Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7684. 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 17-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excis e1_1_ts_PM6_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.31949 -0.97444 0. H 0.84639 -0.41777 0.76482 H 0.15517 -0.42247 -0.91757 C 0.32041 -2.35622 0.00032 H 0.15727 -2.90887 -0.91704 H 0.84748 -2.9118 0.76582 C -1.5152 -3.07666 0.76389 H -1.19913 -2.70623 1.7341 H -1.40071 -4.14698 0.65506 C -2.39641 -2.37251 -0.03073 H -2.98235 -2.89011 -0.78977 C -2.39733 -0.96135 -0.03065 H -2.98393 -0.44442 -0.78963 C -1.51698 -0.2562 0.76402 H -1.20076 -0.6263 1.73432 H -1.4039 0.81429 0.6554 Add virtual bond connecting atoms C7 and C4 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,7) 2.1146 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4112 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2127 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9047 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 89.5865 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6514 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.0706 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8846 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6536 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9029 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 109.8893 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2179 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 90.0712 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 89.5677 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 87.3473 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 102.056 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 99.9378 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3701 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.7706 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9656 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 120.1438 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7118 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.3395 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 118.3399 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 120.709 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.1457 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 99.9294 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 87.3733 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 102.0646 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.7634 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.9659 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3672 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5269 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0437 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 102.0018 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0272 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.5977 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -102.4442 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 102.4935 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -101.936 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) 0.0221 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -175.0164 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -53.2169 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 60.1241 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 70.7708 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -167.4297 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -54.0887 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -52.0888 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 69.7108 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -176.9483 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) -69.7522 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) 176.9097 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) 52.0505 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) 167.3844 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) 54.0464 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) -70.8129 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) 53.1664 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -60.1716 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) 174.9691 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) 109.9346 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) -59.622 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -157.0135 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) 33.4299 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -0.7012 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -170.2579 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 169.7406 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) 0.0029 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -0.0006 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -169.7382 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,1) 59.6219 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) -33.4542 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) 170.2626 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -109.9311 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 156.9928 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 0.7096 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319489 -0.974441 0.000000 2 1 0 0.846387 -0.417774 0.764819 3 1 0 0.155171 -0.422469 -0.917567 4 6 0 0.320411 -2.356221 0.000322 5 1 0 0.157269 -2.908875 -0.917043 6 1 0 0.847482 -2.911802 0.765822 7 6 0 -1.515199 -3.076663 0.763886 8 1 0 -1.199127 -2.706232 1.734097 9 1 0 -1.400710 -4.146983 0.655059 10 6 0 -2.396413 -2.372515 -0.030728 11 1 0 -2.982346 -2.890113 -0.789766 12 6 0 -2.397334 -0.961347 -0.030649 13 1 0 -2.983932 -0.444423 -0.789631 14 6 0 -1.516978 -0.256201 0.764018 15 1 0 -1.200762 -0.626302 1.734323 16 1 0 -1.403903 0.814286 0.655397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083329 1.818852 0.000000 4 C 1.381780 2.149112 2.146910 0.000000 5 H 2.146932 3.083687 2.486407 1.083328 0.000000 6 H 2.149099 2.494028 3.083808 1.082804 1.818911 7 C 2.892912 3.556231 3.558394 2.114599 2.377146 8 H 2.883121 3.218799 3.752468 2.331840 2.984865 9 H 3.667862 4.355283 4.331965 2.568612 2.536083 10 C 3.054780 3.869064 3.331628 2.717050 2.755817 11 H 3.898159 4.815433 3.993697 3.437657 3.142250 12 C 2.717027 3.383780 2.755412 3.054958 3.332350 13 H 3.437590 4.133808 3.141786 3.898420 3.994609 14 C 2.114758 2.368882 2.377279 2.892977 3.558897 15 H 2.332432 2.274696 2.985402 2.883287 3.752883 16 H 2.568885 2.567830 2.536630 3.668037 4.332638 6 7 8 9 10 6 H 0.000000 7 C 2.368427 0.000000 8 H 2.273417 1.085555 0.000000 9 H 2.567549 1.081913 1.811276 0.000000 10 C 3.383516 1.379773 2.158580 2.147199 0.000000 11 H 4.133752 2.145030 3.095734 2.483710 1.089662 12 C 3.868782 2.425698 2.755840 3.407599 1.411168 13 H 4.815301 3.391059 3.830210 4.278162 2.153753 14 C 3.555684 2.820463 2.654192 3.894044 2.425657 15 H 3.218199 2.654221 2.079931 3.687816 2.755766 16 H 4.354843 3.894052 3.687760 4.961270 3.407572 11 12 13 14 15 11 H 0.000000 12 C 2.153749 0.000000 13 H 2.445691 1.089661 0.000000 14 C 3.391024 1.379766 2.145042 