 0.000000 16 H 0.000000 0.000000 0.000000 0.856167 Mulliken charges: 1 1 C -0.153949 2 C -0.268384 3 C -0.280268 4 C -0.280334 5 C -0.268461 6 C -0.153880 7 H 0.137505 8 H 0.134649 9 H 0.137450 10 H 0.137449 11 H 0.134656 12 H 0.137499 13 H 0.149196 14 H 0.149200 15 H 0.143840 16 H 0.143833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016444 2 C 0.015460 3 C 0.001015 4 C 0.000955 5 C 0.015395 6 C -0.016381 APT charges: 1 1 C -0.194475 2 C -0.219608 3 C -0.303686 4 C -0.303747 5 C -0.219776 6 C -0.194245 7 H 0.154292 8 H 0.154884 9 H 0.150683 10 H 0.150682 11 H 0.154866 12 H 0.154251 13 H 0.122219 14 H 0.122244 15 H 0.135676 16 H 0.135666 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040183 2 C 0.057495 3 C -0.017338 4 C -0.017389 5 C 0.057334 6 C -0.039994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5325 Y= 0.0002 Z= 0.1473 Tot= 0.5525 N-N= 1.440478372697D+02 E-N=-2.461455956533D+02 KE=-2.102715469983D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075213 2 O -0.952688 -0.971451 3 O -0.926215 -0.941264 4 O -0.805955 -0.818320 5 O -0.751852 -0.777575 6 O -0.656485 -0.680199 7 O -0.619262 -0.613092 8 O -0.588243 -0.586475 9 O -0.530461 -0.499585 10 O -0.512358 -0.489820 11 O -0.501737 -0.505149 12 O -0.462327 -0.453852 13 O -0.461039 -0.480571 14 O -0.440195 -0.447692 15 O -0.429242 -0.457712 16 O -0.327555 -0.360875 17 O -0.325323 -0.354734 18 V 0.017345 -0.260059 19 V 0.030653 -0.254573 20 V 0.098273 -0.218327 21 V 0.184947 -0.168035 22 V 0.193665 -0.188130 23 V 0.209704 -0.151697 24 V 0.210087 -0.237074 25 V 0.216299 -0.211586 26 V 0.218237 -0.178868 27 V 0.224922 -0.243729 28 V 0.229020 -0.244550 29 V 0.234961 -0.245838 30 V 0.238255 -0.189020 31 V 0.239732 -0.207080 32 V 0.244448 -0.201758 33 V 0.244618 -0.228605 34 V 0.249281 -0.209635 Total kinetic energy from orbitals=-2.102715469983D+01 Exact polarizability: 62.776 -0.003 67.146 6.705 0.008 33.561 Approx polarizability: 52.496 -0.003 60.141 7.633 0.009 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -949.3083 -3.8928 -0.7612 -0.0066 0.1725 2.1554 Low frequencies --- 3.8893 144.8806 200.5610 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5096742 4.9018758 3.6306262 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 -- -949.3083 144.8804 200.5609 Red. masses -- 6.8315 2.0446 4.7338 Frc consts -- 3.6273 0.0253 0.1122 IR Inten -- 15.6949 0.5759 2.1972 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 -0.11 3 6 -0.31 -0.14 0.12 0.07 0.04 0.16 -0.02 -0.21 0.09 4 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 0.02 -0.21 -0.09 5 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 -0.24 0.15 0.11 6 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 -0.12 0.08 0.06 7 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 0.04 -0.12 8 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 0.26 0.14 -0.10 9 1 0.19 0.05 -0.08 0.02 0.28 0.37 0.09 -0.09 0.12 10 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 -0.09 -0.09 -0.12 11 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 -0.26 0.14 0.10 12 1 -0.10 0.05 0.13 0.00 0.08 0.10 -0.22 0.04 0.12 13 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 0.03 0.10 -0.01 14 1 -0.25 0.07 0.17 0.10 -0.12 0.02 -0.03 0.10 0.01 15 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 -0.17 -0.30 -0.09 16 1 0.19 0.05 -0.08 0.20 -0.21 0.29 0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.2588 355.1022 406.8929 Red. masses -- 2.6564 2.7478 2.0298 Frc consts -- 0.1160 0.2042 0.1980 IR Inten -- 0.4114 0.6355 1.2587 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 0.02 0.22 0.01 0.05 0.01 -0.06 3 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 4 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 5 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 8 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 9 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 10 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 11 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 