Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5472. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\product_min_pm6 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 -2.51301 -1.58076 0.04885 C -0.9979 -1.58076 0.04885 C -0.44597 -0.16968 0.04885 C -0.99564 0.63486 1.20951 C -2.51076 0.63552 1.20902 C -3.06356 -0.7751 1.20773 H -0.62536 -2.12639 0.95541 H -0.62261 -2.13062 -0.85306 H -2.8857 -1.14773 -0.91654 H -2.88861 -2.63498 0.11235 H -0.6231 0.20001 2.17412 H -2.88608 1.18495 2.11114 H -2.88262 1.18212 0.3027 H -2.79756 -1.28082 2.17304 H -4.18211 -0.74004 1.14279 H -0.71459 0.33595 -0.9157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,9) 1.1218 estimate D2E/DX2 ! ! R4 R(1,10) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,7) 1.1218 estimate D2E/DX2 ! ! R7 R(2,8) 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.5154 estimate D2E/DX2 ! ! R9 R(3,16) 1.1217 estimate D2E/DX2 ! ! R10 R(4,5) 1.5151 estimate D2E/DX2 ! ! R11 R(4,11) 1.1218 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,12) 1.121 estimate D2E/DX2 ! ! R14 R(5,13) 1.1218 estimate D2E/DX2 ! ! R15 R(6,14) 1.1218 estimate D2E/DX2 ! ! R16 R(6,15) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,9) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,10) 109.5749 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.5638 estimate D2E/DX2 ! ! A12 A(7,2,8) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A14 A(2,3,16) 109.4252 estimate D2E/DX2 ! ! A15 A(4,3,16) 109.4158 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.4111 estimate D2E/DX2 ! ! A18 A(5,4,11) 109.4233 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A20 A(4,5,12) 109.5589 estimate D2E/DX2 ! ! A21 A(4,5,13) 109.3871 estimate D2E/DX2 ! ! A22 A(6,5,12) 109.5649 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.3914 estimate D2E/DX2 ! ! A24 A(12,5,13) 107.4801 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A26 A(1,6,14) 109.4108 estimate D2E/DX2 ! ! A27 A(1,6,15) 109.5686 estimate D2E/DX2 ! ! A28 A(5,6,14) 109.42 estimate D2E/DX2 ! ! A29 A(5,6,15) 109.5728 estimate D2E/DX2 ! ! A30 A(14,6,15) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -176.5618 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(9,1,2,7) -173.1163 estimate D2E/DX2 ! ! D6 D(9,1,2,8) -55.5279 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(10,1,2,7) -55.5104 estimate D2E/DX2 ! ! D9 D(10,1,2,8) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D11 D(2,1,6,14) -65.9633 estimate D2E/DX2 ! ! D12 D(2,1,6,15) 176.4253 estimate D2E/DX2 ! ! D13 D(9,1,6,5) -65.9498 estimate D2E/DX2 ! ! D14 D(9,1,6,14) 173.0046 estimate D2E/DX2 ! ! D15 D(9,1,6,15) 55.3933 estimate D2E/DX2 ! ! D16 D(10,1,6,5) 176.4437 estimate D2E/DX2 ! ! D17 D(10,1,6,14) 55.3981 estimate D2E/DX2 ! ! D18 D(10,1,6,15) -62.2133 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -65.7573 estimate D2E/DX2 ! ! D21 D(7,2,3,4) -65.7889 estimate D2E/DX2 ! ! D22 D(7,2,3,16) 173.1966 estimate D2E/DX2 ! ! D23 D(8,2,3,4) 176.6237 estimate D2E/DX2 ! ! D24 D(8,2,3,16) 55.6092 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D26 D(2,3,4,11) 65.7936 estimate D2E/DX2 ! ! D27 D(16,3,4,5) 65.7833 estimate D2E/DX2 ! ! D28 D(16,3,4,11) -173.1864 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D30 D(3,4,5,12) 176.6158 estimate D2E/DX2 ! ! D31 D(3,4,5,13) -65.8064 estimate D2E/DX2 ! ! D32 D(11,4,5,6) -65.785 estimate D2E/DX2 ! ! D33 D(11,4,5,12) 55.5927 estimate D2E/DX2 ! ! D34 D(11,4,5,13) 173.1705 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D36 D(4,5,6,14) 65.8876 estimate D2E/DX2 ! ! D37 D(4,5,6,15) -176.4932 estimate D2E/DX2 ! ! D38 D(12,5,6,1) -176.5268 estimate D2E/DX2 ! ! D39 D(12,5,6,14) -55.4866 estimate D2E/DX2 ! ! D40 D(12,5,6,15) 62.1326 estimate D2E/DX2 ! ! D41 D(13,5,6,1) 65.8893 estimate D2E/DX2 ! ! D42 D(13,5,6,14) -173.0704 estimate D2E/DX2 ! ! D43 D(13,5,6,15) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513011 -1.580757 0.048850 2 6 0 -0.997905 -1.580757 0.048850 3 6 0 -0.445974 -0.169679 0.048850 4 6 0 -0.995637 0.634858 1.209511 5 6 0 -2.510762 0.635519 1.209022 6 6 0 -3.063562 -0.775102 1.207726 7 1 0 -0.625356 -2.126391 0.955412 8 1 0 -0.622611 -2.130616 -0.853060 9 1 0 -2.885699 -1.147728 -0.916535 10 1 0 -2.888608 -2.634977 0.112352 11 1 0 -0.623102 0.200013 2.174122 12 1 0 -2.886082 1.184947 2.111136 13 1 0 -2.882617 1.182120 0.302699 14 1 0 -2.797558 -1.280824 2.173041 15 1 0 -4.182110 -0.740041 1.142788 16 1 0 -0.714592 0.335954 -0.915696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 2.163981 1.121768 2.163967 2.797529 3.353688 8 H 2.165502 1.120996 2.165621 3.470042 3.933039 9 H 1.121775 2.164081 2.800144 3.357085 2.799739 10 H 1.120931 2.165680 3.471050 3.934326 3.470100 11 H 3.355545 2.797928 2.164446 1.121761 2.164334 12 H 3.470061 3.932856 3.470182 2.165481 1.120958 13 H 2.799024 3.354112 2.798040 2.163908 1.121816 14 H 2.164050 2.800160 3.358091 2.800919 2.164245 15 H 2.165501 3.470254 3.934555 3.471082 2.165631 16 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 2.799016 0.000000 8 H 3.470230 1.808479 0.000000 9 H 2.164017 3.093722 2.468130 0.000000 10 H 2.165546 2.468141 2.514188 1.808460 0.000000 11 H 2.800110 2.626293 3.820427 4.060531 4.173797 12 H 2.165512 4.172714 4.990262 3.822063 4.311260 13 H 2.163916 4.058018 4.173443 2.629588 3.821845 14 H 1.121760 2.629841 3.822280 3.093697 2.467480 15 H 1.120980 3.821986 4.311281 2.467327 2.515100 16 H 3.355745 3.093889 2.469079 2.629642 3.822258 11 12 13 14 15 11 H 0.000000 12 H 2.468834 0.000000 13 H 3.093892 1.808443 0.000000 14 H 2.630806 2.468136 3.093785 0.000000 15 H 3.822812 2.514551 2.467617 1.808550 0.000000 16 H 3.094160 3.820716 2.626940 4.061159 4.173584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723390 1.158202 -0.221338 2 6 0 -1.441596 -0.092717 0.242263 3 6 0 -0.725596 -1.344551 -0.222520 4 6 0 0.723073 -1.345675 0.222342 5 6 0 1.441480 -0.095112 -0.241973 6 6 0 0.725504 1.157183 0.221252 7 1 0 -1.503596 -0.093248 1.362317 8 1 0 -2.490554 -0.091547 -0.153107 9 1 0 -0.771304 1.222432 -1.340247 10 1 0 -1.241230 2.063052 0.190456 11 1 0 0.769380 -1.408753 1.341370 12 1 0 2.490263 -0.096018 0.153754 13 1 0 1.503951 -0.095701 -1.362047 14 1 0 0.773588 1.222049 1.340102 15 1 0 1.244733 2.060967 -0.191267 16 1 0 -0.772084 -1.407210 -1.341485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7607832 4.4917815 2.6751897 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.367008343675 2.188685476187 -0.418268817915 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.724221094117 -0.175210004198 0.457811109781 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 -1.371176950467 -2.540833872400 -0.420502661257 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 1.366409050613 -2.542957276267 0.420165484604 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 2.724002090919 -0.179736100903 -0.457262097106 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 1.371003874342 2.186758487343 0.418105439519 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 -2.841385169586 -0.176212479664 2.574405213804 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 -4.706464829888 -0.172998700848 -0.289329979531 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 -1.457552432781 2.310061578907 -2.532700517889 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 -2.345584013947 3.898602856948 0.359910551749 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 1.453917785799 -2.662157166114 2.534821942427 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 4.705914313604 -0.181447643914 0.290553329460 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 2.842055961870 -0.180847827366 -2.573896373958 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 1.461868788390 2.309338056135 2.532426300859 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 2.352204957724 3.894662479405 -0.361441642379 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 -1.459027126872 -2.659241412056 -2.535039570300 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 146.9951028666 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) = 0.138940879793 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0066 ********************************************************************** 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 -- -1.08682 -0.94851 -0.91094 -0.75574 -0.74002 Alpha occ. eigenvalues -- -0.69152 -0.57622 -0.55080 -0.54793 -0.50578 Alpha occ. eigenvalues -- -0.48599 -0.45956 -0.44518 -0.43537 -0.42604 Alpha occ. eigenvalues -- -0.40306 -0.28803 Alpha virt. eigenvalues -- -0.02094 0.14695 0.15136 0.16217 0.16876 Alpha virt. eigenvalues -- 0.17373 0.18122 0.20255 0.20348 0.20991 Alpha virt. eigenvalues -- 0.21539 0.22397 0.22615 0.22834 0.22906 Alpha virt. eigenvalues -- 0.23301 0.24056 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08682 -0.94851 -0.91094 -0.75574 -0.74002 1 1 C 1S 0.41358 0.25970 -0.35776 -0.13363 0.36851 2 1PX 0.05969 -0.16852 -0.09328 -0.17358 -0.17191 3 1PY -0.08149 -0.08291 -0.12086 -0.13684 0.08896 4 1PZ 0.03900 0.01911 -0.01801 0.02796 -0.11676 5 2 C 1S 0.35599 0.47001 0.14164 0.34597 -0.14760 6 1PX 0.09747 -0.01326 0.01992 -0.18854 0.03118 7 1PY 0.03725 0.03102 -0.19934 0.05698 0.25722 8 1PZ -0.03509 -0.03238 -0.00720 0.05931 -0.06044 9 3 C 1S 0.25697 0.17976 0.42432 -0.28705 -0.24036 10 1PX 0.03780 -0.12024 0.09394 -0.22318 0.14664 11 1PY 0.11312 0.09760 0.04722 0.09659 -0.05137 12 1PZ 0.02348 0.01543 0.02513 0.02876 -0.00258 13 4 C 1S 0.25701 -0.17950 0.42449 -0.28682 0.24048 14 1PX -0.03759 -0.12055 -0.09376 0.22346 0.14667 15 1PY 0.11319 -0.09737 0.04741 0.09628 0.05107 16 1PZ -0.02346 0.01539 -0.02510 -0.02863 -0.00252 17 5 C 1S 0.35603 -0.46998 0.14189 0.34595 0.14729 18 1PX -0.09741 -0.01335 -0.02023 0.18867 0.03057 19 1PY 0.03743 -0.03108 -0.19934 0.05639 -0.25736 20 1PZ 0.03505 -0.03234 0.00722 -0.05921 -0.06035 21 6 C 1S 0.41357 -0.25985 -0.35767 -0.13392 -0.36840 22 1PX -0.05982 -0.16832 0.09315 0.17319 -0.17221 23 1PY -0.08141 0.08316 -0.12102 -0.13720 -0.08859 24 1PZ -0.03902 0.01912 0.01804 -0.02789 -0.11670 25 7 H 1S 0.14352 0.19011 0.05883 0.19126 -0.10468 26 8 H 1S 0.12384 0.22140 0.05508 0.24469 -0.07178 27 9 H 1S 0.16658 0.10525 -0.14821 -0.07476 0.24047 28 10 H 1S 0.15016 0.12532 -0.19169 -0.07089 0.23049 29 11 H 1S 0.10639 -0.07307 0.17642 -0.14514 0.10799 30 12 H 1S 0.12386 -0.22140 0.05524 0.24469 0.07160 31 13 H 1S 0.14353 -0.19011 0.05890 0.19123 0.10448 32 14 H 1S 0.16653 -0.10529 -0.14821 -0.07489 -0.24044 33 15 H 1S 0.15016 -0.12539 -0.19164 -0.07109 -0.23038 34 16 H 1S 0.10639 0.07320 0.17634 -0.14531 -0.10792 6 7 8 9 10 O O O O O Eigenvalues -- -0.69152 -0.57622 -0.55080 -0.54793 -0.50578 1 1 C 1S -0.06618 -0.01643 0.03632 -0.03027 0.10636 2 1PX -0.03514 -0.23404 -0.13767 0.08752 -0.00794 3 1PY -0.00553 0.35799 0.06382 0.24238 0.04003 4 1PZ 0.23502 -0.09158 0.41292 0.21013 -0.01089 5 2 C 1S 0.12521 -0.02401 -0.06407 0.02128 -0.02932 6 1PX -0.04487 -0.32868 0.10734 -0.02368 0.43154 7 1PY 0.10997 -0.07229 0.16123 -0.05115 -0.18616 8 1PZ 0.25802 -0.08197 0.04543 0.42488 0.13575 9 3 C 1S -0.29116 0.11452 0.10220 0.03822 0.17019 10 1PX 0.08555 -0.05790 0.03698 0.14282 -0.12828 11 1PY -0.00214 -0.15092 -0.06810 -0.09745 0.09591 12 1PZ 0.26757 -0.10181 -0.26148 0.15650 0.22125 13 4 C 1S 0.29121 0.11441 -0.10266 0.03715 -0.17024 14 1PX 0.08545 0.05766 0.03866 -0.14247 -0.12893 15 1PY 0.00191 -0.15105 0.06927 -0.09638 -0.09597 16 1PZ 0.26757 0.10168 -0.25979 -0.15961 0.22116 17 5 C 1S -0.12532 -0.02396 0.06386 0.02196 0.02931 18 1PX -0.04524 0.32870 0.10650 0.02475 0.43186 19 1PY -0.10994 -0.07303 -0.16079 -0.05310 0.18573 20 1PZ 0.25798 0.08205 0.05012 -0.42449 0.13563 21 6 C 1S 0.06629 -0.01643 -0.03593 -0.03067 -0.10634 22 1PX -0.03530 0.23448 -0.13708 -0.08868 -0.00781 23 1PY 0.00576 0.35759 -0.06646 0.24175 -0.04013 24 1PZ 0.23499 0.09185 0.41524 -0.20563 -0.01095 25 7 H 1S 0.22276 -0.04639 -0.00308 0.30285 0.06693 26 8 H 1S 0.02670 0.22184 -0.11392 -0.07817 -0.35170 27 9 H 1S -0.18112 0.08019 -0.25879 -0.14898 0.05929 28 10 H 1S 0.03020 0.24599 0.20705 0.15066 0.07757 29 11 H 1S 0.30819 0.14107 -0.22777 -0.08687 0.07333 30 12 H 1S -0.02678 0.22198 0.11463 -0.07707 0.35162 31 13 H 1S -0.22279 -0.04632 -0.00025 0.30295 -0.06671 32 14 H 1S 0.18113 0.08052 0.26040 -0.14605 -0.05936 33 15 H 1S -0.03020 0.24576 -0.20904 0.14839 -0.07753 34 16 H 1S -0.30818 0.14119 0.22862 -0.08426 -0.07338 11 12 13 14 15 O O O O O Eigenvalues -- -0.48599 -0.45956 -0.44518 -0.43537 -0.42604 1 1 C 1S 0.00655 0.00271 -0.04027 0.00043 0.01495 2 1PX 0.40075 -0.02534 -0.23726 0.07337 0.22092 3 1PY 0.16104 -0.43099 0.11378 -0.15247 -0.10365 4 1PZ -0.01566 0.07609 -0.29851 -0.18950 -0.34025 5 2 C 1S 0.00813 0.09583 0.01257 0.02551 -0.03307 6 1PX -0.03474 0.25332 0.12776 0.05838 -0.20716 7 1PY -0.39086 0.23112 -0.19309 0.17811 0.03231 8 1PZ -0.02316 -0.25266 0.00398 0.35815 0.18037 9 3 C 1S -0.00782 -0.07126 -0.00044 -0.03165 -0.00134 10 1PX -0.35590 0.05431 0.08196 0.11855 0.12158 11 1PY 0.16828 0.09228 0.21800 -0.09835 -0.23681 12 1PZ -0.00366 0.01699 0.31214 -0.23766 0.00275 13 4 C 1S -0.00808 0.07120 -0.00056 0.03160 -0.00128 14 1PX 0.35604 0.05409 -0.08183 0.11858 -0.12195 15 1PY 0.16766 -0.09197 0.21821 0.09839 -0.23665 16 1PZ 0.00388 0.01648 -0.31181 -0.23785 -0.00277 17 5 C 1S 0.00812 -0.09584 0.01278 -0.02554 -0.03305 18 1PX 0.03436 0.25271 -0.12858 0.05777 0.20711 19 1PY -0.39076 -0.23193 -0.19214 -0.17837 0.03201 20 1PZ 0.02340 -0.25263 -0.00407 0.35797 -0.18041 21 6 C 1S 0.00648 -0.00275 -0.04024 -0.00052 0.01494 22 1PX -0.40046 -0.02425 0.23741 0.07417 -0.22105 23 1PY 0.16171 0.43119 0.11255 0.15246 -0.10324 24 1PZ 0.01548 0.07650 0.29858 -0.18896 0.34025 25 7 H 1S -0.01083 -0.15804 0.00261 0.29620 0.15035 26 8 H 1S 0.03701 -0.07051 -0.09113 -0.13197 0.09363 27 9 H 1S 0.00859 -0.07631 0.22771 0.14300 0.28408 28 10 H 1S -0.04544 -0.24631 0.05684 -0.18702 -0.25190 29 11 H 1S 0.00258 0.06163 -0.26715 -0.17268 0.02222 30 12 H 1S 0.03735 0.07031 -0.09137 0.13180 0.09348 31 13 H 1S -0.01102 0.15808 0.00272 -0.29606 0.15045 32 14 H 1S 0.00847 0.07684 0.22782 -0.14249 0.28401 33 15 H 1S -0.04541 0.24631 0.05607 0.18715 -0.25200 34 16 H 1S 0.00262 -0.06208 -0.26727 0.17248 0.02215 16 17 18 19 20 O O V V V Eigenvalues -- -0.40306 -0.28803 -0.02094 0.14695 0.15136 1 1 C 1S -0.02902 -0.06033 0.04217 0.09143 -0.12618 2 1PX -0.20677 0.08141 -0.06862 0.58067 0.12930 3 1PY 0.00324 0.11133 -0.11098 0.15817 0.39634 4 1PZ -0.14033 -0.04008 0.01712 0.07551 -0.11266 5 2 C 1S -0.01550 -0.03002 -0.09249 0.08150 0.14761 6 1PX 0.21053 -0.09459 -0.09138 0.17772 0.15761 7 1PY 0.00277 0.03190 0.17021 0.20219 0.41892 8 1PZ 0.23163 0.04749 0.03810 -0.05298 -0.11936 9 3 C 1S -0.03711 -0.14866 0.22451 0.05029 0.09268 10 1PX -0.28217 0.34946 -0.22969 0.04747 -0.10445 11 1PY 0.02056 0.47148 -0.51539 -0.06648 0.02977 12 1PZ -0.28493 -0.27415 0.24018 0.04989 0.06639 13 4 C 1S -0.03716 -0.14854 -0.22449 -0.05026 0.09263 14 1PX 0.28210 -0.34869 -0.22901 0.04758 0.10443 15 1PY 0.02005 0.47193 0.51579 0.06652 0.02960 16 1PZ 0.28511 0.27415 0.24027 0.04991 -0.06635 17 5 C 1S -0.01547 -0.03001 0.09248 -0.08176 0.14747 18 1PX -0.21051 0.09467 -0.09169 0.17765 -0.15662 19 1PY 0.00329 0.03178 -0.16999 -0.20286 0.41877 20 1PZ -0.23183 -0.04751 0.03805 -0.05317 0.11917 21 6 C 1S -0.02901 -0.06032 -0.04220 -0.09120 -0.12611 22 1PX 0.20675 -0.08122 -0.06843 0.58060 -0.12810 23 1PY 0.00281 0.11144 0.11114 -0.15951 0.39632 24 1PZ 0.14044 0.04006 0.01712 0.07539 0.11228 25 7 H 1S 0.19075 0.04831 -0.04306 -0.01302 0.03290 26 8 H 1S -0.24980 0.06755 0.00855 0.15188 -0.00544 27 9 H 1S 0.12612 0.01128 0.01119 0.02897 -0.03312 28 10 H 1S 0.02725 -0.00371 -0.06603 0.07557 -0.18526 29 11 H 1S 0.24565 0.11822 0.02499 -0.00730 -0.01875 30 12 H 1S -0.24987 0.06752 -0.00851 -0.15189 -0.00553 31 13 H 1S 0.19085 0.04837 0.04308 0.01289 0.03283 32 14 H 1S 0.12620 0.01130 -0.01114 -0.02896 -0.03299 33 15 H 1S 0.02707 -0.00375 0.06603 -0.07545 -0.18543 34 16 H 1S 0.24555 0.11822 -0.02502 0.00730 -0.01878 21 22 23 24 25 V V V V V Eigenvalues -- 0.16217 0.16876 0.17373 0.18122 0.20255 1 1 C 1S 0.18599 -0.08510 -0.15214 -0.04463 -0.09349 2 1PX 0.09211 0.06969 -0.12949 -0.12452 -0.15740 3 1PY -0.26726 0.07663 0.10294 0.04793 0.33488 4 1PZ 0.21066 -0.10217 -0.28656 0.07506 0.21467 5 2 C 1S -0.02033 0.18675 0.12602 -0.05636 0.10552 6 1PX 0.04179 0.30516 0.23144 0.02591 0.19510 7 1PY -0.43424 -0.21748 -0.05373 0.06198 -0.01814 8 1PZ 0.03687 -0.22985 -0.19782 0.19618 -0.07615 9 3 C 1S -0.10414 -0.22147 0.03400 0.22486 -0.09322 10 1PX 0.20591 0.20801 0.30475 0.39380 -0.06727 11 1PY -0.24827 -0.28247 -0.26832 0.12738 -0.13592 12 1PZ -0.07570 -0.17885 0.00988 0.28643 -0.13368 13 4 C 1S 0.10432 -0.22191 -0.03348 -0.22448 0.09423 14 1PX 0.20652 -0.20698 0.30565 0.39386 -0.06675 15 1PY 0.24809 -0.28151 0.26849 -0.12762 0.13658 16 1PZ -0.07577 0.17916 0.00955 0.28624 -0.13347 17 5 C 1S 0.02031 0.18646 -0.12647 0.05614 -0.10589 18 1PX 0.04268 -0.30497 0.23241 0.02626 0.19875 19 1PY 0.43449 -0.21673 0.05373 -0.06162 0.01843 20 1PZ 0.03684 0.22954 -0.19844 0.19602 -0.07208 21 6 C 1S -0.18598 -0.08484 0.15243 0.04471 0.09395 22 1PX 0.09256 -0.06969 -0.12948 -0.12453 -0.15883 23 1PY 0.26745 0.07658 -0.10319 -0.04773 -0.33572 24 1PZ 0.21049 0.10164 -0.28673 0.07496 0.21743 25 7 H 1S -0.02954 0.14100 0.13970 -0.18783 0.00675 26 8 H 1S 0.10104 0.07707 0.05870 0.17269 0.06767 27 9 H 1S 0.12085 -0.06488 -0.23003 0.11551 0.27347 28 10 H 1S 0.04797 0.09654 0.11104 -0.10909 -0.33580 29 11 H 1S 0.01093 -0.02941 0.02524 -0.18518 0.08736 30 12 H 1S -0.10106 0.07656 -0.05888 -0.17302 -0.07226 31 13 H 1S 0.02946 0.14103 -0.14022 0.18779 -0.00234 32 14 H 1S -0.12082 -0.06445 0.23011 -0.11541 -0.27631 33 15 H 1S -0.04818 0.09632 -0.11127 0.10894 0.33777 34 16 H 1S -0.01089 -0.02924 -0.02514 0.18509 -0.08844 26 27 28 29 30 V V V V V Eigenvalues -- 0.20348 0.20991 0.21539 0.22397 0.22615 1 1 C 1S -0.05509 -0.14880 -0.06535 -0.39386 -0.33118 2 1PX -0.04665 0.17570 -0.06078 0.02928 0.11656 3 1PY 0.07580 -0.18865 -0.03166 -0.09582 -0.08671 4 1PZ 0.16235 -0.30496 -0.15649 0.07122 0.27523 5 2 C 1S 0.01952 -0.09127 0.06755 0.21734 -0.06895 6 1PX 0.28038 0.10479 0.24577 -0.05179 0.00076 7 1PY -0.03319 0.15485 -0.01255 0.04901 0.08908 8 1PZ 0.29660 0.11604 0.31292 -0.04143 -0.15317 9 3 C 1S -0.07453 0.04431 -0.19714 -0.08560 0.04890 10 1PX 0.01293 -0.07836 -0.22601 0.01337 -0.03228 11 1PY -0.03799 0.05395 -0.03670 -0.07412 0.01244 12 1PZ 0.02503 0.07408 -0.07077 0.06694 -0.01138 13 4 C 1S -0.07362 0.04432 0.19717 0.08557 0.05013 14 1PX -0.01357 0.07834 -0.22593 0.01346 0.03258 15 1PY -0.03631 0.05364 0.03700 0.07409 0.01309 16 1PZ -0.02665 -0.07401 -0.07061 0.06702 0.01241 17 5 C 1S 0.01833 -0.09108 -0.06782 -0.21747 -0.07084 18 1PX -0.27788 -0.10439 0.24538 -0.05208 -0.00146 19 1PY -0.03248 0.15510 0.01186 -0.04918 0.08926 20 1PZ -0.29797 -0.11552 0.31295 -0.04204 0.15270 21 6 C 1S -0.05382 -0.14908 0.06545 0.39514 -0.33058 22 1PX 0.04459 -0.17587 -0.06042 0.02986 -0.11630 23 1PY 0.07107 -0.18773 0.03190 0.09601 -0.08694 24 1PZ -0.15920 0.30462 -0.15724 0.07232 -0.27507 25 7 H 1S -0.32222 -0.05134 -0.33284 -0.10106 0.15742 26 8 H 1S 0.35712 0.19345 0.26578 -0.20297 -0.01246 27 9 H 1S 0.19898 -0.18291 -0.10514 0.31813 0.43044 28 10 H 1S -0.10434 0.41366 0.10036 0.30286 0.19799 29 11 H 1S 0.08913 0.03445 -0.06797 -0.11129 -0.06750 30 12 H 1S 0.35629 0.19306 -0.26532 0.20343 -0.01045 31 13 H 1S -0.32266 -0.05093 0.33290 0.10070 0.15817 32 14 H 1S 0.19500 -0.18227 0.10573 -0.31993 0.43003 33 15 H 1S -0.09964 0.41328 -0.10099 -0.30347 0.19754 34 16 H 1S 0.08790 0.03454 0.06781 0.11133 -0.06573 31 32 33 34 V V V V Eigenvalues -- 0.22834 0.22906 0.23301 0.24056 1 1 C 1S -0.19716 -0.13320 0.05096 -0.00690 2 1PX -0.04539 0.10985 0.03924 -0.00324 3 1PY -0.15098 -0.00755 0.05388 0.00616 4 1PZ 0.03596 -0.03305 -0.04194 0.02665 5 2 C 1S -0.25315 0.39710 0.25495 -0.04851 6 1PX 0.12298 -0.15961 -0.13609 -0.00335 7 1PY 0.08149 0.00403 0.00412 -0.01183 8 1PZ 0.02116 0.10489 0.16432 -0.12645 9 3 C 1S 0.23324 -0.07764 0.23353 -0.24528 10 1PX -0.01553 0.06634 0.14182 0.02725 11 1PY 0.09114 -0.06009 -0.04389 0.01724 12 1PZ -0.17644 0.01160 -0.21810 0.40808 13 4 C 1S -0.23355 -0.07698 -0.23441 -0.24400 14 1PX -0.01569 -0.06673 0.14181 -0.02764 15 1PY -0.09105 -0.05977 0.04381 0.01740 16 1PZ -0.17714 -0.01132 -0.21959 -0.40689 17 5 C 1S 0.25330 0.39660 -0.25500 -0.04809 18 1PX 0.12313 0.15970 -0.13609 0.00359 19 1PY -0.08140 0.00380 -0.00390 -0.01174 20 1PZ 0.02204 -0.10466 0.16462 0.12591 21 6 C 1S 0.19559 -0.13307 -0.05100 -0.00692 22 1PX -0.04579 -0.10979 0.03917 0.00322 23 1PY 0.15069 -0.00741 -0.05392 0.00615 24 1PZ 0.03472 0.03301 -0.04207 -0.02663 25 7 H 1S 0.14022 -0.34612 -0.29623 0.10941 26 8 H 1S 0.25599 -0.33196 -0.19233 -0.01596 27 9 H 1S 0.16597 0.07198 -0.06008 0.00986 28 10 H 1S 0.18015 0.13860 -0.03084 -0.00814 29 11 H 1S 0.33189 0.08238 0.35671 0.49047 30 12 H 1S -0.25663 -0.33174 0.19220 -0.01622 31 13 H 1S -0.13970 -0.34562 0.29641 0.10871 32 14 H 1S -0.16407 0.07197 0.06021 0.00992 33 15 H 1S -0.17912 0.13848 0.03077 -0.00812 34 16 H 1S -0.33124 0.08309 -0.35488 0.49244 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08944 2 1PX -0.02331 1.00828 3 1PY 0.03934 -0.03974 1.03681 4 1PZ -0.02469 -0.01977 0.03185 1.12628 5 2 C 1S 0.21121 -0.20108 -0.39476 0.14078 1.08630 6 1PX 0.23430 -0.10315 -0.35445 0.12766 -0.04558 7 1PY 0.33572 -0.29022 -0.42790 0.20489 0.01983 8 1PZ -0.14157 0.12475 0.22364 -0.00427 0.02189 9 3 C 1S -0.00245 -0.00061 0.02734 0.01553 0.23937 10 1PX -0.00637 0.01032 -0.02863 -0.01358 -0.23169 11 1PY -0.00671 0.00285 -0.02944 -0.01092 0.28093 12 1PZ 0.01079 -0.00384 0.02778 -0.00035 0.18212 13 4 C 1S 0.00170 -0.02223 -0.03025 -0.00118 -0.01752 14 1PX 0.02627 -0.02937 -0.05767 0.01130 0.00026 15 1PY -0.06477 0.03657 0.12244 -0.02502 0.03671 16 1PZ -0.01324 0.02202 0.04382 -0.00207 0.00538 17 5 C 1S -0.00604 -0.00203 0.01850 0.01292 -0.00615 18 1PX 0.01158 0.01632 -0.00407 0.00632 0.00472 19 1PY 0.00656 -0.02351 -0.01126 0.00872 -0.02949 20 1PZ 0.01308 0.00269 0.01127 -0.00248 -0.00624 21 6 C 1S 0.20843 0.41920 -0.02847 0.13408 -0.00605 22 1PX -0.41930 -0.67154 -0.00332 -0.23650 0.00207 23 1PY -0.02787 0.00448 0.11774 -0.00488 0.01851 24 1PZ -0.13404 -0.23642 0.00521 0.00344 -0.01292 25 7 H 1S 0.00146 0.00749 -0.00017 -0.00929 0.49413 26 8 H 1S -0.01299 -0.00005 0.01422 -0.00727 0.50588 27 9 H 1S 0.50118 -0.02636 0.03458 -0.84706 0.00213 28 10 H 1S 0.51029 -0.39385 0.66217 0.33233 -0.01562 29 11 H 1S -0.00504 0.00418 0.00624 -0.00068 -0.00353 30 12 H 1S 0.03683 0.06158 -0.00192 0.01278 0.00396 31 13 H 1S -0.00998 -0.00674 0.00285 -0.00440 0.00123 32 14 H 1S 0.00229 -0.00604 -0.00655 -0.00856 -0.00790 33 15 H 1S -0.01161 0.00051 0.01677 -0.00546 0.04535 34 16 H 1S -0.00508 0.00659 -0.00032 -0.00271 -0.01266 6 7 8 9 10 6 1PX 1.07249 7 1PY 0.00451 0.93869 8 1PZ 0.03537 0.00647 1.12982 9 3 C 1S 0.24703 -0.45785 -0.13993 1.17389 10 1PX -0.11983 0.42267 0.12406 -0.06775 1.02365 11 1PY 0.25075 -0.23935 -0.19086 -0.07032 0.05840 12 1PZ 0.15611 -0.32787 -0.00842 -0.00657 -0.01550 13 4 C 1S -0.02399 0.04473 -0.01283 0.29229 0.36191 14 1PX 0.00610 0.00547 -0.00330 -0.36210 -0.71043 15 1PY 0.05535 -0.09695 0.00667 -0.21511 0.22366 16 1PZ 0.02645 -0.04182 -0.00410 -0.22246 -0.16413 17 5 C 1S -0.00477 -0.02948 0.00624 -0.01750 -0.00024 18 1PX 0.00092 0.02920 -0.00535 0.02407 0.00608 19 1PY -0.02914 0.03822 0.00808 0.04467 -0.00555 20 1PZ -0.00536 -0.00805 0.00609 0.01285 -0.00332 21 6 C 1S -0.01158 0.00659 -0.01308 0.00172 -0.02638 22 1PX 0.01639 0.02347 0.00267 0.02217 -0.02929 23 1PY 0.00405 -0.01132 -0.01129 -0.03030 0.05790 24 1PZ 0.00631 -0.00874 -0.00247 0.00117 0.01133 25 7 H 1S -0.03528 0.01955 0.84965 0.01254 -0.00342 26 8 H 1S -0.78255 0.00360 -0.31784 -0.01357 0.00527 27 9 H 1S 0.00207 -0.00771 0.00945 -0.00725 0.00876 28 10 H 1S -0.01314 0.01617 0.00545 0.05579 -0.04909 29 11 H 1S 0.00376 0.00606 0.00172 -0.01696 0.00066 30 12 H 1S 0.00098 0.00863 -0.00380 0.03905 0.05898 31 13 H 1S 0.00409 -0.00854 -0.00076 -0.01765 0.00175 32 14 H 1S -0.00176 -0.00812 0.00367 -0.00040 -0.00097 33 15 H 1S 0.04039 0.03528 -0.01665 -0.00938 0.01633 34 16 H 1S -0.00946 0.03580 0.01376 0.53775 -0.06273 11 12 13 14 15 11 1PY 0.91092 12 1PZ 0.00687 1.07319 13 4 C 1S -0.21564 0.22239 1.17387 14 1PX -0.22143 -0.16443 0.06751 1.02342 15 1PY 0.73411 -0.25350 -0.07035 -0.05847 0.91104 16 1PZ 0.25385 -0.09115 0.00658 -0.01544 -0.00695 17 5 C 1S 0.03667 -0.00536 0.23939 0.23222 0.28057 18 1PX -0.05546 0.02649 -0.24797 -0.12113 -0.25112 19 1PY -0.09677 0.04173 -0.45741 -0.42295 -0.23820 20 1PZ -0.00671 -0.00408 0.13979 0.12427 0.19052 21 6 C 1S -0.06472 0.01325 -0.00245 0.00636 -0.00670 22 1PX -0.03633 0.02194 0.00066 0.01035 -0.00291 23 1PY 0.12244 -0.04385 0.02735 0.02860 -0.02950 24 1PZ 0.02498 -0.00207 -0.01550 -0.01355 0.01093 25 7 H 1S -0.01763 0.00297 -0.01765 -0.00169 0.03734 26 8 H 1S 0.02205 -0.01254 0.03906 -0.05896 -0.00113 27 9 H 1S -0.00145 -0.00519 -0.00039 0.00098 -0.00442 28 10 H 1S 0.00363 0.03674 -0.00938 -0.01627 0.04676 29 11 H 1S 0.04623 -0.02403 0.53770 0.06253 -0.08233 30 12 H 1S -0.00120 0.01577 -0.01356 -0.00520 0.02202 31 13 H 1S 0.03735 -0.01664 0.01254 0.00340 -0.01763 32 14 H 1S -0.00438 0.00239 -0.00721 -0.00873 -0.00144 33 15 H 1S 0.04670 -0.01410 0.05579 0.04912 0.00355 34 16 H 1S -0.08201 -0.81934 -0.01696 -0.00060 0.04625 16 17 18 19 20 16 1PZ 1.07318 17 5 C 1S -0.18202 1.08628 18 1PX 0.15666 0.04560 1.07247 19 1PY 0.32744 0.01976 -0.00476 0.93874 20 1PZ -0.00825 -0.02185 0.03533 -0.00656 1.12988 21 6 C 1S -0.01077 0.21122 -0.23371 0.33615 0.14150 22 1PX -0.00389 0.20042 -0.10204 0.28971 0.12431 23 1PY -0.02779 -0.39519 0.35393 -0.42913 -0.22374 24 1PZ -0.00034 -0.14062 0.12714 -0.20489 -0.00412 25 7 H 1S 0.01665 0.00122 -0.00411 -0.00853 0.00076 26 8 H 1S -0.01578 0.00396 -0.00097 0.00864 0.00380 27 9 H 1S -0.00241 -0.00791 0.00175 -0.00812 -0.00368 28 10 H 1S 0.01410 0.04535 -0.04033 0.03535 0.01664 29 11 H 1S 0.81936 -0.01265 0.00953 0.03577 -0.01376 30 12 H 1S 0.01253 0.50588 0.78244 0.00208 0.31813 31 13 H 1S -0.00298 0.49408 0.03567 0.01956 -0.84966 32 14 H 1S 0.00514 0.00211 -0.00207 -0.00770 -0.00947 33 15 H 1S -0.03673 -0.01562 0.01318 0.01614 -0.00543 34 16 H 1S 0.02404 -0.00352 -0.00375 0.00606 -0.00172 21 22 23 24 25 21 6 C 1S 1.08943 22 1PX 0.02338 1.00841 23 1PY 0.03934 0.03977 1.03662 24 1PZ 0.02471 -0.01981 -0.03180 1.12628 25 7 H 1S -0.00999 0.00678 0.00284 0.00442 0.85976 26 8 H 1S 0.03683 -0.06159 -0.00184 -0.01279 0.01464 27 9 H 1S 0.00229 0.00603 -0.00657 0.00856 0.06707 28 10 H 1S -0.01162 -0.00046 0.01677 0.00546 -0.01353 29 11 H 1S -0.00507 -0.00659 -0.00031 0.00270 0.01680 30 12 H 1S -0.01297 0.00007 0.01421 0.00725 -0.00249 31 13 H 1S 0.00146 -0.00748 -0.00016 0.00928 0.00434 32 14 H 1S 0.50123 0.02651 0.03503 0.84701 0.01418 33 15 H 1S 0.51027 0.39487 0.66133 -0.33281 0.00693 34 16 H 1S -0.00504 -0.00417 0.00625 0.00068 0.06556 26 27 28 29 30 26 8 H 1S 0.86583 27 9 H 1S -0.00925 0.86212 28 10 H 1S -0.00167 0.01322 0.86262 29 11 H 1S 0.00301 0.00169 0.00020 0.88000 30 12 H 1S 0.01003 0.00437 -0.01371 -0.00898 0.86582 31 13 H 1S -0.00249 0.01418 0.00693 0.06558 0.01465 32 14 H 1S 0.00436 0.06668 -0.01032 0.01505 -0.00927 33 15 H 1S -0.01370 -0.01034 0.00384 -0.00091 -0.00164 34 16 H 1S -0.00896 0.01508 -0.00091 0.06781 0.00301 31 32 33 34 31 13 H 1S 0.85975 32 14 H 1S 0.06707 0.86212 33 15 H 1S -0.01357 0.01319 