0.000000 15 H 3.830131 2.158510 3.095661 1.085569 0.000000 16 H 4.278148 2.147193 2.483736 1.081909 1.811254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456023 -0.691758 -0.254274 2 1 0 -1.982920 -1.248425 0.510545 3 1 0 -1.291704 -1.243729 -1.171841 4 6 0 -1.456947 0.690022 -0.253952 5 1 0 -1.293806 1.242677 -1.171317 6 1 0 -1.984019 1.245603 0.511548 7 6 0 0.378661 1.410468 0.509612 8 1 0 0.062590 1.040036 1.479823 9 1 0 0.264171 2.480787 0.400785 10 6 0 1.259877 0.706321 -0.285002 11 1 0 1.845809 1.223920 -1.044040 12 6 0 1.260800 -0.704847 -0.284923 13 1 0 1.847399 -1.221770 -1.043905 14 6 0 0.380445 -1.409994 0.509744 15 1 0 0.064229 -1.039894 1.480049 16 1 0 0.267372 -2.480482 0.401123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993365 3.8662020 2.4556317 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.751484496413 -1.307232326112 -0.480508222713 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.747175555954 -2.359182264258 0.964790228514 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.440966632978 -2.350307689969 -2.214458561287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.753231441919 1.303953446701 -0.479899730899 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.444939588159 2.348318698176 -2.213468344793 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.749253141297 2.353847619824 0.966685623825 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.715566337091 2.665397656073 0.963027114032 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.118278056827 1.965383458607 2.796460195145 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 18 - 18 0.499209904774 4.688008947989 0.757373888169 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 C10 Shell 10 SP 6 bf 19 - 22 2.380821814868 1.334753724138 -0.538575727325 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 H11 Shell 11 S 6 bf 23 - 23 3.488072987236 2.312874149298 -1.972949671778 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 C12 Shell 12 SP 6 bf 24 - 27 2.382566968865 -1.331967320272 -0.538426438960 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.491078266560 -2.308810151332 -1.972694558750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.718937586075 -2.664503086184 0.963276557882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.121374710335 -1.965114611496 2.796887273251 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.505260381247 -4.687430722901 0.758012615601 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0484162160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860319138 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50176 -0.46226 -0.46107 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23824 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 1 1 C 1S 0.27709 0.50604 -0.11968 -0.12833 -0.40891 2 1PX 0.04590 -0.04492 -0.03285 0.05744 0.03669 3 1PY 0.06290 0.14400 0.08509 -0.08308 0.27843 4 1PZ 0.01261 -0.00504 -0.01092 0.06223 0.00321 5 2 H 1S 0.11325 0.21061 -0.07950 -0.01916 -0.28966 6 3 H 1S 0.11893 0.19654 -0.08221 -0.05960 -0.27188 7 4 C 1S 0.27713 0.50617 0.11914 -0.12801 0.40896 8 1PX 0.04599 -0.04468 0.03281 0.05733 -0.03709 9 1PY -0.06282 -0.14397 0.08531 0.08335 0.27835 10 1PZ 0.01259 -0.00508 0.01097 0.06227 -0.00307 11 5 H 1S 0.11894 0.19663 0.08200 -0.05939 0.27190 12 6 H 1S 0.11329 0.21069 0.07929 -0.01890 0.28967 13 7 C 1S 0.34941 -0.08908 0.47062 0.36859 -0.04152 14 1PX 0.04147 -0.11791 0.05602 -0.05866 -0.16490 15 1PY -0.09843 0.03978 0.01114 0.08489 0.02295 16 1PZ -0.05781 0.03549 -0.05756 0.12103 0.05073 17 8 H 1S 0.16161 -0.00757 0.17525 0.23628 0.03400 18 9 H 1S 0.12147 -0.01616 0.22682 0.21648 0.00727 19 10 C 1S 0.42068 -0.30403 0.28793 -0.26968 -0.18323 20 1PX -0.08917 -0.01592 -0.08325 -0.15004 -0.01585 21 1PY -0.06853 0.06955 0.20455 0.20376 -0.12134 22 1PZ 0.05899 -0.01157 0.06467 0.17732 -0.00878 23 11 H 1S 0.13868 -0.12363 0.13522 -0.18310 -0.11911 24 12 C 1S 0.42067 -0.30429 -0.28771 -0.26952 0.18343 25 1PX -0.08925 -0.01575 0.08302 -0.14978 0.01618 26 1PY 0.06844 -0.06939 0.20469 -0.20404 -0.12110 27 1PZ 0.05898 -0.01163 -0.06468 0.17737 0.00862 28 13 H 1S 0.13868 -0.12375 -0.13512 -0.18302 0.11927 29 14 C 1S 0.34935 -0.08955 -0.47054 0.36869 0.04118 30 1PX 0.04138 -0.11788 -0.05596 -0.05841 0.16485 31 1PY 0.09848 -0.03991 0.01110 -0.08495 0.02323 32 1PZ -0.05782 0.03553 0.05754 0.12101 -0.05077 33 15 H 1S 0.16157 -0.00779 -0.17523 0.23628 -0.03412 34 16 H 1S 0.12144 -0.01639 -0.22679 0.21652 -0.00746 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 1 1 C 1S -0.14391 0.01036 -0.00305 -0.02078 0.02204 2 1PX 0.03175 -0.00547 -0.20005 0.11006 0.11526 3 1PY 0.09384 -0.09563 -0.04500 -0.19109 0.56134 4 1PZ 0.04976 -0.13644 0.42608 -0.22210 -0.03006 5 2 H 1S -0.07773 -0.02127 0.28212 -0.07445 -0.25529 6 3 H 1S -0.12486 0.11919 -0.24199 0.19892 -0.16988 7 4 C 1S 0.14398 0.01040 -0.00311 -0.02084 0.02201 8 1PX -0.03193 -0.00561 -0.19999 0.10977 0.11597 9 1PY 0.09368 0.09572 0.04449 0.19131 -0.56120 10 1PZ -0.04973 -0.13648 0.42620 -0.22198 -0.03026 11 5 H 1S 0.12486 0.11928 -0.24204 0.19883 -0.16998 12 6 H 1S 0.07768 -0.02132 0.28214 -0.07446 -0.25521 13 7 C 1S -0.23983 0.06014 -0.00929 -0.00427 0.02886 14 1PX 0.15002 0.01535 -0.08331 -0.24112 -0.00990 15 1PY -0.11909 0.34624 0.09876 0.04794 0.04904 16 1PZ -0.25292 -0.15543 0.15875 0.30652 0.14813 17 8 H 1S -0.24387 -0.14814 0.10461 0.23672 0.10549 18 9 H 1S -0.18746 0.26315 0.05775 0.03524 0.03393 19 10 C 1S 0.28056 0.00135 0.02509 -0.01987 -0.01980 20 1PX 0.07038 0.12997 0.20777 0.18653 0.14036 21 1PY 0.16661 0.29731 -0.03780 -0.28601 0.05516 22 1PZ -0.11739 -0.23154 -0.13251 -0.16010 -0.07078 23 11 H 1S 0.25957 0.24382 0.13848 0.04719 0.10217 24 12 C 1S -0.28055 0.00136 0.02503 -0.01990 -0.01976 25 1PX -0.07058 0.13035 0.20771 0.18612 0.14055 26 1PY 0.16655 -0.29718 0.03808 0.28625 -0.05502 27 1PZ 0.11741 -0.23150 -0.13251 -0.16007 -0.07090 28 13 H 1S -0.25959 0.24383 0.13843 0.04712 0.10231 29 14 C 1S 0.23981 0.06016 -0.00926 -0.00424 0.02878 30 1PX -0.14983 0.01579 -0.08323 -0.24101 -0.00987 31 1PY -0.11923 -0.34622 -0.09894 -0.04816 -0.04912 32 1PZ 0.25296 -0.15535 0.15871 0.30657 0.14815 33 15 H 1S 0.24387 -0.14810 0.10455 0.23675 0.10547 34 16 H 1S 0.18744 0.26314 0.05785 0.03522 0.03397 11 12 13 14 15 O O O O O Eigenvalues -- -0.50176 -0.46226 -0.46107 -0.44024 -0.42925 1 1 C 1S 0.02235 0.01006 0.00130 0.00360 0.00034 2 1PX -0.00034 -0.30536 0.11418 -0.16844 -0.15824 3 1PY -0.00343 -0.03448 -0.00237 0.10846 -0.00120 4 1PZ 0.04554 -0.18478 -0.27315 -0.04886 0.37576 5 2 H 1S 0.03498 0.02866 -0.20509 -0.00862 0.28228 6 3 H 1S -0.02457 0.08820 0.20149 -0.03155 -0.27936 7 4 C 1S -0.02233 0.01012 -0.00096 0.00362 -0.00039 8 1PX 0.00016 -0.30131 -0.12397 -0.16815 0.15860 9 1PY -0.00359 0.03423 -0.00137 -0.10865 -0.00077 10 1PZ -0.04549 -0.19407 0.26682 -0.04935 -0.37563 11 5 H 1S 0.02447 0.09519 -0.19832 -0.03116 0.27928 12 6 H 1S -0.03498 0.02148 0.20591 -0.00898 -0.28238 13 7 C 1S -0.05075 -0.00605 -0.05281 0.00573 -0.01044 14 1PX -0.08768 0.31467 -0.10865 0.07366 -0.10634 15 1PY 0.48466 -0.04585 -0.01252 0.32985 -0.05745 16 1PZ -0.11751 0.22157 0.29831 -0.03684 0.23687 17 8 H 1S -0.18665 0.08791 0.20198 -0.15814 0.18482 18 9 H 1S 