12 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 13 1 -0.13 0.22 0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 14 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 15 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 16 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.2946 592.4181 662.0185 Red. masses -- 3.6314 2.3566 1.0870 Frc consts -- 0.4672 0.4873 0.2807 IR Inten -- 3.5499 3.2376 6.0158 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 0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 0.05 4 6 -0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 0.05 5 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 -0.01 0.01 -0.01 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 -0.02 7 1 0.25 0.07 -0.22 0.22 0.05 0.08 -0.03 0.00 0.01 8 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 -0.02 -0.01 -0.02 9 1 0.29 -0.06 -0.14 0.00 0.00 -0.01 0.41 -0.08 -0.29 10 1 -0.30 -0.06 0.14 0.00 0.00 0.01 0.41 0.08 -0.29 11 1 0.09 0.02 -0.17 0.14 -0.08 0.30 -0.02 0.01 -0.02 12 1 -0.25 0.07 0.22 -0.22 0.04 -0.08 -0.03 0.00 0.01 13 1 -0.01 0.13 0.00 0.10 -0.48 0.17 0.02 -0.02 -0.02 14 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 0.02 0.02 -0.02 15 1 -0.29 -0.05 0.11 0.04 0.01 0.00 -0.47 -0.08 0.08 16 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 -0.47 0.07 0.08 10 11 12 A A A Frequencies -- 713.0149 796.8154 863.1573 Red. masses -- 1.1620 1.2234 1.0314 Frc consts -- 0.3481 0.4576 0.4527 IR Inten -- 23.7522 0.0023 9.0524 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 0.00 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 3 6 0.03 0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 4 6 0.03 0.00 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 5 6 0.00 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 6 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 7 1 0.28 0.03 -0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 8 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 9 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 0.21 0.42 0.16 10 1 0.04 0.01 -0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 11 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 12 1 0.28 -0.02 -0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 13 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 14 1 -0.29 0.16 0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 15 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 -0.05 0.42 0.26 16 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 13 14 15 A A A Frequencies -- 897.8736 924.2089 926.9513 Red. masses -- 1.2699 1.1334 1.0663 Frc consts -- 0.6032 0.5704 0.5398 IR Inten -- 8.9842 26.7127 0.8820 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 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 3 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 4 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 5 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 7 1 0.20 0.06 -0.20 -0.33 -0.02 0.27 0.00 0.02 -0.03 8 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 9 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 10 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 11 1 0.32 -0.02 0.06 0.45 -0.03 -0.02 0.01 0.00 0.02 12 1 0.20 -0.06 -0.20 -0.33 0.02 0.27 0.00 0.02 0.03 13 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.05 -0.01 -0.02 14 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 15 1 -0.24 -0.01 0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 16 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.6993 973.5122 1035.6082 Red. masses -- 1.3243 1.4210 1.1319 Frc consts -- 0.7111 0.7935 0.7153 IR Inten -- 5.4645 2.0869 0.7698 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 0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 4 6 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 5 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 6 6 -0.04 0.02 0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 7 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 