0.86262 34 16 H 1S 0.01678 0.00169 0.00021 0.88000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08944 2 1PX 0.00000 1.00828 3 1PY 0.00000 0.00000 1.03681 4 1PZ 0.00000 0.00000 0.00000 1.12628 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08630 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 1.07249 7 1PY 0.00000 0.93869 8 1PZ 0.00000 0.00000 1.12982 9 3 C 1S 0.00000 0.00000 0.00000 1.17389 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02365 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 0.91092 12 1PZ 0.00000 1.07319 13 4 C 1S 0.00000 0.00000 1.17387 14 1PX 0.00000 0.00000 0.00000 1.02342 15 1PY 0.00000 0.00000 0.00000 0.00000 0.91104 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 1.07318 17 5 C 1S 0.00000 1.08628 18 1PX 0.00000 0.00000 1.07247 19 1PY 0.00000 0.00000 0.00000 0.93874 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12988 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 1.08943 22 1PX 0.00000 1.00841 23 1PY 0.00000 0.00000 1.03662 24 1PZ 0.00000 0.00000 0.00000 1.12628 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85976 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 0.86583 27 9 H 1S 0.00000 0.86212 28 10 H 1S 0.00000 0.00000 0.86262 29 11 H 1S 0.00000 0.00000 0.00000 0.88000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86582 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 0.85975 32 14 H 1S 0.00000 0.86212 33 15 H 1S 0.00000 0.00000 0.86262 34 16 H 1S 0.00000 0.00000 0.00000 0.88000 Gross orbital populations: 1 1 1 C 1S 1.08944 2 1PX 1.00828 3 1PY 1.03681 4 1PZ 1.12628 5 2 C 1S 1.08630 6 1PX 1.07249 7 1PY 0.93869 8 1PZ 1.12982 9 3 C 1S 1.17389 10 1PX 1.02365 11 1PY 0.91092 12 1PZ 1.07319 13 4 C 1S 1.17387 14 1PX 1.02342 15 1PY 0.91104 16 1PZ 1.07318 17 5 C 1S 1.08628 18 1PX 1.07247 19 1PY 0.93874 20 1PZ 1.12988 21 6 C 1S 1.08943 22 1PX 1.00841 23 1PY 1.03662 24 1PZ 1.12628 25 7 H 1S 0.85976 26 8 H 1S 0.86583 27 9 H 1S 0.86212 28 10 H 1S 0.86262 29 11 H 1S 0.88000 30 12 H 1S 0.86582 31 13 H 1S 0.85975 32 14 H 1S 0.86212 33 15 H 1S 0.86262 34 16 H 1S 0.88000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.260808 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.227297 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.181651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.181505 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.227373 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.260746 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 0.859757 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865826 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862116 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862622 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879995 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865823 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 0.859751 0.000000 0.000000 0.000000 14 H 0.000000 0.862117 0.000000 0.000000 15 H 0.000000 0.000000 0.862618 0.000000 16 H 0.000000 0.000000 0.000000 0.879996 Mulliken charges: 1 1 C -0.260808 2 C -0.227297 3 C -0.181651 4 C -0.181505 5 C -0.227373 6 C -0.260746 7 H 0.140243 8 H 0.134174 9 H 0.137884 10 H 0.137378 11 H 0.120005 12 H 0.134177 13 H 0.140249 14 H 0.137883 15 H 0.137382 16 H 0.120004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014454 2 C 0.047119 3 C -0.061647 4 C -0.061500 5 C 0.047054 6 C 0.014519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0028 Y= 2.2060 Z= -0.0001 Tot= 2.2060 N-N= 1.469951028666D+02 E-N=-2.522747507127D+02 KE=-2.092259595726D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086824 -1.108914 2 O -0.948507 -0.968780 3 O -0.910938 -0.932379 4 O -0.755736 -0.772297 5 O -0.740017 -0.758083 6 O -0.691517 -0.714633 7 O -0.576216 -0.572940 8 O -0.550797 -0.560250 9 O -0.547934 -0.545631 10 O -0.505780 -0.515822 11 O -0.485988 -0.440620 12 O -0.459564 -0.453571 13 O -0.445176 -0.453891 14 O -0.435367 -0.458866 15 O -0.426038 -0.446128 16 O -0.403062 -0.430118 17 O -0.288030 -0.328376 18 V -0.020942 -0.318100 19 V 0.146947 -0.175566 20 V 0.151361 -0.182140 21 V 0.162169 -0.177707 22 V 0.168757 -0.190171 23 V 0.173729 -0.193581 24 V 0.181221 -0.209260 25 V 0.202553 -0.212281 26 V 0.203476 -0.235500 27 V 0.209908 -0.218688 28 V 0.215387 -0.212050 29 V 0.223972 -0.255230 30 V 0.226149 -0.230786 31 V 0.228339 -0.241714 32 V 0.229063 -0.245630 33 V 0.233013 -0.233527 34 V 0.240564 -0.221260 Total kinetic energy from orbitals=-2.092259595726D+01 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 -0.013711759 -0.002351540 -0.010990433 2 6 0.061325058 -0.010736763 0.006481149 3 6 -0.103774636 0.066375785 0.038868735 4 6 0.024051330 -0.120805690 -0.038862820 5 6 0.012368107 0.061061192 -0.006462015 6 6 -0.007196403 -0.011935221 0.010936331 7 1 -0.000698387 -0.000373140 -0.005719184 8 1 -0.000191781 0.001526075 0.006185666 9 1 0.000397081 -0.004498341 0.004189084 10 1 0.003045006 0.005621062 -0.002783681 11 1 0.002498014 0.019237188 -0.008527548 12 1 0.001337433 -0.000727356 -0.006167206 13 1 -0.000599155 -0.000524870 0.005728232 14 1 -0.004032210 0.002029254 -0.004194610 15 1 0.006358513 0.000776144 0.002806504 16 1 0.018823788 -0.004673781 0.008511797 ------------------------------------------------------------------- Cartesian Forces: Max 0.120805690 RMS 0.029950228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089113607 RMS 0.013365866 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00768 0.00771 0.00877 0.02258 0.02459 Eigenvalues --- 0.03593 0.04184 0.04591 0.04824 0.05061 Eigenvalues --- 0.05404 0.06028 0.06256 0.06922 0.08143 Eigenvalues --- 0.08186 0.08189 0.08395 0.09180 0.09189 Eigenvalues --- 0.11635 0.12217 0.12452 0.16367 0.16468 Eigenvalues --- 0.22401 0.29345 0.29426 0.29566 0.30833 Eigenvalues --- 0.30841 0.30842 0.31380 0.31384 0.31385 Eigenvalues --- 0.31386 0.31386 0.31394 0.31463 0.31465 Eigenvalues --- 0.31467 0.31470 RFO step: Lambda=-6.50063145D-02 EMin= 7.68310313D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.04518040 RMS(Int)= 0.00302164 Iteration 2 RMS(Cart)= 0.00354821 RMS(Int)= 0.00130315 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00130313 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.02003 0.00000 0.04498 0.04434 2.90748 R2 2.86291 0.01523 0.00000 0.04341 0.04305 2.90596 R3 2.11985 -0.00547 0.00000 -0.01088 -0.01088 2.10897 R4 2.11825 -0.00646 0.00000 -0.01282 -0.01282 2.10543 R5 2.86327 -0.01799 0.00000 -0.04088 -0.04016 2.82311 R6 2.11983 -0.00467 0.00000 -0.00929 -0.00929 2.11055 R7 2.11838 -0.00579 0.00000 -0.01149 -0.01149 2.10689 R8 2.86376 -0.08911 0.00000 -0.19262 -0.19236 2.67140 R9 2.11967 -0.01393 0.00000 -0.02770 -0.02770 2.09197 R10 2.86317 -0.01798 0.00000 -0.04085 -0.04013 2.82304 R11 2.11982 -0.01396 0.00000 -0.02775 -0.02775 2.09207 R12 2.86307 0.02005 0.00000 0.04503 0.04439 2.90746 R13 2.11830 -0.00577 0.00000 -0.01144 -0.01144 2.10686 R14 2.11992 -0.00469 0.00000 -0.00932 -0.00932 2.11061 R15 2.11982 -0.00548 0.00000 -0.01090 -0.01090 2.10892 R16 2.11834 -0.00648 0.00000 -0.01286 -0.01286 2.10548 A1 1.94271 -0.00460 0.00000 0.00896 0.00679 1.94951 A2 1.90946 0.00448 0.00000 -0.00247 -0.00182 1.90764 A3 1.91248 -0.00224 0.00000 -0.00405 -0.00355 1.90893 A4 1.90952 -0.00186 0.00000 -0.00958 -0.00888 1.90064 A5 1.91244 0.00628 0.00000 0.01426 0.01484 1.92729 A6 1.87599 -0.00196 0.00000 -0.00776 -0.00806 1.86793 A7 1.94364 -0.02252 0.00000 -0.09016 -0.08906 1.85458 A8 1.90933 0.00782 0.00000 0.02858 0.02762 1.93696 A9 1.91217 0.00574 0.00000 0.02109 0.02169 1.93387 A10 1.90923 0.00468 0.00000 0.02305 0.02302 1.93225 A11 1.91225 0.00973 0.00000 0.02982 0.02942 1.94167 A12 1.87595 -0.00481 0.00000 -0.00946 -0.01017 1.86578 A13 1.94153 0.01837 0.00000 0.02732 0.02386 1.96539 A14 1.90983 0.01046 0.00000 0.07143 0.06874 1.97857 A15 1.90967 0.00064 0.00000 0.05261 0.04709 1.95676 A16 1.94195 0.01836 0.00000 0.02727 0.02381 1.96577 A17 1.90958 0.00063 0.00000 0.05257 0.04707 1.95665 A18 1.90980 0.01045 0.00000 0.07138 0.06870 1.97850 A19 1.94385 -0.02254 0.00000 -0.09021 -0.08911 1.85474 A20 1.91216 0.00973 0.00000 0.02984 0.02943 1.94159 A21 1.90917 0.00470 0.00000 0.02310 0.02306 1.93223 A22 1.91227 0.00574 0.00000 0.02106 0.02166 1.93393 A23 1.90924 0.00782 0.00000 0.02860 0.02765 1.93689 A24 1.87588 -0.00481 0.00000 -0.00945 -0.01017 1.86571 A25 1.94248 -0.00457 0.00000 0.00907 0.00690 1.94939 A26 1.90958 -0.00185 0.00000 -0.00957 -0.00887 1.90071 A27 1.91233 0.00627 0.00000 0.01424 0.01482 1.92715 A28 1.90974 0.00446 0.00000 -0.00256 -0.00191 1.90783 A29 1.91241 -0.00225 0.00000 -0.00404 -0.00355 1.90885 A30 1.87608 -0.00196 0.00000 -0.00776 -0.00807 1.86801 D1 -0.96330 0.00610 0.00000 0.02444 0.02468 -0.93862 D2 1.14929 0.00264 0.00000 0.01416 0.01384 1.16313 D3 -3.08159 0.00474 0.00000 0.03172 0.03156 -3.05002 D4 1.14914 0.00379 0.00000 0.01658 0.01671 1.16585 D5 -3.02145 0.00033 0.00000 0.00630 0.00587 -3.01558 D6 -0.96914 0.00243 0.00000 0.02386 0.02360 -0.94555 D7 -3.08143 0.00273 0.00000 0.00338 0.00387 -3.07756 D8 -0.96884 -0.00074 0.00000 -0.00690 -0.00697 -0.97581 D9 1.08347 0.00136 0.00000 0.01066 0.01076 1.09422 D10 0.96137 0.00360 0.00000 -0.01352 -0.01352 0.94785 D11 -1.15128 0.00220 0.00000 -0.00978 -0.00963 -1.16091 D12 3.07920 0.00200 0.00000 -0.00309 -0.00322 3.07599 D13 -1.15104 0.00219 0.00000 -0.00982 -0.00967 -1.16071 D14 3.01950 0.00080 0.00000 -0.00608 -0.00579 3.01372 D15 0.96679 0.00060 0.00000 0.00061 0.00063 0.96743 D16 3.07952 0.00200 0.00000 -0.00314 -0.00327 3.07626 D17 0.96688 0.00060 0.00000 0.00060 0.00062 0.96750 D18 -1.08583 0.00040 0.00000 0.00729 0.00704 -1.07879 D19 0.96442 0.01138 0.00000 0.08410 0.08381 1.04822 D20 -1.14768 -0.00824 0.00000 -0.04692 -0.04887 -1.19655 D21 -1.14823 0.01300 0.00000 0.09114 0.09166 -1.05657 D22 3.02285 -0.00661 0.00000 -0.03989 -0.04101 2.98184 D23 3.08266 0.01041 0.00000 0.07173 0.07194 -3.12858 D24 0.97056 -0.00920 0.00000 -0.05930 -0.06073 0.90983 D25 -0.96406 -0.03475 0.00000 -0.19488 -0.19810 -1.16216 D26 1.14832 -0.00939 0.00000 -0.05287 -0.05425 1.09406 D27 1.14814 -0.00938 0.00000 -0.05283 -0.05421 1.09393 D28 -3.02267 0.01598 0.00000 0.08918 0.08964 -2.93304 D29 0.96409 0.01137 0.00000 0.08411 0.08381 1.04789 D30 3.08253 0.01040 0.00000 0.07167 0.07188 -3.12877 D31 -1.14854 0.01299 0.00000 0.09112 0.09164 -1.05690 D32 -1.14816 -0.00824 0.00000 -0.04689 -0.04884 -1.19700 D33 0.97028 -0.00920 0.00000 -0.05932 -0.06076 0.90952 D34 3.02240 -0.00661 0.00000 -0.03988 -0.04101 2.98139 D35 -0.96260 0.00609 0.00000 0.02436 0.02460 -0.93799 D36 1.14995 0.00379 0.00000 0.01653 0.01666 1.16661 D37 -3.08039 0.00271 0.00000 0.00326 0.00375 -3.07664 D38 -3.08097 0.00473 0.00000 0.03169 0.03153 -3.04944 D39 -0.96842 0.00243 0.00000 0.02386 0.02359 -0.94484 D40 1.08442 0.00135 0.00000 0.01059 0.01068 1.09510 D41 1.14999 0.00263 0.00000 0.01413 0.01381 1.16379 D42 -3.02065 0.00033 0.00000 0.00629 0.00586 -3.01479 D43 -0.96781 -0.00074 0.00000 -0.00697 -0.00704 -0.97485 Item Value Threshold Converged? Maximum Force 0.089114 0.000450 NO RMS Force 0.013366 0.000300 NO Maximum Displacement 0.193825 0.001800 NO RMS Displacement 0.046947 0.001200 NO Predicted change in Energy=-3.733360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.503664 -1.597401 0.050127 2 6 0 -0.965098 -1.595566 0.053297 3 6 0 -0.548542 -0.160917 0.062258 4 6 0 -1.024845 0.536199 1.196082 5 6 0 -2.512569 0.671518 1.204591 6 6 0 -3.075595 -0.760323 1.206379 7 1 0 -0.566437 -2.128197 0.950367 8 1 0 -0.566658 -2.126430 -0.842510 9 1 0 -2.871032 -1.177415 -0.916384 10 1 0 -2.872128 -2.647107 0.110697 11 1 0 -0.615993 0.125934 2.139551 12 1 0 -2.861814 1.235505 2.100669 13 1 0 -2.862784 1.237719 0.307819 14 1 0 -2.819734 -1.256275 2.172821 15 1 0 -4.187326 -0.720311 1.144451 16 1 0 -0.780967 0.369609 -0.881154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538570 0.000000 3 C 2.426136 1.493927 0.000000 4 C 2.837669 2.419493 1.413644 0.000000 5 C 2.545753 2.976544 2.419768 1.493890 0.000000 6 C 1.537765 2.545865 2.838009 2.426242 1.538561 7 H 2.201141 1.116852 2.158530 2.714686 3.419132 8 H 2.197422 1.114918 2.163834 3.384580 3.975639 9 H 1.116016 2.178926 2.717531 3.287460 2.836474 10 H 1.114145 2.178485 3.403314 3.837180 3.512714 11 H 3.301345 2.727250 2.098090 1.107073 2.183761 12 H 3.515444 3.975453 3.384722 2.163739 1.114903 13 H 2.869368 3.419576 2.715180 2.158509 1.116886 14 H 2.173039 2.836754 3.288252 2.718200 2.179038 15 H 2.191244 3.512754 3.837293 3.403347 2.178444 16 H 2.775625 2.183808 1.107025 2.098127 2.727623 6 7 8 9 10 6 C 0.000000 7 H 2.869232 0.000000 8 H 3.515531 1.792877 0.000000 9 H 2.173002 3.114467 2.493237 0.000000 10 H 2.191317 2.508092 2.548510 1.793012 0.000000 11 H 2.775951 2.549064 3.737415 4.015304 4.110493 12 H 2.197450 4.231601 5.023211 3.863273 4.362885 13 H 2.201107 4.124981 4.232370 2.707695 3.889835 14 H 1.115994 2.707765 3.863385 3.090638 2.487874 15 H 1.114174 3.889814 4.362845 2.487692 2.551653 16 H 3.301493 3.104759 2.505520 2.600557 3.802275 11 12 13 14 15 11 H 0.000000 12 H 2.505269 0.000000 13 H 3.104735 1.792851 0.000000 14 H 2.601554 2.493179 3.114497 0.000000 15 H 3.802733 2.548834 2.507637 1.793073 0.000000 16 H 3.035004 3.737776 2.549752 4.015823 4.110265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735149 1.145922 -0.223687 2 6 0 -1.469596 -0.125745 0.235279 3 6 0 -0.658318 -1.278741 -0.258935 4 6 0 0.657128 -1.279194 0.258745 5 6 0 1.469563 -0.126860 -0.235001 6 6 0 0.736126 1.145508 0.223606 7 1 0 -1.560910 -0.155206 1.348002 8 1 0 -2.505538 -0.154886 -0.175837 9 1 0 -0.774477 1.213104 -1.336985 10 1 0 -1.262809 2.042094 0.176025 11 1 0 0.671234 -1.386101 1.360554 12 1 0 2.505300 -0.157025 0.176516 13 1 0 1.561359 -0.156337 -1.347718 14 1 0 0.775582 1.213251 1.336844 15 1 0 1.264345 2.041112 -0.176718 16 1 0 -0.672606 -1.385349 -1.360723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9731354 4.4580622 2.7396047 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 147.7092163646 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\ps4615\Desktop\TS comp lab\Excercise 1\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000001 0.009043 -0.000231 Ang= -1.04 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) = 0.101127118474 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0048 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 -0.008564779 0.000034415 -0.001798103 2 6 0.040429264 -0.014075437 0.001662838 3 6 -0.058908512 0.042721567 0.006410132 4 6 0.018336839 -0.070413772 -0.006400846 5 6 0.001636109 0.042798134 -0.001660879 6 6 -0.003090621 -0.007991483 0.001762686 7 1 -0.002614390 -0.000978693 -0.004150373 8 1 -0.001883943 0.000426689 0.004124631 9 1 0.000614855 -0.003214218 0.002922828 10 1 0.001906606 0.004694456 -0.000418528 11 1 -0.000378068 0.013412848 0.000488491 12 1 -0.000297014 -0.001907399 -0.004117710 13 1 -0.001860214 -0.002087720 0.004154912 14 1 -0.002758236 0.001755174 -0.002923950 15 1 0.005074016 0.000058943 0.000438003 16 1 0.012358088 -0.005233504 -0.000494130 ------------------------------------------------------------------- Cartesian Forces: Max 0.070413772 RMS 0.017701124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028701103 RMS 0.006325607 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.78D-02 DEPred=-3.73D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 5.0454D-01 1.3476D+00 Trust test= 1.01D+00 RLast= 4.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00769 0.00788 0.00893 0.01946 0.02553 Eigenvalues --- 0.03258 0.03997 0.04650 0.04887 0.05140 Eigenvalues --- 0.05448 0.06211 0.06305 0.07008 0.07545 Eigenvalues --- 0.08261 0.08267 0.08450 0.08485 0.08814 Eigenvalues --- 0.12158 0.12248 0.12339 0.15653 0.15871 Eigenvalues --- 0.22164 0.28834 0.29432 0.29441 0.30431 Eigenvalues --- 0.30841 0.31233 0.31349 0.31382 0.31385 Eigenvalues --- 0.31386 0.31390 0.31425 0.31463 0.31466 Eigenvalues --- 0.31468 0.36224 RFO step: Lambda=-1.07389005D-02 EMin= 7.69141696D-03 Quartic linear search produced a step of 0.77323. Iteration 1 RMS(Cart)= 0.05150947 RMS(Int)= 0.00785920 Iteration 2 RMS(Cart)= 0.01089779 RMS(Int)= 0.00332723 Iteration 3 RMS(Cart)= 0.00011696 RMS(Int)= 0.00332576 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00332576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90748 0.01055 0.03429 0.01616 0.04915 2.95662 R2 2.90596 0.00496 0.03329 -0.00176 0.03205 2.93801 R3 2.10897 -0.00394 -0.00841 -0.00862 -0.01704 2.09193 R4 2.10543 -0.00508 -0.00992 -0.01240 -0.02231 2.08312 R5 2.82311 -0.00087 -0.03105 0.03108 0.00173 2.82484 R6 2.11055 -0.00380 -0.00718 -0.00968 -0.01686 2.09368 R7 2.10689 -0.00419 -0.00888 -0.00921 -0.01809 2.08880 R8 2.67140 -0.02870 -0.14874 0.04462 -0.10546 2.56594 R9 2.09197 -0.00468 -0.02142 0.00669 -0.01473 2.07724 R10 2.82304 -0.00086 -0.03103 0.03106 0.00173 2.82477 R11 2.09207 -0.00469 -0.02146 0.00668 -0.01478 2.07729 R12 2.90746 0.01056 0.03432 0.01613 0.04915 2.95661 R13 2.10686 -0.00418 -0.00885 -0.00921 -0.01805 2.08881 R14 2.11061 -0.00381 -0.00720 -0.00971 -0.01692 2.09369 R15 2.10892 -0.00394 -0.00843 -0.00861 -0.01704 2.09189 R16 2.10548 -0.00509 -0.00995 -0.01240 -0.02235 2.08313 A1 1.94951 0.00136 0.00525 0.03961 0.04010 1.98961 A2 1.90764 0.00122 -0.00141 -0.01240 -0.01336 1.89429 A3 1.90893 -0.00208 -0.00275 -0.00331 -0.00394 1.90499 A4 1.90064 -0.00182 -0.00687 -0.00829 -0.01291 1.88773 A5 1.92729 0.00157 0.01148 -0.01691 -0.00505 1.92224 A6 1.86793 -0.00031 -0.00624 -0.00050 -0.00761 1.86032 A7 1.85458 -0.01391 -0.06887 -0.06340 -0.13315 1.72143 A8 1.93696 0.00269 0.02136 -0.00945 0.01131 1.94827 A9 1.93387 0.00314 0.01677 -0.00567 0.01578 1.94965 A10 1.93225 0.00417 0.01780 0.03301 0.05007 1.98232 A11 1.94167 0.00703 0.02275 0.04340 0.06377 2.00543 A12 1.86578 -0.00276 -0.00787 0.00319 -0.00800 1.85777 A13 1.96539 0.00606 0.01845 -0.01740 -0.01089 1.95450 A14 1.97857 0.00440 0.05315 -0.00178 0.04244 2.02101 A15 1.95676 0.00439 0.03641 0.09951 0.12608 2.08284 A16 1.96577 0.00605 0.01841 -0.01752 -0.01104 1.95473 A17 1.95665 0.00439 0.03639 0.09953 0.12610 2.08275 A18 1.97850 0.00439 0.05312 -0.00180 0.04241 2.02090 A19 1.85474 -0.01392 -0.06891 -0.06343 -0.13324 1.72150 A20 1.94159 0.00703 0.02276 0.04336 0.06373 2.00533 A21 1.93223 0.00418 0.01783 0.03307 0.05017 1.98240 A22 1.93393 0.00314 0.01675 -0.00573 0.01570 1.94963 A23 1.93689 0.00269 0.02138 -0.00939 0.01139 1.94828 A24 1.86571 -0.00276 -0.00786 0.00322 -0.00797 1.85774 A25 1.94939 0.00138 0.00534 0.03963 0.04020 1.98959 A26 1.90071 -0.00181 -0.00686 -0.00827 -0.01288 1.88783 A27 1.92715 0.00156 0.01146 -0.01689 -0.00504 1.92211 A28 1.90783 0.00120 -0.00148 -0.01246 -0.01349 1.89434 A29 1.90885 -0.00208 -0.00275 -0.00330 -0.00393 1.90492 A30 1.86801 -0.00031 -0.00624 -0.00051 -0.00763 1.86038 D1 -0.93862 0.00356 0.01908 0.02355 0.04186 -0.89676 D2 1.16313 0.00156 0.01070 0.01913 0.02921 1.19234 D3 -3.05002 0.00186 0.02441 0.01340 0.03698 -3.01304 D4 1.16585 0.00297 0.01292 0.03029 0.04226 1.20811 D5 -3.01558 0.00097 0.00454 0.02587 0.02961 -2.98597 D6 -0.94555 0.00127 0.01825 0.02014 0.03738 -0.90817 D7 -3.07756 0.00211 0.00299 0.02072 0.02349 -3.05407 D8 -0.97581 0.00010 -0.00539 0.01629 0.01084 -0.96496 D9 1.09422 0.00041 0.00832 0.01056 0.01862 1.11284 D10 0.94785 0.00207 -0.01045 -0.02256 -0.03494 0.91291 D11 -1.16091 0.00090 -0.00745 -0.02668 -0.03484 -1.19575 D12 3.07599 0.00145 -0.00249 -0.01140 -0.01533 3.06066 D13 -1.16071 0.00089 -0.00748 -0.02672 -0.03491 -1.19562 D14 3.01372 -0.00028 -0.00447 -0.03083 -0.03482 2.97890 D15 0.96743 0.00028 0.00049 -0.01555 -0.01530 0.95212 D16 3.07626 0.00145 -0.00253 -0.01143 -0.01540 3.06086 D17 0.96750 0.00028 0.00048 -0.01554 -0.01530 0.95219 D18 -1.07879 0.00083 0.00544 -0.00027 0.00421 -1.07458 D19 1.04822 0.00743 0.06480 0.05362 0.11502 1.16324 D20 -1.19655 -0.00794 -0.03779 -0.06864 -0.10883 -1.30538 D21 -1.05657 0.01034 0.07088 0.08524 0.15632 -0.90025 D22 2.98184 -0.00503 -0.03171 -0.03701 -0.06753 2.91431 D23 -3.12858 0.00656 0.05563 0.03182 0.08340 -3.04518 D24 0.90983 -0.00882 -0.04696 -0.09043 -0.14045 0.76938 D25 -1.16216 -0.02335 -0.15318 -0.14394 -0.30474 -1.46690 D26 1.09406 -0.00819 -0.04195 -0.07495 -0.11876 0.97530 D27 1.09393 -0.00818 -0.04191 -0.07488 -0.11864 0.97529 D28 -2.93304 0.00697 0.06931 -0.00589 0.06734 -2.86570 D29 1.04789 0.00743 0.06480 0.05380 0.11519 1.16309 D30 -3.12877 0.00655 0.05558 0.03189 0.08342 -3.04536 D31 -1.05690 0.01034 0.07086 0.08535 0.15641 -0.90049 D32 -1.19700 -0.00794 -0.03776 -0.06838 -0.10856 -1.30556 D33 0.90952 -0.00882 -0.04698 -0.09029 -0.14033 0.76918 D34 2.98139 -0.00503 -0.03171 -0.03683 -0.06734 2.91405 D35 -0.93799 0.00355 0.01902 0.02331 0.04157 -0.89643 D36 1.16661 0.00297 0.01288 0.03006 0.04199 1.20860 D37 -3.07664 0.00209 0.00290 0.02044 0.02313 -3.05350 D38 -3.04944 0.00185 0.02438 0.01327 0.03683 -3.01262 D39 -0.94484 0.00127 0.01824 0.02001 0.03725 -0.90759 D40 1.09510 0.00040 0.00826 0.01040 0.01839 1.11349 D41 1.16379 0.00155 0.01067 0.01896 0.02901 1.19281 D42 -3.01479 0.00097 0.00453 0.02571 0.02943 -2.98535 D43 -0.97485 0.00010 -0.00545 0.01609 0.01058 -0.96427 Item Value Threshold Converged? Maximum Force 0.028701 0.000450 NO RMS Force 0.006326 0.000300 NO Maximum Displacement 0.224808 0.001800 NO RMS Displacement 0.059680 0.001200 NO Predicted change in Energy=-2.232542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.471565 -1.608395 0.063373 2 6 0 -0.907337 -1.624583 0.034528 3 6 0 -0.667505 -0.149140 0.044701 4 6 0 -1.057272 0.421151 1.213704 5 6 0 -2.518525 0.735931 1.223282 6 6 0 -3.074022 -0.726395 1.193107 7 1 0 -0.488040 -2.147825 0.916523 8 1 0 -0.520317 -2.152913 -0.855906 9 1 0 -2.837448 -1.222727 -0.907627 10 1 0 -2.842312 -2.642811 0.151006 11 1 0 -0.642560 0.046450 2.160261 12 1 0 -2.869708 1.288341 2.113962 13 1 0 -2.852382 1.317869 0.341575 14 1 0 -2.849411 -1.208302 2.164043 15 1 0 -4.172313 -0.694139 1.104301 16 1 0 -0.864467 0.374029 -0.901770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564578 0.000000 3 C 2.320433 1.494844 0.000000 4 C 2.728103 2.366002 1.357836 0.000000 5 C 2.616000 3.095333 2.366152 1.494804 0.000000 6 C 1.554728 2.616022 2.728257 2.320467 1.564572 7 H 2.225583 1.107929 2.187927 2.648014 3.540200 8 H 2.224622 1.105346 2.201787 3.346253 4.081822 9 H 1.107000 2.185057 2.601571 3.220467 2.911842 10 H 1.102338 2.189630 3.310511 3.701832 3.559566 11 H 3.237393 2.716837 2.124729 1.099253 2.207387 12 H 3.571346 4.081675 3.346325 2.201683 1.105349 13 H 2.964024 3.540551 2.648383 2.187951 1.107935 14 H 2.171557 2.912006 3.220893 2.601927 2.185076 15 H 2.193614 3.559524 3.701818 3.310487 2.189582 16 H 2.728419 2.207475 1.099230 2.124765 2.717117 6 7 8 9 10 6 C 0.000000 7 H 2.963826 0.000000 8 H 3.571389 1.772730 0.000000 9 H 2.171496 3.114971 2.497402 0.000000 10 H 2.193699 2.524603 2.577892 1.771261 0.000000 11 H 2.728495 2.526975 3.734891 3.979985 4.013494 12 H 2.224608 4.348958 5.116833 3.928931 4.394076 13 H 2.225589 4.234584 4.349576 2.831140 3.965274 14 H 1.106978 2.831092 3.929003 3.071727 2.471879 15 H 1.102348 3.965140 4.394031 2.471664 2.544602 16 H 3.237527 3.131715 2.550683 2.538173 3.757863 11 12 13 14 15 11 H 0.000000 12 H 2.550416 0.000000 13 H 3.131682 1.772717 0.000000 14 H 2.538623 2.497227 3.114953 0.000000 15 H 3.758015 2.578066 2.524310 1.771295 0.000000 16 H 3.087489 3.735183 2.527557 3.980325 4.013372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748674 1.116715 -0.208837 2 6 0 -1.530906 -0.166202 0.227214 3 6 0 -0.597386 -1.195967 -0.322951 4 6 0 0.597059 -1.196051 0.322819 5 6 0 1.530912 -0.166489 -0.227050 6 6 0 0.748912 1.116633 0.208793 7 1 0 -1.649256 -0.218045 1.327583 8 1 0 -2.550755 -0.187638 -0.198506 9 1 0 -0.799369 1.202029 -1.311381 10 1 0 -1.256405 2.005975 0.199299 11 1 0 0.619322 -1.327866 1.413913 12 1 0 2.550612 -0.188227 0.199022 13 1 0 1.649662 -0.218304 -1.327383 14 1 0 0.799735 1.202257 1.311284 15 1 0 1.256716 2.005686 -0.199728 16 1 0 -0.619760 -1.327700 -1.414030 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2888602 4.2791580 2.7818736 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 148.0701413195 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\ps4615\Desktop\TS comp lab\Excercise 1\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000005 0.008614 -0.000148 Ang= -0.99 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) = 0.808859807512E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0038 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 -0.005197156 -0.001256213 0.001437967 2 6 0.013761622 -0.003715055 -0.000493354 3 6 -0.011368966 0.007973258 -0.016767595 4 6 0.003287855 -0.013497162 0.016774523 5 6 0.001550806 0.014181870 0.000497678 6 6 -0.003070424 -0.004382264 -0.001457850 7 1 -0.001576583 0.000355009 -0.001700619 8 1 -0.001487264 0.001931985 0.001436764 9 1 -0.000423099 -0.001359236 -0.000662702 10 1 0.000062536 0.000178277 0.001206919 11 1 -0.001139333 0.006691055 -0.001838132 12 1 0.001250262 -0.002086299 -0.001437166 13 1 -0.000239070 -0.001604213 0.001698737 14 1 -0.001415281 0.000098934 0.000662466 15 1 0.000188596 -0.000008062 -0.001196081 16 1 0.005815499 -0.003501886 0.001838445 ------------------------------------------------------------------- Cartesian Forces: Max 0.016774523 RMS 0.005683971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010204504 RMS 0.002139164 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.02D-02 DEPred=-2.23D-02 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-01 DXNew= 8.4853D-01 1.9450D+00 Trust test= 9.07D-01 RLast= 6.