0.34734 -0.08392 -0.05541 0.26958 -0.06289 19 10 C 1S -0.06365 0.02200 0.06593 0.04703 0.02025 20 1PX 0.14292 0.28032 0.25588 0.04276 0.14707 21 1PY 0.00415 0.18425 0.02899 -0.38721 -0.00494 22 1PZ -0.20128 0.27974 -0.20203 0.19803 -0.13796 23 11 H 1S 0.12699 0.04977 0.27361 -0.22216 0.16222 24 12 C 1S 0.06365 0.02422 -0.06522 0.04690 -0.02037 25 1PX -0.14282 0.28898 -0.24628 0.04158 -0.14745 26 1PY 0.00399 -0.18473 0.02182 0.38730 -0.00583 27 1PZ 0.20138 0.27281 0.21116 0.19852 0.13720 28 13 H 1S -0.12700 0.05892 -0.27144 -0.22287 -0.16174 29 14 C 1S 0.05076 -0.00790 0.05253 0.00579 0.01049 30 1PX 0.08720 0.31084 0.11922 0.07442 0.10590 31 1PY 0.48474 0.04647 -0.01045 -0.32998 -0.05656 32 1PZ 0.11756 0.23128 -0.29067 -0.03785 -0.23688 33 15 H 1S 0.18668 0.09450 -0.19876 -0.15890 -0.18444 34 16 H 1S -0.34731 -0.08560 0.05218 0.26985 0.06231 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32534 0.01732 0.03067 0.09825 1 1 C 1S 0.02569 0.07505 0.04533 -0.07002 -0.05842 2 1PX -0.21745 0.47764 0.21410 -0.48727 -0.34851 3 1PY -0.02295 -0.09960 -0.04199 0.06993 0.05605 4 1PZ -0.10869 0.18599 0.09085 -0.19700 -0.14648 5 2 H 1S 0.05223 0.01013 0.04858 0.04306 -0.00079 6 3 H 1S 0.07560 0.02334 0.04270 0.03119 0.00187 7 4 C 1S -0.02557 0.07506 0.04531 0.07000 0.05840 8 1PX 0.21839 0.47725 0.21398 0.48731 0.34856 9 1PY -0.02257 0.10017 0.04222 0.07045 0.05643 10 1PZ 0.10894 0.18546 0.09069 0.19681 0.14630 11 5 H 1S -0.07563 0.02363 0.04277 -0.03128 -0.00194 12 6 H 1S -0.05216 0.01010 0.04856 -0.04292 0.00092 13 7 C 1S 0.05740 -0.04455 -0.08118 -0.01823 -0.04918 14 1PX -0.46772 0.03574 0.47958 -0.03026 0.34785 15 1PY -0.16025 0.03846 0.14495 0.00640 0.09841 16 1PZ -0.26475 -0.04223 0.28389 -0.02161 0.18011 17 8 H 1S 0.00652 -0.09707 0.01195 -0.07274 0.01723 18 9 H 1S -0.04126 0.00876 0.00707 -0.00186 -0.02130 19 10 C 1S 0.00048 0.00638 -0.00426 0.01678 -0.05368 20 1PX -0.20632 0.34185 -0.22892 0.34351 -0.30366 21 1PY -0.03542 0.02210 -0.04752 0.00952 -0.00312 22 1PZ -0.25389 0.29687 -0.20914 0.29250 -0.29859 23 11 H 1S 0.05365 -0.00671 -0.03350 -0.01099 0.00104 24 12 C 1S -0.00044 0.00639 -0.00427 -0.01679 0.05369 25 1PX 0.20698 0.34148 -0.22896 -0.34355 0.30364 26 1PY -0.03515 -0.02157 0.04719 0.00906 -0.00269 27 1PZ 0.25448 0.29642 -0.20913 -0.29254 0.29858 28 13 H 1S -0.05370 -0.00662 -0.03352 0.01098 -0.00104 29 14 C 1S -0.05755 -0.04443 -0.08125 0.01820 0.04922 30 1PX 0.46803 0.03492 0.47981 0.03035 -0.34794 31 1PY -0.15975 -0.03812 -0.14434 0.00641 0.09795 32 1PZ 0.26462 -0.04271 0.28385 0.02163 -0.18005 33 15 H 1S -0.00671 -0.09705 0.01199 0.07274 -0.01729 34 16 H 1S 0.04131 0.00869 0.00709 0.00186 0.02128 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.01087 0.00313 0.20538 -0.02308 0.01621 2 1PX 0.00021 0.01143 0.06606 0.17282 0.00064 3 1PY 0.02355 -0.00181 0.62729 0.02733 -0.01635 4 1PZ 0.00049 -0.00456 0.02976 -0.39895 -0.04802 5 2 H 1S 0.00907 0.00540 0.16169 0.41390 0.02821 6 3 H 1S 0.00326 -0.00750 0.16997 -0.36407 -0.06371 7 4 C 1S -0.01088 0.00311 -0.20484 -0.02692 0.01641 8 1PX -0.00023 0.01140 -0.07008 0.17128 0.00052 9 1PY 0.02354 0.00194 0.62766 -0.01539 0.01619 10 1PZ -0.00051 -0.00456 -0.02211 -0.39966 -0.04794 11 5 H 1S -0.00329 -0.00754 -0.16335 -0.36713 -0.06371 12 6 H 1S -0.00903 0.00535 -0.16933 0.41096 0.02811 13 7 C 1S -0.03952 -0.14395 0.02949 -0.01863 0.14573 14 1PX -0.13009 -0.22044 0.00114 -0.00927 0.10959 15 1PY 0.22577 0.08904 0.00151 0.04024 -0.40390 16 1PZ 0.02690 0.31187 0.00578 -0.01838 0.07984 17 8 H 1S 0.07526 -0.20598 -0.02006 0.03875 -0.28621 18 9 H 1S -0.24690 0.04556 -0.02634 -0.02858 0.29793 19 10 C 1S -0.14354 0.07215 0.00595 0.02438 -0.24215 20 1PX -0.05747 -0.29673 -0.00656 -0.00130 0.07257 21 1PY 0.56924 0.06212 -0.03715 0.01696 -0.15062 22 1PZ 0.04727 0.29513 -0.00641 0.00459 -0.06982 23 11 H 1S -0.11074 0.31071 0.01470 -0.02078 0.16604 24 12 C 1S 0.14353 0.07211 -0.00645 0.02414 -0.24182 25 1PX 0.05678 -0.29666 0.00673 -0.00117 0.07226 26 1PY 0.56931 -0.06241 -0.03678 -0.01773 0.15078 27 1PZ -0.04737 0.29510 0.00623 0.00468 -0.06976 28 13 H 1S 0.11069 0.31074 -0.01437 -0.02099 0.16593 29 14 C 1S 0.03954 -0.14392 -0.02899 -0.01909 0.14556 30 1PX 0.12985 -0.22026 -0.00093 -0.00922 0.10901 31 1PY 0.22591 -0.08922 0.00235 -0.04018 0.40394 32 1PZ -0.02699 0.31189 -0.00542 -0.01841 0.07994 33 15 H 1S -0.07521 -0.20601 0.01922 0.03901 -0.28621 34 16 H 1S 0.24687 0.04561 0.02685 -0.02812 0.29797 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23494 0.23824 1 1 C 1S -0.00718 0.08921 0.09899 -0.47071 -0.02655 2 1PX 0.01923 -0.03857 -0.02235 0.13181 -0.00499 3 1PY -0.00760 0.02394 -0.06809 -0.03106 -0.04026 4 1PZ 0.00272 0.01466 -0.01964 -0.06232 0.02912 5 2 H 1S 0.00319 -0.07185 -0.07805 0.40756 -0.02342 6 3 H 1S 0.00442 -0.03594 -0.10351 0.25298 0.01870 7 4 C 1S 0.00715 -0.08940 0.09958 0.47085 0.02654 8 1PX -0.01921 0.03852 -0.02255 -0.13170 0.00502 9 1PY -0.00764 0.02386 0.06786 -0.03114 -0.04024 10 1PZ -0.00272 -0.01454 -0.01961 0.06235 -0.02912 11 5 H 1S -0.00439 0.03623 -0.10383 -0.25316 -0.01866 12 6 H 1S -0.00317 0.07191 -0.07838 -0.40768 0.02341 13 7 C 1S 0.21344 -0.16694 0.39953 0.00802 0.18660 14 1PX 0.23213 0.01956 -0.04620 0.01073 -0.05110 15 1PY -0.03856 0.11574 0.14301 0.01557 0.36969 16 1PZ -0.34123 -0.15135 0.14463 0.01107 -0.00790 17 8 H 1S 0.20131 0.31437 -0.32084 0.00343 -0.02460 18 9 H 1S -0.14856 -0.00127 -0.38472 -0.00010 -0.43424 19 10 C 1S -0.35229 0.34000 -0.00577 0.07415 0.15121 20 1PX 0.24863 0.13171 0.05843 0.04258 -0.07847 21 1PY -0.03106 -0.05524 -0.03311 0.00472 -0.28450 22 1PZ -0.17384 -0.15566 -0.08062 -0.07042 0.10170 23 11 H 1S 0.04836 -0.39965 -0.05227 -0.11454 0.11043 24 12 C 1S 0.35245 -0.34009 -0.00641 -0.07398 -0.15139 25 1PX -0.24864 -0.13166 0.05821 -0.04266 0.07880 26 1PY -0.03146 -0.05537 0.03300 0.00450 -0.28429 27 1PZ 0.17386 0.15571 -0.08040 0.07050 -0.10157 28 13 H 1S -0.04848 0.39974 -0.05165 0.11442 -0.11019 29 14 C 1S -0.21345 0.16657 0.39959 -0.00869 -0.18674 30 1PX -0.23216 -0.01955 -0.04589 -0.01073 0.05073 31 1PY -0.03907 0.11604 -0.14274 0.01569 0.36981 32 1PZ 0.34127 0.15123 0.14475 -0.01123 0.00763 33 15 H 1S -0.20124 -0.31414 -0.32106 -0.00289 0.02485 34 16 H 1S 0.14831 0.00180 -0.38451 0.00065 0.43438 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24445 0.24461 0.24927 1 1 C 1S -0.04529 0.10216 -0.36092 -0.06467 2 1PX 0.00379 0.16478 0.04957 -0.01035 3 1PY 0.03334 0.00954 0.27285 0.01611 4 1PZ 0.00747 -0.45044 0.05427 -0.00125 5 2 H 1S 0.04104 0.27605 0.32744 0.05596 6 3 H 1S 0.04582 -0.42070 0.38068 0.05650 7 4 C 1S -0.04513 -0.11289 -0.35732 0.06495 8 1PX 0.00378 -0.16303 0.05470 0.01028 9 1PY -0.03328 0.00094 -0.27291 0.01634 10 1PZ 0.00745 0.45188 0.04065 0.00125 11 5 H 1S 0.04570 0.43182 0.36770 -0.05676 12 6 H 1S 0.04088 -0.26612 0.33517 -0.05626 13 7 C 1S 0.09246 0.00043 0.10170 -0.31162 14 1PX 0.12660 -0.00537 -0.04622 0.02362 15 1PY 0.14322 0.02418 -0.01171 0.08975 16 1PZ -0.22858 -0.00950 0.05714 -0.17357 17 8 H 1S 0.17186 0.01394 -0.12868 0.38441 18 9 H 1S -0.19912 -0.02532 -0.06125 0.10411 19 10 C 1S -0.29822 0.01294 0.01747 -0.06278 20 1PX -0.06789 -0.00965 0.03863 -0.19801 21 1PY -0.24341 -0.02342 0.01538 -0.05229 22 1PZ 0.12815 0.01348 -0.02882 0.26125 23 11 H 1S 