8 1 0.04 -0.11 0.42 0.17 0.01 -0.05 0.19 0.08 -0.27 9 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 -0.05 0.16 10 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 11 1 0.04 0.11 0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 12 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 -0.03 -0.07 0.00 13 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 14 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 15 1 0.21 -0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 16 1 0.20 0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8673 1092.2598 1092.6755 Red. masses -- 1.4822 1.2161 1.3282 Frc consts -- 0.9589 0.8548 0.9343 IR Inten -- 10.1373 108.4798 4.8193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 -0.01 0.01 2 6 -0.01 0.10 0.04 0.05 0.01 -0.04 0.07 0.04 -0.04 3 6 -0.03 0.00 0.01 0.03 0.01 -0.02 0.09 0.01 -0.02 4 6 0.03 0.00 -0.01 0.06 -0.01 -0.02 -0.08 0.01 0.02 5 6 0.01 0.10 -0.04 0.07 -0.02 -0.05 -0.05 0.03 0.03 6 6 0.01 -0.06 0.07 0.00 -0.01 0.03 0.01 -0.02 0.00 7 1 -0.04 -0.20 0.06 0.00 0.07 -0.01 0.00 -0.07 0.04 8 1 -0.39 0.05 -0.28 -0.20 -0.03 0.13 -0.36 -0.04 0.12 9 1 0.13 0.02 -0.08 -0.26 -0.06 0.14 -0.31 -0.10 0.16 10 1 -0.13 0.02 0.08 -0.34 0.09 0.18 0.21 -0.08 -0.10 11 1 0.39 0.05 0.28 -0.30 0.04 0.16 0.27 -0.02 -0.07 12 1 0.04 -0.20 -0.06 0.00 -0.04 0.00 0.00 -0.09 -0.04 13 1 0.15 -0.31 0.10 -0.28 -0.03 0.09 -0.37 -0.14 0.17 14 1 -0.15 -0.31 -0.10 -0.38 0.07 0.13 0.26 -0.13 -0.13 15 1 -0.20 0.04 0.05 -0.41 0.08 0.12 0.28 0.00 -0.05 16 1 0.20 0.04 -0.05 -0.31 -0.08 0.10 -0.40 -0.03 0.09 22 23 24 A A A Frequencies -- 1132.3929 1176.4439 1247.8417 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3235 3.2354 0.8761 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 -0.03 0.04 -0.02 0.05 0.00 0.05 3 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 6 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 7 1 0.01 0.01 -0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 8 1 0.03 0.00 -0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 9 1 -0.14 -0.46 -0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 10 1 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 11 1 -0.03 0.00 0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 12 1 -0.01 0.01 0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 13 1 0.07 0.04 -0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 14 1 -0.07 0.04 0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 15 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 16 1 0.03 0.44 -0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0789 1306.1320 1324.1505 Red. masses -- 1.1636 1.0426 1.1123 Frc consts -- 1.1552 1.0480 1.1491 IR Inten -- 4.1894 0.3256 23.9263 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 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 4 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 5 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.19 -0.29 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 9 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 10 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 11 1 -0.16 -0.02 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 12 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 13 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 14 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 15 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 16 1 0.02 -0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2340 1388.7163 1444.0031 Red. masses -- 1.1035 2.1700 3.9004 Frc consts -- 1.1471 2.4657 4.7918 IR Inten -- 9.6505 15.5385 1.3728 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 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.25 0.03 4 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 5 6 0.03 0.02 0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 6 6 0.02 0.03 0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 7 1 0.06 -0.17 0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 8 1 0.26 0.01 