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00745 0.00803 0.00860 0.01525 0.02742 Eigenvalues --- 0.02800 0.04015 0.04943 0.04961 0.05410 Eigenvalues --- 0.05543 0.06433 0.06438 0.06781 0.06825 Eigenvalues --- 0.07471 0.07632 0.08649 0.08651 0.09485 Eigenvalues --- 0.12205 0.12523 0.13067 0.14688 0.17131 Eigenvalues --- 0.21959 0.28342 0.29143 0.29524 0.30328 Eigenvalues --- 0.30841 0.31216 0.31379 0.31383 0.31385 Eigenvalues --- 0.31390 0.31422 0.31452 0.31465 0.31467 Eigenvalues --- 0.31748 0.39666 RFO step: Lambda=-3.53999412D-03 EMin= 7.45276568D-03 Quartic linear search produced a step of 0.22422. Iteration 1 RMS(Cart)= 0.03791830 RMS(Int)= 0.00184140 Iteration 2 RMS(Cart)= 0.00159690 RMS(Int)= 0.00127456 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00127456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95662 0.00641 0.01102 0.02199 0.03261 2.98924 R2 2.93801 0.00141 0.00719 0.00655 0.01351 2.95152 R3 2.09193 0.00025 -0.00382 0.00357 -0.00025 2.09168 R4 2.08312 -0.00009 -0.00500 0.00306 -0.00194 2.08118 R5 2.82484 0.00192 0.00039 0.00192 0.00285 2.82769 R6 2.09368 -0.00212 -0.00378 -0.00554 -0.00932 2.08436 R7 2.08880 -0.00260 -0.00406 -0.00717 -0.01123 2.07757 R8 2.56594 0.01020 -0.02365 0.05232 0.02865 2.59459 R9 2.07724 -0.00429 -0.00330 -0.01400 -0.01730 2.05994 R10 2.82477 0.00193 0.00039 0.00196 0.00289 2.82766 R11 2.07729 -0.00429 -0.00331 -0.01400 -0.01732 2.05997 R12 2.95661 0.00642 0.01102 0.02200 0.03263 2.98924 R13 2.08881 -0.00260 -0.00405 -0.00716 -0.01121 2.07760 R14 2.09369 -0.00212 -0.00379 -0.00555 -0.00935 2.08435 R15 2.09189 0.00025 -0.00382 0.00358 -0.00024 2.09165 R16 2.08313 -0.00009 -0.00501 0.00307 -0.00194 2.08120 A1 1.98961 0.00082 0.00899 0.01424 0.02148 2.01109 A2 1.89429 -0.00127 -0.00300 -0.00788 -0.01097 1.88332 A3 1.90499 0.00091 -0.00088 0.00303 0.00323 1.90822 A4 1.88773 0.00050 -0.00289 0.00145 -0.00061 1.88711 A5 1.92224 -0.00103 -0.00113 -0.00917 -0.01021 1.91203 A6 1.86032 0.00000 -0.00171 -0.00279 -0.00483 1.85549 A7 1.72143 -0.00095 -0.02985 0.01312 -0.01841 1.70302 A8 1.94827 -0.00068 0.00254 -0.00975 -0.00659 1.94168 A9 1.94965 0.00041 0.00354 -0.00084 0.00388 1.95353 A10 1.98232 0.00085 0.01123 -0.00365 0.00775 1.99007 A11 2.00543 0.00006 0.01430 -0.00632 0.00775 2.01318 A12 1.85777 0.00023 -0.00179 0.00666 0.00397 1.86174 A13 1.95450 -0.00190 -0.00244 -0.01252 -0.01865 1.93585 A14 2.02101 0.00071 0.00952 0.01833 0.02300 2.04401 A15 2.08284 0.00356 0.02827 0.04366 0.06885 2.15169 A16 1.95473 -0.00191 -0.00247 -0.01260 -0.01876 1.93597 A17 2.08275 0.00356 0.02827 0.04367 0.06888 2.15163 A18 2.02090 0.00071 0.00951 0.01837 0.02304 2.04394 A19 1.72150 -0.00096 -0.02987 0.01308 -0.01848 1.70302 A20 2.00533 0.00006 0.01429 -0.00627 0.00779 2.01312 A21 1.98240 0.00085 0.01125 -0.00367 0.00775 1.99015 A22 1.94963 0.00041 0.00352 -0.00084 0.00387 1.95350 A23 1.94828 -0.00068 0.00255 -0.00976 -0.00658 1.94171 A24 1.85774 0.00023 -0.00179 0.00668 0.00399 1.86173 A25 1.98959 0.00082 0.00901 0.01423 0.02149 2.01109 A26 1.88783 0.00050 -0.00289 0.00139 -0.00066 1.88717 A27 1.92211 -0.00103 -0.00113 -0.00911 -0.01015 1.91197 A28 1.89434 -0.00127 -0.00302 -0.00790 -0.01102 1.88333 A29 1.90492 0.00091 -0.00088 0.00307 0.00327 1.90820 A30 1.86038 0.00000 -0.00171 -0.00282 -0.00486 1.85553 D1 -0.89676 -0.00003 0.00939 0.03513 0.04415 -0.85261 D2 1.19234 0.00015 0.00655 0.03416 0.04065 1.23299 D3 -3.01304 0.00026 0.00829 0.03546 0.04384 -2.96920 D4 1.20811 0.00023 0.00948 0.04063 0.04945 1.25756 D5 -2.98597 0.00042 0.00664 0.03966 0.04595 -2.94002 D6 -0.90817 0.00052 0.00838 0.04097 0.04914 -0.85903 D7 -3.05407 0.00003 0.00527 0.03463 0.03948 -3.01458 D8 -0.96496 0.00021 0.00243 0.03367 0.03599 -0.92898 D9 1.11284 0.00032 0.00417 0.03497 0.03918 1.15202 D10 0.91291 -0.00217 -0.00783 -0.07070 -0.07969 0.83322 D11 -1.19575 -0.00144 -0.00781 -0.07087 -0.07918 -1.27494 D12 3.06066 -0.00117 -0.00344 -0.06333 -0.06757 2.99309 D13 -1.19562 -0.00144 -0.00783 -0.07094 -0.07927 -1.27489 D14 2.97890 -0.00071 -0.00781 -0.07110 -0.07876 2.90014 D15 0.95212 -0.00044 -0.00343 -0.06356 -0.06714 0.88498 D16 3.06086 -0.00117 -0.00345 -0.06342 -0.06768 2.99318 D17 0.95219 -0.00044 -0.00343 -0.06359 -0.06717 0.88503 D18 -1.07458 -0.00016 0.00094 -0.05605 -0.05555 -1.13013 D19 1.16324 0.00152 0.02579 -0.00152 0.02353 1.18677 D20 -1.30538 -0.00288 -0.02440 -0.08161 -0.10554 -1.41093 D21 -0.90025 0.00251 0.03505 0.00374 0.03870 -0.86155 D22 2.91431 -0.00189 -0.01514 -0.07634 -0.09037 2.82394 D23 -3.04518 0.00145 0.01870 0.00282 0.02008 -3.02510 D24 0.76938 -0.00296 -0.03149 -0.07726 -0.10899 0.66039 D25 -1.46690 -0.00458 -0.06833 -0.01832 -0.08917 -1.55607 D26 0.97530 -0.00132 -0.02663 0.05300 0.02665 1.00195 D27 0.97529 -0.00132 -0.02660 0.05301 0.02670 1.00198 D28 -2.86570 0.00193 0.01510 0.12433 0.14251 -2.72319 D29 1.16309 0.00152 0.02583 -0.00144 0.02365 1.18674 D30 -3.04536 0.00144 0.01870 0.00291 0.02017 -3.02519 D31 -0.90049 0.00251 0.03507 0.00387 0.03885 -0.86164 D32 -1.30556 -0.00288 -0.02434 -0.08149 -0.10536 -1.41092 D33 0.76918 -0.00296 -0.03147 -0.07715 -0.10885 0.66034 D34 2.91405 -0.00189 -0.01510 -0.07618 -0.09017 2.82388 D35 -0.89643 -0.00004 0.00932 0.03499 0.04395 -0.85248 D36 1.20860 0.00022 0.00941 0.04041 0.04917 1.25777 D37 -3.05350 0.00002 0.00519 0.03439 0.03916 -3.01434 D38 -3.01262 0.00026 0.00826 0.03529 0.04363 -2.96899 D39 -0.90759 0.00052 0.00835 0.04071 0.04885 -0.85874 D40 1.11349 0.00032 0.00412 0.03469 0.03885 1.15234 D41 1.19281 0.00015 0.00651 0.03396 0.04041 1.23322 D42 -2.98535 0.00041 0.00660 0.03938 0.04563 -2.93972 D43 -0.96427 0.00021 0.00237 0.03337 0.03563 -0.92864 Item Value Threshold Converged? Maximum Force 0.010205 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.137107 0.001800 NO RMS Displacement 0.037812 0.001200 NO Predicted change in Energy=-3.060943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.471932 -1.631181 0.076494 2 6 0 -0.891477 -1.625763 0.010627 3 6 0 -0.698602 -0.141945 0.022912 4 6 0 -1.061931 0.389542 1.235611 5 6 0 -2.513864 0.751163 1.247113 6 6 0 -3.095339 -0.718393 1.179965 7 1 0 -0.453316 -2.142745 0.880881 8 1 0 -0.516080 -2.141775 -0.884638 9 1 0 -2.854646 -1.294117 -0.905888 10 1 0 -2.827785 -2.664968 0.208940 11 1 0 -0.620288 0.077222 2.182025 12 1 0 -2.857969 1.288332 2.142524 13 1 0 -2.834872 1.348274 0.377058 14 1 0 -2.921966 -1.198199 2.162234 15 1 0 -4.187588 -0.672549 1.046545 16 1 0 -0.827531 0.383644 -0.923340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581836 0.000000 3 C 2.316332 1.496352 0.000000 4 C 2.723045 2.364549 1.372998 0.000000 5 C 2.654745 3.132222 2.364632 1.496333 0.000000 6 C 1.561880 2.654747 2.723126 2.316326 1.581840 7 H 2.232385 1.102995 2.190771 2.628444 3.571370 8 H 2.238267 1.099405 2.203698 3.346786 4.111520 9 H 1.106869 2.191808 2.615090 3.261066 2.989100 10 H 1.101312 2.206482 3.306610 3.674551 3.584174 11 H 3.283365 2.772845 2.171620 1.090089 2.216729 12 H 3.597369 4.111450 3.346836 2.203649 1.099418 13 H 3.016492 3.571548 2.628654 2.190799 1.102989 14 H 2.177227 2.989165 3.261244 2.615202 2.191804 15 H 2.191678 3.584144 3.674559 3.306586 2.206475 16 H 2.786260 2.216777 1.090073 2.171646 2.773023 6 7 8 9 10 6 C 0.000000 7 H 3.016375 0.000000 8 H 3.597386 1.766635 0.000000 9 H 2.177195 3.111125 2.487542 0.000000 10 H 2.191719 2.522365 2.610292 1.767143 0.000000 11 H 2.786218 2.578586 3.786718 4.050696 4.035556 12 H 2.238261 4.375658 5.139435 3.995231 4.400937 13 H 2.232402 4.255921 4.375971 2.937444 4.016769 14 H 1.106853 2.937391 3.995254 3.070360 2.444513 15 H 1.101322 4.016678 4.400917 2.444397 2.553504 16 H 3.283494 3.126962 2.544846 2.631422 3.817998 11 12 13 14 15 11 H 0.000000 12 H 2.544713 0.000000 13 H 3.126958 1.766635 0.000000 14 H 2.631504 2.487432 3.111104 0.000000 15 H 3.817997 2.610385 2.522257 1.767164 0.000000 16 H 3.127321 3.786906 2.578946 4.050883 4.035588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759281 1.124965 -0.182414 2 6 0 -1.550126 -0.183562 0.223201 3 6 0 -0.591021 -1.179204 -0.349410 4 6 0 0.590861 -1.179229 0.349359 5 6 0 1.550131 -0.183710 -0.223140 6 6 0 0.759398 1.124916 0.182392 7 1 0 -1.671192 -0.254536 1.317232 8 1 0 -2.561319 -0.202382 -0.207875 9 1 0 -0.850150 1.251598 -1.278254 10 1 0 -1.247395 2.001513 0.271784 11 1 0 0.652052 -1.368468 1.421150 12 1 0 2.561252 -0.202664 0.208129 13 1 0 1.671401 -0.254672 -1.317144 14 1 0 0.850339 1.251658 1.278197 15 1 0 1.247542 2.001374 -0.271972 16 1 0 -0.652297 -1.368481 -1.421174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2809939 4.2039795 2.7485684 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 147.6069839416 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\ps4615\Desktop\TS comp lab\Excercise 1\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000003 -0.001588 -0.000025 Ang= -0.18 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) = 0.782550091705E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0037 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 -0.001063169 0.001400826 0.001167306 2 6 0.001298547 0.002393679 0.001528176 3 6 -0.003602901 0.004514555 0.004766693 4 6 0.002903701 -0.004995688 -0.004762730 5 6 0.002698012 0.000340038 -0.001519394 6 6 0.000911858 -0.001497899 -0.001177267 7 1 -0.000870989 -0.000163760 -0.000057150 8 1 -0.001475984 0.001044007 -0.000341845 9 1 0.000077512 -0.000748744 0.000001614 10 1 0.001099808 0.000050946 0.001422513 11 1 -0.001542734 0.000411510 -0.003747115 12 1 0.000431402 -0.001755376 0.000336649 13 1 -0.000466375 -0.000753664 0.000053909 14 1 -0.000667294 0.000341330 0.000000430 15 1 0.000451800 0.001006070 -0.001415986 16 1 -0.000183192 -0.001587831 0.003744198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004995688 RMS 0.001987562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010257509 RMS 0.001483092 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.63D-03 DEPred=-3.06D-03 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 1.4270D+00 1.3238D+00 Trust test= 8.60D-01 RLast= 4.41D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.00782 0.01007 0.01298 0.02648 Eigenvalues --- 0.02767 0.03986 0.04622 0.04924 0.05390 Eigenvalues --- 0.05569 0.06357 0.06384 0.06778 0.06826 Eigenvalues --- 0.07377 0.07755 0.08857 0.08860 0.09817 Eigenvalues --- 0.12287 0.12996 0.13548 0.14694 0.17434 Eigenvalues --- 0.21910 0.27657 0.28995 0.29554 0.30841 Eigenvalues --- 0.31038 0.31115 0.31374 0.31383 0.31385 Eigenvalues --- 0.31390 0.31416 0.31452 0.31465 0.31467 Eigenvalues --- 0.31786 0.47216 RFO step: Lambda=-1.48779323D-03 EMin= 6.00273174D-03 Quartic linear search produced a step of 0.04805. Iteration 1 RMS(Cart)= 0.03821890 RMS(Int)= 0.00080708 Iteration 2 RMS(Cart)= 0.00092094 RMS(Int)= 0.00025244 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98924 -0.00160 0.00157 0.00448 0.00602 2.99525 R2 2.95152 -0.00443 0.00065 -0.00778 -0.00720 2.94433 R3 2.09168 -0.00026 -0.00001 -0.00118 -0.00119 2.09049 R4 2.08118 -0.00023 -0.00009 -0.00165 -0.00174 2.07943 R5 2.82769 -0.00191 0.00014 -0.00573 -0.00556 2.82214 R6 2.08436 -0.00031 -0.00045 -0.00368 -0.00413 2.08023 R7 2.07757 -0.00072 -0.00054 -0.00543 -0.00597 2.07160 R8 2.59459 -0.01026 0.00138 -0.02871 -0.02728 2.56731 R9 2.05994 -0.00399 -0.00083 -0.01704 -0.01787 2.04207 R10 2.82766 -0.00190 0.00014 -0.00570 -0.00553 2.82213 R11 2.05997 -0.00400 -0.00083 -0.01705 -0.01788 2.04208 R12 2.98924 -0.00160 0.00157 0.00449 0.00603 2.99527 R13 2.07760 -0.00072 -0.00054 -0.00544 -0.00598 2.07162 R14 2.08435 -0.00031 -0.00045 -0.00369 -0.00413 2.08021 R15 2.09165 -0.00025 -0.00001 -0.00116 -0.00118 2.09047 R16 2.08120 -0.00023 -0.00009 -0.00166 -0.00175 2.07944 A1 2.01109 -0.00091 0.00103 0.01087 0.01096 2.02205 A2 1.88332 -0.00013 -0.00053 -0.00630 -0.00656 1.87676 A3 1.90822 0.00017 0.00016 -0.00484 -0.00439 1.90383 A4 1.88711 0.00038 -0.00003 0.00263 0.00281 1.88992 A5 1.91203 0.00039 -0.00049 -0.00677 -0.00688 1.90515 A6 1.85549 0.00017 -0.00023 0.00417 0.00378 1.85927 A7 1.70302 0.00069 -0.00088 0.00048 -0.00102 1.70200 A8 1.94168 0.00005 -0.00032 -0.00457 -0.00485 1.93684 A9 1.95353 -0.00156 0.00019 -0.01420 -0.01370 1.93983 A10 1.99007 -0.00020 0.00037 0.00640 0.00684 1.99691 A11 2.01318 0.00013 0.00037 0.00136 0.00193 2.01511 A12 1.86174 0.00076 0.00019 0.00840 0.00842 1.87016 A13 1.93585 -0.00025 -0.00090 -0.01652 -0.01811 1.91774 A14 2.04401 0.00050 0.00111 0.00461 0.00582 2.04983 A15 2.15169 -0.00014 0.00331 0.01147 0.01489 2.16658 A16 1.93597 -0.00025 -0.00090 -0.01660 -0.01819 1.91778 A17 2.15163 -0.00014 0.00331 0.01150 0.01492 2.16655 A18 2.04394 0.00050 0.00111 0.00465 0.00587 2.04981 A19 1.70302 0.00069 -0.00089 0.00046 -0.00105 1.70198 A20 2.01312 0.00013 0.00037 0.00140 0.00197 2.01510 A21 1.99015 -0.00020 0.00037 0.00636 0.00680 1.99694 A22 1.95350 -0.00156 0.00019 -0.01419 -0.01369 1.93981 A23 1.94171 0.00005 -0.00032 -0.00457 -0.00486 1.93685 A24 1.86173 0.00076 0.00019 0.00842 0.00843 1.87016 A25 2.01109 -0.00091 0.00103 0.01087 0.01096 2.02205 A26 1.88717 0.00038 -0.00003 0.00259 0.00277 1.88994 A27 1.91197 0.00040 -0.00049 -0.00672 -0.00682 1.90514 A28 1.88333 -0.00013 -0.00053 -0.00631 -0.00658 1.87674 A29 1.90820 0.00017 0.00016 -0.00481 -0.00437 1.90383 A30 1.85553 0.00016 -0.00023 0.00414 0.00376 1.85928 D1 -0.85261 0.00044 0.00212 0.04234 0.04470 -0.80791 D2 1.23299 0.00059 0.00195 0.04816 0.05012 1.28312 D3 -2.96920 0.00054 0.00211 0.04620 0.04844 -2.92076 D4 1.25756 0.00024 0.00238 0.04820 0.05064 1.30820 D5 -2.94002 0.00039 0.00221 0.05402 0.05606 -2.88395 D6 -0.85903 0.00033 0.00236 0.05206 0.05438 -0.80465 D7 -3.01458 0.00045 0.00190 0.04720 0.04931 -2.96527 D8 -0.92898 0.00060 0.00173 0.05301 0.05474 -0.87424 D9 1.15202 0.00055 0.00188 0.05105 0.05305 1.20507 D10 0.83322 -0.00077 -0.00383 -0.07615 -0.07997 0.75325 D11 -1.27494 -0.00029 -0.00381 -0.07713 -0.08086 -1.35579 D12 2.99309 -0.00090 -0.00325 -0.07989 -0.08319 2.90990 D13 -1.27489 -0.00029 -0.00381 -0.07717 -0.08091 -1.35580 D14 2.90014 0.00020 -0.00378 -0.07816 -0.08179 2.81835 D15 0.88498 -0.00042 -0.00323 -0.08092 -0.08413 0.80086 D16 2.99318 -0.00090 -0.00325 -0.07996 -0.08327 2.90991 D17 0.88503 -0.00042 -0.00323 -0.08095 -0.08415 0.80087 D18 -1.13013 -0.00103 -0.00267 -0.08371 -0.08649 -1.21662 D19 1.18677 0.00111 0.00113 0.01670 0.01746 1.20423 D20 -1.41093 0.00099 -0.00507 0.01390 0.00871 -1.40221 D21 -0.86155 0.00074 0.00186 0.01929 0.02107 -0.84049 D22 2.82394 0.00062 -0.00434 0.01648 0.01232 2.83626 D23 -3.02510 -0.00026 0.00096 0.00079 0.00146 -3.02364 D24 0.66039 -0.00038 -0.00524 -0.00201 -0.00728 0.65310 D25 -1.55607 -0.00056 -0.00428 -0.05272 -0.05676 -1.61282 D26 1.00195 -0.00020 0.00128 -0.05307 -0.05172 0.95023 D27 1.00198 -0.00020 0.00128 -0.05307 -0.05172 0.95027 D28 -2.72319 0.00016 0.00685 -0.05343 -0.04668 -2.76987 D29 1.18674 0.00111 0.00114 0.01675 0.01751 1.20425 D30 -3.02519 -0.00026 0.00097 0.00086 0.00153 -3.02365 D31 -0.86164 0.00073 0.00187 0.01938 0.02116 -0.84048 D32 -1.41092 0.00099 -0.00506 0.01395 0.00877 -1.40215 D33 0.66034 -0.00038 -0.00523 -0.00195 -0.00721 0.65313 D34 2.82388 0.00062 -0.00433 0.01657 0.01242 2.83630 D35 -0.85248 0.00044 0.00211 0.04223 0.04458 -0.80790 D36 1.25777 0.00024 0.00236 0.04803 0.05046 1.30822 D37 -3.01434 0.00045 0.00188 0.04700 0.04910 -2.96524 D38 -2.96899 0.00054 0.00210 0.04605 0.04827 -2.92071 D39 -0.85874 0.00033 0.00235 0.05185 0.05415 -0.80459 D40 1.15234 0.00055 0.00187 0.05081 0.05280 1.20513 D41 1.23322 0.00059 0.00194 0.04799 0.04994 1.28316 D42 -2.93972 0.00039 0.00219 0.05379 0.05582 -2.88390 D43 -0.92864 0.00060 0.00171 0.05276 0.05446 -0.87418 Item Value Threshold Converged? Maximum Force 0.010258 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.136201 0.001800 NO RMS Displacement 0.038252 0.001200 NO Predicted change in Energy=-8.355769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463570 -1.644229 0.095239 2 6 0 -0.881467 -1.609589 0.005565 3 6 0 -0.717491 -0.125264 0.018627 4 6 0 -1.053289 0.365858 1.239990 5 6 0 -2.495159 0.754605 1.252149 6 6 0 -3.104415 -0.705824 1.161214 7 1 0 -0.426720 -2.125184 0.865305 8 1 0 -0.525557 -2.115034 -0.899756 9 1 0 -2.859880 -1.362426 -0.898384 10 1 0 -2.790793 -2.678283 0.281014 11 1 0 -0.621405 0.025276 2.170168 12 1 0 -2.836649 1.269842 2.157517 13 1 0 -2.808712 1.366568 0.392527 14 1 0 -2.987365 -1.178135 2.154677 15 1 0 -4.186439 -0.633233 0.974608 16 1 0 -0.876274 0.401593 -0.911396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585020 0.000000 3 C 2.315581 1.493412 0.000000 4 C 2.709207 2.335748 1.358562 0.000000 5 C 2.663427 3.122080 2.335775 1.493406 0.000000 6 C 1.558072 2.663420 2.709236 2.315562 1.585029 7 H 2.230040 1.100811 2.191139 2.595817 3.566689 8 H 2.228803 1.096245 2.199875 3.318409 4.092047 9 H 1.106237 2.189139 2.638429 3.289891 3.039676 10 H 1.100389 2.205335 3.299293 3.633917 3.579836 11 H 3.238232 2.725053 2.158940 1.080625 2.210347 12 H 3.589427 4.092035 3.318434 2.199867 1.096256 13 H 3.045062 3.566724 2.595875 2.191147 1.100801 14 H 2.175521 3.039677 3.289920 2.638412 2.189134 15 H 2.182586 3.579825 3.633941 3.299279 2.205346 16 H 2.778166 2.210361 1.080617 2.158952 2.725130 6 7 8 9 10 6 C 0.000000 7 H 3.045028 0.000000 8 H 3.589425 1.767855 0.000000 9 H 2.175515 3.100430 2.452648 0.000000 10 H 2.182591 2.497230 2.615867 1.768399 0.000000 11 H 2.778099 2.522904 3.743600 4.043822 3.947705 12 H 2.228806 4.359331 5.113262 4.033349 4.371620 13 H 2.230051 4.253203 4.359397 3.019350 4.046428 14 H 1.106231 3.019319 4.033341 3.061274 2.408256 15 H 1.100394 4.046400 4.371616 2.408231 2.571212 16 H 3.238317 3.121436 2.540973 2.654548 3.817442 11 12 13 14 15 11 H 0.000000 12 H 2.540947 0.000000 13 H 3.121439 1.767859 0.000000 14 H 2.654469 2.452614 3.100419 0.000000 15 H 3.817389 2.615894 2.497229 1.768406 0.000000 16 H 3.114901 3.743682 2.523036 4.043890 3.947793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762419 1.127717 -0.159964 2 6 0 -1.546640 -0.198660 0.211533 3 6 0 -0.571598 -1.170677 -0.367048 4 6 0 0.571550 -1.170669 0.367050 5 6 0 1.546643 -0.198713 -0.211530 6 6 0 0.762455 1.127698 0.159953 7 1 0 -1.682522 -0.284129 1.300577 8 1 0 -2.545292 -0.207361 -0.240542 9 1 0 -0.889228 1.296742 -1.245832 10 1 0 -1.237790 1.980719 0.347251 11 1 0 0.606773 -1.335921 1.434384 12 1 0 2.545283 -0.207442 0.240597 13 1 0 1.682568 -0.284189 -1.300558 14 1 0 0.889283 1.296726 1.245812 15 1 0 1.237841 1.980682 -0.347288 16 1 0 -0.606863 -1.336004 -1.434361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2991693 4.2341559 2.7647281 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 147.8742510289 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\ps4615\Desktop\TS comp lab\Excercise 1\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000002 0.001676 -0.000017 Ang= -0.19 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) = 0.775646556355E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0037 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 0.000083322 0.000442591 -0.000444850 2 6 -0.002079234 -0.000787466 -0.000803683 3 6 0.004486391 -0.003839928 -0.003098162 4 6 -0.001938027 0.005577172 0.003100786 5 6 -0.001494475 -0.001652322 0.000809773 6 6 0.000439883 -0.000080513 0.000441393 7 1 0.000149744 -0.000549328 0.000435882 8 1 0.000023061 -0.000040854 -0.001365292 9 1 -0.000175866 -0.000584143 -0.000106386 10 1 0.000859423 -0.000662231 0.000913267 11 1 0.000867100 -0.000152428 0.000686790 12 1 -0.000030016 0.000034517 0.001361001 13 1 -0.000456257 0.000341010 -0.000439288 14 1 -0.000608452 0.000047123 0.000107649 15 1 -0.000300165 0.001042557 -0.000911564 16 1 0.000173567 0.000864241 -0.000687315 ------------------------------------------------------------------- Cartesian Forces: Max 0.005577172 RMS 0.001534236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006200591 RMS 0.000889141 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -6.90D-04 DEPred=-8.36D-04 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 2.2264D+00 1.0642D+00 Trust test= 8.26D-01 RLast= 3.55D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00778 0.01147 0.01296 0.02607 Eigenvalues --- 0.02770 0.04078 0.04916 0.05305 0.05379 Eigenvalues --- 0.05614 0.06424 0.06537 0.06769 0.06836 Eigenvalues --- 0.07292 0.07657 0.08932 0.08949 0.09881 Eigenvalues --- 0.12317 0.13078 0.13525 0.14698 0.17557 Eigenvalues --- 0.21916 0.28171 0.29165 0.29554 0.30662 Eigenvalues --- 0.30841 0.31037 0.31383 0.31385 0.31390 Eigenvalues --- 0.31400 0.31413 0.31465 0.31467 0.31516 Eigenvalues --- 0.32026 0.58742 RFO step: Lambda=-6.09329212D-04 EMin= 4.15891538D-03 Quartic linear search produced a step of -0.07344. Iteration 1 RMS(Cart)= 0.02369170 RMS(Int)= 0.00033160 Iteration 2 RMS(Cart)= 0.00036721 RMS(Int)= 0.00005676 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99525 -0.00010 -0.00044 -0.00285 -0.00331 2.99194 R2 2.94433 0.00131 0.00053 -0.00226 -0.00177 2.94256 R3 2.09049 0.00001 0.00009 -0.00013 -0.00004 2.09044 R4 2.07943 0.00052 0.00013 0.00143 0.00156 2.08099 R5 2.82214 0.00149 0.00041 0.00104 0.00148 2.82362 R6 2.08023 0.00066 0.00030 0.00161 0.00191 2.08214 R7 2.07160 0.00115 0.00044 0.00243 0.00287 2.07448 R8 2.56731 0.00620 0.00200 0.00329 0.00532 2.57263 R9 2.04207 0.00099 0.00131 -0.00292 -0.00161 2.04046 R10 2.82213 0.00149 0.00041 0.00105 0.00148 2.82361 R11 2.04208 0.00099 0.00131 -0.00293 -0.00162 2.04047 R12 2.99527 -0.00011 -0.00044 -0.00286 -0.00332 2.99195 R13 2.07162 0.00115 0.00044 0.00242 0.00286 2.07448 R14 2.08021 0.00066 0.00030 0.00161 0.00192 2.08213 R15 2.09047 0.00001 0.00009 -0.00012 -0.00003 2.09044 R16 2.07944 0.00052 0.00013 0.00142 0.00155 2.08099 A1 2.02205 0.00078 -0.00080 0.01029 0.00924 2.03129 A2 1.87676 -0.00030 0.00048 -0.00097 -0.00047 1.87628 A3 1.90383 -0.00065 0.00032 -0.01193 -0.01153 1.89230 A4 1.88992 -0.00004 -0.00021 0.00397 0.00379 1.89372 A5 1.90515 -0.00008 0.00050 -0.00467 -0.00405 1.90110 A6 1.85927 0.00026 -0.00028 0.00315 0.00284 1.86211 A7 1.70200 0.00034 0.00008 0.01308 0.01303 1.71503 A8 1.93684 -0.00065 0.00036 -0.00584 -0.00550 1.93134 A9 1.93983 0.00022 0.00101 -0.00864 -0.00757 1.93226 A10 1.99691 0.00006 -0.00050 0.00083 0.00037 1.99728 A11 2.01511 -0.00026 -0.00014 -0.00502 -0.00507 2.01004 A12 1.87016 0.00025 -0.00062 0.00483 0.00417 1.87433 A13 1.91774 0.00012 0.00133 0.00545 0.00669 1.92443 A14 2.04983 -0.00016 -0.00043 0.00274 0.00235 2.05218 A15 2.16658 -0.00053 -0.00109 -0.00586 -0.00694 2.15964 A16 1.91778 0.00012 0.00134 0.00541 0.00666 1.92444 A17 2.16655 -0.00053 -0.00110 -0.00584 -0.00693 2.15962 A18 2.04981 -0.00016 -0.00043 0.00276 0.00237 2.05218 A19 1.70198 0.00034 0.00008 0.01308 0.01304 1.71502 A20 2.01510 -0.00026 -0.00015 -0.00498 -0.00504 2.01005 A21 1.99694 0.00006 -0.00050 0.00079 0.00033 1.99727 A22 1.93981 0.00022 0.00101 -0.00862 -0.00755 1.93226 A23 1.93685 -0.00066 0.00036 -0.00586 -0.00552 1.93134 A24 1.87016 0.00025 -0.00062 0.00484 0.00417 1.87434 A25 2.02205 0.00078 -0.00081 0.01029 0.00924 2.03129 A26 1.88994 -0.00004 -0.00020 0.00395 0.00377 1.89371 A27 1.90514 -0.00008 0.00050 -0.00464 -0.00403 1.90111 A28 1.87674 -0.00030 0.00048 -0.00096 -0.00047 1.87628 A29 1.90383 -0.00065 0.00032 -0.01193 -0.01153 1.89230 A30 1.85928 0.00026 -0.00028 0.00314 0.00282 1.86211 D1 -0.80791 0.00005 -0.00328 0.03396 0.03071 -0.77721 D2 1.28312 0.00005 -0.00368 0.03950 0.03580 1.31891 D3 -2.92076 0.00008 -0.00356 0.03608 0.03255 -2.88821 D4 1.30820 0.00029 -0.00372 0.04520 0.04148 1.34968 D5 -2.88395 0.00029 -0.00412 0.05073 0.04657 -2.83739 D6 -0.80465 0.00031 -0.00399 0.04731 0.04333 -0.76132 D7 -2.96527 0.00011 -0.00362 0.04228 0.03871 -2.92656 D8 -0.87424 0.00011 -0.00402 0.04782 0.04380 -0.83044 D9 1.20507 0.00013 -0.00390 0.04440 0.04055 1.24562 D10 0.75325 -0.00005 0.00587 -0.04909 -0.04321 0.71004 D11 -1.35579 -0.00016 0.00594 -0.05778 -0.05184 -1.40763 D12 2.90990 -0.00040 0.00611 -0.06118 -0.05508 2.85483 D13 -1.35580 -0.00016 0.00594 -0.05779 -0.05184 -1.40764 D14 2.81835 -0.00026 0.00601 -0.06649 -0.06047 2.75788 D15 0.80086 -0.00051 0.00618 -0.06988 -0.06371 0.73715 D16 2.90991 -0.00040 0.00612 -0.06120 -0.05510 2.85482 D17 0.80087 -0.00051 0.00618 -0.06990 -0.06372 0.73715 D18 -1.21662 -0.00076 0.00635 -0.07329 -0.06696 -1.28358 D19 1.20423 -0.00134 -0.00128 -0.01754 -0.01887 1.18536 D20 -1.40221 -0.00025 -0.00064 -0.01936 -0.02002 -1.42223 D21 -0.84049 -0.00080 -0.00155 -0.01863 -0.02019 -0.86067 D22 2.83626 0.00029 -0.00090 -0.02044 -0.02134 2.81492 D23 -3.02364 -0.00097 -0.00011 -0.02178 -0.02193 -3.04557 D24 0.65310 0.00012 0.00053 -0.02360 -0.02308 0.63002 D25 -1.61282 0.00201 0.00417 0.01551 0.01975 -1.59307 D26 0.95023 0.00099 0.00380 0.02104 0.02485 0.97508 D27 0.95027 0.00099 0.00380 0.02104 0.02485 0.97511 D28 -2.76987 -0.00002 0.00343 0.02656 0.02994 -2.73993 D29 1.20425 -0.00134 -0.00129 -0.01755 -0.01888 1.18538 D30 -3.02365 -0.00097 -0.00011 -0.02175 -0.02190 -3.04555 D31 -0.84048 -0.00080 -0.00155 -0.01860 -0.02017 -0.86065 D32 -1.40215 -0.00025 -0.00064 -0.01937 -0.02003 -1.42218 D33 0.65313 0.00012 0.00053 -0.02357 -0.02305 0.63007 D34 2.83630 0.00029 -0.00091 -0.02042 -0.02132 2.81498 D35 -0.80790 0.00005 -0.00327 0.03393 0.03068 -0.77722 D36 1.30822 0.00029 -0.00371 0.04514 0.04144 1.34966 D37 -2.96524 0.00011 -0.00361 0.04221 0.03865 -2.92659 D38 -2.92071 0.00008 -0.00355 0.03600 0.03249 -2.88823 D39 -0.80459 0.00031 -0.00398 0.04721 0.04324 -0.76135 D40 1.20513 0.00013 -0.00388 0.04428 0.04046 1.24559 D41 1.28316 0.00005 -0.00367 0.03941 0.03573 1.31889 D42 -2.88390 0.00029 -0.00410 0.05063 0.04648 -2.83742 D43 -0.87418 0.00011 -0.00400 0.04770 0.04370 -0.83048 Item Value Threshold Converged? Maximum Force 0.006201 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.087227 0.001800 NO RMS Displacement 0.023653 0.001200 NO Predicted change in Energy=-3.330367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.462063 -1.652832 0.104542 2 6 0 -0.883125 -1.607321 -0.003233 3 6 0 -0.709049 -0.123463 0.018681 4 6 0 -1.048524 0.373068 1.239978 5 6 0 -2.493655 0.752229 1.260947 6 6 0 -3.111869 -0.701275 1.151904 7 1 0 -0.420154 -2.133158 0.847157 8 1 0 -0.542177 -2.103843 -0.921007 9 1 0 -2.870880 -1.407708 -0.893702 10 1 0 -2.766086 -2.687954 0.325359 11 1 0 -0.605406 0.040574 2.166796 12 1 0 -2.832346 1.250309 2.178714 13 1 0 -2.813708 1.375548 0.410630 14 1 0 -3.033524 -1.171873 2.149956 15 1 0 -4.186398 -0.606671 0.930307 16 1 0 -0.856223 0.410911 -0.907966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583266 0.000000 3 C 2.327960 1.494194 0.000000 4 C 2.718746 2.344114 1.361379 0.000000 5 C 2.668818 3.124009 2.344116 1.494192 0.000000 6 C 1.557137 2.668813 2.718750 2.327952 1.583272 7 H 2.225215 1.101822 2.192877 2.613490 3.577163 8 H 2.222864 1.097766 2.198355 3.325858 4.089785 9 H 1.106214 2.187225 2.674929 3.323362 3.074108 10 H 1.101212 2.195743 3.301828 3.627176 3.575528 11 H 3.250798 2.738925 2.156861 1.079768 2.211901 12 H 3.587134 4.089793 3.325866 2.198363 1.097767 13 H 3.064054 3.577141 2.613474 2.192866 1.101816 14 H 2.177523 3.074095 3.323354 2.674907 2.187228 15 H 2.179374 3.575529 3.627190 3.301824 2.195748 16 H 2.804091 2.211904 1.079764 2.156866 2.738953 6 7 8 9 10 6 C 0.000000 7 H 3.064065 0.000000 8 H 3.587126 1.772612 0.000000 9 H 2.177528 3.092399 2.430681 0.000000 10 H 2.179366 2.466469 2.615414 1.770910 0.000000 11 H 2.804051 2.549682 3.759927 4.073886 3.937550 12 H 2.222870 4.363436 5.109157 4.062793 4.353072 13 H 2.225214 4.269740 4.363402 3.074258 4.064676 14 H 1.106214 3.074258 4.062782 3.057111 2.387296 15 H 1.101212 4.064686 4.353072 2.387311 2.591329 16 H 3.250839 3.121362 2.534321 2.714115 3.843388 11 12 13 14 15 11 H 0.000000 12 H 2.534338 0.000000 13 H 3.121358 1.772613 0.000000 14 H 2.714050 2.430692 3.092399 0.000000 15 H 3.843350 2.615407 2.466482 1.770908 0.000000 16 H 3.107124 3.759953 2.549699 4.073908 3.937611 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764637 1.132243 -0.146615 2 6 0 -1.548479 -0.197652 0.205102 3 6 0 -0.574953 -1.177736 -0.364369 4 6 0 0.574950 -1.177729 0.364380 5 6 0 1.548481 -0.197663 -0.205108 6 6 0 0.764642 1.132240 0.146610 7 1 0 -1.698617 -0.284146 1.293214 8 1 0 -2.540877 -0.199026 -0.264189 9 1 0 -0.915480 1.332279 -1.224085 10 1 0 -1.232834 1.966656 0.398559 11 1 0 0.610476 -1.356824 1.428598 12 1 0 2.540887 -0.199031 0.264169 13 1 0 1.698596 -0.284167 -1.293217 14 1 0 0.915478 1.332268 1.224082 15 1 0 1.232850 1.966654 -0.398553 16 1 0 -0.610500 -1.356883 -1.428574 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2700215 4.2282818 2.7456530 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 147.7066480812 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\ps4615\Desktop\TS comp lab\Excercise 1\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000641 -0.000007 Ang= -0.07 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) = 0.771588192630E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0037 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 0.000369401 0.000413961 -0.000401776 2 6 -0.000536700 0.000291898 0.000023466 3 6 0.001740474 -0.003085987 -0.001259260 4 6 -0.002238623 0.002743647 0.001260466 5 6 0.000074851 -0.000609071 -0.000022328 6 6 0.000520269 0.000194706 0.000402905 7 1 0.000331501 -0.000106040 -0.000014754 8 1 0.000405616 0.000143594 -0.000647423 9 1 -0.000155714 -0.000255645 0.000254959 10 1 0.000206086 -0.000567502 0.000527706 11 1 0.000328814 -0.000774880 0.001227193 12 1 0.000282007 0.000324309 0.000646947 13 1 0.000020821 0.000349160 0.000013425 14 1 -0.000294917 -0.000051443 -0.000254834 15 1 -0.000452220 0.000399144 -0.000528466 16 1 -0.000601666 0.000590149 -0.001228225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085987 RMS 0.000883143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003293210 RMS 0.000491415 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.06D-04 DEPred=-3.33D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 2.2264D+00 7.7611D-01 Trust test= 1.22D+00 RLast= 2.59D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00767 0.01276 0.01353 0.02609 Eigenvalues --- 0.02776 0.04030 0.04896 0.05278 0.05350 Eigenvalues --- 0.05611 0.06471 0.06503 0.06799 0.06899 Eigenvalues --- 0.07283 0.08135 0.09027 0.09090 0.09940 Eigenvalues --- 0.12385 0.13108 0.13595 0.14827 0.17893 Eigenvalues --- 0.21932 0.28520 0.29332 0.29557 0.30841 Eigenvalues --- 0.31037 0.31251 0.31383 0.31385 0.31390 Eigenvalues --- 0.31399 0.31465 0.31467 0.31486 0.31816 Eigenvalues --- 0.33428 0.58338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.11287360D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47114 -0.47114 Iteration 1 RMS(Cart)= 0.03936328 RMS(Int)= 0.00092117 Iteration 2 RMS(Cart)= 0.00108542 RMS(Int)= 0.00023737 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00023737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99194 0.00007 -0.00156 0.00234 0.00065 2.99259 R2 2.94256 0.00074 -0.00083 0.00315 0.00209 2.94465 R3 2.09044 -0.00023 -0.00002 -0.00135 -0.00137 2.08907 R4 2.08099 0.00058 0.00073 0.00280 0.00353 2.08452 R5 2.82362 -0.00060 0.00070 -0.00706 -0.00619 2.81743 R6 2.08214 0.00018 0.00090 0.00024 0.00114 2.08328 R7 2.07448 0.00060 0.00135 0.00196 0.00332 2.07779 R8 2.57263 0.00329 0.00251 0.00713 0.00981 2.58245 R9 2.04046 0.00143 -0.00076 0.00224 0.00148 2.04194 R10 2.82361 -0.00060 0.00070 -0.00705 -0.00617 2.81744 R11 2.04047 0.00143 -0.00076 0.00223 0.00147 2.04194 R12 2.99195 0.00006 -0.00156 0.00233 0.00063 2.99259 R13 2.07448 0.00060 0.00135 0.00196 0.00330 2.07778 R14 2.08213 0.00018 0.00090 0.00026 0.00116 2.08329 R15 2.09044 -0.00023 -0.00001 -0.00135 -0.00136 2.08908 R16 2.08099 0.00058 0.00073 0.00280 0.00353 2.08451 A1 2.03129 0.00038 0.00435 0.01248 0.01577 2.04706 A2 1.87628 -0.00007 -0.00022 -0.00226 -0.00232 1.87397 A3 1.89230 -0.00018 -0.00543 -0.00651 -0.01152 1.88078 A4 1.89372 -0.00017 0.00179 -0.00206 -0.00003 1.89369 A5 1.90110 -0.00009 -0.00191 -0.00375 -0.00526 1.89585 A6 1.86211 0.00012 0.00134 0.00142 0.00258 1.86469 A7 1.71503 -0.00033 0.00614 -0.00040 0.00511 1.72014 A8 1.93134 0.00006 -0.00259 0.00345 0.00096 1.93230 A9 1.93226 0.00050 -0.00356 -0.00018 -0.00348 1.92878 A10 1.99728 0.00006 0.00017 0.00006 0.00039 1.99766 A11 2.01004 -0.00019 -0.00239 -0.00571 -0.00790 2.00214 A12 1.87433 -0.00007 0.00197 0.00282 0.00467 1.87901 A13 1.92443 0.00021 0.00315 -0.00321 -0.00023 1.92420 A14 2.05218 -0.00004 0.00111 -0.00212 -0.00102 2.05117 A15 2.15964 -0.00029 -0.00327 -0.00250 -0.00577 2.15387 A16 1.92444 0.00021 0.00314 -0.00323 -0.00027 1.92417 A17 2.15962 -0.00029 -0.00326 -0.00248 -0.00573 2.15389 A18 2.05218 -0.00004 0.00112 -0.00209 -0.00099 2.05119 A19 1.71502 -0.00033 0.00614 -0.00040 0.00512 1.72013 A20 2.01005 -0.00019 -0.00238 -0.00571 -0.00788 2.00217 A21 1.99727 0.00006 0.00015 0.00005 0.00036 1.99763 A22 1.93226 0.00050 -0.00356 -0.00018 -0.00347 1.92879 A23 1.93134 0.00006 -0.00260 0.00345 0.00095 1.93228 A24 1.87434 -0.00007 0.00197 0.00282 0.00467 1.87901 A25 2.03129 0.00038 0.00435 0.01249 0.01577 2.04706 A26 1.89371 -0.00017 0.00178 -0.00207 -0.00005 1.89366 A27 1.90111 -0.00010 -0.00190 -0.00374 -0.00524 1.89587 A28 1.87628 -0.00007 -0.00022 -0.00226 -0.00231 1.87397 A29 1.89230 -0.00018 -0.00543 -0.00651 -0.01152 1.88078 A30 1.86211 0.00012 0.00133 0.00142 0.00257 1.86467 D1 -0.77721 0.00005 0.01447 0.03970 0.05422 -0.72298 D2 1.31891 -0.00003 0.01686 0.04089 0.05771 1.37662 D3 -2.88821 0.00024 0.01534 0.04649 0.06192 -2.82629 D4 1.34968 0.00003 0.01954 0.04372 0.06320 1.41288 D5 -2.83739 -0.00005 0.02194 0.04491 0.06669 -2.77070 D6 -0.76132 0.00022 0.02041 0.05052 0.07089 -0.69043 D7 -2.92656 0.00004 0.01824 0.04094 0.05930 -2.86727 D8 -0.83044 -0.00003 0.02063 0.04213 0.06278 -0.76766 D9 1.24562 0.00023 0.01911 0.04774 0.06699 1.31261 D10 0.71004 -0.00017 -0.02036 -0.06318 -0.08367 0.62637 D11 -1.40763 -0.00020 -0.02442 -0.06724 -0.09167 -1.49930 D12 2.85483 -0.00020 -0.02595 -0.06579 -0.09188 2.76295 D13 -1.40764 -0.00020 -0.02442 -0.06725 -0.09168 -1.49932 D14 2.75788 -0.00024 -0.02849 -0.07132 -0.09968 2.65820 D15 0.73715 -0.00024 -0.03002 -0.06986 -0.09989 0.63727 D16 2.85482 -0.00020 -0.02596 -0.06580 -0.09190 2.76292 D17 0.73715 -0.00024 -0.03002 -0.06987 -0.09990 0.63725 D18 -1.28358 -0.00024 -0.03155 -0.06841 -0.10011 -1.38369 D19 1.18536 -0.00049 -0.00889 -0.00308 -0.01214 1.17322 D20 -1.42223 -0.00019 -0.00943 0.01055 0.00107 -1.42116 D21 -0.86067 -0.00040 -0.00951 -0.00690 -0.01643 -0.87710 D22 2.81492 -0.00010 -0.01005 0.00673 -0.00321 2.81171 D23 -3.04557 -0.00018 -0.01033 -0.00587 -0.01639 -3.06196 D24 0.63002 0.00012 -0.01087 0.00775 -0.00318 0.62685 D25 -1.59307 -0.00009 0.00931 -0.02500 -0.01548 -1.60854 D26 0.97508 -0.00031 0.01171 -0.03945 -0.02766 0.94741 D27 0.97511 -0.00031 0.01171 -0.03951 -0.02773 0.94738 D28 -2.73993 -0.00052 0.01411 -0.05396 -0.03991 -2.77984 D29 1.18538 -0.00049 -0.00889 -0.00307 -0.01214 1.17323 D30 -3.04555 -0.00018 -0.01032 -0.00586 -0.01637 -3.06192 D31 -0.86065 -0.00040 -0.00950 -0.00689 -0.01641 -0.87705 D32 -1.42218 -0.00019 -0.00944 0.01049 0.00101 -1.42118 D33 0.63007 0.00012 -0.01086 0.00770 -0.00322 0.62686 D34 2.81498 -0.00010 -0.01004 0.00667 -0.00326 2.81173 D35 -0.77722 0.00005 0.01446 0.03968 0.05420 -0.72302 D36 1.34966 0.00003 0.01952 0.04370 0.06316 1.41282 D37 -2.92659 0.00004 0.01821 0.04091 0.05924 -2.86734 D38 -2.88823 0.00024 0.01531 0.04647 0.06186 -2.82637 D39 -0.76135 0.00022 0.02037 0.05048 0.07082 -0.69053 D40 1.24559 0.00023 0.01906 0.04770 0.06690 1.31249 D41 1.31889 -0.00003 0.01683 0.04086 0.05765 1.37654 D42 -2.83742 -0.00005 0.02190 0.04488 0.06661 -2.77081 D43 -0.83048 -0.00003 0.02059 0.04210 0.06270 -0.76778 Item Value Threshold Converged? Maximum Force 0.003293 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.146537 0.001800 NO RMS Displacement 0.039308 0.001200 NO Predicted change in Energy=-2.081954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452383 -1.667280 0.123481 2 6 0 -0.876291 -1.601565 -0.015908 3 6 0 -0.712583 -0.119952 0.013430 4 6 0 -1.046535 0.368486 1.245268 5 6 0 -2.485810 0.756482 1.273627 6 6 0 -3.121776 -0.686977 1.132957 7 1 0 -0.388610 -2.131276 0.818907 8 1 0 -0.551839 -2.081495 -0.950438 9 1 0 -2.880306 -1.484451 -0.879294 10 1 0 -2.722719 -2.699575 0.402903 11 1 0 -0.607282 0.011793 2.165814 12 1 0 -2.815120 1.233171 2.208107 13 1 0 -2.800425 1.404193 0.438859 14 1 0 -3.108396 -1.152660 2.135492 15 1 0 -4.181341 -0.562005 0.852810 16 1 0 -0.883771 0.419653 -0.906953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583608 0.000000 3 C 2.330931 1.490918 0.000000 4 C 2.716461 2.345346 1.366572 0.000000 5 C 2.683017 3.132705 2.345329 1.490925 0.000000 6 C 1.558244 2.683015 2.716444 2.330931 1.583608 7 H 2.226672 1.102426 2.190702 2.619820 3.597800 8 H 2.221923 1.099522 2.191468 3.326899 4.091555 9 H 1.105487 2.185229 2.712533 3.363012 3.132487 10 H 1.103083 2.188682 3.293447 3.596133 3.571921 11 H 3.224098 2.726757 2.158982 1.080546 2.208943 12 H 3.590246 4.091581 3.326892 2.191492 1.099514 13 H 3.107177 3.597734 2.619751 2.190689 1.102430 14 H 2.177929 3.132465 3.362967 2.712500 2.185234 15 H 2.177809 3.571935 3.596144 3.293455 2.188680 16 H 2.806711 2.208923 1.080548 2.158973 2.726703 6 7 8 9 10 6 C 0.000000 7 H 3.107221 0.000000 8 H 3.590236 1.777556 0.000000 9 H 2.177941 3.083961 2.404845 0.000000 10 H 2.177792 2.438051 2.631782 1.773525 0.000000 11 H 2.806734 2.540614 3.754459 4.083879 3.864512 12 H 2.221926 4.374624 5.107432 4.113607 4.328255 13 H 2.226664 4.296607 4.374507 3.176188 4.104662 14 H 1.105493 3.176212 4.113598 3.041553 2.354476 15 H 1.103078 4.104702 4.328261 2.354524 2.626633 16 H 3.224055 3.119457 2.523453 2.759081 3.850590 11 12 13 14 15 11 H 0.000000 12 H 2.523510 0.000000 13 H 3.119461 1.777556 0.000000 14 H 2.759066 2.404885 3.083976 0.000000 15 H 3.850601 2.631739 2.438077 1.773516 0.000000 16 H 3.112024 3.754400 2.540491 4.083821 3.864503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769535 1.134070 -0.121922 2 6 0 -1.554452 -0.204858 0.192706 3 6 0 -0.573238 -1.175098 -0.371823 4 6 0 0.573272 -1.175092 0.371840 5 6 0 1.554452 -0.204829 -0.192723 6 6 0 0.769511 1.134080 0.121928 7 1 0 -1.728092 -0.309589 1.276322 8 1 0 -2.535600 -0.201954 -0.303567 9 1 0 -0.956705 1.385008 -1.182158 10 1 0 -1.221837 1.939022 0.481622 11 1 0 0.589579 -1.337366 1.440007 12 1 0 2.535628 -0.201892 0.303479 13 1 0 1.728015 -0.309564 -1.276355 14 1 0 0.956654 1.384990 1.182181 15 1 0 1.221822 1.939058 -0.481566 16 1 0 -0.589521 -1.337348 -1.439996 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2789336 4.2071760 2.7338619 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 147.6089263544 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\ps4615\Desktop\TS comp lab\Excercise 1\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000566 -0.000006 Ang= -0.06 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) = 0.769707962135E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0036 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 0.000348621 -0.000677767 -0.000228559 2 6 -0.000296469 -0.000098160 -0.000394858 3 6 -0.000779620 0.000774998 0.004306864 4 6 0.000438075 -0.001005656 -0.004305928 5 6 -0.000197051 -0.000242862 0.000388757 6 6 -0.000501960 0.000570966 0.000233317 7 1 0.000124508 -0.000080537 -0.000410815 8 1 0.000346880 -0.000204285 0.000201074 9 1 -0.000183181 -0.000019028 0.000229291 10 1 -0.000242862 0.000071674 0.000098832 11 1 0.000767559 0.000102351 0.000921868 12 1 -0.000062475 0.000397792 -0.000198360 13 1 -0.000031163 0.000145902 0.000412498 14 1 -0.000084515 -0.000161600 -0.000230683 15 1 -0.000022911 -0.000252490 -0.000101524 16 1 0.000376564 0.000678703 -0.000921775 ------------------------------------------------------------------- Cartesian Forces: Max 0.004306864 RMS 0.000971252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002945145 RMS 0.000410248 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.88D-04 DEPred=-2.08D-04 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 2.2264D+00 1.1915D+00 Trust test= 9.03D-01 RLast= 3.97D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00760 0.01292 0.01505 0.02583 Eigenvalues --- 0.02784 0.03993 0.04879 0.05239 0.05351 Eigenvalues --- 0.05615 0.06525 0.06569 0.06810 0.06947 Eigenvalues --- 0.07292 0.08142 0.09167 0.09300 0.10110 Eigenvalues --- 0.12467 0.13114 0.13556 0.14922 0.17911 Eigenvalues --- 0.21949 0.28738 0.29568 0.30570 0.30841 Eigenvalues --- 0.31239 0.31382 0.31385 0.31389 0.31390 Eigenvalues --- 0.31451 0.31465 0.31467 0.31805 0.32089 Eigenvalues --- 0.32999 0.62538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.83550516D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83546 0.39479 -0.23024 Iteration 1 RMS(Cart)= 0.00639402 RMS(Int)= 0.00004415 Iteration 2 RMS(Cart)= 0.00002400 RMS(Int)= 0.00003889 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99259 0.00041 -0.00087 0.00173 0.00085 2.99343 R2 2.94465 0.00035 -0.00075 0.00151 0.00072 2.94538 R3 2.08907 -0.00014 0.00022 -0.00089 -0.00067 2.08839 R4 2.08452 0.00002 -0.00022 0.00072 0.00049 2.08502 R5 2.81743 0.00056 0.00136 -0.00017 0.00120 2.81863 R6 2.08328 -0.00022 0.00025 -0.00084 -0.00059 2.08270 R7 2.07779 0.00002 0.00012 0.00025 0.00037 2.07816 R8 2.58245 -0.00295 -0.00039 -0.00549 -0.00584 2.57661 R9 2.04194 0.00106 -0.00061 0.00406 0.00344 2.04538 R10 2.81744 0.00055 0.00136 -0.00017 0.00119 2.81863 R11 2.04194 0.00106 -0.00061 0.00405 0.00344 2.04538 R12 2.99259 0.00041 -0.00087 0.00172 0.00084 2.99343 R13 2.07778 0.00002 0.00011 0.00025 0.00037 2.07815 R14 2.08329 -0.00022 0.00025 -0.00084 -0.00059 2.08270 R15 2.08908 -0.00014 0.00022 -0.00089 -0.00068 2.08840 R16 2.08451 0.00002 -0.00022 0.00072 0.00050 2.08501 A1 2.04706 -0.00021 -0.00047 0.00281 0.00217 2.04923 A2 1.87397 0.00032 0.00027 0.00061 0.00090 1.87487 A3 1.88078 0.00016 -0.00076 0.00156 0.00086 1.88164 A4 1.89369 -0.00022 0.00088 -0.00285 -0.00196 1.89172 A5 1.89585 0.00002 -0.00007 -0.00213 -0.00211 1.89373 A6 1.86469 -0.00006 0.00023 -0.00017 0.00003 1.86472 A7 1.72014 0.00002 0.00216 0.00038 0.00244 1.72258 A8 1.93230 0.00008 -0.00142 0.00182 0.00041 1.93271 A9 1.92878 0.00017 -0.00117 0.00300 0.00187 1.93065 A10 1.99766 -0.00015 0.00002 -0.00071 -0.00068 1.99698 A11 2.00214 0.00017 0.00013 -0.00039 -0.00021 2.00193 A12 1.87901 -0.00026 0.00019 -0.00332 -0.00315 1.87586 A13 1.92420 0.00044 0.00158 0.00144 0.00297 1.92717 A14 2.05117 -0.00019 0.00071 -0.00053 0.00018 2.05135 A15 2.15387 -0.00011 -0.00065 0.00122 0.00059 2.15446 A16 1.92417 0.00044 0.00158 0.00145 0.00298 1.92715 A17 2.15389 -0.00011 -0.00065 0.00121 0.00058 2.15447 A18 2.05119 -0.00020 0.00071 -0.00054 0.00018 2.05137 A19 1.72013 0.00002 0.00216 0.00038 0.00244 1.72257 A20 2.00217 0.00017 0.00013 -0.00041 -0.00022 2.00195 A21 1.99763 -0.00015 0.00002 -0.00069 -0.00067 1.99697 A22 1.92879 0.00017 -0.00117 0.00299 0.00187 1.93065 A23 1.93228 0.00008 -0.00143 0.00183 0.00042 1.93270 A24 1.87901 -0.00026 0.00019 -0.00332 -0.00315 1.87586 A25 2.04706 -0.00021 -0.00047 0.00281 0.00217 2.04923 A26 1.89366 -0.00021 0.00088 -0.00284 -0.00195 1.89171 A27 1.89587 0.00002 -0.00007 -0.00214 -0.00213 1.89374 A28 1.87397 0.00032 0.00027 0.00061 0.00090 1.87487 A29 1.88078 0.00016 -0.00076 0.00156 0.00086 1.88164 A30 1.86467 -0.00006 0.00023 -0.00016 0.00003 1.86471 D1 -0.72298 0.00031 -0.00185 0.01252 0.01070 -0.71228 D2 1.37662 0.00019 -0.00125 0.01263 0.01137 1.38799 D3 -2.82629 0.00004 -0.00269 0.01158 0.00891 -2.81738 D4 1.41288 0.00014 -0.00085 0.01119 0.01035 1.42323 D5 -2.77070 0.00001 -0.00025 0.01130 0.01102 -2.75968 D6 -0.69043 -0.00014 -0.00169 0.01025 0.00856 -0.68187 D7 -2.86727 0.00031 -0.00084 0.01207 0.01126 -2.85601 D8 -0.76766 0.00018 -0.00025 0.01217 0.01193 -0.75573 D9 1.31261 0.00003 -0.00169 0.01113 0.00947 1.32208 D10 0.62637 0.00008 0.00382 -0.01764 -0.01380 0.61256 D11 -1.49930 -0.00002 0.00315 -0.01813 -0.01497 -1.51427 D12 2.76295 0.00015 0.00244 -0.01527 -0.01284 2.75011 D13 -1.49932 -0.00002 0.00315 -0.01813 -0.01496 -1.51428 D14 2.65820 -0.00011 0.00248 -0.01862 -0.01612 2.64208 D15 0.63727 0.00006 0.00177 -0.01576 -0.01399 0.62327 D16 2.76292 0.00015 0.00244 -0.01526 -0.01282 2.75010 D17 0.63725 0.00006 0.00177 -0.01575 -0.01399 0.62327 D18 -1.38369 0.00023 0.00105 -0.01289 -0.01185 -1.39554 D19 1.17322 0.00003 -0.00235 -0.00259 -0.00495 1.16827 D20 -1.42116 -0.00017 -0.00479 -0.00642 -0.01120 -1.43236 D21 -0.87710 -0.00003 -0.00195 -0.00465 -0.00660 -0.88370 D22 2.81171 -0.00022 -0.00438 -0.00848 -0.01284 2.79887 D23 -3.06196 0.00031 -0.00235 0.00100 -0.00138 -3.06334 D24 0.62685 0.00012 -0.00479 -0.00283 -0.00763 0.61922 D25 -1.60854 0.00012 0.00709 -0.00380 0.00335 -1.60519 D26 0.94741 0.00032 0.01027 -0.00035 0.00994 0.95736 D27 0.94738 0.00032 0.01028 -0.00035 0.00996 0.95734 D28 -2.77984 0.00051 0.01346 0.00310 0.01655 -2.76330 D29 1.17323 0.00003 -0.00235 -0.00259 -0.00495 1.16828 D30 -3.06192 0.00031 -0.00235 0.00099 -0.00139 -3.06331 D31 -0.87705 -0.00003 -0.00194 -0.00467 -0.00661 -0.88366 D32 -1.42118 -0.00017 -0.00478 -0.00641 -0.01118 -1.43236 D33 0.62686 0.00012 -0.00478 -0.00284 -0.00762 0.61923 D34 2.81173 -0.00022 -0.00437 -0.00849 -0.01284 2.79888 D35 -0.72302 0.00031 -0.00185 0.01252 0.01070 -0.71232 D36 1.41282 0.00014 -0.00085 0.01121 0.01037 1.42319 D37 -2.86734 0.00031 -0.00085 0.01209 0.01128 -2.85606 D38 -2.82637 0.00004 -0.00270 0.01161 0.00894 -2.81743 D39 -0.69053 -0.00014 -0.00170 0.01030 0.00860 -0.68193 D40 1.31249 0.00003 -0.00169 0.01118 0.00952 1.32201 D41 1.37654 0.00019 -0.00126 0.01266 0.01140 1.38794 D42 -2.77081 0.00002 -0.00026 0.01134 0.01106 -2.75975 D43 -0.76778 0.00019 -0.00026 0.01223 0.01198 -0.75581 Item Value Threshold Converged? Maximum Force 0.002945 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.023698 0.001800 NO RMS Displacement 0.006391 0.001200 NO Predicted change in Energy=-3.974705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452690 -1.670643 0.126264 2 6 0 -0.876782 -1.601398 -0.018504 3 6 0 -0.712138 -0.119338 0.015018 4 6 0 -1.045801 0.368679 1.243672 5 6 0 -2.485835 0.755959 1.276220 6 6 0 -3.125015 -0.686036 1.130177 7 1 0 -0.384881 -2.133362 0.811981 8 1 0 -0.552553 -2.078761 -0.954652 9 1 0 -2.885004 -1.496073 -0.875706 10 1 0 -2.720119 -2.701523 0.414599 11 1 0 -0.601147 0.017467 2.165869 12 1 0 -2.812818 1.231492 2.212334 13 1 0 -2.801031 1.408432 0.445800 14 1 0 -3.120937 -1.152786 2.131901 15 1 0 -4.182193 -0.558869 0.841100 16 1 0 -0.876241 0.423300 -0.907011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584057 0.000000 3 C 2.334190 1.491554 0.000000 4 C 2.717862 2.345817 1.363482 0.000000 5 C 2.685497 3.134085 2.345800 1.491557 0.000000 6 C 1.558625 2.685499 2.717849 2.334188 1.584055 7 H 2.227139 1.102115 2.190557 2.623620 3.602457 8 H 2.223838 1.099715 2.192046 3.326542 4.092677 9 H 1.105131 2.186056 2.722156 3.369233 3.140345 10 H 1.103344 2.189918 3.295350 3.594001 3.570918 11 H 3.230776 2.732798 2.158054 1.082366 2.211085 12 H 3.592182 4.092694 3.326530 2.192054 1.099709 13 H 3.115149 3.602414 2.623572 2.190552 1.102120 14 H 2.176536 3.140338 3.369201 2.722130 2.186058 15 H 2.176744 3.570927 3.594006 3.295354 2.189915 16 H 2.817347 2.211074 1.082369 2.158048 2.732755 6 7 8 9 10 6 C 0.000000 7 H 3.115178 0.000000 8 H 3.592179 1.775412 0.000000 9 H 2.176540 3.083025 2.405428 0.000000 10 H 2.176736 2.435992 2.638375 1.773467 0.000000 11 H 2.817354 2.550656 3.759546 4.093652 3.866509 12 H 2.223836 4.379282 5.108461 4.120778 4.325396 13 H 2.227136 4.303043 4.379205 3.192112 4.110870 14 H 1.105135 3.192134 4.120780 3.036315 2.346991 15 H 1.103341 4.110894 4.325399 2.347013 2.628789 16 H 3.230750 3.119758 2.523362 2.778507 3.861484 11 12 13 14 15 11 H 0.000000 12 H 2.523392 0.000000 13 H 3.119762 1.775413 0.000000 14 H 2.778486 2.405450 3.083036 0.000000 15 H 3.861485 2.638345 2.436009 1.773463 0.000000 16 H 3.111747 3.759497 2.550569 4.093616 3.866505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770289 1.135839 -0.118308 2 6 0 -1.555477 -0.204921 0.190040 3 6 0 -0.572139 -1.176192 -0.370684 4 6 0 0.572166 -1.176186 0.370699 5 6 0 1.555474 -0.204897 -0.190056 6 6 0 0.770271 1.135846 0.118313 7 1 0 -1.735155 -0.311863 1.272139 8 1 0 -2.535475 -0.203279 -0.308932 9 1 0 -0.960590 1.395057 -1.175618 10 1 0 -1.218442 1.937590 0.493020 11 1 0 0.590437 -1.346009 1.439503 12 1 0 2.535491 -0.203234 0.308868 13 1 0 1.735102 -0.311842 -1.272167 14 1 0 0.960559 1.395044 1.175636 15 1 0 1.218426 1.937616 -0.492984 16 1 0 -0.590389 -1.346006 -1.439493 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2699667 4.2061119 2.7282900 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 147.5557755361 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\ps4615\Desktop\TS comp lab\Excercise 1\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000120 0.000001 Ang= 0.01 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) = 0.769310787585E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0036 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 0.000711323 -0.000407897 -0.000265432 2 6 -0.000250373 0.000202617 -0.000179838 3 6 -0.000206851 -0.000222990 0.000372029 4 6 -0.000283894 -0.000111153 -0.000373318 5 6 0.000098316 -0.000307155 0.000176504 6 6 -0.000119776 0.000809761 0.000268320 7 1 0.000050086 -0.000109988 -0.000140163 8 1 0.000073266 -0.000051276 0.000184171 9 1 -0.000028412 -0.000031191 0.000007134 10 1 -0.000036161 0.000125732 -0.000022228 11 1 0.000056591 -0.000046558 0.000248729 12 1 -0.000020869 0.000087695 -0.000182006 13 1 -0.000084620 0.000086423 0.000141781 14 1 -0.000039473 -0.000014019 -0.000008292 15 1 0.000102971 -0.000079727 0.000020937 16 1 -0.000022123 0.000069724 -0.000248327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809761 RMS 0.000230236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574588 RMS 0.000115344 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -3.97D-05 DEPred=-3.97D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 2.2264D+00 2.1644D-01 Trust test= 9.99D-01 RLast= 7.21D-02 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00755 0.01276 0.01527 0.02575 Eigenvalues --- 0.02784 0.03948 0.04879 0.05231 0.05394 Eigenvalues --- 0.05593 0.06522 0.06593 0.06827 0.07025 Eigenvalues --- 0.07311 0.08151 0.09187 0.09204 0.09957 Eigenvalues --- 0.12485 0.13055 0.13603 0.14960 0.17688 Eigenvalues --- 0.21948 0.27748 0.29567 0.29881 0.30841 Eigenvalues --- 0.31175 0.31383 0.31385 0.31390 0.31397 Eigenvalues --- 0.31448 0.31465 0.31467 0.31748 0.32663 Eigenvalues --- 0.36212 0.63380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.62859523D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20143 -0.11441 -0.13289 0.04588 Iteration 1 RMS(Cart)= 0.00419128 RMS(Int)= 0.00001655 Iteration 2 RMS(Cart)= 0.00001206 RMS(Int)= 0.00001341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99343 -0.00036 0.00038 -0.00148 -0.00111 2.99232 R2 2.94538 0.00057 0.00041 0.00208 0.00247 2.94785 R3 2.08839 0.00000 -0.00025 0.00009 -0.00017 2.08823 R4 2.08502 -0.00011 0.00034 -0.00059 -0.00026 2.08476 R5 2.81863 -0.00017 -0.00036 -0.00029 -0.00064 2.81799 R6 2.08270 -0.00003 -0.00011 -0.00008 -0.00018 2.08251 R7 2.07816 -0.00011 0.00023 -0.00052 -0.00029 2.07787 R8 2.57661 0.00000 -0.00057 -0.00010 -0.00066 2.57594 R9 2.04538 0.00025 0.00090 0.00028 0.00118 2.04656 R10 2.81863 -0.00017 -0.00036 -0.00029 -0.00064 2.81800 R11 2.04538 0.00025 0.00090 0.00028 0.00118 2.04655 R12 2.99343 -0.00036 0.00038 -0.00148 -0.00111 2.99232 R13 2.07815 -0.00011 0.00023 -0.00051 -0.00028 2.07787 R14 2.08270 -0.00003 -0.00011 -0.00008 -0.00019 2.08252 R15 2.08840 0.00000 -0.00025 0.00008 -0.00017 2.08823 R16 2.08501 -0.00011 0.00034 -0.00059 -0.00025 2.08476 A1 2.04923 0.00004 0.00139 0.00066 0.00199 2.05121 A2 1.87487 0.00003 0.00000 -0.00028 -0.00026 1.87461 A3 1.88164 0.00000 -0.00030 0.00033 0.00005 1.88169 A4 1.89172 -0.00005 -0.00057 -0.00002 -0.00058 1.89115 A5 1.89373 -0.00002 -0.00070 -0.00040 -0.00108 1.89265 A6 1.86472 -0.00001 0.00010 -0.00038 -0.00029 1.86443 A7 1.72258 -0.00017 0.00034 -0.00079 -0.00049 1.72208 A8 1.93271 0.00004 0.00042 -0.00002 0.00041 1.93312 A9 1.93065 0.00012 0.00042 0.00028 0.00072 1.93136 A10 1.99698 0.00006 -0.00012 0.00104 0.00093 1.99791 A11 2.00193 0.00010 -0.00050 0.00105 0.00056 2.00249 A12 1.87586 -0.00014 -0.00042 -0.00146 -0.00188 1.87397 A13 1.92717 0.00013 0.00027 0.00066 0.00093 1.92810 A14 2.05135 -0.00006 -0.00016 -0.00044 -0.00060 2.05075 A15 2.15446 -0.00002 -0.00007 0.00039 0.00032 2.15478 A16 1.92715 0.00013 0.00027 0.00067 0.00094 1.92809 A17 2.15447 -0.00002 -0.00006 0.00038 0.00031 2.15479 A18 2.05137 -0.00006 -0.00016 -0.00045 -0.00061 2.05076 A19 1.72257 -0.00017 0.00034 -0.00079 -0.00049 1.72209 A20 2.00195 0.00010 -0.00050 0.00104 0.00055 2.00249 A21 1.99697 0.00006 -0.00012 0.00104 0.00094 1.99790 A22 1.93065 0.00012 0.00042 0.00028 0.00071 1.93137 A23 1.93270 0.00004 0.00042 -0.00002 0.00041 1.93311 A24 1.87586 -0.00014 -0.00042 -0.00146 -0.00189 1.87397 A25 2.04923 0.00004 0.00139 0.00066 0.00199 2.05122 A26 1.89171 -0.00005 -0.00057 -0.00002 -0.00057 1.89114 A27 1.89374 -0.00002 -0.00070 -0.00040 -0.00109 1.89265 A28 1.87487 0.00003 0.00000 -0.00028 -0.00026 1.87461 A29 1.88164 0.00001 -0.00030 0.00033 0.00005 1.88169 A30 1.86471 -0.00001 0.00010 -0.00037 -0.00028 1.86443 D1 -0.71228 0.00006 0.00546 0.00143 0.00689 -0.70539 D2 1.38799 0.00005 0.00567 0.00218 0.00785 1.39584 D3 -2.81738 -0.00001 0.00569 0.00053 0.00623 -2.81116 D4 1.42323 0.00005 0.00568 0.00163 0.00730 1.43054 D5 -2.75968 0.00004 0.00589 0.00239 0.00826 -2.75141 D6 -0.68187 -0.00002 0.00591 0.00074 0.00664 -0.67523 D7 -2.85601 0.00006 0.00565 0.00122 0.00687 -2.84914 D8 -0.75573 0.00005 0.00586 0.00197 0.00783 -0.74790 D9 1.32208 -0.00002 0.00588 0.00033 0.00620 1.32828 D10 0.61256 0.00003 -0.00808 -0.00141 -0.00951 0.60305 D11 -1.51427 0.00000 -0.00861 -0.00149 -0.01011 -1.52438 D12 2.75011 0.00005 -0.00805 -0.00083 -0.00890 2.74121 D13 -1.51428 0.00000 -0.00861 -0.00149 -0.01011 -1.52439 D14 2.64208 -0.00003 -0.00915 -0.00158 -0.01071 2.63137 D15 0.62327 0.00002 -0.00859 -0.00091 -0.00950 0.61377 D16 2.75010 0.00005 -0.00805 -0.00083 -0.00889 2.74120 D17 0.62327 0.00002 -0.00859 -0.00091 -0.00950 0.61377 D18 -1.39554 0.00007 -0.00803 -0.00024 -0.00828 -1.40382 D19 1.16827 -0.00001 -0.00119 -0.00044 -0.00164 1.16663 D20 -1.43236 -0.00010 -0.00124 -0.00158 -0.00283 -1.43518 D21 -0.88370 0.00001 -0.00183 -0.00037 -0.00220 -0.88590 D22 2.79887 -0.00007 -0.00189 -0.00151 -0.00339 2.79547 D23 -3.06334 0.00007 -0.00070 -0.00015 -0.00086 -3.06420 D24 0.61922 -0.00001 -0.00075 -0.00129 -0.00205 0.61717 D25 -1.60519 -0.00019 -0.00158 -0.00094 -0.00251 -1.60770 D26 0.95736 -0.00011 -0.00154 -0.00002 -0.00157 0.95579 D27 0.95734 -0.00010 -0.00155 -0.00001 -0.00155 0.95579 D28 -2.76330 -0.00002 -0.00151 0.00090 -0.00061 -2.76390 D29 1.16828 -0.00001 -0.00119 -0.00045 -0.00165 1.16663 D30 -3.06331 0.00007 -0.00070 -0.00017 -0.00088 -3.06419 D31 -0.88366 0.00001 -0.00183 -0.00039 -0.00223 -0.88589 D32 -1.43236 -0.00009 -0.00125 -0.00159 -0.00283 -1.43519 D33 0.61923 -0.00001 -0.00076 -0.00130 -0.00206 0.61717 D34 2.79888 -0.00007 -0.00189 -0.00153 -0.00341 2.79547 D35 -0.71232 0.00006 0.00546 0.00145 0.00691 -0.70540 D36 1.42319 0.00005 0.00568 0.00166 0.00733 1.43052 D37 -2.85606 0.00006 0.00565 0.00125 0.00690 -2.84916 D38 -2.81743 -0.00001 0.00569 0.00056 0.00626 -2.81118 D39 -0.68193 -0.00002 0.00591 0.00077 0.00668 -0.67525 D40 1.32201 -0.00002 0.00588 0.00036 0.00625 1.32825 D41 1.38794 0.00005 0.00567 0.00222 0.00789 1.39582 D42 -2.75975 0.00005 0.00589 0.00242 0.00831 -2.75144 D43 -0.75581 0.00005 0.00586 0.00202 0.00788 -0.74793 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.015476 0.001800 NO RMS Displacement 0.004191 0.001200 NO Predicted change in Energy=-4.286070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450843 -1.672308 0.128125 2 6 0 -0.875956 -1.601358 -0.020422 3 6 0 -0.713417 -0.119447 0.014901 4 6 0 -1.046367 0.367534 1.243770 5 6 0 -2.485497 0.756711 1.278147 6 6 0 -3.125891 -0.683710 1.128314 7 1 0 -0.381124 -2.134733 0.807282 8 1 0 -0.552845 -2.077419 -0.957440 9 1 0 -2.885319 -1.504263 -0.873928 10 1 0 -2.716008 -2.701904 0.422557 11 1 0 -0.601376 0.015463 2.166209 12 1 0 -2.811657 1.230711 2.215151 13 1 0 -2.800961 1.412443 0.450533 14 1 0 -3.128688 -1.150091 2.130114 15 1 0 -4.181040 -0.554898 0.833126 16 1 0 -0.878197 0.423809 -0.907374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583467 0.000000 3 C 2.332991 1.491216 0.000000 4 C 2.716278 2.346009 1.363131 0.000000 5 C 2.687728 3.136462 2.345999 1.491219 0.000000 6 C 1.559934 2.687728 2.716268 2.332994 1.583467 7 H 2.226843 1.102018 2.190814 2.625721 3.607014 8 H 2.223727 1.099562 2.192004 3.326662 4.094543 9 H 1.105043 2.185278 2.724865 3.371945 3.146949 10 H 1.103209 2.189344 3.293272 