0.39633 0.01004 -0.05151 0.28382 24 12 C 1S -0.29817 -0.01241 0.01786 0.06269 25 1PX -0.06831 0.01084 0.03853 0.19805 26 1PY 0.24347 -0.02385 -0.01469 -0.05198 27 1PZ 0.12828 -0.01433 -0.02862 -0.26123 28 13 H 1S 0.39648 -0.01158 -0.05143 -0.28371 29 14 C 1S 0.09247 0.00267 0.10185 0.31165 30 1PX 0.12672 0.00394 -0.04633 -0.02359 31 1PY -0.14330 0.02446 0.01103 0.08968 32 1PZ -0.22860 0.01119 0.05691 0.17353 33 15 H 1S 0.17193 -0.01778 -0.12839 -0.38435 34 16 H 1S -0.19931 0.02337 -0.06201 -0.10417 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX -0.01109 1.02284 3 1PY -0.05839 0.00968 1.02276 4 1PZ 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0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07118 17 8 H 1S 0.00000 0.85078 18 9 H 1S 0.00000 0.00000 0.86532 19 10 C 1S 0.00000 0.00000 0.00000 1.10057 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00954 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.99310 22 1PZ 0.00000 1.05067 23 11 H 1S 0.00000 0.00000 0.86249 24 12 C 1S 0.00000 0.00000 0.00000 1.10058 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00959 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.99304 27 1PZ 0.00000 1.05068 28 13 H 1S 0.00000 0.00000 0.86249 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98521 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08815 32 1PZ 0.00000 1.07115 33 15 H 1S 0.00000 0.00000 0.85079 34 16 H 1S 0.00000 0.00000 0.00000 0.86533 Gross orbital populations: 1 1 1 C 1S 1.11902 2 1PX 1.02284 3 1PY 1.02276 4 1PZ 1.11573 5 2 H 1S 0.86254 6 3 H 1S 0.85613 7 4 C 1S 1.11902 8 1PX 1.02288 9 1PY 1.02275 10 1PZ 1.11571 11 5 H 1S 0.85612 12 6 H 1S 0.86254 13 7 C 1S 1.12398 14 1PX 0.98519 15 1PY 1.08814 16 1PZ 1.07118 17 8 H 1S 0.85078 18 9 H 1S 0.86532 19 10 C 1S 1.10057 20 1PX 1.00954 21 1PY 0.99310 22 1PZ 1.05067 23 11 H 1S 0.86249 24 12 C 1S 1.10058 25 1PX 1.00959 26 1PY 0.99304 27 1PZ 1.05068 28 13 H 1S 0.86249 29 14 C 1S 1.12398 30 1PX 0.98521 31 1PY 1.08815 32 1PZ 1.07115 33 15 H 1S 0.85079 34 16 H 1S 0.86533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280352 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862536 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280363 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856120 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268490 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850778 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865325 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153886 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862494 0.000000 0.000000 0.000000 14 C 0.000000 4.268487 0.000000 0.000000 15 H 0.000000 0.000000 0.850788 0.000000 16 H 0.000000 0.000000 0.000000 0.865329 Mulliken charges: 1 1 C -0.280352 2 H 0.137464 3 H 0.143869 4 C -0.280363 5 H 0.143880 6 H 0.137457 7 C -0.268490 8 H 0.149222 9 H 0.134675 10 C -0.153886 11 H 0.137506 12 C -0.153885 13 H 0.137506 14 C -0.268487 15 H 0.149212 16 H 0.134671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000981 4 C 0.000975 7 C 0.015407 10 C -0.016381 12 C -0.016379 14 C 0.015396 APT charges: 1 1 C -0.280352 2 H 0.137464 3 H 0.143869 4 C -0.280363 5 H 0.143880 6 H 0.137457 7 C -0.268490 8 H 0.149222 9 H 0.134675 10 C -0.153886 11 H 0.137506 12 C -0.153885 13 H 0.137506 14 C -0.268487 15 H 0.149212 16 H 0.134671 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000981 4 C 0.000975 7 C 0.015407 10 C -0.016381 12 C -0.016379 14 C 0.015396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0002 Z= 0.1479 Tot= 0.5518 N-N= 1.440484162160D+02 E-N=-2.461465930308D+02 KE=-2.102705702835D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057680 -1.075227 2 O -0.952658 -0.971415 3 O -0.926221 -0.941264 4 O -0.805962 -0.818322 5 O -0.751864 -0.777572 6 O -0.656487 -0.680196 7 O -0.619275 -0.613100 8 O -0.588283 -0.586499 9 O -0.530484 -0.499581 10 O -0.512336 -0.489800 11 O -0.501757 -0.505149 12 O -0.462264 -0.453805 13 O -0.461071 -0.480609 14 O -0.440242 -0.447723 15 O -0.429253 -0.457690 16 O -0.327558 -0.360852 17 O -0.325336 -0.354723 18 V 0.017317 -0.260064 19 V 0.030665 -0.254555 20 V 0.098253 -0.218322 21 V 0.184932 -0.168050 22 V 0.193653 -0.188142 23 V 0.209686 -0.151720 24 V 0.210097 -0.237050 25 V 0.216286 -0.211600 26 V 0.218218 -0.178897 27 V 0.224910 -0.243691 28 V 0.228998 -0.244546 29 V 0.234938 -0.245876 30 V 0.238245 -0.189033 31 V 0.239721 -0.207093 32 V 0.244454 -0.201747 33 V 0.244608 -0.228602 34 V 0.249275 -0.209639 Total kinetic energy from orbitals=-2.102705702835D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.473 -0.006 60.148 -7.649 -0.004 24.970 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017033 -0.000078095 -0.000014829 2 1 0.000014423 -0.000003784 -0.000011814 3 1 0.000021215 -0.000003270 -0.000001612 4 6 0.000016019 0.000083997 -0.000007207 5 1 0.000012599 0.000003968 0.000002072 6 1 0.000049106 0.000006231 -0.000030919 7 6 -0.000051690 0.000020608 -0.000027223 8 1 -0.000046618 -0.000011654 0.000028427 9 1 -0.000018247 -0.000002915 0.000002580 10 6 0.000034221 -0.000008639 0.000028208 11 1 -0.000005027 -0.000003586 0.000007383 12 6 0.000041226 -0.000002985 0.000016377 13 1 -0.000003163 0.000003546 0.000005803 14 6 -0.000058470 -0.000013678 -0.000001446 15 1 -0.000016371 0.000008980 0.000009127 16 1 -0.000006257 0.000001275 -0.000004926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083997 RMS 0.000026598 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093225 RMS 0.000019230 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10184 0.00172 0.00751 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03031 0.03067 0.03218 0.04149 0.04157 Eigenvalues --- 0.04303 0.04756 0.04797 0.05106 0.06053 Eigenvalues --- 0.06091 0.06243 0.07168 0.08997 0.10732 Eigenvalues --- 0.11015 0.12589 0.13264 0.25789 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40483 0.56157 Eigenvalues --- 0.56697 0.64378 Eigenvectors required to have negative eigenvalues: R4 R7 R3 R12 D1 1 -0.59265 -0.59249 0.16017 -0.15733 0.15633 D5 D31 D39 R10 R14 1 -0.15625 0.13985 -0.13981 0.13634 0.13633 RFO step: Lambda0=6.277032041D-08 Lambda=-3.41604544D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037744 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61119 -0.00007 0.00000 -0.00004 -0.00004 2.61114 R4 3.99631 0.00006 0.00000 -0.00005 -0.00005 3.99626 R5 2.04719 -0.00001 0.00000 0.00000 0.00000 2.04720 R6 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 3.99601 0.00009 0.00000 0.00025 0.00025 3.99626 R8 2.05140 0.00001 0.00000 0.00001 0.00001 2.05141 R9 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R10 2.60739 -0.00006 0.00000 -0.00001 -0.00001 2.60738 R11 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R12 2.66672 -0.00002 0.00000 -0.00012 -0.00012 2.66661 R13 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R14 2.60738 -0.00004 0.00000 0.00000 0.00000 2.60738 R15 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R16 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 A1 1.99339 0.00000 0.00000 -0.00014 -0.00014 1.99325 A2 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A3 1.56358 0.00001 0.00000 0.00043 0.00043 1.56401 A4 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A5 1.57203 