0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 9 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 10 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 11 1 -0.26 0.00 -0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 12 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 13 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 14 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 15 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 0.30 0.06 0.12 16 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 0.30 -0.05 0.12 31 32 33 A A A Frequencies -- 1605.9760 1609.8222 2704.6699 Red. masses -- 8.9507 7.0498 1.0872 Frc consts -- 13.6014 10.7642 4.6857 IR Inten -- 1.5951 0.1666 0.7405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.35 -0.12 0.25 -0.21 0.23 0.00 0.00 0.00 2 6 0.12 -0.15 0.13 -0.20 0.18 -0.20 0.00 -0.01 -0.01 3 6 0.01 0.39 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.05 4 6 0.01 -0.39 -0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.05 5 6 0.12 0.15 0.13 0.20 0.19 0.20 0.00 -0.01 0.01 6 6 -0.14 -0.35 -0.12 -0.25 -0.21 -0.23 0.00 0.00 0.00 7 1 0.01 0.03 -0.07 -0.08 0.37 0.00 -0.02 -0.02 -0.03 8 1 0.05 -0.09 0.04 0.02 0.16 0.09 -0.01 0.08 0.00 9 1 -0.11 0.00 -0.18 0.05 0.03 -0.02 -0.24 0.27 -0.33 10 1 -0.11 0.00 -0.18 -0.06 0.03 0.02 0.24 0.27 0.33 11 1 0.05 0.09 0.05 -0.02 0.16 -0.09 0.01 0.08 0.00 12 1 0.01 -0.03 -0.07 0.08 0.37 0.00 0.02 -0.02 0.03 13 1 0.11 0.14 0.02 -0.09 -0.16 -0.09 0.05 0.05 0.14 14 1 0.11 -0.13 0.01 0.09 -0.16 0.09 -0.05 0.05 -0.14 15 1 0.08 0.00 0.19 0.00 0.02 0.02 0.06 -0.26 0.39 16 1 0.08 0.00 0.19 0.00 0.02 -0.02 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7264 2711.7587 2735.7961 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4513 10.0066 86.9483 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 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 4 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 5 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 8 1 0.05 -0.36 -0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 9 1 0.03 -0.03 0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 10 1 0.03 0.04 0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 11 1 0.05 0.35 -0.01 0.05 0.37 -0.01 0.01 0.06 0.00 12 1 0.09 -0.08 0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 13 1 -0.18 -0.16 -0.53 0.16 0.16 0.48 -0.01 -0.01 -0.03 14 1 -0.18 0.16 -0.53 -0.17 0.16 -0.49 -0.01 0.01 -0.03 15 1 0.00 -0.02 0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 16 1 0.00 0.02 0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0837 2758.4653 2762.6079 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7209 4.7289 IR Inten -- 65.9332 90.9294 28.2876 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 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 5 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 6 6 0.03 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.37 0.32 0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 8 1 -0.02 0.16 0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 9 1 -0.01 0.01 -0.02 0.19 -0.20 0.28 0.11 -0.11 0.16 10 1 0.01 0.01 0.02 0.19 0.19 0.28 -0.11 -0.12 -0.16 11 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 12 1 -0.37 0.32 -0.47 0.16 -0.14 0.20 0.01 -0.01 0.02 13 1 0.04 0.03 0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 14 1 -0.04 0.03 -0.11 -0.02 0.03 -0.07 0.10 -0.13 0.32 15 1 -0.01 0.02 -0.04 -0.07 0.21 -0.35 0.04 -0.13 0.21 16 1 0.01 0.02 0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7630 2771.6857 2774.1750 Red. masses -- 1.0705 1.0499 1.0525 Frc consts -- 4.8178 4.7522 4.7723 IR Inten -- 117.9275 24.7963 140.6368 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 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 4 6 0.00 -0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 5 6 0.01 0.00 0.02 0.01 0.03 0.02 0.01 0.01 0.01 6 6 0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.33 -0.29 -0.42 0.04 0.03 0.04 0.04 0.03 0.05 8 1 -0.01 0.10 