3.589365 3.570320 11 H 3.228448 2.733287 2.158444 1.082989 2.210885 12 H 3.593519 4.094550 3.326656 2.192009 1.099560 13 H 3.121253 3.606999 2.625701 2.190813 1.102020 14 H 2.177187 3.146944 3.371927 2.724859 2.185278 15 H 2.176974 3.570323 3.589363 3.293279 2.189344 16 H 2.817655 2.210880 1.082992 2.158441 2.733265 6 7 8 9 10 6 C 0.000000 7 H 3.121262 0.000000 8 H 3.593516 1.773984 0.000000 9 H 2.177190 3.081388 2.403313 0.000000 10 H 2.176971 2.433389 2.640767 1.773100 0.000000 11 H 2.817666 2.553142 3.760278 4.094923 3.859543 12 H 2.223727 4.383583 5.109920 4.126489 4.322962 13 H 2.226842 4.308752 4.383555 3.204448 4.115319 14 H 1.105045 3.204453 4.126487 3.034623 2.343967 15 H 1.103208 4.115327 4.322961 2.343976 2.631448 16 H 3.228429 3.119818 2.522796 2.783364 3.862169 11 12 13 14 15 11 H 0.000000 12 H 2.522808 0.000000 13 H 3.119819 1.773983 0.000000 14 H 2.783366 2.403322 3.081393 0.000000 15 H 3.862178 2.640758 2.433398 1.773098 0.000000 16 H 3.112923 3.760255 2.553103 4.094901 3.859532 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771361 1.135290 -0.115591 2 6 0 -1.556877 -0.205584 0.188368 3 6 0 -0.571600 -1.175036 -0.371205 4 6 0 0.571619 -1.175035 0.371208 5 6 0 1.556877 -0.205566 -0.188373 6 6 0 0.771346 1.135297 0.115594 7 1 0 -1.740590 -0.314149 1.269527 8 1 0 -2.535787 -0.203751 -0.312399 9 1 0 -0.965090 1.399970 -1.170832 10 1 0 -1.216628 1.934446 0.500977 11 1 0 0.589067 -1.344651 1.440690 12 1 0 2.535794 -0.203720 0.312376 13 1 0 1.740573 -0.314129 -1.269538 14 1 0 0.965068 1.399968 1.170841 15 1 0 1.216608 1.934466 -0.500960 16 1 0 -0.589038 -1.344639 -1.440691 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2765503 4.2010069 2.7270139 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 147.5488878641 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\ps4615\Desktop\TS comp lab\Excercise 1\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000120 0.000001 Ang= -0.01 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) = 0.769261069648E-01 A.U. after 9 cycles NFock= 8 Conv=0.81D-08 -V/T= 1.0036 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 0.000207697 -0.000212120 -0.000068558 2 6 -0.000138101 0.000144399 -0.000008630 3 6 0.000020904 0.000024354 -0.000098711 4 6 0.000028247 0.000010336 0.000097746 5 6 0.000084963 -0.000181049 0.000007151 6 6 -0.000121512 0.000270249 0.000069739 7 1 0.000063630 -0.000055958 -0.000003535 8 1 0.000049649 -0.000032057 0.000039463 9 1 -0.000064952 0.000023266 -0.000007800 10 1 -0.000061835 0.000059961 0.000006912 11 1 -0.000039072 -0.000006427 -0.000023531 12 1 -0.000011640 0.000057948 -0.000038750 13 1 -0.000028991 0.000079380 0.000004291 14 1 -0.000002098 -0.000068567 0.000007383 15 1 0.000033163 -0.000079337 -0.000007350 16 1 -0.000020050 -0.000034378 0.000024180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270249 RMS 0.000084158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113806 RMS 0.000029392 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.97D-06 DEPred=-4.29D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 2.2264D+00 1.2927D-01 Trust test= 1.16D+00 RLast= 4.31D-02 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00754 0.01273 0.01584 0.02567 Eigenvalues --- 0.02744 0.03880 0.04878 0.05121 0.05261 Eigenvalues --- 0.05588 0.06329 0.06521 0.06828 0.07027 Eigenvalues --- 0.07308 0.07937 0.08778 0.09206 0.10134 Eigenvalues --- 0.12495 0.13184 0.13613 0.14969 0.18124 Eigenvalues --- 0.21947 0.27851 0.29569 0.29698 0.30841 Eigenvalues --- 0.31136 0.31383 0.31385 0.31390 0.31404 Eigenvalues --- 0.31463 0.31466 0.31467 0.32290 0.32878 Eigenvalues --- 0.35826 0.63601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.30567561D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08298 -0.04495 -0.02364 -0.03618 0.02178 Iteration 1 RMS(Cart)= 0.00078656 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99232 -0.00002 0.00002 -0.00016 -0.00013 2.99219 R2 2.94785 0.00011 0.00030 0.00043 0.00073 2.94858 R3 2.08823 0.00004 -0.00006 0.00016 0.00010 2.08833 R4 2.08476 -0.00004 0.00001 -0.00017 -0.00015 2.08461 R5 2.81799 -0.00001 -0.00013 0.00006 -0.00007 2.81792 R6 2.08251 0.00005 -0.00006 0.00022 0.00016 2.08267 R7 2.07787 -0.00001 -0.00002 0.00000 -0.00002 2.07785 R8 2.57594 0.00006 -0.00025 0.00022 -0.00004 2.57591 R9 2.04656 -0.00003 0.00028 -0.00022 0.00007 2.04663 R10 2.81800 -0.00002 -0.00013 0.00005 -0.00007 2.81792 R11 2.04655 -0.00003 0.00028 -0.00021 0.00007 2.04662 R12 2.99232 -0.00002 0.00002 -0.00016 -0.00013 2.99218 R13 2.07787 0.00000 -0.00002 0.00000 -0.00002 2.07785 R14 2.08252 0.00005 -0.00006 0.00022 0.00016 2.08267 R15 2.08823 0.00004 -0.00006 0.00015 0.00009 2.08833 R16 2.08476 -0.00004 0.00002 -0.00017 -0.00015 2.08461 A1 2.05121 -0.00001 0.00027 -0.00007 0.00022 2.05143 A2 1.87461 0.00004 -0.00001 0.00035 0.00034 1.87496 A3 1.88169 0.00006 0.00012 0.00061 0.00073 1.88242 A4 1.89115 -0.00003 -0.00021 -0.00042 -0.00062 1.89052 A5 1.89265 -0.00004 -0.00016 -0.00038 -0.00055 1.89210 A6 1.86443 -0.00001 -0.00005 -0.00009 -0.00014 1.86429 A7 1.72208 0.00001 -0.00016 0.00029 0.00014 1.72223 A8 1.93312 0.00002 0.00018 0.00013 0.00032 1.93343 A9 1.93136 0.00001 0.00025 0.00014 0.00039 1.93175 A10 1.99791 0.00000 0.00005 0.00008 0.00013 1.99804 A11 2.00249 0.00000 0.00004 0.00010 0.00013 2.00262 A12 1.87397 -0.00004 -0.00030 -0.00065 -0.00095 1.87303 A13 1.92810 -0.00001 0.00004 -0.00009 -0.00005 1.92806 A14 2.05075 -0.00001 -0.00011 -0.00007 -0.00018 2.05057 A15 2.15478 0.00001 0.00012 -0.00007 0.00005 2.15482 A16 1.92809 -0.00001 0.00004 -0.00009 -0.00004 1.92805 A17 2.15479 0.00001 0.00012 -0.00007 0.00004 2.15483 A18 2.05076 -0.00001 -0.00011 -0.00007 -0.00018 2.05058 A19 1.72209 0.00001 -0.00016 0.00029 0.00014 1.72223 A20 2.00249 0.00000 0.00003 0.00010 0.00013 2.00262 A21 1.99790 0.00000 0.00005 0.00008 0.00013 1.99804 A22 1.93137 0.00001 0.00024 0.00014 0.00038 1.93175 A23 1.93311 0.00002 0.00018 0.00014 0.00032 1.93343 A24 1.87397 -0.00004 -0.00030 -0.00065 -0.00095 1.87303 A25 2.05122 -0.00001 0.00027 -0.00007 0.00022 2.05143 A26 1.89114 -0.00003 -0.00020 -0.00041 -0.00062 1.89052 A27 1.89265 -0.00004 -0.00016 -0.00039 -0.00055 1.89210 A28 1.87461 0.00004 -0.00001 0.00036 0.00034 1.87495 A29 1.88169 0.00006 0.00012 0.00061 0.00073 1.88242 A30 1.86443 -0.00001 -0.00005 -0.00009 -0.00014 1.86429 D1 -0.70539 0.00000 0.00109 0.00018 0.00127 -0.70413 D2 1.39584 0.00002 0.00114 0.00048 0.00161 1.39746 D3 -2.81116 -0.00001 0.00104 -0.00015 0.00088 -2.81027 D4 1.43054 -0.00002 0.00101 -0.00013 0.00087 1.43141 D5 -2.75141 -0.00001 0.00105 0.00017 0.00122 -2.75019 D6 -0.67523 -0.00004 0.00095 -0.00046 0.00049 -0.67474 D7 -2.84914 0.00002 0.00101 0.00024 0.00124 -2.84790 D8 -0.74790 0.00003 0.00105 0.00054 0.00159 -0.74631 D9 1.32828 0.00001 0.00096 -0.00009 0.00086 1.32914 D10 0.60305 -0.00002 -0.00158 -0.00039 -0.00197 0.60108 D11 -1.52438 -0.00003 -0.00160 -0.00047 -0.00207 -1.52646 D12 2.74121 0.00002 -0.00135 0.00006 -0.00129 2.73992 D13 -1.52439 -0.00003 -0.00160 -0.00047 -0.00207 -1.52646 D14 2.63137 -0.00004 -0.00162 -0.00056 -0.00218 2.62919 D15 0.61377 0.00001 -0.00137 -0.00003 -0.00140 0.61238 D16 2.74120 0.00002 -0.00135 0.00006 -0.00129 2.73991 D17 0.61377 0.00001 -0.00137 -0.00002 -0.00140 0.61237 D18 -1.40382 0.00006 -0.00112 0.00051 -0.00061 -1.40444 D19 1.16663 0.00001 -0.00009 -0.00005 -0.00013 1.16650 D20 -1.43518 0.00001 -0.00021 0.00035 0.00014 -1.43504 D21 -0.88590 -0.00002 -0.00023 -0.00041 -0.00064 -0.88654 D22 2.79547 -0.00003 -0.00035 -0.00001 -0.00036 2.79511 D23 -3.06420 0.00004 0.00012 0.00034 0.00046 -3.06374 D24 0.61717 0.00003 0.00000 0.00074 0.00074 0.61791 D25 -1.60770 -0.00002 -0.00073 0.00025 -0.00049 -1.60819 D26 0.95579 -0.00002 -0.00069 -0.00018 -0.00087 0.95492 D27 0.95579 -0.00002 -0.00069 -0.00018 -0.00087 0.95491 D28 -2.76390 -0.00002 -0.00065 -0.00061 -0.00126 -2.76516 D29 1.16663 0.00001 -0.00009 -0.00004 -0.00013 1.16650 D30 -3.06419 0.00004 0.00012 0.00034 0.00046 -3.06374 D31 -0.88589 -0.00002 -0.00023 -0.00041 -0.00065 -0.88654 D32 -1.43519 0.00001 -0.00021 0.00035 0.00014 -1.43505 D33 0.61717 0.00003 -0.00001 0.00074 0.00073 0.61791 D34 2.79547 -0.00003 -0.00035 -0.00001 -0.00037 2.79510 D35 -0.70540 0.00000 0.00109 0.00018 0.00127 -0.70413 D36 1.43052 -0.00002 0.00101 -0.00012 0.00088 1.43140 D37 -2.84916 0.00002 0.00101 0.00025 0.00126 -2.84790 D38 -2.81118 -0.00001 0.00104 -0.00014 0.00090 -2.81028 D39 -0.67525 -0.00004 0.00096 -0.00045 0.00051 -0.67474 D40 1.32825 0.00001 0.00096 -0.00008 0.00088 1.32913 D41 1.39582 0.00002 0.00114 0.00049 0.00163 1.39745 D42 -2.75144 -0.00001 0.00106 0.00018 0.00124 -2.75020 D43 -0.74793 0.00003 0.00106 0.00055 0.00161 -0.74632 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002824 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-4.545517D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450510 -1.672718 0.128455 2 6 0 -0.875778 -1.601190 -0.020703 3 6 0 -0.713542 -0.119288 0.014811 4 6 0 -1.046267 0.367359 1.243852 5 6 0 -2.485276 0.756813 1.278429 6 6 0 -3.126151 -0.683251 1.127985 7 1 0 -0.380081 -2.134809 0.806440 8 1 0 -0.552442 -2.077210 -0.957649 9 1 0 -2.885790 -1.505572 -0.873457 10 1 0 -2.715850 -2.701851 0.424045 11 1 0 -0.601526 0.014668 2.166219 12 1 0 -2.811307 1.231002 2.215369 13 1 0 -2.800661 1.413445 0.451386 14 1 0 -3.130085 -1.150050 2.129642 15 1 0 -4.180931 -0.554768 0.831631 16 1 0 -0.878989 0.423959 -0.907393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583396 0.000000 3 C 2.333049 1.491179 0.000000 4 C 2.716233 2.345922 1.363111 0.000000 5 C 2.688172 3.136623 2.345917 1.491180 0.000000 6 C 1.560319 2.688173 2.716228 2.333051 1.583395 7 H 2.227076 1.102103 2.190935 2.626019 3.607783 8 H 2.223938 1.099550 2.192052 3.326618 4.094824 9 H 1.105094 2.185515 2.725705 3.372642 3.147922 10 H 1.103129 2.189776 3.293379 3.588822 3.570083 11 H 3.227769 2.732917 2.158482 1.083027 2.210761 12 H 3.594019 4.094826 3.326614 2.192052 1.099549 13 H 3.122706 3.607779 2.626011 2.190935 1.102104 14 H 2.177097 3.147921 3.372634 2.725702 2.185514 15 H 2.176838 3.570085 3.588820 3.293382 2.189776 16 H 2.817572 2.210759 1.083028 2.158480 2.732904 6 7 8 9 10 6 C 0.000000 7 H 3.122709 0.000000 8 H 3.594019 1.773425 0.000000 9 H 2.177098 3.081650 2.403824 0.000000 10 H 2.176838 2.433840 2.641891 1.772984 0.000000 11 H 2.817580 2.553093 3.759908 4.094950 3.858110 12 H 2.223937 4.384590 5.110263 4.127376 4.322648 13 H 2.227076 4.309916 4.384581 3.206730 4.116261 14 H 1.105095 3.206732 4.127376 3.033922 2.342806 15 H 1.103129 4.116263 4.322648 2.342807 2.631075 16 H 3.227757 3.119844 2.522897 2.784150 3.862314 11 12 13 14 15 11 H 0.000000 12 H 2.522899 0.000000 13 H 3.119844 1.773425 0.000000 14 H 2.784154 2.403826 3.081651 0.000000 15 H 3.862321 2.641888 2.433843 1.772984 0.000000 16 H 3.113132 3.759895 2.553074 4.094938 3.858099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771627 1.135307 -0.115093 2 6 0 -1.557004 -0.205762 0.187994 3 6 0 -0.571450 -1.174962 -0.371426 4 6 0 0.571459 -1.174962 0.371427 5 6 0 1.557003 -0.205753 -0.187997 6 6 0 0.771620 1.135310 0.115095 7 1 0 -1.741677 -0.314901 1.269020 8 1 0 -2.535920 -0.204136 -0.312734 9 1 0 -0.965452 1.401156 -1.170076 10 1 0 -1.215923 1.934348 0.502181 11 1 0 0.588475 -1.344020 1.441042 12 1 0 2.535922 -0.204121 0.312725 13 1 0 1.741671 -0.314890 -1.269024 14 1 0 0.965442 1.401156 1.170080 15 1 0 1.215913 1.934357 -0.502174 16 1 0 -0.588459 -1.344011 -1.441044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2766229 4.2004025 2.7266755 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 147.5451415067 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\ps4615\Desktop\TS comp lab\Excercise 1\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000044 0.000001 Ang= 0.01 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) = 0.769256041528E-01 A.U. after 8 cycles NFock= 7 Conv=0.85D-08 -V/T= 1.0036 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 0.000109653 -0.000058233 -0.000039716 2 6 -0.000108750 0.000047837 0.000019721 3 6 -0.000006722 0.000025439 -0.000097549 4 6 0.000020551 -0.000015625 0.000096937 5 6 0.000005166 -0.000118243 -0.000019903 6 6 -0.000014266 0.000122939 0.000039981 7 1 0.000012975 -0.000015769 0.000009954 8 1 0.000006901 -0.000014131 -0.000000108 9 1 -0.000007124 0.000010282 -0.000006433 10 1 -0.000005370 0.000019670 0.000002653 11 1 -0.000021945 0.000015227 -0.000040079 12 1 -0.000010687 0.000011616 0.000000302 13 1 -0.000009969 0.000017718 -0.000009752 14 1 0.000006936 -0.000010345 0.000006335 15 1 0.000016322 -0.000012135 -0.000002727 16 1 0.000006329 -0.000026246 0.000040385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122939 RMS 0.000043427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083767 RMS 0.000017109 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -5.03D-07 DEPred=-4.55D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.86D-03 DXMaxT set to 1.32D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00754 0.01273 0.01582 0.02566 Eigenvalues --- 0.02794 0.03759 0.04706 0.04878 0.05245 Eigenvalues --- 0.05585 0.06114 0.06520 0.06829 0.07025 Eigenvalues --- 0.07310 0.07792 0.08598 0.09208 0.10161 Eigenvalues --- 0.12497 0.13186 0.13611 0.14971 0.18269 Eigenvalues --- 0.21946 0.27377 0.29568 0.29819 0.30841 Eigenvalues --- 0.31319 0.31383 0.31385 0.31390 0.31412 Eigenvalues --- 0.31465 0.31467 0.31507 0.32132 0.33503 Eigenvalues --- 0.36093 0.63512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.30462929D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20215 -0.17297 -0.05510 0.01662 0.00931 Iteration 1 RMS(Cart)= 0.00022107 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99219 -0.00008 -0.00009 -0.00027 -0.00035 2.99183 R2 2.94858 0.00004 0.00018 0.00006 0.00025 2.94882 R3 2.08833 0.00001 0.00005 0.00001 0.00006 2.08838 R4 2.08461 -0.00002 -0.00008 0.00000 -0.00009 2.08453 R5 2.81792 -0.00001 -0.00001 -0.00002 -0.00003 2.81789 R6 2.08267 0.00002 0.00003 0.00007 0.00010 2.08277 R7 2.07785 0.00001 -0.00005 0.00008 0.00003 2.07787 R8 2.57591 0.00003 0.00003 0.00006 0.00009 2.57599 R9 2.04663 -0.00005 -0.00005 -0.00007 -0.00013 2.04650 R10 2.81792 -0.00001 -0.00001 -0.00002 -0.00003 2.81789 R11 2.04662 -0.00005 -0.00005 -0.00007 -0.00013 2.04650 R12 2.99218 -0.00008 -0.00009 -0.00026 -0.00035 2.99183 R13 2.07785 0.00001 -0.00005 0.00008 0.00003 2.07787 R14 2.08267 0.00002 0.00003 0.00007 0.00010 2.08277 R15 2.08833 0.00001 0.00004 0.00001 0.00006 2.08838 R16 2.08461 -0.00002 -0.00008 0.00000 -0.00009 2.08453 A1 2.05143 0.00000 -0.00010 -0.00003 -0.00011 2.05132 A2 1.87496 0.00000 0.00006 0.00006 0.00011 1.87507 A3 1.88242 0.00001 0.00023 0.00003 0.00026 1.88268 A4 1.89052 0.00000 -0.00009 -0.00005 -0.00014 1.89038 A5 1.89210 -0.00001 -0.00004 -0.00008 -0.00013 1.89197 A6 1.86429 0.00000 -0.00006 0.00009 0.00003 1.86432 A7 1.72223 0.00001 -0.00010 0.00015 0.00006 1.72229 A8 1.93343 0.00000 0.00006 0.00000 0.00006 1.93349 A9 1.93175 -0.00001 0.00008 0.00001 0.00009 1.93184 A10 1.99804 0.00000 0.00007 -0.00005 0.00002 1.99805 A11 2.00262 0.00000 0.00012 -0.00003 0.00009 2.00272 A12 1.87303 -0.00001 -0.00021 -0.00007 -0.00028 1.87275 A13 1.92806 -0.00002 -0.00006 -0.00008 -0.00013 1.92792 A14 2.05057 0.00001 -0.00005 0.00009 0.00004 2.05061 A15 2.15482 0.00001 0.00006 0.00003 0.00009 2.15491 A16 1.92805 -0.00002 -0.00006 -0.00008 -0.00013 1.92792 A17 2.15483 0.00001 0.00006 0.00003 0.00009 2.15492 A18 2.05058 0.00001 -0.00005 0.00009 0.00004 2.05061 A19 1.72223 0.00001 -0.00010 0.00015 0.00006 1.72229 A20 2.00262 0.00000 0.00012 -0.00003 0.00009 2.00272 A21 1.99804 0.00000 0.00007 -0.00005 0.00002 1.99805 A22 1.93175 -0.00001 0.00008 0.00001 0.00009 1.93184 A23 1.93343 0.00000 0.00006 0.00000 0.00006 1.93349 A24 1.87303 -0.00001 -0.00021 -0.00007 -0.00028 1.87275 A25 2.05143 0.00000 -0.00010 -0.00003 -0.00011 2.05132 A26 1.89052 0.00000 -0.00009 -0.00005 -0.00014 1.89038 A27 1.89210 -0.00001 -0.00004 -0.00008 -0.00013 1.89197 A28 1.87495 0.00000 0.00006 0.00006 0.00011 1.87507 A29 1.88242 0.00001 0.00023 0.00003 0.00026 1.88268 A30 1.86429 0.00000 -0.00006 0.00009 0.00003 1.86432 D1 -0.70413 0.00000 -0.00033 0.00004 -0.00029 -0.70442 D2 1.39746 0.00000 -0.00028 0.00006 -0.00021 1.39724 D3 -2.81027 -0.00001 -0.00045 -0.00002 -0.00046 -2.81074 D4 1.43141 -0.00001 -0.00047 0.00000 -0.00047 1.43094 D5 -2.75019 0.00000 -0.00042 0.00002 -0.00039 -2.75058 D6 -0.67474 -0.00001 -0.00059 -0.00005 -0.00064 -0.67538 D7 -2.84790 0.00000 -0.00039 0.00014 -0.00025 -2.84815 D8 -0.74631 0.00001 -0.00034 0.00017 -0.00018 -0.74649 D9 1.32914 0.00000 -0.00051 0.00009 -0.00043 1.32872 D10 0.60108 0.00000 0.00046 -0.00011 0.00035 0.60143 D11 -1.52646 0.00000 0.00053 -0.00013 0.00040 -1.52606 D12 2.73992 0.00000 0.00067 -0.00016 0.00051 2.74042 D13 -1.52646 0.00000 0.00053 -0.00013 0.00040 -1.52606 D14 2.62919 0.00000 0.00059 -0.00015 0.00044 2.62963 D15 0.61238 0.00000 0.00073 -0.00018 0.00055 0.61293 D16 2.73991 0.00000 0.00067 -0.00016 0.00051 2.74042 D17 0.61237 0.00000 0.00073 -0.00018 0.00055 0.61293 D18 -1.40444 0.00001 0.00087 -0.00021 0.00067 -1.40377 D19 1.16650 0.00001 0.00017 -0.00001 0.00016 1.16666 D20 -1.43504 0.00001 0.00023 -0.00009 0.00014 -1.43490 D21 -0.88654 0.00000 0.00013 -0.00008 0.00005 -0.88649 D22 2.79511 0.00000 0.00019 -0.00016 0.00003 2.79514 D23 -3.06374 0.00001 0.00026 0.00008 0.00034 -3.06340 D24 0.61791 0.00000 0.00032 0.00000 0.00032 0.61823 D25 -1.60819 0.00000 -0.00012 0.00016 0.00004 -1.60815 D26 0.95492 0.00000 -0.00022 0.00026 0.00003 0.95495 D27 0.95491 0.00000 -0.00022 0.00026 0.00004 0.95495 D28 -2.76516 0.00000 -0.00033 0.00036 0.00003 -2.76513 D29 1.16650 0.00001 0.00017 -0.00001 0.00016 1.16666 D30 -3.06374 0.00001 0.00026 0.00008 0.00034 -3.06340 D31 -0.88654 0.00000 0.00013 -0.00008 0.00005 -0.88649 D32 -1.43505 0.00001 0.00023 -0.00008 0.00014 -1.43490 D33 0.61791 0.00000 0.00032 0.00001 0.00032 0.61823 D34 2.79510 0.00000 0.00019 -0.00016 0.00003 2.79513 D35 -0.70413 0.00000 -0.00032 0.00004 -0.00028 -0.70442 D36 1.43140 -0.00001 -0.00046 0.00000 -0.00046 1.43094 D37 -2.84790 0.00000 -0.00039 0.00014 -0.00025 -2.84815 D38 -2.81028 -0.00001 -0.00044 -0.00001 -0.00046 -2.81074 D39 -0.67474 -0.00001 -0.00058 -0.00005 -0.00063 -0.67538 D40 1.32913 0.00000 -0.00051 0.00009 -0.00042 1.32871 D41 1.39745 0.00000 -0.00027 0.00006 -0.00021 1.39724 D42 -2.75020 0.00000 -0.00041 0.00003 -0.00038 -2.75058 D43 -0.74632 0.00001 -0.00034 0.00017 -0.00017 -0.74649 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-7.098213D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5834 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5603 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1051 -DE/DX = 0.0 ! ! R4 R(1,10) 1.1031 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4912 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1021 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3631 -DE/DX = 0.0 ! ! R9 R(3,16) 1.083 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4912 -DE/DX = 0.0 ! ! R11 R(4,11) 1.083 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5834 -DE/DX = -0.0001 ! ! R13 R(5,12) 1.0995 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1021 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1051 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1031 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.5384 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.427 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.8546 -DE/DX = 0.0 ! ! A4 A(6,1,9) 108.3191 -DE/DX = 0.0 ! ! A5 A(6,1,10) 108.4092 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.816 -DE/DX = 0.0 ! ! A7 A(1,2,3) 98.6763 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.7775 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.6812 -DE/DX = 0.0 ! ! A10 A(3,2,7) 114.4791 -DE/DX = 0.0 ! ! A11 A(3,2,8) 114.7419 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.3165 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.4695 -DE/DX = 0.0 ! ! A14 A(2,3,16) 117.4891 -DE/DX = 0.0 ! ! A15 A(4,3,16) 123.4623 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.469 -DE/DX = 0.0 ! ! A17 A(3,4,11) 123.4626 -DE/DX = 0.0 ! ! A18 A(5,4,11) 117.4893 -DE/DX = 0.0 ! ! A19 A(4,5,6) 98.6764 -DE/DX = 0.0 ! ! A20 A(4,5,12) 114.7419 -DE/DX = 0.0 ! ! A21 A(4,5,13) 114.479 -DE/DX = 0.0 ! ! A22 A(6,5,12) 110.6812 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.7776 -DE/DX = 0.0 ! ! A24 A(12,5,13) 107.3165 -DE/DX = 0.0 ! ! A25 A(1,6,5) 117.5384 -DE/DX = 0.0 ! ! A26 A(1,6,14) 108.319 -DE/DX = 0.0 ! ! A27 A(1,6,15) 108.4092 -DE/DX = 0.0 ! ! A28 A(5,6,14) 107.427 -DE/DX = 0.0 ! ! A29 A(5,6,15) 107.8547 -DE/DX = 0.0 ! ! A30 A(14,6,15) 106.8159 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -40.3435 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 80.0684 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -161.0168 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 82.0138 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -157.5744 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -38.6595 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -163.1724 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -42.7605 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 76.1543 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 34.4396 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -87.4594 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 156.9857 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) -87.4595 -DE/DX = 0.0 ! ! D14 D(9,1,6,14) 150.6414 -DE/DX = 0.0 ! ! D15 D(9,1,6,15) 35.0866 -DE/DX = 0.0 ! ! D16 D(10,1,6,5) 156.9855 -DE/DX = 0.0 ! ! D17 D(10,1,6,14) 35.0865 -DE/DX = 0.0 ! ! D18 D(10,1,6,15) -80.4684 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 66.8353 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -82.2218 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -50.7949 -DE/DX = 0.0 ! ! D22 D(7,2,3,16) 160.1479 -DE/DX = 0.0 ! ! D23 D(8,2,3,4) -175.5393 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) 35.4036 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -92.1426 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) 54.7128 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) 54.7126 -DE/DX = 0.0 ! ! D28 D(16,3,4,11) -158.432 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 66.8353 -DE/DX = 0.0 ! ! D30 D(3,4,5,12) -175.5392 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -50.795 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -82.2221 -DE/DX = 0.0 ! ! D33 D(11,4,5,12) 35.4034 -DE/DX = 0.0 ! ! D34 D(11,4,5,13) 160.1475 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -40.3438 -DE/DX = 0.0 ! ! D36 D(4,5,6,14) 82.0133 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) -163.1729 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -161.0172 -DE/DX = 0.0 ! ! D39 D(12,5,6,14) -38.66 -DE/DX = 0.0 ! ! D40 D(12,5,6,15) 76.1538 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 80.068 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) -157.5748 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) -42.761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450510 -1.672718 0.128455 2 6 0 -0.875778 -1.601190 -0.020703 3 6 0 -0.713542 -0.119288 0.014811 4 6 0 -1.046267 0.367359 1.243852 5 6 0 -2.485276 0.756813 1.278429 6 6 0 -3.126151 -0.683251 1.127985 7 1 0 -0.380081 -2.134809 0.806440 8 1 0 -0.552442 -2.077210 -0.957649 9 1 0 -2.885790 -1.505572 -0.873457 10 1 0 -2.715850 -2.701851 0.424045 11 1 0 -0.601526 0.014668 2.166219 12 1 0 -2.811307 1.231002 2.215369 13 1 0 -2.800661 1.413445 0.451386 14 1 0 -3.130085 -1.150050 2.129642 15 1 0 -4.180931 -0.554768 0.831631 16 1 0 -0.878989 0.423959 -0.907393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583396 0.000000 3 C 2.333049 1.491179 0.000000 4 C 2.716233 2.345922 1.363111 0.000000 5 C 2.688172 3.136623 2.345917 1.491180 0.000000 6 C 1.560319 2.688173 2.716228 2.333051 1.583395 7 H 2.227076 1.102103 2.190935 2.626019 3.607783 8 H 2.223938 1.099550 2.192052 3.326618 4.094824 9 H 1.105094 2.185515 2.725705 3.372642 3.147922 10 H 1.103129 2.189776 3.293379 3.588822 3.570083 11 H 3.227769 2.732917 2.158482 1.083027 2.210761 12 H 3.594019 4.094826 3.326614 2.192052 1.099549 13 H 3.122706 3.607779 2.626011 2.190935 1.102104 14 H 2.177097 3.147921 3.372634 2.725702 2.185514 15 H 2.176838 3.570085 3.588820 3.293382 2.189776 16 H 2.817572 2.210759 1.083028 2.158480 2.732904 6 7 8 9 10 6 C 0.000000 7 H 3.122709 0.000000 8 H 3.594019 1.773425 0.000000 9 H 2.177098 3.081650 2.403824 0.000000 10 H 2.176838 2.433840 2.641891 1.772984 0.000000 11 H 2.817580 2.553093 3.759908 4.094950 3.858110 12 H 2.223937 4.384590 5.110263 4.127376 4.322648 13 H 2.227076 4.309916 4.384581 3.206730 4.116261 14 H 1.105095 3.206732 4.127376 3.033922 2.342806 15 H 1.103129 4.116263 4.322648 2.342807 2.631075 16 H 3.227757 3.119844 2.522897 2.784150 3.862314 11 12 13 14 15 11 H 0.000000 12 H 2.522899 0.000000 13 H 3.119844 1.773425 0.000000 14 H 2.784154 2.403826 3.081651 0.000000 15 H 3.862321 2.641888 2.433843 1.772984 0.000000 16 H 3.113132 3.759895 2.553074 4.094938 3.858099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771627 1.135307 -0.115093 2 6 0 -1.557004 -0.205762 0.187994 3 6 0 -0.571450 -1.174962 -0.371426 4 6 0 0.571459 -1.174962 0.371427 5 6 0 1.557003 -0.205753 -0.187997 6 6 0 0.771620 1.135310 0.115095 7 1 0 -1.741677 -0.314901 1.269020 8 1 0 -2.535920 -0.204136 -0.312734 9 1 0 -0.965452 1.401156 -1.170076 10 1 0 -1.215923 1.934348 0.502181 11 1 0 0.588475 -1.344020 1.441042 12 1 0 2.535922 -0.204121 0.312725 13 1 0 1.741671 -0.314890 -1.269024 14 1 0 0.965442 1.401156 1.170080 15 1 0 1.215913 1.934357 -0.502174 16 1 0 -0.588459 -1.344011 -1.441044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2766229 4.2004025 2.7266755 ********************************************************************** 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 -- -1.09097 -0.95250 -0.92384 -0.77460 -0.73625 Alpha occ. eigenvalues -- -0.70460 -0.56713 -0.55649 -0.55600 -0.53037 Alpha occ. eigenvalues -- -0.47995 -0.45377 -0.45103 -0.43784 -0.42909 Alpha occ. eigenvalues -- -0.41324 -0.30176 Alpha virt. eigenvalues -- 0.02253 0.13621 0.14475 0.15235 0.18095 Alpha virt. eigenvalues -- 0.18709 0.19857 0.20902 0.21051 0.22235 Alpha virt. eigenvalues -- 0.22953 0.23296 0.23442 0.23513 0.23610 Alpha virt. eigenvalues -- 0.23947 0.25424 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09097 -0.95250 -0.92384 -0.77460 -0.73625 1 1 C 1S 0.33819 0.24892 0.42344 -0.14145 0.36289 2 1PX 0.04323 -0.15117 0.08169 -0.17074 -0.18385 3 1PY -0.08331 -0.07922 0.10699 -0.13418 0.10504 4 1PZ 0.01374 0.00539 0.00849 0.01973 -0.03061 5 2 C 1S 0.34135 0.47025 -0.04247 0.38619 -0.11913 6 1PX 0.11375 0.00598 -0.03904 -0.18962 0.00853 7 1PY 0.00506 0.01955 0.17214 0.02507 0.24949 8 1PZ -0.03050 -0.03080 0.00709 0.03828 0.03546 9 3 C 1S 0.37499 0.18199 -0.38077 -0.23128 -0.26194 10 1PX 0.06004 -0.16933 -0.10501 -0.21667 0.16877 11 1PY 0.10590 0.07832 0.02231 0.08882 -0.01260 12 1PZ 0.07402 0.02305 -0.06550 -0.02145 0.07406 13 4 C 1S 0.37499 -0.18199 -0.38077 -0.23128 0.26194 14 1PX -0.06004 -0.16933 0.10502 0.21666 0.16877 15 1PY 0.10590 -0.07833 0.02231 0.08882 0.01260 16 1PZ -0.07402 0.02305 0.06550 0.02145 0.07406 17 5 C 1S 0.34135 -0.47025 -0.04247 0.38619 0.11913 18 1PX -0.11375 0.00598 0.03904 0.18962 0.00854 19 1PY 0.00506 -0.01955 0.17214 0.02507 -0.24949 20 1PZ 0.03050 -0.03080 -0.00709 -0.03828 0.03546 21 6 C 1S 0.33819 -0.24892 0.42345 -0.14145 -0.36289 22 1PX -0.04323 -0.15117 -0.08169 0.17075 -0.18384 23 1PY -0.08331 0.07922 0.10699 -0.13418 -0.10504 24 1PZ -0.01375 0.00539 -0.00849 -0.01973 -0.03061 25 7 H 1S 0.13564 0.19570 -0.02142 0.21279 -0.04752 26 8 H 1S 0.11738 0.21933 -0.00238 0.26417 -0.06808 27 9 H 1S 0.13850 0.11457 0.19538 -0.07526 0.21550 28 10 H 1S 0.12493 0.11742 0.22145 -0.07452 0.24661 29 11 H 1S 0.13538 -0.06788 -0.14496 -0.10096 0.16700 30 12 H 1S 0.11738 -0.21933 -0.00238 0.26417 0.06809 31 13 H 1S 0.13564 -0.19570 -0.02142 0.21279 0.04752 32 14 H 1S 0.13850 -0.11457 0.19538 -0.07526 -0.21550 33 15 H 1S 0.12493 -0.11742 0.22145 -0.07452 -0.24661 34 16 H 1S 0.13538 0.06788 -0.14496 -0.10095 -0.16700 6 7 8 9 10 O O O O O Eigenvalues -- -0.70460 -0.56713 -0.55649 -0.55600 -0.53037 1 1 C 1S -0.14218 -0.02789 -0.02337 0.03521 0.08443 2 1PX 0.03840 -0.16707 -0.02193 -0.08086 -0.00298 3 1PY -0.03918 0.30659 0.23073 0.06068 -0.02516 4 1PZ 0.17968 -0.08426 0.17297 0.46197 0.00302 5 2 C 1S 0.15956 -0.03199 0.01203 -0.03736 -0.03793 6 1PX -0.07970 -0.29775 -0.11545 0.08083 0.45735 7 1PY -0.01434 -0.08901 -0.03476 0.09133 -0.15825 8 1PZ 0.23945 -0.14665 0.39359 0.13873 0.03138 9 3 C 1S -0.25709 0.11953 0.02010 0.10451 0.13086 10 1PX 0.01065 -0.08163 0.21360 0.04353 -0.22132 11 1PY 0.01442 -0.23125 -0.18017 -0.05468 0.09433 12 1PZ 0.31622 -0.19241 0.18612 -0.18611 0.24505 13 4 C 1S 0.25709 0.11953 0.02006 -0.10451 -0.13086 14 1PX 0.01065 0.08163 -0.21359 0.04360 -0.22132 15 1PY -0.01442 -0.23125 -0.18015 0.05473 -0.09433 16 1PZ 0.31622 0.19242 -0.18618 -0.18604 0.24505 17 5 C 1S -0.15956 -0.03199 0.01204 0.03735 0.03793 18 1PX -0.07970 0.29775 0.11548 0.08081 0.45735 19 1PY 0.01434 -0.08900 -0.03479 -0.09132 0.15825 20 1PZ 0.23945 0.14664 -0.39354 0.13887 0.03137 21 6 C 1S 0.14218 -0.02789 -0.02339 -0.03520 -0.08443 22 1PX 0.03840 0.16707 0.02190 -0.08086 -0.00298 23 1PY 0.03918 0.30659 0.23071 -0.06074 0.02516 24 1PZ 0.17968 0.08423 -0.17282 0.46203 0.00302 25 7 H 1S 0.23033 -0.06439 0.28622 0.05910 -0.03809 26 8 H 1S 0.05129 0.21686 -0.04673 -0.11475 -0.32561 27 9 H 1S -0.18464 0.11834 -0.08545 -0.27121 0.03275 28 10 H 1S -0.03000 0.15655 0.18248 0.25847 0.03074 29 11 H 1S 0.31313 0.22356 -0.09200 -0.17906 0.10508 30 12 H 1S -0.05129 0.21685 -0.04670 0.11478 0.32561 31 13 H 1S -0.23033 -0.06439 0.28620 -0.05920 0.03809 32 14 H 1S 0.18464 0.11832 -0.08536 0.27124 -0.03275 33 15 H 1S 0.03000 0.15657 0.18239 -0.25852 -0.03074 34 16 H 1S -0.31313 0.22355 -0.09194 0.17910 -0.10508 11 12 13 14 15 O O O O O Eigenvalues -- -0.47995 -0.45377 -0.45103 -0.43784 -0.42909 1 1 C 1S -0.01960 0.00761 -0.03138 0.00848 -0.06270 2 1PX -0.48374 0.05297 0.13229 -0.01443 -0.25863 3 1PY -0.08709 0.17766 0.16732 -0.41409 0.21367 4 1PZ -0.09638 -0.20747 -0.24045 -0.06545 0.21678 5 2 C 1S -0.01958 -0.03880 0.01763 0.08089 0.02921 6 1PX 0.01273 -0.04481 -0.09681 0.19174 0.22918 7 1PY 0.29662 -0.13650 -0.27889 0.34533 -0.17913 8 1PZ -0.09234 0.43435 -0.12665 0.11817 -0.10355 9 3 C 1S 0.00733 0.05826 0.01105 -0.05119 0.02576 10 1PX 0.29522 0.03940 0.03949 0.15395 -0.22995 11 1PY -0.01259 -0.10307 0.10053 0.03312 0.25009 12 1PZ 0.15606 -0.11472 0.36688 -0.13493 0.05912 13 4 C 1S 0.00733 -0.05825 0.01106 0.05119 0.02576 14 1PX -0.29522 0.03940 -0.03950 0.15395 0.22994 15 1PY -0.01259 0.10309 0.10051 -0.03312 0.25009 16 1PZ -0.15606 -0.11478 -0.36686 -0.13493 -0.05911 17 5 C 1S -0.01958 0.03880 0.01763 -0.08089 0.02921 18 1PX -0.01274 -0.04479 0.09682 0.19174 -0.22918 19 1PY 0.29663 0.13645 -0.27891 -0.34533 -0.17912 20 1PZ 0.09235 0.43437 0.12658 0.11817 0.10354 21 6 C 1S -0.01960 -0.00762 -0.03138 -0.00848 -0.06270 22 1PX 0.48374 0.05294 -0.13230 -0.01443 0.25863 23 1PY -0.08709 -0.17763 0.16734 0.41409 0.21366 24 1PZ 0.09638 -0.20743 0.24048 -0.06545 -0.21677 25 7 H 1S -0.10755 0.32963 -0.06543 0.08365 -0.08590 26 8 H 1S 0.01366 -0.14659 0.12637 -0.13787 -0.11567 27 9 H 1S 0.10683 0.18784 0.17371 -0.02026 -0.13031 28 10 H 1S 0.04978 -0.00193 -0.07198 -0.26689 0.27958 29 11 H 1S -0.11963 -0.13258 -0.30034 -0.06460 -0.06978 30 12 H 1S 0.01366 0.14661 0.12634 0.13787 -0.11567 31 13 H 1S -0.10755 -0.32964 -0.06537 -0.08365 -0.08590 32 14 H 1S 0.10683 -0.18781 0.17374 0.02026 -0.13031 33 15 H 1S 0.04978 0.00192 -0.07198 0.26690 0.27958 34 16 H 1S -0.11963 0.13254 -0.30036 0.06460 -0.06979 16 17 18 19 20 O O V V V Eigenvalues -- -0.41324 -0.30176 0.02253 0.13621 0.14475 1 1 C 1S -0.04096 -0.07798 -0.03895 -0.14388 0.21519 2 1PX -0.19446 0.05877 0.08908 0.15715 -0.03078 3 1PY 0.05154 0.14609 0.10895 0.39502 -0.34758 4 1PZ -0.34645 -0.03318 -0.01237 -0.08360 0.12523 5 2 C 1S -0.00422 -0.05844 0.08463 0.15386 -0.04080 6 1PX 0.16912 -0.13735 0.09725 0.15691 -0.01594 7 1PY -0.10996 0.02495 -0.14255 0.44571 -0.47636 8 1PZ 0.25356 0.05748 -0.04474 -0.05510 -0.00770 9 3 C 1S -0.01898 -0.04833 -0.11446 0.07343 -0.09298 10 1PX -0.15570 0.30945 0.24271 -0.11367 0.21652 11 1PY 0.03918 0.52698 0.56986 -0.00792 -0.15163 12 1PZ -0.10396 -0.21529 -0.18633 0.05712 -0.06471 13 4 C 1S -0.01898 -0.04833 0.11446 0.07343 0.09298 14 1PX 0.15570 -0.30945 0.24271 0.11367 0.21653 15 1PY 0.03918 0.52698 -0.56985 -0.00792 0.15164 16 1PZ 0.10396 0.21529 -0.18634 -0.05712 -0.06471 17 5 C 1S -0.00422 -0.05844 -0.08463 0.15386 0.04080 18 1PX -0.16912 0.13735 0.09725 -0.15691 -0.01594 19 1PY -0.10996 0.02495 0.14255 0.44569 0.47637 20 1PZ -0.25356 -0.05748 -0.04474 0.05510 -0.00770 21 6 C 1S -0.04096 -0.07798 0.03895 -0.14387 -0.21519 22 1PX 0.19446 -0.05877 0.08908 -0.15715 -0.03079 23 1PY 0.05154 0.14609 -0.10895 0.39500 0.34759 24 1PZ 0.34645 0.03318 -0.01237 0.08360 0.12524 25 7 H 1S 0.19988 0.05361 0.05792 0.02094 -0.01778 26 8 H 1S -0.22919 0.07073 -0.00889 -0.00819 0.03267 27 9 H 1S 0.29789 0.00877 -0.00965 -0.04787 0.05484 28 10 H 1S -0.08767 0.01654 0.06461 -0.13062 -0.00027 29 11 H 1S 0.08349 0.10693 0.02048 -0.01045 0.01560 30 12 H 1S -0.22919 0.07073 0.00889 -0.00819 -0.03267 31 13 H 1S 0.19988 0.05361 -0.05792 0.02094 0.01779 32 14 H 1S 0.29789 0.00877 0.00965 -0.04787 -0.05484 33 15 H 1S -0.08767 0.01654 -0.06461 -0.13062 0.00026 34 16 H 1S 0.08349 0.10693 -0.02049 -0.01045 -0.01560 21 22 23 24 25 V V V V V Eigenvalues -- 0.15235 0.18095 0.18709 0.19857 0.20902 1 1 C 1S 0.19455 -0.15258 -0.05344 -0.07492 0.02358 2 1PX 0.62784 -0.05742 0.03663 -0.12665 0.03543 3 1PY 0.02309 0.18636 0.08399 0.15283 -0.06679 4 1PZ 0.09851 -0.15880 -0.06413 0.26282 -0.21678 5 2 C 1S 0.02624 0.20441 0.18410 0.03184 -0.02859 6 1PX 0.10875 0.34144 0.34732 0.14218 -0.20915 7 1PY 0.10155 -0.03060 -0.18465 -0.00537 0.04932 8 1PZ 0.00574 -0.16966 -0.21197 0.21377 -0.31981 9 3 C 1S 0.00554 -0.03268 -0.24593 0.02645 0.06949 10 1PX 0.02608 0.31669 0.31412 0.13564 -0.01582 11 1PY -0.08405 -0.30803 -0.19737 0.04223 0.01049 12 1PZ 0.02972 0.00201 -0.17438 0.15060 -0.02520 13 4 C 1S -0.00554 0.03269 -0.24592 -0.02646 0.06949 14 1PX 0.02608 0.31670 -0.31411 0.13564 0.01581 15 1PY 0.08405 0.30804 -0.19736 -0.04223 0.01049 16 1PZ 0.02972 0.00200 0.17438 0.15059 0.02519 17 5 C 1S -0.02624 -0.20442 0.18409 -0.03184 -0.02859 18 1PX 0.10875 0.34145 -0.34730 0.14217 0.20915 19 1PY -0.10155 0.03061 -0.18464 0.00537 0.04933 20 1PZ 0.00574 -0.16967 0.21197 0.21376 0.31981 21 6 C 1S -0.19455 0.15258 -0.05343 0.07492 0.02358 22 1PX 0.62784 -0.05742 -0.03663 -0.12665 -0.03544 23 1PY -0.02308 -0.18637 0.08398 -0.15283 -0.06680 24 1PZ 0.09851 -0.15880 0.06413 0.26282 0.21679 25 7 H 1S -0.01159 0.06990 0.11282 -0.23682 0.32960 26 8 H 1S 0.13523 0.07652 0.07499 0.21698 -0.31876 27 9 H 1S 0.07396 -0.11032 -0.04635 0.27963 -0.21033 28 10 H 1S 0.04554 0.07712 0.04570 -0.26591 0.17001 29 11 H 1S -0.01585 0.01622 0.00195 -0.15278 -0.09083 30 12 H 1S -0.13523 -0.07652 0.07499 -0.21698 -0.31875 31 13 H 1S 0.01159 -0.06990 0.11282 0.23681 0.32960 32 14 H 1S -0.07396 0.11032 -0.04634 -0.27963 -0.21034 33 15 H 1S -0.04554 -0.07713 0.04569 0.26590 0.17002 34 16 H 1S 0.01585 -0.01622 0.00195 0.15278 -0.09083 26 27 28 29 30 V V V V V Eigenvalues -- 0.21051 0.22235 0.22953 0.23296 0.23442 1 1 C 1S -0.01063 -0.15373 -0.05179 -0.27648 -0.29552 2 1PX -0.00467 0.12745 0.06748 0.10978 0.03709 3 1PY 0.15434 -0.16036 0.01813 -0.11630 -0.14793 4 1PZ 0.27425 -0.32656 0.02215 0.24520 -0.00178 5 2 C 1S 0.05574 -0.08004 0.27450 -0.17791 0.14671 6 1PX -0.00555 0.13051 -0.11711 0.07580 0.06084 7 1PY 0.00164 0.08166 -0.04031 0.08939 0.00300 8 1PZ -0.25846 0.17649 -0.08755 -0.14658 0.17638 9 3 C 1S -0.06212 0.01162 -0.34091 0.07120 -0.05825 10 1PX -0.09924 -0.06528 -0.05899 -0.04881 -0.13602 11 1PY -0.09999 0.00674 -0.04050 -0.00287 -0.06533 12 1PZ -0.24337 0.04152 0.12601 -0.04269 -0.25954 13 4 C 1S 0.06212 0.01161 0.34091 0.07121 0.05825 14 1PX -0.09924 0.06528 -0.05899 0.04881 -0.13603 15 1PY 0.09999 0.00674 0.04050 -0.00286 0.06533 16 1PZ -0.24337 -0.04152 0.12600 0.04268 -0.25954 17 5 C 1S -0.05574 -0.08003 -0.27449 -0.17792 -0.14670 18 1PX -0.00555 -0.13051 -0.11711 -0.07580 0.06084 19 1PY -0.00164 0.08166 0.04030 0.08939 -0.00300 20 1PZ -0.25847 -0.17650 -0.08756 0.14659 0.17637 21 6 C 1S 0.01063 -0.15373 0.05179 -0.27646 0.29553 22 1PX -0.00467 -0.12745 0.06748 -0.10978 0.03709 23 1PY -0.15434 -0.16037 -0.01813 -0.11629 0.14794 24 1PZ 0.27424 0.32656 0.02216 -0.24520 -0.00176 25 7 H 1S 0.21416 -0.09037 -0.11520 0.25009 -0.24470 26 8 H 1S -0.17589 0.23672 -0.31176 0.09998 0.01961 27 9 H 1S 0.24264 -0.14702 0.06001 0.39688 0.22653 28 10 H 1S -0.25418 0.41692 0.04302 0.13770 0.28972 29 11 H 1S 0.21834 0.02644 -0.37477 -0.11268 0.20979 30 12 H 1S 0.17590 0.23672 0.31176 0.09999 -0.01961 31 13 H 1S -0.21417 -0.09037 0.11519 0.25010 0.24468 32 14 H 1S -0.24263 -0.14702 -0.06001 0.39686 -0.22656 33 15 H 1S 0.25417 0.41692 -0.04301 0.13769 -0.28973 34 16 H 1S -0.21834 0.02644 0.37478 -0.11268 -0.20979 31 32 33 34 V V V V Eigenvalues -- 0.23513 0.23610 0.23947 0.25424 1 1 C 1S -0.25142 -0.21814 0.09865 -0.01256 2 1PX 0.03386 0.13659 0.05310 -0.00084 3 1PY -0.17300 -0.06535 0.08084 -0.00920 4 1PZ 0.10152 0.04044 -0.01157 0.02519 5 2 C 1S -0.10570 0.34906 0.25469 -0.09001 6 1PX -0.09875 -0.16171 -0.23137 0.01254 7 1PY 0.07547 0.00252 0.00745 0.01324 8 1PZ -0.17139 0.02839 0.07780 -0.12078 9 3 C 1S 0.22593 -0.07898 0.31631 -0.24604 10 1PX 0.21754 0.07512 0.24957 -0.02050 11 1PY 0.04575 -0.03133 -0.02063 0.04752 12 1PZ 0.24953 0.02297 0.02711 0.40014 13 4 C 1S -0.22593 -0.07898 -0.31631 -0.24604 14 1PX 0.21754 -0.07512 0.24957 0.02049 15 1PY -0.04575 -0.03133 0.02063 0.04753 16 1PZ 0.24953 -0.02298 0.02711 -0.40015 17 5 C 1S 0.10570 0.34907 -0.25469 -0.09001 18 1PX -0.09874 0.16171 -0.23137 -0.01254 19 1PY -0.07547 0.00252 -0.00745 0.01324 20 1PZ -0.17138 -0.02839 0.07780 0.12078 21 6 C 1S 0.25142 -0.21815 -0.09865 -0.01256 22 1PX 0.03386 -0.13659 0.05310 0.00084 23 1PY 0.17300 -0.06535 -0.08084 -0.00920 24 1PZ 0.10152 -0.04044 -0.01157 -0.02519 25 7 H 1S 0.20409 -0.27137 -0.24567 0.13264 26 8 H 1S -0.08221 -0.32666 -0.27801 0.01112 27 9 H 1S 0.28024 0.20033 -0.06892 0.01887 28 10 H 1S 0.21429 0.19334 -0.07923 0.00054 29 11 H 1S -0.06184 0.08824 0.21001 0.48446 30 12 H 1S 0.08220 -0.32667 0.27801 0.01112 31 13 H 1S -0.20409 -0.27137 0.24567 0.13264 32 14 H 1S -0.28024 0.20033 0.06892 0.01887 33 15 H 1S -0.21429 0.19334 0.07923 0.00054 34 16 H 1S 0.06185 0.08823 -0.21001 0.48444 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10086 2 1PX -0.01831 0.98688 3 1PY 0.02709 -0.03791 1.03009 4 1PZ -0.00910 -0.00665 0.02098 1.13379 5 2 C 1S 0.18637 -0.18216 -0.37482 0.08868 1.09056 6 1PX 0.22126 -0.10278 -0.35247 0.08244 -0.05319 7 1PY 0.36053 -0.30815 -0.53194 0.15548 0.00516 8 1PZ -0.07485 0.06936 0.12570 0.03219 0.02291 9 3 C 1S -0.00305 0.00409 0.00349 0.00781 0.23095 10 1PX -0.00913 0.00460 -0.02354 -0.01523 -0.32621 11 1PY 0.00097 0.00223 -0.05254 -0.02090 0.19774 12 1PZ 0.00778 0.00025 0.01774 0.00647 0.17997 13 4 C 1S -0.00920 -0.01893 -0.00746 -0.00318 -0.01102 14 1PX 0.01726 -0.03668 -0.04770 0.00341 0.00486 15 1PY -0.07267 0.04528 0.13071 -0.01139 0.01463 16 1PZ -0.00867 0.02066 0.02863 0.00187 -0.00530 17 5 C 1S -0.00167 -0.00958 0.01607 0.00775 0.00389 18 1PX 0.01339 0.02850 -0.00916 0.00121 -0.00297 19 1PY 0.00379 -0.03417 -0.00197 0.00622 -0.04685 20 1PZ 0.00686 -0.00013 0.00489 0.00042 0.00042 21 6 C 1S 0.21143 0.43216 -0.06021 0.07463 -0.00167 22 1PX -0.43216 -0.71614 0.04473 -0.13613 0.00958 23 1PY -0.06021 -0.04474 0.12533 -0.00917 0.01607 24 1PZ -0.07463 -0.13613 0.00917 0.04231 -0.00775 25 7 H 1S -0.00041 0.00343 0.00259 -0.01102 0.51402 26 8 H 1S -0.01592 -0.00175 0.01944 -0.00269 0.52143 27 9 H 1S 0.50820 -0.13492 0.17971 -0.81695 -0.00160 28 10 H 1S 0.51277 -0.32664 0.59500 0.49700 -0.00863 29 11 H 1S -0.00164 0.00362 -0.00082 0.00030 -0.01140 30 12 H 1S 0.02896 0.05502 -0.00349 0.00566 -0.00101 31 13 H 1S -0.00364 0.00513 0.00681 -0.00003 0.00342 32 14 H 1S -0.00158 -0.00710 -0.00133 -0.00894 0.00358 33 15 H 1S -0.01683 -0.00070 0.02351 -0.00331 0.03652 34 16 H 1S -0.00243 0.00497 -0.00217 -0.00008 -0.01448 6 7 8 9 10 6 1PX 1.04572 7 1PY -0.00391 0.96816 8 1PZ 0.03872 -0.00908 1.12829 9 3 C 1S 0.29408 -0.36064 -0.16707 1.11842 10 1PX -0.28063 0.48930 0.20636 -0.03187 1.01770 11 1PY 0.22911 -0.06102 -0.15759 -0.05313 0.05486 12 1PZ 0.18943 -0.26731 -0.02815 -0.05232 -0.01539 13 4 C 1S -0.00679 0.01896 -0.01273 0.31086 0.39915 14 1PX -0.00085 0.01242 -0.01373 -0.39915 -0.48411 15 1PY 0.03352 -0.07607 0.02200 -0.10422 0.20469 16 1PZ 0.01805 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1PZ -0.01262 1.06713 13 4 C 1S -0.10422 0.28231 1.11842 14 1PX -0.20469 -0.28728 0.03187 1.01770 15 1PY 0.85494 -0.19697 -0.05313 -0.05486 0.97539 16 1PZ 0.19697 -0.13889 0.05232 -0.01540 0.01262 17 5 C 1S 0.01463 0.00530 0.23095 0.32620 0.19775 18 1PX -0.03352 0.01805 -0.29408 -0.28062 -0.22911 19 1PY -0.07607 0.02194 -0.36064 -0.48930 -0.06102 20 1PZ -0.02200 0.00298 0.16707 0.20636 0.15759 21 6 C 1S -0.07267 0.00867 -0.00305 0.00913 0.00097 22 1PX -0.04528 0.02066 -0.00409 0.00460 -0.00222 23 1PY 0.13071 -0.02863 0.00349 0.02354 -0.05254 24 1PZ 0.01139 0.00187 -0.00781 -0.01523 0.02090 25 7 H 1S -0.02658 -0.00252 -0.01443 -0.00679 0.04856 26 8 H 1S 0.02179 -0.00754 0.03956 -0.04719 0.00224 27 9 H 1S 0.00336 0.00027 0.00171 -0.00136 -0.00261 28 10 H 1S -0.00882 0.02154 0.00140 -0.01640 0.04808 29 11 H 1S 0.01764 -0.02063 0.57484 0.00100 -0.09568 30 12 H 1S 0.00224 0.01956 -0.00653 -0.01511 0.02179 31 13 H 1S 0.04857 -0.02001 0.00543 0.00053 -0.02658 32 14 H 1S -0.00261 0.00072 0.00088 -0.00224 0.00336 33 15 H 1S 0.04808 -0.00707 0.03769 0.04475 -0.00882 34 16 H 1S -0.09567 -0.79193 -0.00908 0.01384 0.01764 16 17 18 19 20 16 1PZ 1.06713 17 5 C 1S -0.17998 1.09056 18 1PX 0.18943 0.05318 1.04572 19 1PY 0.26732 0.00516 0.00391 0.96816 20 1PZ -0.02815 -0.02291 0.03872 0.00908 1.12829 21 6 C 1S -0.00778 0.18637 -0.22126 0.36053 0.07485 22 1PX 0.00025 0.18216 -0.10279 0.30815 0.06936 23 1PY -0.01774 -0.37482 0.35247 -0.53194 -0.12570 24 1PZ 0.00647 -0.08868 0.08244 -0.15548 0.03219 25 7 H 1S 0.02001 0.00342 -0.00543 -0.00960 0.00141 26 8 H 1S -0.01956 -0.00101 0.00289 0.01124 0.00001 27 9 H 1S -0.00072 0.00358 -0.00576 0.00572 0.00297 28 10 H 1S 0.00707 0.03652 -0.03507 0.04066 0.00875 29 11 H 1S 0.79192 -0.01448 0.01590 0.02425 -0.01879 30 12 H 1S 0.00754 0.52143 0.72856 0.01128 0.41200 31 13 H 1S 0.00252 0.51402 0.11039 -0.07362 -0.82866 32 14 H 1S -0.00027 -0.00160 0.00225 -0.01001 -0.00692 33 15 H 1S -0.02154 -0.00863 0.00869 0.00503 -0.00090 34 16 H 1S 0.02063 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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 0.86092 32 14 H 1S 0.00000 0.87138 33 15 H 1S 0.00000 0.00000 0.87256 34 16 H 1S 0.00000 0.00000 0.00000 0.86234 Gross orbital populations: 1 1 1 C 1S 1.10086 2 1PX 0.98688 3 1PY 1.03009 4 1PZ 1.13379 5 2 C 1S 1.09056 6 1PX 1.04572 7 1PY 0.96816 8 1PZ 1.12829 9 3 C 1S 1.11842 10 1PX 1.01770 11 1PY 0.97539 12 1PZ 1.06713 13 4 C 1S 1.11842 14 1PX 1.01770 15 1PY 0.97539 16 1PZ 1.06713 17 5 C 1S 1.09056 18 1PX 1.04572 19 1PY 0.96816 20 1PZ 1.12829 21 6 C 1S 1.10086 22 1PX 0.98688 23 1PY 1.03009 24 1PZ 1.13379 25 7 H 1S 0.86092 26 8 H 1S 0.86981 27 9 H 1S 0.87138 28 10 H 1S 0.87256 29 11 H 1S 0.86234 30 12 H 1S 0.86981 31 13 H 1S 0.86092 32 14 H 1S 0.87138 33 15 H 1S 0.87256 34 16 H 1S 0.86234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251608 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.232738 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.178639 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.178642 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.232737 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.251609 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 0.860916 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869808 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871383 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872564 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862341 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869808 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 0.860916 0.000000 0.000000 0.000000 14 H 0.000000 0.871383 0.000000 0.000000 15 H 0.000000 0.000000 0.872564 0.000000 16 H 0.000000 0.000000 0.000000 0.862342 Mulliken charges: 1 1 C -0.251608 2 C -0.232738 3 C -0.178639 4 C -0.178642 5 C -0.232737 6 C -0.251609 7 H 0.139084 8 H 0.130192 9 H 0.128617 10 H 0.127436 11 H 0.137659 12 H 0.130192 13 H 0.139084 14 H 0.128617 15 H 0.127436 16 H 0.137658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004444 2 C 0.036537 3 C -0.040981 4 C -0.040983 5 C 0.036538 6 C 0.004444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.5382 Z= 0.0000 Tot= 1.5382 N-N= 1.475451415067D+02 E-N=-2.531135299724D+02 KE=-2.110405027351D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.090967 -1.114130 2 O -0.952498 -0.975141 3 O -0.923837 -0.946864 4 O -0.774602 -0.789963 5 O -0.736247 -0.758185 6 O -0.704604 -0.728984 7 O -0.567134 -0.571510 8 O -0.556488 -0.548211 9 O -0.555998 -0.570265 10 O -0.530366 -0.525091 11 O -0.479946 -0.448681 12 O -0.453774 -0.473597 13 O -0.451025 -0.460458 14 O -0.437840 -0.440756 15 O -0.429090 -0.432915 16 O -0.413245 -0.440237 17 O -0.301764 -0.327036 18 V 0.022531 -0.280806 19 V 0.136213 -0.194398 20 V 0.144748 -0.188127 21 V 0.152348 -0.183962 22 V 0.180948 -0.174075 23 V 0.187089 -0.172360 24 V 0.198566 -0.236229 25 V 0.209025 -0.233614 26 V 0.210508 -0.218279 27 V 0.222345 -0.217580 28 V 0.229533 -0.252344 29 V 0.232955 -0.230500 30 V 0.234422 -0.222273 31 V 0.235125 -0.202521 32 V 0.236096 -0.241491 33 V 0.239465 -0.212967 34 V 0.254243 -0.208423 Total kinetic energy from orbitals=-2.110405027351D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C6H10|PS4615|07-Feb-2018| 0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultr afine pop=full||Title Card Required||0,1|C,-2.4505099907,-1.672717826, 0.1284550599|C,-0.8757784167,-1.6011895289,-0.0207034711|C,-0.71354168 44,-0.1192877268,0.0148111565|C,-1.046266637,0.367359186,1.2438517905| C,-2.485276015,0.756813489,1.2784289279|C,-3.1261514338,-0.6832510555, 1.1279849691|H,-0.3800811398,-2.1348088735,0.8064398107|H,-0.552441611 2,-2.0772100503,-0.9576490556|H,-2.8857897101,-1.5055723131,-0.8734567 798|H,-2.7158498593,-2.7018508191,0.4240447763|H,-0.6015256963,0.01466 76728,2.1662186496|H,-2.8113073554,1.2310021814,2.2153691437|H,-2.8006 6125,1.4134452956,0.45138623|H,-3.1300845061,-1.1500503217,2.129642265 6|H,-4.1809308406,-0.5547678319,0.8316314938|H,-0.8789890537,0.4239594 419,-0.9073925671||Version=EM64W-G09RevD.01|State=1-A|HF=0.0769256|RMS D=8.486e-009|RMSF=4.343e-005|Dipole=-0.4998967,-0.3410542,-0.0002935|P G=C01 [X(C6H10)]||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 09:15:40 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4505099907,-1.672717826,0.1284550599 C,0,-0.8757784167,-1.6011895289,-0.0207034711 C,0,-0.7135416844,-0.1192877268,0.0148111565 C,0,-1.046266637,0.367359186,1.2438517905 C,0,-2.485276015,0.756813489,1.2784289279 C,0,-3.1261514338,-0.6832510555,1.1279849691 H,0,-0.3800811398,-2.1348088735,0.8064398107 H,0,-0.5524416112,-2.0772100503,-0.9576490556 H,0,-2.8857897101,-1.5055723131,-0.8734567798 H,0,-2.7158498593,-2.7018508191,0.4240447763 H,0,-0.6015256963,0.0146676728,2.1662186496 H,0,-2.8113073554,1.2310021814,2.2153691437 H,0,-2.80066125,1.4134452956,0.45138623 H,0,-3.1300845061,-1.1500503217,2.1296422656 H,0,-4.1809308406,-0.5547678319,0.8316314938 H,0,-0.8789890537,0.4239594419,-0.9073925671 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5834 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5603 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1051 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.1031 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4912 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1021 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3631 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.083 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4912 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.083 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5834 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1021 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1051 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.1031 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.5384 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 107.427 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 107.8546 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 108.3191 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 108.4092 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 106.816 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 98.6763 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 110.7775 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 110.6812 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 114.4791 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 114.7419 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 107.3165 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.4695 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 117.4891 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 123.4623 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.469 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 123.4626 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 117.4893 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 98.6764 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 114.7419 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 114.479 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 110.6812 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.7776 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 107.3165 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 117.5384 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 108.319 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 108.4092 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 107.427 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 107.8547 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 106.8159 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -40.3435 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 80.0684 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -161.0168 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 82.0138 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,7) -157.5744 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,8) -38.6595 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -163.1724 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,7) -42.7605 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) 76.1543 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 34.4396 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -87.4594 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) 156.9857 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,5) -87.4595 calculate D2E/DX2 analytically ! ! D14 D(9,1,6,14) 150.6414 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,15) 35.0866 calculate D2E/DX2 analytically ! ! D16 D(10,1,6,5) 156.9855 calculate D2E/DX2 analytically ! ! D17 D(10,1,6,14) 35.0865 calculate D2E/DX2 analytically ! ! D18 D(10,1,6,15) -80.4684 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 66.8353 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -82.2218 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,4) -50.7949 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,16) 160.1479 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,4) -175.5393 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,16) 35.4036 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -92.1426 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,11) 54.7128 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,5) 54.7126 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,11) -158.432 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 66.8353 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,12) -175.5392 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -50.795 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) -82.2221 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,12) 35.4034 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,13) 160.1475 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -40.3438 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,14) 82.0133 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,15) -163.1729 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -161.0172 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,14) -38.66 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,15) 76.1538 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) 80.068 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,14) -157.5748 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,15) -42.761 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450510 -1.672718 0.128455 2 6 0 -0.875778 -1.601190 -0.020703 3 6 0 -0.713542 -0.119288 0.014811 4 6 0 -1.046267 0.367359 1.243852 5 6 0 -2.485276 0.756813 1.278429 6 6 0 -3.126151 -0.683251 1.127985 7 1 0 -0.380081 -2.134809 0.806440 8 1 0 -0.552442 -2.077210 -0.957649 9 1 0 -2.885790 -1.505572 -0.873457 10 1 0 -2.715850 -2.701851 0.424045 11 1 0 -0.601526 0.014668 2.166219 12 1 0 -2.811307 1.231002 2.215369 13 1 0 -2.800661 1.413445 0.451386 14 1 0 -3.130085 -1.150050 2.129642 15 1 0 -4.180931 -0.554768 0.831631 16 1 0 -0.878989 0.423959 -0.907393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583396 0.000000 3 C 2.333049 1.491179 0.000000 4 C 2.716233 2.345922 1.363111 0.000000 5 C 2.688172 3.136623 2.345917 1.491180 0.000000 6 C 1.560319 2.688173 2.716228 2.333051 1.583395 7 H 2.227076 1.102103 2.190935 2.626019 3.607783 8 H 2.223938 1.099550 2.192052 3.326618 4.094824 9 H 1.105094 2.185515 2.725705 3.372642 3.147922 10 H 1.103129 2.189776 3.293379 3.588822 3.570083 11 H 3.227769 2.732917 2.158482 1.083027 2.210761 12 H 3.594019 4.094826 3.326614 2.192052 1.099549 13 H 3.122706 3.607779 2.626011 2.190935 1.102104 14 H 2.177097 3.147921 3.372634 2.725702 2.185514 15 H 2.176838 3.570085 3.588820 3.293382 2.189776 16 H 2.817572 2.210759 1.083028 2.158480 2.732904 6 7 8 9 10 6 C 0.000000 7 H 3.122709 0.000000 8 H 3.594019 1.773425 0.000000 9 H 2.177098 3.081650 2.403824 0.000000 10 H 2.176838 2.433840 2.641891 1.772984 0.000000 11 H 2.817580 2.553093 3.759908 4.094950 3.858110 12 H 2.223937 4.384590 5.110263 4.127376 4.322648 13 H 2.227076 4.309916 4.384581 3.206730 4.116261 14 H 1.105095 3.206732 4.127376 3.033922 2.342806 15 H 1.103129 4.116263 4.322648 2.342807 2.631075 16 H 3.227757 3.119844 2.522897 2.784150 3.862314 11 12 13 14 15 11 H 0.000000 12 H 2.522899 0.000000 13 H 3.119844 1.773425 0.000000 14 H 2.784154 2.403826 3.081651 0.000000 15 H 3.862321 2.641888 2.433843 1.772984 0.000000 16 H 3.113132 3.759895 2.553074 4.094938 3.858099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771627 1.135307 -0.115093 2 6 0 -1.557004 -0.205762 0.187994 3 6 0 -0.571450 -1.174962 -0.371426 4 6 0 0.571459 -1.174962 0.371427 5 6 0 1.557003 -0.205753 -0.187997 6 6 0 0.771620 1.135310 0.115095 7 1 0 -1.741677 -0.314901 1.269020 8 1 0 -2.535920 -0.204136 -0.312734 9 1 0 -0.965452 1.401156 -1.170076 10 1 0 -1.215923 1.934348 0.502181 11 1 0 0.588475 -1.344020 1.441042 12 1 0 2.535922 -0.204121 0.312725 13 1 0 1.741671 -0.314890 -1.269024 14 1 0 0.965442 1.401156 1.170080 15 1 0 1.215913 1.934357 -0.502174 16 1 0 -0.588459 -1.344011 -1.441044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2766229 4.2004025 2.7266755 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.458163243461 2.145418440658 -0.217494186963 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.942310358637 -0.388834273752 0.355257669605 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 -1.079884270878 -2.220356790846 -0.701893081410 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 1.079901513412 -2.220356871623 0.701894993216 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 2.942309104682 -0.388816235352 -0.355262399530 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 1.458149753254 2.145424873357 0.217498141791 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 -3.291292455477 -0.595076691255 2.398099582752 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 -4.792195000572 -0.385760791246 -0.590981109432 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 -1.824438941611 2.647801902068 -2.211123193533 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 -2.297762351973 3.655387306980 0.948984298977 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 1.112056410218 -2.539830079791 2.723174466481 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 4.792198668862 -0.385732544285 0.590964957562 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 3.291281547596 -0.595056095604 -2.398107440298 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 1.824420866025 2.647800663422 2.211130794973 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 2.297741816121 3.655404803005 -0.948970595342 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 -1.112025549423 -2.539813327941 -2.723178582398 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 147.5451415067 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\ps4615\Desktop\TS comp lab\Excercise 1\product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.769256041525E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0036 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=2.66D-01 Max=2.97D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.23D-02 Max=2.45D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.08D-02 Max=1.06D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.32D-03 Max=5.98D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=6.92D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.66D-05 Max=1.32D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.29D-06 Max=1.57D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 23 RMS=3.52D-07 Max=1.54D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=5.