0.00000 0.00000 0.00006 0.00006 1.57209 A6 1.91785 0.00000 0.00000 0.00005 0.00005 1.91790 A7 2.10580 0.00000 0.00000 -0.00006 -0.00006 2.10574 A8 2.11015 -0.00001 0.00000 -0.00002 -0.00002 2.11013 A9 1.91793 -0.00001 0.00000 -0.00003 -0.00003 1.91790 A10 1.99348 0.00000 0.00000 -0.00023 -0.00023 1.99325 A11 1.57204 0.00000 0.00000 0.00005 0.00005 1.57209 A12 1.56325 0.00003 0.00000 0.00075 0.00075 1.56401 A13 1.52450 0.00004 0.00000 0.00087 0.00087 1.52537 A14 1.78121 0.00001 0.00000 0.00013 0.00013 1.78134 A15 1.74424 -0.00002 0.00000 -0.00023 -0.00023 1.74401 A16 1.97868 0.00000 0.00000 -0.00006 -0.00006 1.97862 A17 2.12530 -0.00001 0.00000 -0.00009 -0.00009 2.12521 A18 2.11125 0.00000 0.00000 -0.00012 -0.00012 2.11113 A19 2.09690 -0.00001 0.00000 -0.00005 -0.00005 2.09686 A20 2.10682 0.00001 0.00000 0.00002 0.00002 2.10684 A21 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A22 2.06542 0.00000 0.00000 0.00003 0.00003 2.06545 A23 2.10677 0.00001 0.00000 0.00007 0.00007 2.10684 A24 2.09694 -0.00001 0.00000 -0.00008 -0.00008 2.09686 A25 1.74410 -0.00002 0.00000 -0.00009 -0.00009 1.74401 A26 1.52495 0.00002 0.00000 0.00042 0.00042 1.52537 A27 1.78136 0.00000 0.00000 -0.00002 -0.00002 1.78134 A28 2.12517 0.00000 0.00000 0.00003 0.00003 2.12521 A29 2.11125 0.00000 0.00000 -0.00013 -0.00013 2.11113 A30 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 -2.71446 0.00002 0.00000 0.00017 0.00017 -2.71429 D2 0.00076 -0.00001 0.00000 -0.00076 -0.00076 0.00000 D3 1.78027 0.00002 0.00000 0.00016 0.00016 1.78043 D4 0.00047 0.00000 0.00000 -0.00047 -0.00047 0.00000 D5 2.71569 -0.00003 0.00000 -0.00140 -0.00140 2.71429 D6 -1.78799 0.00000 0.00000 -0.00048 -0.00048 -1.78847 D7 1.78885 0.00000 0.00000 -0.00038 -0.00038 1.78847 D8 -1.77912 -0.00003 0.00000 -0.00131 -0.00131 -1.78043 D9 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D10 -3.05461 0.00000 0.00000 0.00017 0.00017 -3.05445 D11 -0.92881 0.00000 0.00000 0.00027 0.00027 -0.92854 D12 1.04936 0.00000 0.00000 0.00035 0.00035 1.04971 D13 1.23518 0.00000 0.00000 0.00031 0.00031 1.23549 D14 -2.92220 0.00000 0.00000 0.00041 0.00041 -2.92179 D15 -0.94403 0.00000 0.00000 0.00049 0.00049 -0.94354 D16 -0.90912 0.00000 0.00000 0.00030 0.00030 -0.90882 D17 1.21668 0.00000 0.00000 0.00040 0.00040 1.21709 D18 -3.08833 0.00001 0.00000 0.00048 0.00048 -3.08785 D19 -1.21741 0.00000 0.00000 0.00032 0.00032 -1.21709 D20 3.08766 -0.00001 0.00000 0.00020 0.00020 3.08785 D21 0.90845 0.00000 0.00000 0.00037 0.00037 0.90882 D22 2.92141 0.00000 0.00000 0.00038 0.00038 2.92179 D23 0.94329 0.00000 0.00000 0.00025 0.00025 0.94354 D24 -1.23592 0.00000 0.00000 0.00042 0.00042 -1.23549 D25 0.92793 0.00001 0.00000 0.00061 0.00061 0.92854 D26 -1.05019 0.00000 0.00000 0.00048 0.00048 -1.04971 D27 3.05379 0.00000 0.00000 0.00066 0.00066 3.05445 D28 1.91872 -0.00001 0.00000 -0.00001 -0.00001 1.91871 D29 -1.04060 -0.00001 0.00000 -0.00009 -0.00009 -1.04069 D30 -2.74040 0.00003 0.00000 0.00087 0.00087 -2.73953 D31 0.58346 0.00003 0.00000 0.00079 0.00079 0.58425 D32 -0.01224 -0.00001 0.00000 0.00005 0.00005 -0.01219 D33 -2.97156 -0.00001 0.00000 -0.00003 -0.00003 -2.97159 D34 2.96253 0.00001 0.00000 0.00008 0.00008 2.96261 D35 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 -2.96249 0.00000 0.00000 -0.00012 -0.00012 -2.96261 D38 1.04060 0.00001 0.00000 0.00009 0.00009 1.04069 D39 -0.58389 -0.00001 0.00000 -0.00036 -0.00036 -0.58425 D40 2.97164 0.00000 0.00000 -0.00005 -0.00005 2.97159 D41 -1.91866 0.00001 0.00000 -0.00006 -0.00006 -1.91872 D42 2.74004 -0.00001 0.00000 -0.00051 -0.00051 2.73953 D43 0.01238 0.00000 0.00000 -0.00019 -0.00019 0.01219 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001605 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-1.394171D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1148 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1146 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4112 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2127 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9047 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.5865 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6514 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.0706 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8846 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6536 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9029 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.8893 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2179 -DE/DX = 0.0 ! ! A11 A(5,4,7) 90.0712 -DE/DX = 0.0 ! ! A12 A(6,4,7) 89.5677 -DE/DX = 0.0 ! ! A13 A(4,7,8) 87.3473 -DE/DX = 0.0 ! ! A14 A(4,7,9) 102.056 -DE/DX = 0.0 ! ! A15 A(4,7,10) 99.9378 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3701 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.7706 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9656 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1438 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7118 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3395 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3399 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.709 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1457 -DE/DX = 0.0 ! ! A25 A(1,14,12) 99.9294 -DE/DX = 0.0 ! ! A26 A(1,14,15) 87.3733 -DE/DX = 0.0 ! ! A27 A(1,14,16) 102.0646 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.7634 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.9659 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3672 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5269 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0437 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 102.0018 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0272 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.5977 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -102.4442 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 102.4935 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -101.936 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 0.0221 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -175.0164 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -53.2169 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 60.1241 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 70.7708 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -167.4297 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -54.0887 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -52.0888 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 69.7108 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -176.9483 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -69.7522 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 176.9097 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) 52.0505 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 167.3844 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 54.0464 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -70.8129 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) 53.1664 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -60.1716 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 174.9691 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) 