0.01 -0.06 0.51 0.05 0.03 -0.26 -0.03 9 1 0.07 -0.07 0.11 -0.13 0.13 -0.18 0.21 -0.22 0.31 10 1 0.07 0.07 0.11 -0.12 -0.13 -0.18 -0.21 -0.22 -0.31 11 1 -0.01 -0.10 0.01 -0.06 -0.51 0.05 -0.03 -0.26 0.03 12 1 -0.33 0.29 -0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 13 1 -0.07 -0.07 -0.20 -0.09 -0.12 -0.29 0.06 0.07 0.18 14 1 -0.07 0.07 -0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.19 15 1 -0.03 0.10 -0.17 0.04 -0.11 0.20 0.07 -0.22 0.37 16 1 -0.03 -0.10 -0.17 0.04 0.12 0.20 -0.07 -0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.21438 466.80468 734.90419 X 0.99964 -0.00039 0.02683 Y 0.00039 1.00000 0.00003 Z -0.02683 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18555 0.11786 Rotational constants (GHZ): 4.39951 3.86616 2.45575 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.4 (Joules/Mol) 81.09331 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.45 288.56 391.72 510.91 585.43 (Kelvin) 672.33 852.36 952.50 1025.87 1146.44 1241.89 1291.84 1329.73 1333.67 1373.60 1400.67 1490.01 1507.65 1571.52 1572.11 1629.26 1692.64 1795.36 1867.64 1879.23 1905.15 1911.03 1998.05 2077.60 2310.64 2316.17 3891.41 3897.25 3901.61 3936.20 3959.63 3968.81 3974.77 3976.43 3987.83 3991.41 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099765 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.511 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.816 11.937 Vibration 1 0.616 1.908 2.738 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.323 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129225D-45 -45.888654 -105.662532 Total V=0 0.357340D+14 13.553081 31.207122 Vib (Bot) 0.329241D-58 -58.482487 -134.660902 Vib (Bot) 1 0.140160D+01 0.146623 0.337611 Vib (Bot) 2 0.993975D+00 -0.002625 -0.006043 Vib (Bot) 3 0.709025D+00 -0.149339 -0.343865 Vib (Bot) 4 0.517839D+00 -0.285806 -0.658092 Vib (Bot) 5 0.435821D+00 -0.360692 -0.830523 Vib (Bot) 6 0.361781D+00 -0.441555 -1.016717 Vib (Bot) 7 0.254015D+00 -0.595141 -1.370363 Vib (V=0) 0.910435D+01 0.959249 2.208752 Vib (V=0) 1 0.198811D+01 0.298440 0.687184 Vib (V=0) 2 0.161265D+01 0.207540 0.477878 Vib (V=0) 3 0.136759D+01 0.135957 0.313052 Vib (V=0) 4 0.121983D+01 0.086300 0.198712 Vib (V=0) 5 0.116328D+01 0.065684 0.151244 Vib (V=0) 6 0.111716D+01 0.048115 0.110789 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134287D+06 5.128035 11.807737 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003631 0.000109002 -0.000056523 2 6 0.000051200 -0.000053016 0.000024876 3 6 -0.000042430 -0.000102798 0.000016345 4 6 -0.000026462 0.000117231 0.000021100 5 6 0.000079138 0.000015022 0.000015483 6 6 -0.000037921 -0.000093170 -0.000055857 7 1 -0.000008241 0.000002226 0.000005762 8 1 -0.000005777 -0.000002577 0.000003815 9 1 0.000003442 0.000007304 0.000010380 10 1 -0.000005496 -0.000004829 0.000014578 11 1 -0.000007644 0.000008308 0.000009111 12 1 -0.000009062 0.000000949 0.000006261 13 1 0.000018013 -0.000000800 -0.000001727 14 1 0.000017964 -0.000005995 -0.000007935 15 1 -0.000008741 0.000006697 -0.000004575 16 1 -0.000021615 -0.000003554 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117231 RMS 0.000038443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099536 RMS 0.000016797 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 --- -0.08750 0.00146 0.00586 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02048 Eigenvalues --- 0.02313 0.02463 0.02488 0.02804 0.02905 Eigenvalues --- 0.03425 0.03794 0.04041 0.04062 0.04172 Eigenvalues --- 0.04479 0.05027 0.05610 0.05698 0.08645 Eigenvalues --- 0.10728 0.10906 0.12442 0.22403 0.22427 Eigenvalues --- 0.24373 0.24678 0.26449 0.26860 0.26885 Eigenvalues --- 0.27133 0.27336 0.27743 0.39000 0.54578 Eigenvalues --- 0.54990 0.63950 Eigenvectors required to have negative eigenvalues: R4 R10 R2 R7 D28 1 0.54059 0.54042 0.15197 -0.15135 0.14978 D30 D3 D51 R1 R13 1 -0.14976 -0.13686 0.13685 -0.13132 -0.13128 Angle between quadratic step and forces= 78.