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.92D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.87 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 -- -1.09097 -0.95250 -0.92384 -0.77460 -0.73625 Alpha occ. eigenvalues -- -0.70460 -0.56713 -0.55649 -0.55600 -0.53037 Alpha occ. eigenvalues -- -0.47995 -0.45377 -0.45103 -0.43784 -0.42909 Alpha occ. eigenvalues -- -0.41324 -0.30176 Alpha virt. eigenvalues -- 0.02253 0.13621 0.14475 0.15235 0.18095 Alpha virt. eigenvalues -- 0.18709 0.19857 0.20902 0.21051 0.22235 Alpha virt. eigenvalues -- 0.22953 0.23296 0.23442 0.23513 0.23610 Alpha virt. eigenvalues -- 0.23947 0.25424 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09097 -0.95250 -0.92384 -0.77460 -0.73625 1 1 C 1S 0.33819 0.24892 0.42344 -0.14145 0.36289 2 1PX 0.04323 -0.15117 0.08169 -0.17074 -0.18385 3 1PY -0.08331 -0.07922 0.10699 -0.13418 0.10504 4 1PZ 0.01374 0.00539 0.00849 0.01973 -0.03061 5 2 C 1S 0.34135 0.47025 -0.04247 0.38619 -0.11913 6 1PX 0.11375 0.00598 -0.03904 -0.18962 0.00853 7 1PY 0.00506 0.01955 0.17214 0.02507 0.24949 8 1PZ -0.03050 -0.03080 0.00709 0.03828 0.03546 9 3 C 1S 0.37499 0.18199 -0.38077 -0.23128 -0.26194 10 1PX 0.06004 -0.16933 -0.10501 -0.21667 0.16877 11 1PY 0.10590 0.07832 0.02231 0.08882 -0.01260 12 1PZ 0.07402 0.02305 -0.06550 -0.02145 0.07406 13 4 C 1S 0.37499 -0.18199 -0.38077 -0.23128 0.26194 14 1PX -0.06004 -0.16933 0.10502 0.21666 0.16877 15 1PY 0.10590 -0.07833 0.02231 0.08882 0.01260 16 1PZ -0.07402 0.02305 0.06550 0.02145 0.07406 17 5 C 1S 0.34135 -0.47025 -0.04247 0.38619 0.11913 18 1PX -0.11375 0.00598 0.03904 0.18962 0.00854 19 1PY 0.00506 -0.01955 0.17214 0.02507 -0.24949 20 1PZ 0.03050 -0.03080 -0.00709 -0.03828 0.03546 21 6 C 1S 0.33819 -0.24892 0.42345 -0.14145 -0.36289 22 1PX -0.04323 -0.15117 -0.08169 0.17075 -0.18384 23 1PY -0.08331 0.07922 0.10699 -0.13418 -0.10504 24 1PZ -0.01375 0.00539 -0.00849 -0.01973 -0.03061 25 7 H 1S 0.13564 0.19570 -0.02142 0.21279 -0.04752 26 8 H 1S 0.11738 0.21933 -0.00238 0.26417 -0.06808 27 9 H 1S 0.13850 0.11457 0.19538 -0.07526 0.21550 28 10 H 1S 0.12493 0.11742 0.22145 -0.07452 0.24661 29 11 H 1S 0.13538 -0.06788 -0.14496 -0.10096 0.16700 30 12 H 1S 0.11738 -0.21933 -0.00238 0.26417 0.06809 31 13 H 1S 0.13564 -0.19570 -0.02142 0.21279 0.04752 32 14 H 1S 0.13850 -0.11457 0.19538 -0.07526 -0.21550 33 15 H 1S 0.12493 -0.11742 0.22145 -0.07452 -0.24661 34 16 H 1S 0.13538 0.06788 -0.14496 -0.10095 -0.16700 6 7 8 9 10 O O O O O Eigenvalues -- -0.70460 -0.56713 -0.55649 -0.55600 -0.53037 1 1 C 1S -0.14218 -0.02789 -0.02337 0.03521 0.08443 2 1PX 0.03840 -0.16707 -0.02193 -0.08086 -0.00298 3 1PY -0.03918 0.30659 0.23073 0.06068 -0.02516 4 1PZ 0.17968 -0.08426 0.17297 0.46197 0.00302 5 2 C 1S 0.15956 -0.03199 0.01203 -0.03736 -0.03793 6 1PX -0.07970 -0.29775 -0.11545 0.08083 0.45735 7 1PY -0.01434 -0.08901 -0.03476 0.09133 -0.15825 8 1PZ 0.23945 -0.14665 0.39359 0.13873 0.03138 9 3 C 1S -0.25709 0.11953 0.02010 0.10451 0.13086 10 1PX 0.01065 -0.08163 0.21360 0.04353 -0.22132 11 1PY 0.01442 -0.23125 -0.18017 -0.05468 0.09433 12 1PZ 0.31622 -0.19241 0.18612 -0.18611 0.24505 13 4 C 1S 0.25709 0.11953 0.02006 -0.10451 -0.13086 14 1PX 0.01065 0.08163 -0.21359 0.04360 -0.22132 15 1PY -0.01442 -0.23125 -0.18015 0.05473 -0.09433 16 1PZ 0.31622 0.19242 -0.18618 -0.18604 0.24505 17 5 C 1S -0.15956 -0.03199 0.01204 0.03735 0.03793 18 1PX -0.07970 0.29775 0.11548 0.08081 0.45735 19 1PY 0.01434 -0.08900 -0.03479 -0.09132 0.15825 20 1PZ 0.23945 0.14664 -0.39354 0.13887 0.03137 21 6 C 1S 0.14218 -0.02789 -0.02339 -0.03520 -0.08443 22 1PX 0.03840 0.16707 0.02190 -0.08086 -0.00298 23 1PY 0.03918 0.30659 0.23071 -0.06074 0.02516 24 1PZ 0.17968 0.08423 -0.17282 0.46203 0.00302 25 7 H 1S 0.23033 -0.06439 0.28622 0.05910 -0.03809 26 8 H 1S 0.05129 0.21686 -0.04673 -0.11475 -0.32561 27 9 H 1S -0.18464 0.11834 -0.08545 -0.27121 0.03275 28 10 H 1S -0.03000 0.15655 0.18248 0.25847 0.03074 29 11 H 1S 0.31313 0.22356 -0.09200 -0.17906 0.10508 30 12 H 1S -0.05129 0.21685 -0.04670 0.11478 0.32561 31 13 H 1S -0.23033 -0.06439 0.28620 -0.05920 0.03809 32 14 H 1S 0.18464 0.11832 -0.08536 0.27124 -0.03275 33 15 H 1S 0.03000 0.15657 0.18239 -0.25852 -0.03074 34 16 H 1S -0.31313 0.22355 -0.09194 0.17910 -0.10508 11 12 13 14 15 O O O O O Eigenvalues -- -0.47995 -0.45377 -0.45103 -0.43784 -0.42909 1 1 C 1S -0.01960 0.00761 -0.03138 0.00848 -0.06270 2 1PX -0.48374 0.05297 0.13229 -0.01443 -0.25863 3 1PY -0.08709 0.17766 0.16732 -0.41409 0.21367 4 1PZ -0.09638 -0.20747 -0.24045 -0.06545 0.21678 5 2 C 1S -0.01958 -0.03880 0.01763 0.08089 0.02921 6 1PX 0.01273 -0.04481 -0.09681 0.19174 0.22918 7 1PY 0.29662 -0.13650 -0.27889 0.34533 -0.17913 8 1PZ -0.09234 0.43435 -0.12665 0.11817 -0.10355 9 3 C 1S 0.00733 0.05826 0.01105 -0.05119 0.02576 10 1PX 0.29522 0.03940 0.03949 0.15395 -0.22995 11 1PY -0.01259 -0.10307 0.10053 0.03312 0.25009 12 1PZ 0.15606 -0.11472 0.36688 -0.13493 0.05912 13 4 C 1S 0.00733 -0.05825 0.01106 0.05119 0.02576 14 1PX -0.29522 0.03940 -0.03950 0.15395 0.22994 15 1PY -0.01259 0.10309 0.10051 -0.03312 0.25009 16 1PZ -0.15606 -0.11478 -0.36686 -0.13493 -0.05911 17 5 C 1S -0.01958 0.03880 0.01763 -0.08089 0.02921 18 1PX -0.01274 -0.04479 0.09682 0.19174 -0.22918 19 1PY 0.29663 0.13645 -0.27891 -0.34533 -0.17912 20 1PZ 0.09235 0.43437 0.12658 0.11817 0.10354 21 6 C 1S -0.01960 -0.00762 -0.03138 -0.00848 -0.06270 22 1PX 0.48374 0.05294 -0.13230 -0.01443 0.25863 23 1PY -0.08709 -0.17763 0.16734 0.41409 0.21366 24 1PZ 0.09638 -0.20743 0.24048 -0.06545 -0.21677 25 7 H 1S -0.10755 0.32963 -0.06543 0.08365 -0.08590 26 8 H 1S 0.01366 -0.14659 0.12637 -0.13787 -0.11567 27 9 H 1S 0.10683 0.18784 0.17371 -0.02026 -0.13031 28 10 H 1S 0.04978 -0.00193 -0.07198 -0.26689 0.27958 29 11 H 1S -0.11963 -0.13258 -0.30034 -0.06460 -0.06978 30 12 H 1S 0.01366 0.14661 0.12634 0.13787 -0.11567 31 13 H 1S -0.10755 -0.32964 -0.06537 -0.08365 -0.08590 32 14 H 1S 0.10683 -0.18781 0.17374 0.02026 -0.13031 33 15 H 1S 0.04978 0.00192 -0.07198 0.26690 0.27958 34 16 H 1S -0.11963 0.13254 -0.30036 0.06460 -0.06979 16 17 18 19 20 O O V V V Eigenvalues -- -0.41324 -0.30176 0.02253 0.13621 0.14475 1 1 C 1S -0.04096 -0.07798 -0.03895 -0.14388 0.21519 2 1PX -0.19446 0.05877 0.08908 0.15715 -0.03078 3 1PY 0.05154 0.14609 0.10895 0.39502 -0.34758 4 1PZ -0.34645 -0.03318 -0.01237 -0.08360 0.12523 5 2 C 1S -0.00422 -0.05844 0.08463 0.15386 -0.04080 6 1PX 0.16912 -0.13735 0.09725 0.15691 -0.01594 7 1PY -0.10996 0.02495 -0.14255 0.44571 -0.47636 8 1PZ 0.25356 0.05748 -0.04474 -0.05510 -0.00770 9 3 C 1S -0.01898 -0.04833 -0.11446 0.07343 -0.09298 10 1PX -0.15570 0.30945 0.24271 -0.11367 0.21652 11 1PY 0.03918 0.52698 0.56986 -0.00792 -0.15163 12 1PZ -0.10396 -0.21529 -0.18633 0.05712 -0.06471 13 4 C 1S -0.01898 -0.04833 0.11446 0.07343 0.09298 14 1PX 0.15570 -0.30945 0.24271 0.11367 0.21653 15 1PY 0.03918 0.52698 -0.56985 -0.00792 0.15164 16 1PZ 0.10396 0.21529 -0.18634 -0.05712 -0.06471 17 5 C 1S -0.00422 -0.05844 -0.08463 0.15386 0.04080 18 1PX -0.16912 0.13735 0.09725 -0.15691 -0.01594 19 1PY -0.10996 0.02495 0.14255 0.44569 0.47637 20 1PZ -0.25356 -0.05748 -0.04474 0.05510 -0.00770 21 6 C 1S -0.04096 -0.07798 0.03895 -0.14387 -0.21519 22 1PX 0.19446 -0.05877 0.08908 -0.15715 -0.03079 23 1PY 0.05154 0.14609 -0.10895 0.39500 0.34759 24 1PZ 0.34645 0.03318 -0.01237 0.08360 0.12524 25 7 H 1S 0.19988 0.05361 0.05792 0.02094 -0.01778 26 8 H 1S -0.22919 0.07073 -0.00889 -0.00819 0.03267 27 9 H 1S 0.29789 0.00877 -0.00965 -0.04787 0.05484 28 10 H 1S -0.08767 0.01654 0.06461 -0.13062 -0.00027 29 11 H 1S 0.08349 0.10693 0.02048 -0.01045 0.01560 30 12 H 1S -0.22919 0.07073 0.00889 -0.00819 -0.03267 31 13 H 1S 0.19988 0.05361 -0.05792 0.02094 0.01779 32 14 H 1S 0.29789 0.00877 0.00965 -0.04787 -0.05484 33 15 H 1S -0.08767 0.01654 -0.06461 -0.13062 0.00026 34 16 H 1S 0.08349 0.10693 -0.02049 -0.01045 -0.01560 21 22 23 24 25 V V V V V Eigenvalues -- 0.15235 0.18095 0.18709 0.19857 0.20902 1 1 C 1S 0.19455 -0.15258 -0.05344 -0.07492 0.02358 2 1PX 0.62784 -0.05742 0.03663 -0.12665 0.03543 3 1PY 0.02309 0.18636 0.08399 0.15283 -0.06679 4 1PZ 0.09851 -0.15880 -0.06413 0.26282 -0.21678 5 2 C 1S 0.02624 0.20441 0.18410 0.03184 -0.02859 6 1PX 0.10875 0.34144 0.34732 0.14218 -0.20915 7 1PY 0.10155 -0.03060 -0.18465 -0.00537 0.04932 8 1PZ 0.00574 -0.16966 -0.21197 0.21377 -0.31981 9 3 C 1S 0.00554 -0.03268 -0.24593 0.02645 0.06949 10 1PX 0.02608 0.31669 0.31412 0.13564 -0.01582 11 1PY -0.08405 -0.30803 -0.19737 0.04223 0.01049 12 1PZ 0.02972 0.00201 -0.17438 0.15060 -0.02520 13 4 C 1S -0.00554 0.03269 -0.24592 -0.02646 0.06949 14 1PX 0.02608 0.31670 -0.31411 0.13564 0.01581 15 1PY 0.08405 0.30804 -0.19736 -0.04223 0.01049 16 1PZ 0.02972 0.00200 0.17438 0.15059 0.02519 17 5 C 1S -0.02624 -0.20442 0.18409 -0.03184 -0.02859 18 1PX 0.10875 0.34145 -0.34730 0.14217 0.20915 19 1PY -0.10155 0.03061 -0.18464 0.00537 0.04933 20 1PZ 0.00574 -0.16967 0.21197 0.21376 0.31981 21 6 C 1S -0.19455 0.15258 -0.05343 0.07492 0.02358 22 1PX 0.62784 -0.05742 -0.03663 -0.12665 -0.03544 23 1PY -0.02308 -0.18637 0.08398 -0.15283 -0.06680 24 1PZ 0.09851 -0.15880 0.06413 0.26282 0.21679 25 7 H 1S -0.01159 0.06990 0.11282 -0.23682 0.32960 26 8 H 1S 0.13523 0.07652 0.07499 0.21698 -0.31876 27 9 H 1S 0.07396 -0.11032 -0.04635 0.27963 -0.21033 28 10 H 1S 0.04554 0.07712 0.04570 -0.26591 0.17001 29 11 H 1S -0.01585 0.01622 0.00195 -0.15278 -0.09083 30 12 H 1S -0.13523 -0.07652 0.07499 -0.21698 -0.31875 31 13 H 1S 0.01159 -0.06990 0.11282 0.23681 0.32960 32 14 H 1S -0.07396 0.11032 -0.04634 -0.27963 -0.21034 33 15 H 1S -0.04554 -0.07713 0.04569 0.26590 0.17002 34 16 H 1S 0.01585 -0.01622 0.00195 0.15278 -0.09083 26 27 28 29 30 V V V V V Eigenvalues -- 0.21051 0.22235 0.22953 0.23296 0.23442 1 1 C 1S -0.01063 -0.15373 -0.05179 -0.27648 -0.29552 2 1PX -0.00467 0.12745 0.06748 0.10978 0.03709 3 1PY 0.15434 -0.16036 0.01813 -0.11630 -0.14793 4 1PZ 0.27425 -0.32656 0.02215 0.24520 -0.00178 5 2 C 1S 0.05574 -0.08004 0.27450 -0.17791 0.14671 6 1PX -0.00555 0.13051 -0.11711 0.07580 0.06084 7 1PY 0.00164 0.08166 -0.04031 0.08939 0.00300 8 1PZ -0.25846 0.17649 -0.08755 -0.14658 0.17638 9 3 C 1S -0.06212 0.01162 -0.34091 0.07120 -0.05825 10 1PX -0.09924 -0.06528 -0.05899 -0.04881 -0.13602 11 1PY -0.09999 0.00674 -0.04050 -0.00287 -0.06533 12 1PZ -0.24337 0.04152 0.12601 -0.04269 -0.25954 13 4 C 1S 0.06212 0.01161 0.34091 0.07121 0.05825 14 1PX -0.09924 0.06528 -0.05899 0.04881 -0.13603 15 1PY 0.09999 0.00674 0.04050 -0.00286 0.06533 16 1PZ -0.24337 -0.04152 0.12600 0.04268 -0.25954 17 5 C 1S -0.05574 -0.08003 -0.27449 -0.17792 -0.14670 18 1PX -0.00555 -0.13051 -0.11711 -0.07580 0.06084 19 1PY -0.00164 0.08166 0.04030 0.08939 -0.00300 20 1PZ -0.25847 -0.17650 -0.08756 0.14659 0.17637 21 6 C 1S 0.01063 -0.15373 0.05179 -0.27646 0.29553 22 1PX -0.00467 -0.12745 0.06748 -0.10978 0.03709 23 1PY -0.15434 -0.16037 -0.01813 -0.11629 0.14794 24 1PZ 0.27424 0.32656 0.02216 -0.24520 -0.00176 25 7 H 1S 0.21416 -0.09037 -0.11520 0.25009 -0.24470 26 8 H 1S -0.17589 0.23672 -0.31176 0.09998 0.01961 27 9 H 1S 0.24264 -0.14702 0.06001 0.39688 0.22653 28 10 H 1S -0.25418 0.41692 0.04302 0.13770 0.28972 29 11 H 1S 0.21834 0.02644 -0.37477 -0.11268 0.20979 30 12 H 1S 0.17590 0.23672 0.31176 0.09999 -0.01961 31 13 H 1S -0.21417 -0.09037 0.11519 0.25010 0.24468 32 14 H 1S -0.24263 -0.14702 -0.06001 0.39686 -0.22656 33 15 H 1S 0.25417 0.41692 -0.04301 0.13769 -0.28973 34 16 H 1S -0.21834 0.02644 0.37478 -0.11268 -0.20979 31 32 33 34 V V V V Eigenvalues -- 0.23513 0.23610 0.23947 0.25424 1 1 C 1S -0.25142 -0.21814 0.09865 -0.01256 2 1PX 0.03386 0.13659 0.05310 -0.00084 3 1PY -0.17300 -0.06535 0.08084 -0.00920 4 1PZ 0.10152 0.04044 -0.01157 0.02519 5 2 C 1S -0.10570 0.34906 0.25469 -0.09001 6 1PX -0.09875 -0.16171 -0.23137 0.01254 7 1PY 0.07547 0.00252 0.00745 0.01324 8 1PZ -0.17139 0.02839 0.07780 -0.12078 9 3 C 1S 0.22593 -0.07898 0.31631 -0.24604 10 1PX 0.21754 0.07512 0.24957 -0.02050 11 1PY 0.04575 -0.03133 -0.02063 0.04752 12 1PZ 0.24953 0.02297 0.02711 0.40014 13 4 C 1S -0.22593 -0.07898 -0.31631 -0.24604 14 1PX 0.21754 -0.07512 0.24956 0.02049 15 1PY -0.04575 -0.03133 0.02063 0.04753 16 1PZ 0.24953 -0.02298 0.02711 -0.40015 17 5 C 1S 0.10570 0.34907 -0.25469 -0.09001 18 1PX -0.09874 0.16171 -0.23137 -0.01254 19 1PY -0.07547 0.00252 -0.00745 0.01324 20 1PZ -0.17138 -0.02839 0.07780 0.12078 21 6 C 1S 0.25142 -0.21815 -0.09865 -0.01256 22 1PX 0.03386 -0.13659 0.05310 0.00084 23 1PY 0.17300 -0.06535 -0.08084 -0.00920 24 1PZ 0.10152 -0.04044 -0.01157 -0.02519 25 7 H 1S 0.20409 -0.27137 -0.24567 0.13264 26 8 H 1S -0.08221 -0.32666 -0.27801 0.01112 27 9 H 1S 0.28024 0.20033 -0.06892 0.01887 28 10 H 1S 0.21429 0.19334 -0.07923 0.00054 29 11 H 1S -0.06184 0.08824 0.21001 0.48446 30 12 H 1S 0.08220 -0.32667 0.27801 0.01112 31 13 H 1S -0.20409 -0.27137 0.24567 0.13264 32 14 H 1S -0.28024 0.20033 0.06892 0.01887 33 15 H 1S -0.21429 0.19334 0.07923 0.00054 34 16 H 1S 0.06185 0.08823 -0.21001 0.48444 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10086 2 1PX -0.01831 0.98688 3 1PY 0.02709 -0.03791 1.03009 4 1PZ -0.00910 -0.00665 0.02098 1.13379 5 2 C 1S 0.18637 -0.18216 -0.37482 0.08868 1.09056 6 1PX 0.22126 -0.10278 -0.35247 0.08244 -0.05319 7 1PY 0.36053 -0.30815 -0.53194 0.15548 0.00516 8 1PZ -0.07485 0.06936 0.12570 0.03219 0.02291 9 3 C 1S -0.00305 0.00409 0.00349 0.00781 0.23095 10 1PX -0.00913 0.00460 -0.02354 -0.01523 -0.32621 11 1PY 0.00097 0.00223 -0.05254 -0.02090 0.19774 12 1PZ 0.00778 0.00025 0.01774 0.00647 0.17997 13 4 C 1S -0.00920 -0.01893 -0.00746 -0.00318 -0.01102 14 1PX 0.01726 -0.03668 -0.04770 0.00341 0.00486 15 1PY -0.07267 0.04528 0.13071 -0.01139 0.01463 16 1PZ -0.00867 0.02066 0.02863 0.00187 -0.00530 17 5 C 1S -0.00167 -0.00958 0.01607 0.00775 0.00389 18 1PX 0.01339 0.02850 -0.00916 0.00121 -0.00297 19 1PY 0.00379 -0.03417 -0.00197 0.00622 -0.04685 20 1PZ 0.00686 -0.00013 0.00489 0.00042 0.00042 21 6 C 1S 0.21143 0.43216 -0.06021 0.07463 -0.00167 22 1PX -0.43216 -0.71614 0.04473 -0.13613 0.00958 23 1PY -0.06021 -0.04474 0.12533 -0.00917 0.01607 24 1PZ -0.07463 -0.13613 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1PZ -0.01262 1.06713 13 4 C 1S -0.10422 0.28231 1.11842 14 1PX -0.20469 -0.28728 0.03187 1.01770 15 1PY 0.85494 -0.19697 -0.05313 -0.05486 0.97539 16 1PZ 0.19697 -0.13889 0.05232 -0.01540 0.01262 17 5 C 1S 0.01463 0.00530 0.23095 0.32620 0.19775 18 1PX -0.03352 0.01805 -0.29408 -0.28062 -0.22911 19 1PY -0.07607 0.02194 -0.36064 -0.48930 -0.06102 20 1PZ -0.02200 0.00298 0.16707 0.20636 0.15759 21 6 C 1S -0.07267 0.00867 -0.00305 0.00913 0.00097 22 1PX -0.04528 0.02066 -0.00409 0.00460 -0.00222 23 1PY 0.13071 -0.02863 0.00349 0.02354 -0.05254 24 1PZ 0.01139 0.00187 -0.00781 -0.01523 0.02090 25 7 H 1S -0.02658 -0.00252 -0.01443 -0.00679 0.04856 26 8 H 1S 0.02179 -0.00754 0.03956 -0.04719 0.00224 27 9 H 1S 0.00336 0.00027 0.00171 -0.00136 -0.00261 28 10 H 1S -0.00882 0.02154 0.00140 -0.01640 0.04808 29 11 H 1S 0.01764 -0.02063 0.57484 0.00100 -0.09568 30 12 H 1S 0.00224 0.01956 -0.00653 -0.01511 0.02179 31 13 H 1S 0.04857 -0.02001 0.00543 0.00053 -0.02658 32 14 H 1S -0.00261 0.00072 0.00088 -0.00224 0.00336 33 15 H 1S 0.04808 -0.00707 0.03769 0.04475 -0.00882 34 16 H 1S -0.09567 -0.79193 -0.00908 0.01384 0.01764 16 17 18 19 20 16 1PZ 1.06713 17 5 C 1S -0.17998 1.09056 18 1PX 0.18943 0.05318 1.04572 19 1PY 0.26732 0.00516 0.00391 0.96816 20 1PZ -0.02815 -0.02291 0.03872 0.00908 1.12829 21 6 C 1S -0.00778 0.18637 -0.22126 0.36053 0.07485 22 1PX 0.00025 0.18216 -0.10279 0.30815 0.06936 23 1PY -0.01774 -0.37482 0.35247 -0.53194 -0.12570 24 1PZ 0.00647 -0.08868 0.08244 -0.15548 0.03219 25 7 H 1S 0.02001 0.00342 -0.00543 -0.00960 0.00141 26 8 H 1S -0.01956 -0.00101 0.00289 0.01124 0.00001 27 9 H 1S -0.00072 0.00358 -0.00576 0.00572 0.00297 28 10 H 1S 0.00707 0.03652 -0.03507 0.04066 0.00875 29 11 H 1S 0.79192 -0.01448 0.01590 0.02425 -0.01879 30 12 H 1S 0.00754 0.52143 0.72856 0.01128 0.41200 31 13 H 1S 0.00252 0.51402 0.11039 -0.07362 -0.82866 32 14 H 1S -0.00027 -0.00160 0.00225 -0.01001 -0.00692 33 15 H 1S -0.02154 -0.00863 0.00869 0.00503 -0.00090 34 16 H 1S 0.02063 -0.01140 0.00309 0.01884 -0.00367 21 22 23 24 25 21 6 C 1S 1.10086 22 1PX 0.01831 0.98688 23 1PY 0.02709 0.03791 1.03009 24 1PZ 0.00910 -0.00665 -0.02098 1.13379 25 7 H 1S -0.00364 -0.00513 0.00681 0.00003 0.86092 26 8 H 1S 0.02896 -0.05502 -0.00349 -0.00566 0.01353 27 9 H 1S -0.00158 0.00710 -0.00133 0.00894 0.05492 28 10 H 1S -0.01683 0.00070 0.02351 0.00331 -0.01463 29 11 H 1S -0.00243 -0.00497 -0.00217 0.00008 0.01480 30 12 H 1S -0.01592 0.00175 0.01944 0.00269 -0.00139 31 13 H 1S -0.00041 -0.00343 0.00259 0.01102 0.00407 32 14 H 1S 0.50820 0.13491 0.17971 0.81695 0.00459 33 15 H 1S 0.51277 0.32663 0.59501 -0.49700 0.00334 34 16 H 1S -0.00164 -0.00362 -0.00082 -0.00030 0.06597 26 27 28 29 30 26 8 H 1S 0.86981 27 9 H 1S -0.01380 0.87138 28 10 H 1S 0.01044 0.01522 0.87256 29 11 H 1S 0.00747 0.00219 -0.00117 0.86234 30 12 H 1S 0.00955 -0.00064 -0.00888 -0.01044 0.86981 31 13 H 1S -0.00139 0.00459 0.00334 0.06597 0.01353 32 14 H 1S -0.00064 0.05545 -0.01709 0.00692 -0.01380 33 15 H 1S -0.00888 -0.01709 0.01455 0.00581 0.01044 34 16 H 1S -0.01044 0.00692 0.00581 0.08071 0.00747 31 32 33 34 31 13 H 1S 0.86092 32 14 H 1S 0.05492 0.87138 33 15 H 1S -0.01463 0.01522 0.87256 34 16 H 1S 0.01480 0.00219 -0.00118 0.86234 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10086 2 1PX 0.00000 0.98688 3 1PY 0.00000 0.00000 1.03009 4 1PZ 0.00000 0.00000 0.00000 1.13379 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09056 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 1.04572 7 1PY 0.00000 0.96816 8 1PZ 0.00000 0.00000 1.12829 9 3 C 1S 0.00000 0.00000 0.00000 1.11842 10 1PX 0.00000 0.00000 0.00000 0.00000 1.01770 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 0.97539 12 1PZ 0.00000 1.06713 13 4 C 1S 0.00000 0.00000 1.11842 14 1PX 0.00000 0.00000 0.00000 1.01770 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97539 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 1.06713 17 5 C 1S 0.00000 1.09056 18 1PX 0.00000 0.00000 1.04572 19 1PY 0.00000 0.00000 0.00000 0.96816 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12829 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 1.10086 22 1PX 0.00000 0.98688 23 1PY 0.00000 0.00000 1.03009 24 1PZ 0.00000 0.00000 0.00000 1.13379 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86092 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 0.86981 27 9 H 1S 0.00000 0.87138 28 10 H 1S 0.00000 0.00000 0.87256 29 11 H 1S 0.00000 0.00000 0.00000 0.86234 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86981 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 0.86092 32 14 H 1S 0.00000 0.87138 33 15 H 1S 0.00000 0.00000 0.87256 34 16 H 1S 0.00000 0.00000 0.00000 0.86234 Gross orbital populations: 1 1 1 C 1S 1.10086 2 1PX 0.98688 3 1PY 1.03009 4 1PZ 1.13379 5 2 C 1S 1.09056 6 1PX 1.04572 7 1PY 0.96816 8 1PZ 1.12829 9 3 C 1S 1.11842 10 1PX 1.01770 11 1PY 0.97539 12 1PZ 1.06713 13 4 C 1S 1.11842 14 1PX 1.01770 15 1PY 0.97539 16 1PZ 1.06713 17 5 C 1S 1.09056 18 1PX 1.04572 19 1PY 0.96816 20 1PZ 1.12829 21 6 C 1S 1.10086 22 1PX 0.98688 23 1PY 1.03009 24 1PZ 1.13379 25 7 H 1S 0.86092 26 8 H 1S 0.86981 27 9 H 1S 0.87138 28 10 H 1S 0.87256 29 11 H 1S 0.86234 30 12 H 1S 0.86981 31 13 H 1S 0.86092 32 14 H 1S 0.87138 33 15 H 1S 0.87256 34 16 H 1S 0.86234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251608 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.232738 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.178639 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.178642 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.232738 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.251609 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 0.860916 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869808 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871383 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872564 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862341 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869808 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 0.860916 0.000000 0.000000 0.000000 14 H 0.000000 0.871383 0.000000 0.000000 15 H 0.000000 0.000000 0.872564 0.000000 16 H 0.000000 0.000000 0.000000 0.862342 Mulliken charges: 1 1 C -0.251608 2 C -0.232738 3 C -0.178639 4 C -0.178642 5 C -0.232738 6 C -0.251609 7 H 0.139084 8 H 0.130192 9 H 0.128617 10 H 0.127436 11 H 0.137659 12 H 0.130192 13 H 0.139084 14 H 0.128617 15 H 0.127436 16 H 0.137658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004444 2 C 0.036537 3 C -0.040981 4 C -0.040983 5 C 0.036538 6 C 0.004444 APT charges: 1 1 C -0.256441 2 C -0.137561 3 C -0.249663 4 C -0.249668 5 C -0.137559 6 C -0.256441 7 H 0.127210 8 H 0.126016 9 H 0.116148 10 H 0.122024 11 H 0.152248 12 H 0.126016 13 H 0.127210 14 H 0.116148 15 H 0.122024 16 H 0.152247 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018269 2 C 0.115666 3 C -0.097416 4 C -0.097420 5 C 0.115667 6 C -0.018269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.5382 Z= 0.0000 Tot= 1.5382 N-N= 1.475451415067D+02 E-N=-2.531135299795D+02 KE=-2.110405027176D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.090967 -1.114130 2 O -0.952498 -0.975141 3 O -0.923837 -0.946864 4 O -0.774602 -0.789963 5 O -0.736247 -0.758185 6 O -0.704604 -0.728984 7 O -0.567134 -0.571510 8 O -0.556488 -0.548211 9 O -0.555998 -0.570265 10 O -0.530366 -0.525091 11 O -0.479946 -0.448681 12 O -0.453774 -0.473597 13 O -0.451025 -0.460458 14 O -0.437840 -0.440756 15 O -0.429090 -0.432915 16 O -0.413245 -0.440237 17 O -0.301764 -0.327036 18 V 0.022531 -0.280806 19 V 0.136213 -0.194398 20 V 0.144748 -0.188127 21 V 0.152348 -0.183962 22 V 0.180948 -0.174075 23 V 0.187089 -0.172360 24 V 0.198566 -0.236229 25 V 0.209025 -0.233614 26 V 0.210508 -0.218279 27 V 0.222345 -0.217580 28 V 0.229533 -0.252344 29 V 0.232955 -0.230500 30 V 0.234422 -0.222273 31 V 0.235125 -0.202521 32 V 0.236096 -0.241491 33 V 0.239465 -0.212967 34 V 0.254243 -0.208423 Total kinetic energy from orbitals=-2.110405027176D+01 Exact polarizability: 60.272 0.000 37.949 9.446 0.000 39.402 Approx polarizability: 39.524 0.000 25.669 7.292 0.000 29.206 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 --- -1.0366 -0.1974 -0.0121 0.1105 3.6233 5.2000 Low frequencies --- 160.0231 254.6540 353.9230 Diagonal vibrational polarizability: 7.1090724 3.2658717 3.9212215 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 -- 160.0230 254.6540 353.9230 Red. masses -- 1.6428 1.8495 2.1782 Frc consts -- 0.0248 0.0707 0.1608 IR Inten -- 0.0849 0.3862 4.0269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.14 -0.02 -0.02 -0.06 -0.06 0.05 -0.03 2 6 -0.02 -0.03 -0.06 0.03 0.00 0.14 -0.05 0.04 -0.03 3 6 0.03 0.01 -0.04 -0.02 0.07 -0.09 0.10 0.16 0.08 4 6 -0.03 0.01 0.04 -0.02 -0.07 -0.09 0.10 -0.16 0.08 5 6 0.02 -0.03 0.06 0.03 0.00 0.14 -0.05 -0.04 -0.03 6 6 0.03 0.02 -0.14 -0.02 0.02 -0.06 -0.06 -0.05 -0.03 7 1 -0.14 -0.13 -0.09 0.31 -0.01 0.19 -0.13 0.07 -0.05 8 1 0.03 0.00 -0.16 -0.09 -0.02 0.39 0.00 -0.04 -0.13 9 1 -0.22 0.28 0.25 -0.03 -0.18 -0.10 -0.09 0.10 -0.01 10 1 0.09 -0.14 0.42 -0.04 0.07 -0.19 -0.02 0.03 0.01 11 1 -0.09 0.03 0.04 -0.05 -0.27 -0.12 0.32 -0.54 -0.01 12 1 -0.03 0.00 0.16 -0.09 0.02 0.39 0.00 0.04 -0.13 13 1 0.14 -0.13 0.09 0.31 0.01 0.19 -0.13 -0.07 -0.05 14 1 0.22 0.28 -0.25 -0.03 0.18 -0.10 -0.09 -0.10 -0.01 15 1 -0.09 -0.14 -0.42 -0.04 -0.07 -0.19 -0.02 -0.03 0.01 16 1 0.09 0.03 -0.04 -0.05 0.27 -0.12 0.32 0.54 -0.01 4 5 6 A A A Frequencies -- 472.9584 529.8023 550.9110 Red. masses -- 3.6832 2.3171 2.0419 Frc