109.9346 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) -59.622 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -157.0135 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 33.4299 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -0.7012 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -170.2579 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 169.7406 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 0.0029 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.0006 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -169.7382 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 59.6219 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -33.4542 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 170.2626 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -109.9311 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 156.9928 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 0.7096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319489 -0.974441 0.000000 2 1 0 0.846387 -0.417774 0.764819 3 1 0 0.155171 -0.422469 -0.917567 4 6 0 0.320411 -2.356221 0.000322 5 1 0 0.157269 -2.908875 -0.917043 6 1 0 0.847482 -2.911802 0.765822 7 6 0 -1.515199 -3.076663 0.763886 8 1 0 -1.199127 -2.706232 1.734097 9 1 0 -1.400710 -4.146983 0.655059 10 6 0 -2.396413 -2.372515 -0.030728 11 1 0 -2.982346 -2.890113 -0.789766 12 6 0 -2.397334 -0.961347 -0.030649 13 1 0 -2.983932 -0.444423 -0.789631 14 6 0 -1.516978 -0.256201 0.764018 15 1 0 -1.200762 -0.626302 1.734323 16 1 0 -1.403903 0.814286 0.655397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083329 1.818852 0.000000 4 C 1.381780 2.149112 2.146910 0.000000 5 H 2.146932 3.083687 2.486407 1.083328 0.000000 6 H 2.149099 2.494028 3.083808 1.082804 1.818911 7 C 2.892912 3.556231 3.558394 2.114599 2.377146 8 H 2.883121 3.218799 3.752468 2.331840 2.984865 9 H 3.667862 4.355283 4.331965 2.568612 2.536083 10 C 3.054780 3.869064 3.331628 2.717050 2.755817 11 H 3.898159 4.815433 3.993697 3.437657 3.142250 12 C 2.717027 3.383780 2.755412 3.054958 3.332350 13 H 3.437590 4.133808 3.141786 3.898420 3.994609 14 C 2.114758 2.368882 2.377279 2.892977 3.558897 15 H 2.332432 2.274696 2.985402 2.883287 3.752883 16 H 2.568885 2.567830 2.536630 3.668037 4.332638 6 7 8 9 10 6 H 0.000000 7 C 2.368427 0.000000 8 H 2.273417 1.085555 0.000000 9 H 2.567549 1.081913 1.811276 0.000000 10 C 3.383516 1.379773 2.158580 2.147199 0.000000 11 H 4.133752 2.145030 3.095734 2.483710 1.089662 12 C 3.868782 2.425698 2.755840 3.407599 1.411168 13 H 4.815301 3.391059 3.830210 4.278162 2.153753 14 C 3.555684 2.820463 2.654192 3.894044 2.425657 15 H 3.218199 2.654221 2.079931 3.687816 2.755766 16 H 4.354843 3.894052 3.687760 4.961270 3.407572 11 12 13 14 15 11 H 0.000000 12 C 2.153749 0.000000 13 H 2.445691 1.089661 0.000000 14 C 3.391024 1.379766 2.145042 0.000000 15 H 3.830131 2.158510 3.095661 1.085569 0.000000 16 H 4.278148 2.147193 2.483736 1.081909 1.811254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456023 -0.691758 -0.254274 2 1 0 -1.982920 -1.248425 0.510545 3 1 0 -1.291704 -1.243729 -1.171841 4 6 0 -1.456947 0.690022 -0.253952 5 1 0 -1.293806 1.242677 -1.171317 6 1 0 -1.984019 1.245603 0.511548 7 6 0 0.378661 1.410468 0.509612 8 1 0 0.062590 1.040036 1.479823 9 1 0 0.264171 2.480787 0.400785 10 6 0 1.259877 0.706321 -0.285002 11 1 0 1.845809 1.223920 -1.044040 12 6 0 1.260800 -0.704847 -0.284923 13 1 0 1.847399 -1.221770 -1.043905 14 6 0 0.380445 -1.409994 0.509744 15 1 0 0.064229 -1.039894 1.480049 16 1 0 0.267372 -2.480482 0.401123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993365 3.8662020 2.4556317 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C6H10|ZX2015|17-Nov-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,0.31948882,-0.97 444088,0.|H,0.84638682,-0.41777388,0.764819|H,0.15517082,-0.42246888,- 0.917567|C,0.32041082,-2.35622088,0.000322|H,0.15726882,-2.90887488,-0 .917043|H,0.84748182,-2.91180188,0.765822|C,-1.51519918,-3.07666288,0. 763886|H,-1.19912718,-2.70623188,1.734097|H,-1.40071018,-4.14698288,0. 655059|C,-2.39641318,-2.37251488,-0.030728|H,-2.98234618,-2.89011288,- 0.789766|C,-2.39733418,-0.96134688,-0.030649|H,-2.98393218,-0.44442288 ,-0.789631|C,-1.51697818,-0.25620088,0.764018|H,-1.20076218,-0.6263018 8,1.734323|H,-1.40390318,0.81428612,0.655397||Version=EM64W-G09RevD.01 |State=1-A|HF=0.1128603|RMSD=9.577e-009|RMSF=2.660e-005|Dipole=0.20916 4,0.0000949,0.0582042|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 16:49:47 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_ts_PM6_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.31948882,-0.97444088,0. H,0,0.84638682,-0.41777388,0.764819 H,0,0.15517082,-0.42246888,-0.917567 C,0,0.32041082,-2.35622088,0.000322 H,0,0.15726882,-2.90887488,-0.917043 H,0,0.84748182,-2.91180188,0.765822 C,0,-1.51519918,-3.07666288,0.763886 H,0,-1.19912718,-2.70623188,1.734097 H,0,-1.40071018,-4.14698288,0.655059 C,0,-2.39641318,-2.37251488,-0.030728 H,0,-2.98234618,-2.89011288,-0.789766 C,0,-2.39733418,-0.96134688,-0.030649 H,0,-2.98393218,-0.44442288,-0.789631 C,0,-1.51697818,-0.25620088,0.764018 H,0,-1.20076218,-0.62630188,1.734323 H,0,-1.40390318,0.81428612,0.655397 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,7) 2.1146 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4112 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2127 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9047 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 89.5865 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6514 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.0706 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8846 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6536 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9029 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 109.8893 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2179 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 90.0712 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 89.5677 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 87.3473 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 102.056 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 99.9378 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3701 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.7706 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9656 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 120.1438 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7118 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.3395 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 118.3399 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 120.709 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.1457 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 99.9294 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 87.3733 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 102.0646 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.7634 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.9659 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3672 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5269 