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021752 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 2.60736 0.00007 0.00000 0.00002 0.00002 2.60738 R2 2.66667 -0.00006 0.00000 -0.00007 -0.00007 2.66661 R3 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R4 3.99552 -0.00004 0.00000 0.00074 0.00074 3.99626 R5 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R6 2.05142 0.00001 0.00000 -0.00001 -0.00001 2.05141 R7 2.61107 0.00010 0.00000 0.00008 0.00008 2.61114 R8 2.04621 0.00001 0.00000 -0.00002 -0.00002 2.04619 R9 2.04721 0.00001 0.00000 -0.00002 -0.00002 2.04720 R10 3.99648 -0.00005 0.00000 -0.00022 -0.00022 3.99626 R11 2.04616 0.00001 0.00000 0.00003 0.00003 2.04619 R12 2.04719 0.00001 0.00000 0.00001 0.00001 2.04720 R13 2.60733 0.00007 0.00000 0.00005 0.00005 2.60738 R14 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R15 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R17 4.30073 -0.00001 0.00000 -0.00086 -0.00086 4.29987 R18 4.30104 -0.00002 0.00000 -0.00117 -0.00117 4.29987 A1 2.10671 0.00001 0.00000 0.00013 0.00013 2.10684 A2 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A3 2.06547 -0.00001 0.00000 -0.00002 -0.00002 2.06545 A4 1.74426 -0.00001 0.00000 -0.00025 -0.00025 1.74401 A5 2.11108 0.00000 0.00000 0.00004 0.00004 2.11113 A6 2.12506 0.00000 0.00000 0.00014 0.00014 2.12521 A7 1.78104 0.00001 0.00000 0.00030 0.00030 1.78134 A8 1.52598 0.00000 0.00000 -0.00061 -0.00061 1.52537 A9 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A10 1.91793 0.00000 0.00000 -0.00003 -0.00003 1.91790 A11 1.56406 0.00001 0.00000 -0.00006 -0.00006 1.56401 A12 1.57264 -0.00001 0.00000 -0.00055 -0.00055 1.57209 A13 2.11022 0.00000 0.00000 -0.00009 -0.00009 2.11013 A14 2.10560 0.00000 0.00000 0.00014 0.00014 2.10574 A15 1.99304 0.00000 0.00000 0.00021 0.00021 1.99325 A16 1.91783 0.00000 0.00000 0.00007 0.00007 1.91790 A17 2.11028 -0.00001 0.00000 -0.00015 -0.00015 2.11013 A18 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A19 1.56410 0.00001 0.00000 -0.00009 -0.00009 1.56401 A20 1.57221 -0.00001 0.00000 -0.00013 -0.00013 1.57209 A21 1.99309 0.00000 0.00000 0.00016 0.00016 1.99325 A22 1.74409 -0.00001 0.00000 -0.00008 -0.00008 1.74401 A23 1.78097 0.00001 0.00000 0.00038 0.00038 1.78134 A24 1.52579 0.00000 0.00000 -0.00042 -0.00042 1.52537 A25 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A26 2.12514 0.00000 0.00000 0.00007 0.00007 2.12521 A27 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A28 2.10677 0.00001 0.00000 0.00007 0.00007 2.10684 A29 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A30 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09686 A31 1.38535 -0.00001 0.00000 0.00016 0.00015 1.38550 A32 1.38547 -0.00001 0.00000 0.00003 0.00003 1.38550 A33 1.41927 0.00000 0.00000 0.00068 0.00068 1.41994 A34 1.41959 0.00000 0.00000 0.00036 0.00036 1.41994 D1 -1.04070 -0.00001 0.00000 0.00001 0.00001 -1.04069 D2 -2.97139 -0.00001 0.00000 -0.00021 -0.00021 -2.97159 D3 0.58509 -0.00001 0.00000 -0.00084 -0.00084 0.58425 D4 1.91825 0.00000 0.00000 0.00046 0.00046 1.91871 D5 -0.01244 0.00000 0.00000 0.00025 0.00025 -0.01219 D6 -2.73914 0.00000 0.00000 -0.00039 -0.00039 -2.73953 D7 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D8 2.96208 0.00001 0.00000 0.00054 0.00054 2.96261 D9 -2.96232 -0.00001 0.00000 -0.00029 -0.00029 -2.96261 D10 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D11 0.90904 0.00000 0.00000 -0.00022 -0.00022 0.90882 D12 3.05480 0.00000 0.00000 -0.00035 -0.00035 3.05445 D13 -1.23536 0.00000 0.00000 -0.00013 -0.00013 -1.23549 D14 3.08801 0.00000 0.00000 -0.00016 -0.00016 3.08785 D15 -1.04942 0.00000 0.00000 -0.00029 -0.00029 -1.04971 D16 0.94361 0.00000 0.00000 -0.00007 -0.00007 0.94354 D17 -1.21684 0.00000 0.00000 -0.00025 -0.00025 -1.21708 D18 0.92891 0.00000 0.00000 -0.00037 -0.00037 0.92854 D19 2.92194 0.00000 0.00000 -0.00016 -0.00016 2.92179 D20 -2.14288 0.00001 0.00000 0.00074 0.00074 -2.14214 D21 -0.39574 0.00000 0.00000 0.00008 0.00008 -0.39566 D22 1.38478 0.00000 0.00000 0.00015 0.00015 1.38493 D23 