consts -- 0.4854 0.3832 0.3651 IR Inten -- 0.0124 0.7418 10.0489 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.14 0.00 0.01 0.04 0.01 0.12 -0.13 0.03 2 6 0.25 0.03 -0.04 -0.04 0.07 -0.04 -0.09 -0.07 0.01 3 6 0.04 -0.17 -0.07 -0.10 -0.12 0.15 -0.04 0.02 0.01 4 6 -0.04 -0.17 0.07 0.10 -0.12 -0.15 -0.04 -0.02 0.01 5 6 -0.25 0.03 0.04 0.04 0.07 0.04 -0.09 0.07 0.01 6 6 -0.03 0.14 0.00 -0.01 0.04 -0.01 0.12 0.13 0.03 7 1 0.44 0.03 0.01 -0.31 0.19 -0.08 -0.26 -0.11 -0.04 8 1 0.15 0.03 0.14 0.07 0.10 -0.29 -0.01 0.06 -0.16 9 1 -0.04 0.24 0.04 0.00 0.11 0.02 0.26 -0.37 -0.08 10 1 -0.06 0.03 0.09 0.02 0.02 0.05 -0.01 -0.04 -0.20 11 1 -0.07 -0.25 0.05 0.28 -0.28 -0.17 0.08 -0.28 -0.05 12 1 -0.15 0.03 -0.14 -0.07 0.10 0.29 -0.01 -0.06 -0.16 13 1 -0.44 0.03 -0.01 0.31 0.19 0.08 -0.26 0.11 -0.04 14 1 0.04 0.24 -0.04 0.00 0.11 -0.02 0.26 0.37 -0.08 15 1 0.06 0.03 -0.09 -0.02 0.02 -0.05 -0.01 0.04 -0.20 16 1 0.07 -0.25 -0.05 -0.28 -0.28 0.17 0.08 0.28 -0.05 7 8 9 A A A Frequencies -- 750.8964 831.7920 839.6967 Red. masses -- 1.4780 1.4012 2.0287 Frc consts -- 0.4910 0.5712 0.8428 IR Inten -- 32.7474 0.5349 123.4904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.07 0.03 0.00 0.08 -0.05 0.07 0.04 2 6 0.02 0.06 0.00 0.07 0.01 0.06 0.07 0.02 -0.02 3 6 0.06 0.06 -0.03 0.03 -0.02 -0.02 -0.06 -0.17 0.01 4 6 0.06 -0.06 -0.03 -0.03 -0.02 0.02 -0.06 0.17 0.01 5 6 0.02 -0.06 0.00 -0.07 0.01 -0.06 0.07 -0.02 -0.02 6 6 -0.06 -0.03 0.07 -0.03 0.00 -0.08 -0.05 -0.07 0.04 7 1 -0.12 -0.05 -0.04 -0.31 -0.18 -0.05 0.04 0.00 -0.02 8 1 0.08 0.04 -0.13 0.22 0.17 -0.29 0.09 0.04 -0.06 9 1 0.19 -0.30 -0.09 0.05 -0.30 -0.03 0.12 -0.09 -0.04 10 1 -0.19 0.25 -0.33 0.00 0.19 -0.20 -0.12 0.19 -0.20 11 1 -0.12 0.28 0.04 -0.07 0.10 0.04 0.29 -0.48 -0.12 12 1 0.08 -0.04 -0.13 -0.22 0.17 0.29 0.09 -0.04 -0.06 13 1 -0.12 0.05 -0.04 0.31 -0.18 0.05 0.04 0.00 -0.02 14 1 0.19 0.30 -0.09 -0.05 -0.30 0.03 0.12 0.09 -0.04 15 1 -0.19 -0.25 -0.33 0.00 0.19 0.20 -0.12 -0.19 -0.20 16 1 -0.12 -0.28 0.04 0.07 0.10 -0.04 0.29 0.48 -0.12 10 11 12 A A A Frequencies -- 883.5194 926.7328 957.4139 Red. masses -- 3.2485 1.3779 1.2359 Frc consts -- 1.4940 0.6972 0.6675 IR Inten -- 8.6398 4.0215 41.8280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.23 0.00 -0.01 0.00 -0.04 -0.02 0.00 0.06 2 6 -0.07 -0.17 0.03 0.06 0.00 0.10 -0.04 0.02 -0.04 3 6 0.00 -0.02 0.02 0.00 -0.02 -0.03 -0.01 0.03 -0.04 4 6 0.00 -0.02 -0.02 0.00 0.02 -0.03 0.01 0.03 0.04 5 6 0.07 -0.17 -0.03 0.06 0.00 0.10 0.04 0.02 0.04 6 6 0.12 0.23 0.00 -0.01 0.00 -0.04 0.02 0.00 -0.06 7 1 -0.11 -0.17 0.01 -0.40 0.00 -0.02 0.13 -0.25 -0.02 8 1 -0.02 -0.38 -0.06 0.24 0.00 -0.34 -0.13 0.20 0.15 9 1 -0.05 -0.08 -0.07 -0.26 0.02 0.02 0.03 -0.18 -0.01 10 1 -0.34 0.19 -0.21 0.13 0.01 0.06 0.01 0.13 -0.11 11 1 -0.01 0.00 -0.01 -0.21 -0.10 -0.04 0.11 -0.51 -0.07 12 1 0.02 -0.38 0.06 0.24 0.00 -0.34 0.13 0.20 -0.15 13 1 0.11 -0.17 -0.01 -0.40 0.00 -0.02 -0.13 -0.25 0.02 14 1 0.05 -0.08 0.07 -0.26 -0.02 0.02 -0.03 -0.18 0.01 15 1 0.34 0.19 0.21 0.13 -0.01 0.06 -0.01 0.13 0.11 16 1 0.01 0.00 0.01 -0.21 0.10 -0.04 -0.11 -0.51 0.07 13 14 15 A A A Frequencies -- 995.7353 1012.3151 1036.5214 Red. masses -- 2.9588 1.5731 1.0248 Frc consts -- 1.7284 0.9498 0.6487 IR Inten -- 4.6924 24.5620 0.1466 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.22 -0.01 0.02 -0.02 -0.04 0.01 -0.01 0.02 2 6 -0.10 -0.16 0.04 0.07 -0.04 0.04 0.00 0.00 -0.01 3 6 0.02 0.00 -0.01 0.02 0.12 -0.02 0.00 0.00 -0.01 4 6 0.02 0.00 -0.01 -0.02 0.12 0.02 0.00 0.00 -0.01 5 6 -0.10 0.16 0.04 -0.07 -0.04 -0.04 0.00 0.00 -0.01 6 6 0.06 -0.22 -0.01 -0.02 -0.02 0.04 0.01 0.01 0.02 7 1 -0.05 -0.12 0.03 -0.13 0.10 0.00 0.00 0.46 0.04 8 1 -0.06 -0.33 0.00 0.19 -0.26 -0.23 0.03 -0.42 -0.06 9 1 0.09 0.02 -0.05 -0.02 0.07 0.00 0.19 0.06 0.00 10 1 0.32 0.39 -0.13 -0.04 -0.14 0.09 -0.12 -0.07 0.00 11 1 -0.01 0.07 0.00 0.24 -0.44 -0.10 -0.18 -0.09 -0.02 12 1 -0.06 0.33 0.00 -0.19 -0.26 0.23 0.03 0.42 -0.06 13 1 -0.05 0.12 0.03 0.13 0.10 0.00 0.00 -0.46 0.04 14 1 0.09 -0.02 -0.05 0.02 0.07 0.00 0.19 -0.06 0.00 15 1 0.32 -0.39 -0.13 0.04 -0.14 -0.09 -0.12 0.07 0.00 16 1 -0.01 -0.07 0.00 -0.24 -0.44 0.10 -0.18 0.09 -0.02 16 17 18 A A A Frequencies -- 1048.7584 1126.6757 1140.4671 Red. masses -- 1.7563 2.3377 1.2953 Frc consts -- 1.1382 1.7484 0.9926 IR Inten -- 1.6681 2.1959 4.9943 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 -0.05 0.19 0.05 0.10 0.01 0.06 -0.04 2 6 -0.01 -0.09 0.02 -0.05 -0.08 -0.04 0.04 -0.06 0.02 3 6 -0.03 0.03 0.02 0.00 0.02 0.00 -0.03 0.03 0.03 4 6 0.03 0.03 -0.02 0.00 0.02 0.00 -0.03 -0.03 0.03 5 6 0.01 -0.09 -0.02 0.05 -0.08 0.04 0.04 0.06 0.02 6 6 -0.13 0.05 0.05 -0.19 0.05 -0.10 0.01 -0.06 -0.04 7 1 0.01 -0.33 -0.01 0.16 0.50 0.06 -0.01 -0.18 0.00 8 1 -0.01 0.48 0.02 -0.06 -0.21 0.04 0.07 0.19 -0.06 9 1 0.09 0.15 -0.01 0.09 -0.20 0.03 0.33 0.22 -0.05 10 1 -0.17 -0.22 0.09 0.15 0.16 -0.07 -0.41 -0.23 0.01 11 1 0.07 0.07 -0.01 -0.10 -0.04 -0.01 -0.17 -0.05 0.03 12 1 0.01 0.48 -0.02 0.06 -0.21 -0.04 0.07 -0.19 -0.06 13 1 -0.01 -0.33 0.01 -0.16 0.50 -0.06 -0.01 0.18 0.00 14 1 -0.09 0.15 0.01 -0.09 -0.20 -0.03 0.33 -0.22 -0.05 15 1 0.17 -0.22 -0.09 -0.15 0.16 0.07 -0.41 0.23 0.01 16 1 -0.07 0.07 0.01 0.10 -0.04 0.01 -0.17 0.05 0.03 19 20 21 A A A Frequencies -- 1142.1815 1186.5118 1202.1874 Red. masses -- 1.3977 1.3694 1.3803 Frc consts -- 1.0743 1.1359 1.1753 IR Inten -- 0.3767 1.4900 2.8981 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.09 0.02 0.00 0.00 -0.01 0.02 0.00 2 6 -0.04 -0.01 0.05 0.05 -0.01 -0.08 -0.06 -0.03 0.05 3 6 0.02 -0.03 -0.04 -0.04 0.04 0.07 0.07 -0.04 -0.05 4 6 -0.02 -0.03 0.04 0.04 0.04 -0.07 0.07 0.04 -0.05 5 6 0.04 -0.01 -0.05 -0.05 -0.01 0.08 -0.06 0.03 0.05 6 6 -0.03 0.03 0.09 -0.02 0.00 0.00 -0.01 -0.02 0.00 7 1 -0.12 -0.06 0.01 0.19 -0.37 -0.07 -0.10 0.45 0.07 8 1 -0.01 0.06 -0.01 0.03 -0.24 -0.02 -0.04 0.45 0.02 9 1 -0.34 0.04 0.00 -0.10 -0.09 -0.01 0.05 0.06 0.00 10 1 0.52 0.21 0.06 0.26 0.15 -0.02 -0.09 -0.04 0.00 11 1 -0.11 -0.12 0.02 0.29 0.23 -0.02 0.20 0.09 -0.04 12 1 0.01 0.06 0.01 -0.03 -0.24 0.02 -0.04 -0.45 0.02 13 1 0.12 -0.06 -0.01 -0.19 -0.37 0.07 -0.10 -0.45 0.07 14 1 0.34 0.04 0.00 0.10 -0.09 0.01 0.05 -0.06 0.00 15 1 -0.52 0.21 -0.06 -0.26 0.15 0.02 -0.09 0.04 0.00 16 1 0.11 -0.12 -0.02 -0.29 0.23 0.02 0.20 -0.09 -0.04 22 23 24 A A A Frequencies -- 1225.7007 1225.8746 1231.2597 Red. masses -- 1.1630 1.2724 1.7149 Frc consts -- 1.0294 1.1266 1.5318 IR Inten -- 0.9117 2.8629 2.1476 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.04 -0.03 2 6 -0.03 0.04 0.04 -0.02 -0.01 -0.05 -0.06 0.10 0.06 3 6 0.02 -0.03 -0.02 0.08 -0.04 0.03 0.07 -0.07 -0.03 4 6 -0.02 -0.03 0.02 0.08 0.04 0.03 0.07 0.07 -0.03 5 6 0.03 0.04 -0.04 -0.02 0.01 -0.05 -0.06 -0.10 0.06 6 6 -0.04 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.04 -0.03 7 1 -0.09 -0.24 0.00 0.05 0.00 -0.03 -0.23 -0.29 -0.02 8 1 -0.03 -0.27 0.04 -0.09 0.21 0.12 -0.11 -0.20 0.15 9 1 0.48 0.32 0.01 -0.04 -0.02 0.01 0.39 0.29 -0.03 10 1 0.12 0.08 -0.02 0.09 0.08 -0.03 0.08 -0.02 0.04 11 1 -0.01 -0.04 0.01 -0.57 -0.27 0.00 0.03 -0.01 -0.03 12 1 0.03 -0.27 -0.04 -0.09 -0.21 0.12 -0.11 0.20 0.15 13 1 0.09 -0.24 0.00 0.05 0.00 -0.03 -0.23 0.29 -0.02 14 1 -0.48 0.32 -0.01 -0.05 0.02 0.01 0.39 -0.29 -0.03 15 1 -0.12 0.08 0.02 0.09 -0.08 -0.03 0.08 0.02 0.04 16 1 0.01 -0.04 -0.01 -0.57 0.27 0.00 0.03 0.01 -0.03 25 26 27 A A A Frequencies -- 1240.7133 1279.2811 1279.9456 Red. masses -- 1.2870 1.1002 1.1005 Frc consts -- 1.1673 1.0609 1.0622 IR Inten -- 1.3600 17.1069 14.5364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.04 -0.05 0.02 -0.04 0.04 -0.01 2 6 -0.03 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 3 6 0.04 -0.03 -0.09 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.04 -0.03 0.09 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.03 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 6 6 0.01 0.00 -0.01 0.04 0.05 0.02 0.04 0.04 0.01 7 1 -0.04 0.17 0.01 0.00 -0.01 0.01 0.01 0.05 0.00 8 1 -0.02 0.11 0.01 0.00 -0.01 0.00 0.01 0.06 -0.01 9 1 0.02 0.06 0.02 -0.19 0.44 0.17 0.33 -0.34 -0.16 10 1 0.01 0.06 -0.05 -0.14 0.21 -0.42 0.24 -0.14 0.40 11 1 0.63 0.18 0.10 0.02 0.01 0.00 0.02 0.02 0.01 12 1 0.02 0.11 -0.01 0.00 0.01 0.00 -0.01 0.06 0.01 13 1 0.04 0.17 -0.01 0.00 0.01 0.01 -0.01 0.05 0.00 14 1 -0.02 0.06 -0.02 -0.19 -0.44 0.17 -0.33 -0.34 0.16 15 1 -0.01 0.06 0.05 -0.14 -0.21 -0.42 -0.24 -0.14 -0.40 16 1 -0.63 0.18 -0.10 0.02 -0.01 0.00 -0.02 0.02 -0.01 28 29 30 A A A Frequencies -- 1289.7470 1308.3304 1318.7786 Red. masses -- 1.2977 1.1321 1.3599 Frc consts -- 1.2718 1.1417 1.3935 IR Inten -- 14.4644 50.7521 4.1168 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.01 0.04 0.04 0.00 0.03 0.01 -0.01 2 6 -0.01 0.07 0.00 0.05 0.00 -0.03 -0.09 0.06 0.04 3 6 0.01 -0.03 -0.03 0.00 0.00 0.00 0.02 -0.03 -0.03 4 6 -0.01 -0.03 0.03 0.00 0.00 0.00 -0.02 -0.03 0.03 5 6 0.01 0.07 0.00 0.05 0.00 -0.03 0.09 0.06 -0.04 6 6 -0.07 0.03 0.01 0.04 -0.04 0.00 -0.03 0.01 0.01 7 1 -0.29 -0.13 -0.08 -0.45 0.03 -0.10 0.44 -0.12 0.10 8 1 -0.14 -0.27 0.27 -0.19 -0.06 0.41 0.16 -0.11 -0.41 9 1 -0.20 -0.25 -0.04 -0.16 -0.10 0.01 -0.10 -0.12 -0.01 10 1 -0.19 -0.22 0.13 -0.18 -0.08 -0.01 -0.13 -0.13 0.07 11 1 0.07 0.01 0.02 0.02 0.00 -0.01 0.03 0.00 0.02 12 1 0.14 -0.27 -0.27 -0.19 0.06 0.41 -0.16 -0.11 0.41 13 1 0.29 -0.13 0.08 -0.45 -0.03 -0.10 -0.44 -0.12 -0.10 14 1 0.20 -0.25 0.04 -0.16 0.10 0.01 0.10 -0.12 0.01 15 1 0.19 -0.22 -0.13 -0.18 0.08 -0.01 0.13 -0.13 -0.07 16 1 -0.07 0.01 -0.02 0.02 0.00 -0.01 -0.03 0.00 -0.02 31 32 33 A A A Frequencies -- 1334.3808 1639.4423 2663.1199 Red. masses -- 1.6650 8.2191 1.0805 Frc consts -- 1.7467 13.0157 4.5149 IR Inten -- 2.8772 3.3393 5.8108 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 -0.05 2 6 -0.09 0.08 0.03 -0.03 0.01 -0.02 0.01 0.00 0.01 3 6 0.05 -0.05 -0.02 0.50 -0.02 0.28 0.00 0.00 0.00 4 6 0.05 0.05 -0.02 -0.50 -0.02 -0.28 0.00 0.00 0.00 5 6 -0.09 -0.08 0.03 0.03 0.01 0.02 -0.01 0.00 -0.01 6 6 0.09 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.05 7 1 0.20 -0.14 0.04 0.06 -0.04 -0.01 0.03 0.01 -0.16 8 1 0.03 -0.15 -0.16 -0.05 0.20 0.15 -0.11 0.00 -0.05 9 1 -0.34 -0.17 0.03 -0.01 -0.01 0.00 0.10 -0.14 0.48 10 1 -0.41 -0.22 -0.01 -0.01 -0.01 0.01 -0.19 0.33 0.23 11 1 -0.03 -0.02 -0.02 0.13 -0.05 -0.29 0.00 0.00 -0.01 12 1 0.03 0.15 -0.16 0.05 0.20 -0.15 0.11 0.00 0.05 13 1 0.20 0.14 0.04 -0.06 -0.04 0.01 -0.03 0.01 0.16 14 1 -0.34 0.17 0.03 0.01 -0.01 0.00 -0.10 -0.14 -0.48 15 1 -0.41 0.22 -0.01 0.01 -0.01 -0.01 0.19 0.33 -0.23 16 1 -0.03 0.02 -0.02 -0.13 -0.05 0.29 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 2676.6226 2688.9604 2692.0213 Red. masses -- 1.0858 1.0874 1.0909 Frc consts -- 4.5831 4.6323 4.6578 IR Inten -- 7.0511 0.0201 85.3174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 0.00 -0.01 -0.02 -0.01 0.01 0.04 2 6 -0.02 0.00 -0.03 -0.03 0.00 -0.05 0.02 0.00 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 -0.03 0.03 0.00 0.05 0.02 0.00 0.04 6 6 -0.01 -0.01 0.04 0.00 -0.01 0.02 -0.01 -0.01 0.04 7 1 -0.07 -0.03 0.33 -0.11 -0.05 0.46 0.09 0.04 -0.37 8 1 0.26 0.00 0.11 0.43 0.00 0.19 -0.36 0.00 -0.16 9 1 -0.08 0.11 -0.36 0.02 -0.04 0.11 -0.05 0.08 -0.24 10 1 0.16 -0.29 -0.20 -0.07 0.12 0.09 0.15 -0.27 -0.19 11 1 0.00 0.01 -0.04 0.01 -0.01 0.08 0.00 -0.01 0.08 12 1 0.26 0.00 0.11 -0.43 0.00 -0.19 -0.36 0.00 -0.16 13 1 -0.07 0.03 0.33 0.11 -0.05 -0.46 0.09 -0.04 -0.37 14 1 -0.08 -0.11 -0.36 -0.02 -0.04 -0.11 -0.05 -0.08 -0.24 15 1 0.16 0.29 -0.20 0.07 0.12 -0.09 0.15 0.27 -0.19 16 1 0.00 -0.01 -0.04 -0.01 -0.01 -0.08 0.00 0.01 0.08 37 38 39 A A A Frequencies -- 2738.6327 2738.7809 2751.7506 Red. masses -- 1.0447 1.0513 1.0496 Frc consts -- 4.6163 4.6463 4.6829 IR Inten -- 41.3170 26.8545 78.8174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 -0.03 0.03 -0.02 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.04 0.00 -0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.04 0.00 -0.01 6 6 -0.02 -0.04 -0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 7 1 0.01 0.01 -0.04 0.00 0.00 0.01 -0.07 -0.04 0.43 8 1 0.00 0.00 0.00 0.06 0.00 0.03 -0.44 0.00 -0.23 9 1 -0.08 0.10 -0.45 0.09 -0.12 0.50 0.01 -0.01 0.04 10 1 -0.21 0.37 0.30 0.18 -0.33 -0.27 0.00 0.00 0.00 11 1 0.00 0.02 -0.09 0.00 0.00 -0.01 -0.01 0.04 -0.24 12 1 0.00 0.00 0.00 0.06 0.00 0.03 -0.44 0.00 -0.23 13 1 -0.01 0.01 0.04 0.00 0.00 0.01 -0.07 0.04 0.43 14 1 0.08 0.10 0.45 0.09 0.12 0.50 0.01 0.01 0.04 15 1 0.21 0.37 -0.30 0.18 0.33 -0.27 0.00 0.00 0.00 16 1 0.00 0.02 0.09 0.00 0.00 -0.01 -0.01 -0.04 -0.24 40 41 42 A A A Frequencies -- 2752.1204 2757.4419 2770.0730 Red. masses -- 1.0567 1.0592 1.0765 Frc consts -- 4.7158 4.7452 4.8666 IR Inten -- 1.9618 0.3912 140.1228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.00 0.00 -0.03 0.00 0.02 -0.01 0.00 0.02 3 6 0.01 0.01 0.04 0.00 0.01 0.03 0.00 0.01 0.05 4 6 -0.01 0.01 -0.04 0.00 0.01 -0.03 0.00 -0.01 0.05 5 6 -0.03 0.00 0.00 0.03 0.00 -0.02 -0.01 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.03 0.27 0.07 0.04 -0.40 0.04 0.02 -0.22 8 1 -0.33 0.00 -0.17 0.31 0.00 0.17 0.11 0.00 0.06 9 1 -0.01 0.01 -0.05 -0.01 0.01 -0.04 0.00 0.01 -0.03 10 1 -0.03 0.05 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.02 -0.10 0.52 0.01 -0.09 0.44 -0.03 0.12 -0.64 12 1 0.33 0.00 0.17 -0.31 0.00 -0.17 0.11 0.00 0.06 13 1 0.04 -0.03 -0.27 -0.07 0.04 0.40 0.04 -0.02 -0.22 14 1 0.01 0.01 0.05 0.01 0.01 0.04 0.00 -0.01 -0.03 15 1 0.03 0.05 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.02 -0.10 -0.52 -0.01 -0.09 -0.44 -0.03 -0.12 -0.64 ------------------- - 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 -- 342.02581 429.65912 661.88339 X 1.00000 0.00000 -0.00111 Y 0.00000 1.00000 0.00000 Z 0.00111 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25324 0.20159 0.13086 Rotational constants (GHZ): 5.27662 4.20040 2.72668 Zero-point vibrational energy 352938.2 (Joules/Mol) 84.35425 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.24 366.39 509.22 680.48 762.27 (Kelvin) 792.64 1080.37 1196.76 1208.13 1271.19 1333.36 1377.50 1432.64 1456.49 1491.32 1508.93 1621.03 1640.88 1643.34 1707.12 1729.68 1763.51 1763.76 1771.51 1785.11 1840.60 1841.55 1855.66 1882.39 1897.43 1919.87 2358.79 3831.63 3851.06 3868.81 3873.21 3940.28 3940.49 3959.15 3959.68 3967.34 3985.51 Zero-point correction= 0.134427 (Hartree/Particle) Thermal correction to Energy= 0.140104 Thermal correction to Enthalpy= 0.141048 Thermal correction to Gibbs Free Energy= 0.105715 Sum of electronic and zero-point Energies= 0.211353 Sum of electronic and thermal Energies= 0.217029 Sum of electronic and thermal Enthalpies= 0.217973 Sum of electronic and thermal Free Energies= 0.182641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.916 22.402 74.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.078 Vibrational 86.139 16.441 9.156 Vibration 1 0.622 1.891 2.550 Vibration 2 0.665 1.755 1.698 Vibration 3 0.730 1.567 1.149 Vibration 4 0.830 1.310 0.729 Vibration 5 0.885 1.184 0.588 Vibration 6 0.906 1.138 0.542 Q Log10(Q) Ln(Q) Total Bot 0.236836D-48 -48.625553 -111.964473 Total V=0 0.160867D+14 13.206466 30.409011 Vib (Bot) 0.725807D-61 -61.139179 -140.778162 Vib (Bot) 1 0.126334D+01 0.101522 0.233762 Vib (Bot) 2 0.764716D+00 -0.116500 -0.268250 Vib (Bot) 3 0.519966D+00 -0.284025 -0.653991 Vib (Bot) 4 0.355746D+00 -0.448859 -1.033537 Vib (Bot) 5 0.301921D+00 -0.520107 -1.197590 Vib (Bot) 6 0.284611D+00 -0.545748 -1.256632 Vib (V=0) 0.492992D+01 0.692840 1.595323 Vib (V=0) 1 0.185869D+01 0.269207 0.619872 Vib (V=0) 2 0.141367D+01 0.150348 0.346189 Vib (V=0) 3 0.122136D+01 0.086845 0.199968 Vib (V=0) 4 0.111364D+01 0.046745 0.107635 Vib (V=0) 5 0.108409D+01 0.035064 0.080737 Vib (V=0) 6 0.107533D+01 0.031541 0.072627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.111642D+06 5.047829 11.623055 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109652 -0.000058233 -0.000039715 2 6 -0.000108749 0.000047838 0.000019721 3 6 -0.000006720 0.000025439 -0.000097551 4 6 0.000020548 -0.000015626 0.000096938 5 6 0.000005167 -0.000118242 -0.000019902 6 6 -0.000014266 0.000122937 0.000039980 7 1 0.000012975 -0.000015770 0.000009954 8 1 0.000006900 -0.000014130 -0.000000108 9 1 -0.000007123 0.000010282 -0.000006433 10 1 -0.000005369 0.000019670 0.000002653 11 1 -0.000021945 0.000015228 -0.000040079 12 1 -0.000010687 0.000011615 0.000000301 13 1 -0.000009969 0.000017718 -0.000009752 14 1 0.000006936 -0.000010345 0.000006335 15 1 0.000016322 -0.000012134 -0.000002727 16 1 0.000006329 -0.000026247 0.000040385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122937 RMS 0.000043427 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083766 RMS 0.000017109 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00132 0.00554 0.01074 0.01471 0.02255 Eigenvalues --- 0.02671 0.03012 0.03043 0.03476 0.03627 Eigenvalues --- 0.03816 0.05038 0.05419 0.05468 0.05544 Eigenvalues --- 0.05882 0.06283 0.06921 0.07383 0.07933 Eigenvalues --- 0.08622 0.09731 0.09764 0.10179 0.14655 Eigenvalues --- 0.16937 0.23286 0.23697 0.25295 0.25311 Eigenvalues --- 0.25625 0.25689 0.26354 0.26858 0.27143 Eigenvalues --- 0.27800 0.27997 0.30887 0.33638 0.40838 Eigenvalues --- 0.41628 0.62225 Angle between quadratic step and forces= 72.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036971 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99219 -0.00008 0.00000 -0.00046 -0.00046 2.99172 R2 2.94858 0.00004 0.00000 0.00029 0.00029 2.94886 R3 2.08833 0.00001 0.00000 0.00006 0.00006 2.08838 R4 2.08461 -0.00002 0.00000 -0.00007 -0.00007 2.08454 R5 2.81792 -0.00001 0.00000 0.00005 0.00005 2.81797 R6 2.08267 0.00002 0.00000 0.00012 0.00012 2.08280 R7 2.07785 0.00001 0.00000 0.00006 0.00006 2.07791 R8 2.57591 0.00003 0.00000 0.00012 0.00012 2.57602 R9 2.04663 -0.00005 0.00000 -0.00022 -0.00022 2.04641 R10 2.81792 -0.00001 0.00000 0.00005 0.00005 2.81797 R11 2.04662 -0.00005 0.00000 -0.00022 -0.00022 2.04641 R12 2.99218 -0.00008 0.00000 -0.00046 -0.00046 2.99172 R13 2.07785 0.00001 0.00000 0.00006 0.00006 2.07791 R14 2.08267 0.00002 0.00000 0.00012 0.00012 2.08280 R15 2.08833 0.00001 0.00000 0.00006 0.00006 2.08838 R16 2.08461 -0.00002 0.00000 -0.00007 -0.00007 2.08454 A1 2.05143 0.00000 0.00000 -0.00019 -0.00019 2.05124 A2 1.87496 0.00000 0.00000 0.00017 0.00017 1.87512 A3 1.88242 0.00001 0.00000 0.00029 0.00029 1.88271 A4 1.89052 0.00000 0.00000 -0.00016 -0.00016 1.89036 A5 1.89210 -0.00001 0.00000 -0.00013 -0.00013 1.89196 A6 1.86429 0.00000 0.00000 0.00005 0.00005 1.86434 A7 1.72223 0.00001 0.00000 0.00009 0.00009 1.72232 A8 1.93343 0.00000 0.00000 0.00010 0.00010 1.93353 A9 1.93175 -0.00001 0.00000 0.00010 0.00010 1.93185 A10 1.99804 0.00000 0.00000 -0.00004 -0.00004 1.99800 A11 2.00262 0.00000 0.00000 0.00007 0.00007 2.00269 A12 1.87303 -0.00001 0.00000 -0.00027 -0.00027 1.87275 A13 1.92806 -0.00002 0.00000 -0.00022 -0.00022 1.92784 A14 2.05057 0.00001 0.00000 0.00009 0.00009 2.05066 A15 2.15482 0.00001 0.00000 0.00012 0.00012 2.15494 A16 1.92805 -0.00002 0.00000 -0.00021 -0.00021 1.92784 A17 2.15483 0.00001 0.00000 0.00011 0.00011 2.15494 A18 2.05058 0.00001 0.00000 0.00008 0.00008 2.05066 A19 1.72223 0.00001 0.00000 0.00009 0.00009 1.72232 A20 2.00262 0.00000 0.00000 0.00007 0.00007 2.00269 A21 1.99804 0.00000 0.00000 -0.00004 -0.00004 1.99800 A22 1.93175 -0.00001 0.00000 0.00010 0.00010 1.93185 A23 1.93343 0.00000 0.00000 0.00010 0.00010 1.93353 A24 1.87303 -0.00001 0.00000 -0.00027 -0.00027 1.87275 A25 2.05143 0.00000 0.00000 -0.00019 -0.00019 2.05124 A26 1.89052 0.00000 0.00000 -0.00016 -0.00016 1.89036 A27 1.89210 -0.00001 0.00000 -0.00013 -0.00013 1.89196 A28 1.87495 0.00000 0.00000 0.00017 0.00017 1.87512 A29 1.88242 0.00001 0.00000 0.00029 0.00029 1.88271 A30 1.86429 0.00000 0.00000 0.00005 0.00005 1.86434 D1 -0.70413 0.00000 0.00000 -0.00056 -0.00056 -0.70468 D2 1.39746 0.00000 0.00000 -0.00051 -0.00051 1.39694 D3 -2.81027 -0.00001 0.00000 -0.00073 -0.00073 -2.81100 D4 1.43141 -0.00001 0.00000 -0.00077 -0.00077 1.43064 D5 -2.75019 0.00000 0.00000 -0.00072 -0.00072 -2.75092 D6 -0.67474 -0.00001 0.00000 -0.00094 -0.00094 -0.67567 D7 -2.84790 0.00000 0.00000 -0.00048 -0.00048 -2.84838 D8 -0.74631 0.00001 0.00000 -0.00044 -0.00044 -0.74675 D9 1.32914 0.00000 0.00000 -0.00065 -0.00065 1.32849 D10 0.60108 0.00000 0.00000 0.00071 0.00071 0.60179 D11 -1.52646 0.00000 0.00000 0.00075 0.00075 -1.52570 D12 2.73992 0.00000 0.00000 0.00085 0.00085 2.74076 D13 -1.52646 0.00000 0.00000 0.00076 0.00076 -1.52570 D14 2.62919 0.00000 0.00000 0.00080 0.00080 2.62999 D15 0.61238 0.00000 0.00000 0.00089 0.00089 0.61327 D16 2.73991 0.00000 0.00000 0.00085 0.00085 2.74076 D17 0.61237 0.00000 0.00000 0.00089 0.00089 0.61327 D18 -1.40444 0.00001 0.00000 0.00099 0.00099 -1.40345 D19 1.16650 0.00001 0.00000 0.00027 0.00027 1.16676 D20 -1.43504 0.00001 0.00000 0.00025 0.00025 -1.43479 D21 -0.88654 0.00000 0.00000 0.00011 0.00011 -0.88643 D22 2.79511 0.00000 0.00000 0.00010 0.00010 2.79521 D23 -3.06374 0.00001 0.00000 0.00047 0.00047 -3.06327 D24 0.61791 0.00000 0.00000 0.00046 0.00046 0.61837 D25 -1.60819 0.00000 0.00000 0.00012 0.00012 -1.60807 D26 0.95492 0.00000 0.00000 0.00011 0.00011 0.95503 D27 0.95491 0.00000 0.00000 0.00011 0.00011 0.95503 D28 -2.76516 0.00000 0.00000 0.00010 0.00010 -2.76506 D29 1.16650 0.00001 0.00000 0.00027 0.00027 1.16676 D30 -3.06374 0.00001 0.00000 0.00047 0.00047 -3.06327 D31 -0.88654 0.00000 0.00000 0.00011 0.00011 -0.88643 D32 -1.43505 0.00001 0.00000 0.00026 0.00026 -1.43479 D33 0.61791 0.00000 0.00000 0.00046 0.00046 0.61837 D34 2.79510 0.00000 0.00000 0.00011 0.00011 2.79521 D35 -0.70413 0.00000 0.00000 -0.00055 -0.00055 -0.70468 D36 1.43140 -0.00001 0.00000 -0.00076 -0.00076 1.43064 D37 -2.84790 0.00000 0.00000 -0.00047 -0.00047 -2.84838 D38 -2.81028 -0.00001 0.00000 -0.00072 -0.00072 -2.81100 D39 -0.67474 -0.00001 0.00000 -0.00093 -0.00093 -0.67567 D40 1.32913 0.00000 0.00000 -0.00064 -0.00064 1.32849 D41 1.39745 0.00000 0.00000 -0.00051 -0.00051 1.39694 D42 -2.75020 0.00000 0.00000 -0.00072 -0.00072 -2.75092 D43 -0.74632 0.00001 0.00000 -0.00043 -0.00043 -0.74675 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-9.833046D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5834 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5603 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1051 -DE/DX = 0.0 ! ! R4 R(1,10) 1.1031 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4912 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1021 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3631 -DE/DX = 0.0 ! ! R9 R(3,16) 1.083 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4912 -DE/DX = 0.0 ! ! R11 R(4,11) 1.083 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5834 -DE/DX = -0.0001 ! ! R13 R(5,12) 1.0995 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1021 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1051 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1031 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.5384 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.427 -DE/DX = 0.0 ! ! A3 A(2,1,10) 107.8546 -DE/DX = 0.0 ! ! A4 A(6,1,9) 108.3191 -DE/DX = 0.0 ! ! A5 A(6,1,10) 108.4092 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.816 -DE/DX = 0.0 ! ! A7 A(1,2,3) 98.6763 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.7775 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.6812 -DE/DX = 0.0 ! ! A10 A(3,2,7) 114.4791 -DE/DX = 0.0 ! ! A11 A(3,2,8) 114.7419 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.3165 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.4695 -DE/DX = 0.0 ! ! A14 A(2,3,16) 117.4891 -DE/DX = 0.0 ! ! A15 A(4,3,16) 123.4623 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.469 -DE/DX = 0.0 ! ! A17 A(3,4,11) 123.4626 -DE/DX = 0.0 ! ! A18 A(5,4,11) 117.4893 -DE/DX = 0.0 ! ! A19 A(4,5,6) 98.6764 -DE/DX = 0.0 ! ! A20 A(4,5,12) 114.7419 -DE/DX = 0.0 ! ! A21 A(4,5,13) 114.479 -DE/DX = 0.0 ! ! A22 A(6,5,12) 110.6812 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.7776 -DE/DX = 0.0 ! ! A24 A(12,5,13) 107.3165 -DE/DX = 0.0 ! ! A25 A(1,6,5) 117.5384 -DE/DX = 0.0 ! ! A26 A(1,6,14) 108.319 -DE/DX = 0.0 ! ! A27 A(1,6,15) 108.4092 -DE/DX = 0.0 ! ! A28 A(5,6,14) 107.427 -DE/DX = 0.0 ! ! A29 A(5,6,15) 107.8547 -DE/DX = 0.0 ! ! A30 A(14,6,15) 106.8159 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -40.3435 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 80.0684 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -161.0168 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 82.0138 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -157.5744 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -38.6595 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -163.1724 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -42.7605 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 76.1543 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 34.4396 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -87.4594 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 156.9857 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) -87.4595 -DE/DX = 0.0 ! ! D14 D(9,1,6,14) 150.6414 -DE/DX = 0.0 ! ! D15 D(9,1,6,15) 35.0866 -DE/DX = 0.0 ! ! D16 D(10,1,6,5) 156.9855 -DE/DX = 0.0 ! ! D17 D(10,1,6,14) 35.0865 -DE/DX = 0.0 ! ! D18 D(10,1,6,15) -80.4684 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 66.8353 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -82.2218 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -50.7949 -DE/DX = 0.0 ! ! D22 D(7,2,3,16) 160.1479 -DE/DX = 0.0 ! ! D23 D(8,2,3,4) -175.5393 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) 35.4036 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -92.1426 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) 54.7128 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) 54.7126 -DE/DX = 0.0 ! ! D28 D(16,3,4,11) -158.432 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 66.8353 -DE/DX = 0.0 ! ! D30 D(3,4,5,12) -175.5392 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -50.795 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -82.2221 -DE/DX = 0.0 ! ! D33 D(11,4,5,12) 35.4034 -DE/DX = 0.0 ! ! D34 D(11,4,5,13) 160.1475 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -40.3438 -DE/DX = 0.0 ! ! D36 D(4,5,6,14) 82.0133 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) -163.1729 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -161.0172 -DE/DX = 0.0 ! ! D39 D(12,5,6,14) -38.66 -DE/DX = 0.0 ! ! D40 D(12,5,6,15) 76.1538 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 80.068 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) -157.5748 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) -42.761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C6H10|PS4615|07-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-2.4505099907,-1.672717826,0.1284550599|C,-0.87 57784167,-1.6011895289,-0.0207034711|C,-0.7135416844,-0.1192877268,0.0 148111565|C,-1.046266637,0.367359186,1.2438517905|C,-2.485276015,0.756 813489,1.2784289279|C,-3.1261514338,-0.6832510555,1.1279849691|H,-0.38 00811398,-2.1348088735,0.8064398107|H,-0.5524416112,-2.0772100503,-0.9 576490556|H,-2.8857897101,-1.5055723131,-0.8734567798|H,-2.7158498593, -2.7018508191,0.4240447763|H,-0.6015256963,0.0146676728,2.1662186496|H ,-2.8113073554,1.2310021814,2.2153691437|H,-2.80066125,1.4134452956,0. 45138623|H,-3.1300845061,-1.1500503217,2.1296422656|H,-4.1809308406,-0 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 09:15:43 2018.