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0437 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 102.0018 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0272 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.5977 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -102.4442 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 102.4935 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -101.936 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) 0.0221 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -175.0164 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -53.2169 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 60.1241 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 70.7708 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -167.4297 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -54.0887 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -52.0888 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 69.7108 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -176.9483 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) -69.7522 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) 176.9097 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) 52.0505 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) 167.3844 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) 54.0464 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) -70.8129 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) 53.1664 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -60.1716 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) 174.9691 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) 109.9346 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) -59.622 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -157.0135 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) 33.4299 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -0.7012 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -170.2579 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 169.7406 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) 0.0029 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -0.0006 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -169.7382 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,1) 59.6219 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) -33.4542 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) 170.2626 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -109.9311 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 156.9928 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 0.7096 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319489 -0.974441 0.000000 2 1 0 0.846387 -0.417774 0.764819 3 1 0 0.155171 -0.422469 -0.917567 4 6 0 0.320411 -2.356221 0.000322 5 1 0 0.157269 -2.908875 -0.917043 6 1 0 0.847482 -2.911802 0.765822 7 6 0 -1.515199 -3.076663 0.763886 8 1 0 -1.199127 -2.706232 1.734097 9 1 0 -1.400710 -4.146983 0.655059 10 6 0 -2.396413 -2.372515 -0.030728 11 1 0 -2.982346 -2.890113 -0.789766 12 6 0 -2.397334 -0.961347 -0.030649 13 1 0 -2.983932 -0.444423 -0.789631 14 6 0 -1.516978 -0.256201 0.764018 15 1 0 -1.200762 -0.626302 1.734323 16 1 0 -1.403903 0.814286 0.655397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083329 1.818852 0.000000 4 C 1.381780 2.149112 2.146910 0.000000 5 H 2.146932 3.083687 2.486407 1.083328 0.000000 6 H 2.149099 2.494028 3.083808 1.082804 1.818911 7 C 2.892912 3.556231 3.558394 2.114599 2.377146 8 H 2.883121 3.218799 3.752468 2.331840 2.984865 9 H 3.667862 4.355283 4.331965 2.568612 2.536083 10 C 3.054780 3.869064 3.331628 2.717050 2.755817 11 H 3.898159 4.815433 3.993697 3.437657 3.142250 12 C 2.717027 3.383780 2.755412 3.054958 3.332350 13 H 3.437590 4.133808 3.141786 3.898420 3.994609 14 C 2.114758 2.368882 2.377279 2.892977 3.558897 15 H 2.332432 2.274696 2.985402 2.883287 3.752883 16 H 2.568885 2.567830 2.536630 3.668037 4.332638 6 7 8 9 10 6 H 0.000000 7 C 2.368427 0.000000 8 H 2.273417 1.085555 0.000000 9 H 2.567549 1.081913 1.811276 0.000000 10 C 3.383516 1.379773 2.158580 2.147199 0.000000 11 H 4.133752 2.145030 3.095734 2.483710 1.089662 12 C 3.868782 2.425698 2.755840 3.407599 1.411168 13 H 4.815301 3.391059 3.830210 4.278162 2.153753 14 C 3.555684 2.820463 2.654192 3.894044 2.425657 15 H 3.218199 2.654221 2.079931 3.687816 2.755766 16 H 4.354843 3.894052 3.687760 4.961270 3.407572 11 12 13 14 15 11 H 0.000000 12 C 2.153749 0.000000 13 H 2.445691 1.089661 0.000000 14 C 3.391024 1.379766 2.145042 0.000000 15 H 3.830131 2.158510 3.095661 1.085569 0.000000 16 H 4.278148 2.147193 2.483736 1.081909 1.811254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456023 -0.691758 -0.254274 2 1 0 -1.982920 -1.248425 0.510545 3 1 0 -1.291704 -1.243729 -1.171841 4 6 0 -1.456947 0.690022 -0.253952 5 1 0 -1.293806 1.242677 -1.171317 6 1 0 -1.984019 1.245603 0.511548 7 6 0 0.378661 1.410468 0.509612 8 1 0 0.062590 1.040036 1.479823 9 1 0 0.264171 2.480787 0.400785 10 6 0 1.259877 0.706321 -0.285002 11 1 0 1.845809 1.223920 -1.044040 12 6 0 1.260800 -0.704847 -0.284923 13 1 0 1.847399 -1.221770 -1.043905 14 6 0 0.380445 -1.409994 0.509744 15 1 0 0.064229 -1.039894 1.480049 16 1 0 0.267372 -2.480482 0.401123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993365 3.8662020 2.4556317 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.751484496413 -1.307232326112 -0.480508222713 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.747175555954 -2.359182264258 0.964790228514 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.440966632978 -2.350307689969 -2.214458561287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.753231441919 1.303953446701 -0.479899730899 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.444939588159 2.348318698176 -2.213468344793 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.749253141297 2.353847619824 0.966685623825 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.715566337091 2.665397656073 0.963027114032 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.118278056827 1.965383458607 2.796460195145 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 18 - 18 0.499209904774 4.688008947989 0.757373888169 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 C10 Shell 10 SP 6 bf 19 - 22 2.380821814868 1.334753724138 -0.538575727325 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 H11 Shell 11 S 6 bf 23 - 23 3.488072987236 2.312874149298 -1.972949671778 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 C12 Shell 12 SP 6 bf 24 - 27 2.382566968865 -1.331967320272 -0.538426438960 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.491078266560 -2.308810151332 -1.972694558750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.718937586075 -2.664503086184 0.963276557882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.121374710335 -1.965114611496 2.796887273251 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.505260381247 -4.687430722901 0.758012615601 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0484162160 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\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_1_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860319138 