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D24 1.78037 0.00001 0.00000 0.00006 0.00006 1.78043 D25 -1.78875 0.00001 0.00000 0.00028 0.00028 -1.78847 D26 -1.78077 -0.00001 0.00000 0.00034 0.00034 -1.78043 D27 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D28 2.71387 0.00000 0.00000 0.00042 0.00042 2.71429 D29 1.78891 -0.00001 0.00000 -0.00044 -0.00044 1.78847 D30 -2.71370 -0.00001 0.00000 -0.00059 -0.00059 -2.71429 D31 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D32 -0.39882 0.00000 0.00000 0.00006 0.00006 -0.39876 D33 1.57530 0.00000 0.00000 -0.00003 -0.00003 1.57527 D34 -1.96861 0.00000 0.00000 0.00069 0.00069 -1.96792 D35 -0.90867 0.00000 0.00000 -0.00015 -0.00015 -0.90882 D36 -3.08759 0.00000 0.00000 -0.00027 -0.00027 -3.08785 D37 1.21725 0.00000 0.00000 -0.00016 -0.00016 1.21709 D38 -3.05448 0.00000 0.00000 0.00004 0.00004 -3.05445 D39 1.04979 0.00000 0.00000 -0.00008 -0.00008 1.04971 D40 -0.92856 0.00000 0.00000 0.00002 0.00002 -0.92854 D41 1.23562 0.00000 0.00000 -0.00013 -0.00013 1.23549 D42 -0.94330 0.00000 0.00000 -0.00024 -0.00024 -0.94354 D43 -2.92165 0.00000 0.00000 -0.00014 -0.00014 -2.92179 D44 -1.57538 0.00000 0.00000 0.00011 0.00011 -1.57527 D45 0.39866 0.00000 0.00000 0.00010 0.00010 0.39876 D46 1.96800 0.00000 0.00000 -0.00008 -0.00008 1.96792 D47 1.04059 0.00001 0.00000 0.00009 0.00009 1.04069 D48 -1.91841 0.00000 0.00000 -0.00030 -0.00030 -1.91871 D49 2.97108 0.00001 0.00000 0.00051 0.00051 2.97159 D50 0.01208 0.00000 0.00000 0.00011 0.00011 0.01219 D51 -0.58488 0.00001 0.00000 0.00063 0.00063 -0.58425 D52 2.73930 0.00000 0.00000 0.00024 0.00024 2.73953 D53 0.39558 0.00000 0.00000 0.00009 0.00009 0.39566 D54 2.14240 -0.00001 0.00000 -0.00026 -0.00026 2.14214 D55 -1.38479 -0.00001 0.00000 -0.00014 -0.00014 -1.38493 D56 0.87119 -0.00001 0.00000 -0.00006 -0.00006 0.87113 D57 -0.87099 0.00001 0.00000 -0.00014 -0.00014 -0.87113 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-5.526635D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4111 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1143 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3817 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R10 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0833 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3797 -DE/DX = 0.0001 ! ! R14 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0856 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R17 R(9,13) 2.2758 -DE/DX = 0.0 ! ! R18 R(10,14) 2.276 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7055 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1434 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3429 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9385 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9562 -DE/DX = 0.0 ! ! A6 A(1,2,13) 121.7572 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.0463 -DE/DX = 0.0 ! ! A8 A(3,2,13) 87.4321 -DE/DX = 0.0 ! ! A9 A(8,2,13) 113.3646 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.889 -DE/DX = 0.0 ! ! A11 A(2,3,9) 89.6143 -DE/DX = 0.0 ! ! A12 A(2,3,16) 90.1056 -DE/DX = 0.0 ! ! A13 A(4,3,9) 120.9066 -DE/DX = 0.0 ! ! A14 A(4,3,16) 120.6417 -DE/DX = 0.0 ! ! A15 A(9,3,16) 114.1925 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.8834 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.9102 -DE/DX = 0.0 ! ! A18 A(3,4,15) 120.6467 -DE/DX = 0.0 ! ! A19 A(5,4,10) 89.6162 -DE/DX = 0.0 ! ! A20 A(5,4,15) 90.0811 -DE/DX = 0.0 ! ! A21 A(10,4,15) 114.1954 -DE/DX = 0.0 ! ! A22 A(4,5,6) 99.9287 -DE/DX = 0.0 ! ! A23 A(4,5,11) 102.0419 -DE/DX = 0.0 ! ! A24 A(4,5,14) 87.4216 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.9582 -DE/DX = 0.0 ! ! A26 A(6,5,14) 121.7615 -DE/DX = 0.0 ! ! A27 A(11,5,14) 113.368 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7091 -DE/DX = 0.0 ! ! A29 A(1,6,12) 118.3412 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.142 -DE/DX = 0.0 ! ! A31 A(3,9,13) 79.3747 -DE/DX = 0.0 ! ! A32 A(4,10,14) 79.3819 -DE/DX = 0.0 ! ! A33 A(2,13,9) 81.3179 -DE/DX = 0.0 ! ! A34 A(5,14,10) 81.3364 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6277 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.2481 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 33.5232 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 109.9078 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.7125 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -156.9413 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0086 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 169.7145 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -169.7286 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0056 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 52.0844 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 175.0269 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -70.7808 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 176.9302 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -60.1273 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 54.065 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) -69.7197 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) 53.2227 -DE/DX = 0.0 ! ! D19 D(13,2,3,16) 167.4151 -DE/DX = 0.0 ! ! D20 D(1,2,13,9) -122.7777 -DE/DX = 0.0 ! ! D21 D(3,2,13,9) -22.6744 -DE/DX = 0.0 ! ! D22 D(8,2,13,9) 79.3423 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.0117 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 102.0074 -DE/DX = 0.0 ! ! D25 D(2,3,4,15) -102.488 -DE/DX = 0.0 ! ! D26 D(9,3,4,5) -102.0305 -DE/DX = 0.0 ! ! D27 D(9,3,4,10) -0.0114 -DE/DX = 0.0 ! ! D28 D(9,3,4,15) 155.4932 -DE/DX = 0.0 ! ! D29 D(16,3,4,5) 102.4971 -DE/DX = 0.0 ! ! D30 D(16,3,4,10) -155.4838 -DE/DX = 0.0 ! ! D31 D(16,3,4,15) 0.0208 -DE/DX = 0.0 ! ! D32 D(2,3,9,13) -22.8507 -DE/DX = 0.0 ! ! D33 D(4,3,9,13) 90.2582 -DE/DX = 0.0 ! ! D34 D(16,3,9,13) -112.7932 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -52.0629 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -176.9056 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) 69.7432 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -175.0089 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 60.1484 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) -53.2027 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) 70.7957 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) -54.047 -DE/DX = 0.0 ! ! D43 D(15,4,5,14) -167.3981 -DE/DX = 0.0 ! ! D44 D(3,4,10,14) -90.2625 -DE/DX = 0.0 ! ! D45 D(5,4,10,14) 22.8417 -DE/DX = 0.0 ! ! D46 D(15,4,10,14) 112.7582 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 59.6217 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -109.9169 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 170.2306 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.692 -DE/DX = 0.0 ! ! D51 D(14,5,6,1) -33.5114 -DE/DX = 0.0 ! ! D52 D(14,5,6,12) 156.9501 -DE/DX = 0.0 ! ! D53 D(4,5,14,10) 22.6648 -DE/DX = 0.0 ! ! D54 D(6,5,14,10) 122.7503 -DE/DX = 0.0 ! ! D55 D(11,5,14,10) -79.3428 -DE/DX = 0.0 ! ! D56 D(3,9,13,2) 49.9156 -DE/DX = 0.0 ! ! D57 D(4,10,14,5) -49.9039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H10|OHC15|23-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.373009091,-0.4444765147,-0.2968018356|C,-0.65 08569189,-1.3117703222,0.4969417174|C,1.2944642638,-0.9580193011,-0.25 20610136|C,1.562977517,0.397313898,-0.2414699361|C,-0.1034321923,1.454 793458,0.5183925089|C,-1.0990225927,0.9397697208,-0.2861148637|H,-2.04 34092572,-0.8332335681,-1.062826967|H,-0.7462837945,-2.383175121,0.380 482854|H,1.6990886365,-1.6111421407,0.5109438777|H,2.1835966223,0.8353 763066,0.5301208722|H,0.2169797144,2.4832850402,0.4179598685|H,-1.5684 843393,1.5658854715,-1.0443774407|H,-0.2762584585,-1.0163839206,1.4720 673671|H,0.1276052272,1.0245529344,1.4879012492|H,1.5158118494,0.97676 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YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 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 Jan 23 11:09:24 2018.