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.68D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.44D-06 Max=1.10D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.07D-08 Max=1.85D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.43D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50176 -0.46226 -0.46107 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23824 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 1 1 C 1S 0.27709 0.50604 -0.11968 -0.12833 -0.40891 2 1PX 0.04590 -0.04492 -0.03285 0.05744 0.03669 3 1PY 0.06290 0.14400 0.08509 -0.08308 0.27843 4 1PZ 0.01261 -0.00504 -0.01092 0.06223 0.00321 5 2 H 1S 0.11325 0.21061 -0.07950 -0.01916 -0.28966 6 3 H 1S 0.11893 0.19654 -0.08221 -0.05960 -0.27188 7 4 C 1S 0.27713 0.50617 0.11914 -0.12801 0.40896 8 1PX 0.04599 -0.04468 0.03281 0.05733 -0.03709 9 1PY -0.06282 -0.14397 0.08531 0.08335 0.27835 10 1PZ 0.01259 -0.00508 0.01097 0.06227 -0.00307 11 5 H 1S 0.11894 0.19663 0.08200 -0.05939 0.27190 12 6 H 1S 0.11329 0.21069 0.07929 -0.01890 0.28967 13 7 C 1S 0.34941 -0.08908 0.47062 0.36859 -0.04152 14 1PX 0.04147 -0.11791 0.05602 -0.05866 -0.16490 15 1PY -0.09843 0.03978 0.01114 0.08489 0.02295 16 1PZ -0.05781 0.03549 -0.05756 0.12103 0.05073 17 8 H 1S 0.16161 -0.00757 0.17525 0.23628 0.03400 18 9 H 1S 0.12147 -0.01616 0.22682 0.21648 0.00727 19 10 C 1S 0.42068 -0.30403 0.28793 -0.26968 -0.18323 20 1PX -0.08917 -0.01592 -0.08325 -0.15004 -0.01585 21 1PY -0.06853 0.06955 0.20455 0.20376 -0.12134 22 1PZ 0.05899 -0.01157 0.06467 0.17732 -0.00878 23 11 H 1S 0.13868 -0.12363 0.13522 -0.18310 -0.11911 24 12 C 1S 0.42067 -0.30429 -0.28771 -0.26952 0.18343 25 1PX -0.08925 -0.01575 0.08302 -0.14978 0.01618 26 1PY 0.06844 -0.06939 0.20469 -0.20404 -0.12110 27 1PZ 0.05898 -0.01163 -0.06468 0.17737 0.00862 28 13 H 1S 0.13868 -0.12375 -0.13512 -0.18302 0.11927 29 14 C 1S 0.34935 -0.08955 -0.47054 0.36869 0.04118 30 1PX 0.04138 -0.11788 -0.05596 -0.05841 0.16485 31 1PY 0.09848 -0.03991 0.01110 -0.08495 0.02323 32 1PZ -0.05782 0.03553 0.05754 0.12101 -0.05077 33 15 H 1S 0.16157 -0.00779 -0.17523 0.23628 -0.03412 34 16 H 1S 0.12144 -0.01639 -0.22679 0.21652 -0.00746 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 1 1 C 1S -0.14391 0.01036 -0.00305 -0.02078 0.02204 2 1PX 0.03175 -0.00547 -0.20005 0.11006 0.11526 3 1PY 0.09384 -0.09563 -0.04500 -0.19109 0.56134 4 1PZ 0.04976 -0.13644 0.42608 -0.22210 -0.03006 5 2 H 1S -0.07773 -0.02127 0.28212 -0.07445 -0.25529 6 3 H 1S -0.12486 0.11919 -0.24199 0.19892 -0.16988 7 4 C 1S 0.14398 0.01040 -0.00311 -0.02084 0.02201 8 1PX -0.03193 -0.00561 -0.19999 0.10977 0.11597 9 1PY 0.09368 0.09572 0.04449 0.19131 -0.56120 10 1PZ -0.04973 -0.13648 0.42620 -0.22198 -0.03026 11 5 H 1S 0.12486 0.11928 -0.24204 0.19883 -0.16998 12 6 H 1S 0.07768 -0.02132 0.28214 -0.07446 -0.25521 13 7 C 1S -0.23983 0.06014 -0.00929 -0.00427 0.02886 14 1PX 0.15002 0.01535 -0.08331 -0.24112 -0.00990 15 1PY -0.11909 0.34624 0.09876 0.04794 0.04904 16 1PZ -0.25292 -0.15543 0.15875 0.30652 0.14813 17 8 H 1S -0.24387 -0.14814 0.10461 0.23672 0.10549 18 9 H 1S -0.18746 0.26315 0.05775 0.03524 0.03393 19 10 C 1S 0.28056 0.00135 0.02509 -0.01987 -0.01980 20 1PX 0.07038 0.12997 0.20777 0.18653 0.14036 21 1PY 0.16661 0.29731 -0.03780 -0.28601 0.05516 22 1PZ -0.11739 -0.23154 -0.13251 -0.16010 -0.07078 23 11 H 1S 0.25957 0.24382 0.13848 0.04719 0.10217 24 12 C 1S -0.28055 0.00136 0.02503 -0.01990 -0.01976 25 1PX -0.07058 0.13035 0.20771 0.18612 0.14055 26 1PY 0.16655 -0.29718 0.03808 0.28625 -0.05502 27 1PZ 0.11741 -0.23150 -0.13251 -0.16007 -0.07090 28 13 H 1S -0.25959 0.24383 0.13843 0.04712 0.10231 29 14 C 1S 0.23981 0.06016 -0.00926 -0.00424 0.02878 30 1PX -0.14983 0.01579 -0.08323 -0.24101 -0.00987 31 1PY -0.11923 -0.34622 -0.09894 -0.04816 -0.04912 32 1PZ 0.25296 -0.15535 0.15871 0.30657 0.14815 33 15 H 1S 0.24387 -0.14810 0.10455 0.23675 0.10547 34 16 H 1S 0.18744 0.26314 0.05785 0.03522 0.03397 11 12 13 14 15 O O O O O Eigenvalues -- -0.50176 -0.46226 -0.46107 -0.44024 -0.42925 1 1 C 1S 0.02235 0.01006 0.00130 0.00360 0.00034 2 1PX -0.00034 -0.30536 0.11418 -0.16844 -0.15824 3 1PY -0.00343 -0.03448 -0.00237 0.10846 -0.00120 4 1PZ 0.04554 -0.18478 -0.27315 -0.04886 0.37576 5 2 H 1S 0.03498 0.02866 -0.20509 -0.00862 0.28228 6 3 H 1S -0.02457 0.08820 0.20149 -0.03155 -0.27936 7 4 C 1S -0.02233 0.01012 -0.00096 0.00362 -0.00039 8 1PX 0.00016 -0.30131 -0.12397 -0.16815 0.15860 9 1PY -0.00359 0.03423 -0.00137 -0.10865 -0.00077 10 1PZ -0.04549 -0.19407 0.26682 -0.04935 -0.37563 11 5 H 1S 0.02447 0.09519 -0.19832 -0.03116 0.27928 12 6 H 1S -0.03498 0.02148 0.20591 -0.00898 -0.28238 13 7 C 1S -0.05075 -0.00605 -0.05281 0.00573 -0.01044 14 1PX -0.08768 0.31467 -0.10865 0.07366 -0.10634 15 1PY 0.48466 -0.04585 -0.01252 0.32985 -0.05745 16 1PZ -0.11751 0.22157 0.29831 -0.03684 0.23687 17 8 H 1S -0.18665 0.08791 0.20198 -0.15814 0.18482 18 9 H 1S 0.34734 -0.08392 -0.05541 0.26958 -0.06289 19 10 C 1S -0.06365 0.02200 0.06593 0.04703 0.02025 20 1PX 0.14292 0.28032 0.25588 0.04276 0.14707 21 1PY 0.00415 0.18425 0.02899 -0.38721 -0.00494 22 1PZ -0.20128 0.27974 -0.20203 0.19803 -0.13796 23 11 H 1S 0.12699 0.04977 0.27361 -0.22216 0.16222 24 12 C 1S 0.06365 0.02422 -0.06522 0.04690 -0.02037 25 1PX -0.14282 0.28898 -0.24628 0.04158 -0.14745 26 1PY 0.00399 -0.18473 0.02182 0.38730 -0.00583 27 1PZ 0.20138 0.27281 0.21116 0.19852 0.13720 28 13 H 1S -0.12700 0.05892 -0.27144 -0.22287 -0.16174 29 14 C 1S 0.05076 -0.00790 0.05253 0.00579 0.01049 30 1PX 0.08720 0.31084 0.11922 0.07442 0.10590 31 1PY 0.48474 0.04647 -0.01045 -0.32998 -0.05656 32 1PZ 0.11756 0.23128 -0.29067 -0.03785 -0.23688 33 15 H 1S 0.18668 0.09450 -0.19876 -0.15890 -0.18444 34 16 H 1S -0.34731 -0.08560 0.05218 0.26985 0.06231 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32534 0.01732 0.03067 0.09825 1 1 C 1S 0.02569 0.07505 0.04533 -0.07002 -0.05842 2 1PX -0.21745 0.47764 0.21410 -0.48727 -0.34851 3 1PY -0.02295 -0.09960 -0.04199 0.06993 0.05605 4 1PZ -0.10869 0.18599 0.09085 -0.19700 -0.14648 5 2 H 1S 0.05223 0.01013 0.04858 0.04306 -0.00079 6 3 H 1S 0.07560 0.02334 0.04270 0.03119 0.00187 7 4 C 1S -0.02557 0.07506 0.04531 0.07000 0.05840 8 1PX 0.21839 0.47725 0.21398 0.48731 0.34856 9 1PY -0.02257 0.10017 0.04222 0.07045 0.05643 10 1PZ 0.10894 0.18546 0.09069 0.19681 0.14630 11 5 H 1S -0.07563 0.02363 0.04277 -0.03128 -0.00194 12 6 H 1S -0.05216 0.01010 0.04856 -0.04292 0.00092 13 7 C 1S 0.05740 -0.04455 -0.08118 -0.01823 -0.04918 14 1PX -0.46772 0.03574 0.47958 -0.03026 0.34785 15 1PY -0.16025 0.03846 0.14495 0.00640 0.09841 16 1PZ -0.26475 -0.04223 0.28389 -0.02161 0.18011 17 8 H 1S 0.00652 -0.09707 0.01195 -0.07274 0.01723 18 9 H 1S -0.04126 0.00876 0.00707 -0.00186 -0.02130 19 10 C 1S 0.00048 0.00638 -0.00426 0.01678 -0.05368 20 1PX -0.20632 0.34185 -0.22892 0.34351 -0.30366 21 1PY -0.03542 0.02210 -0.04752 0.00952 -0.00312 22 1PZ -0.25389 0.29687 -0.20914 0.29250 -0.29859 23 11 H 1S 0.05365 -0.00671 -0.03350 -0.01099 0.00104 24 12 C 1S -0.00044 0.00639 -0.00427 -0.01679 0.05369 25 1PX 0.20698 0.34148 -0.22896 -0.34355 0.30364 26 1PY -0.03515 -0.02157 0.04719 0.00906 -0.00269 27 1PZ 0.25448 0.29642 -0.20913 -0.29254 0.29858 28 13 H 1S -0.05370 -0.00662 -0.03352 0.01098 -0.00104 29 14 C 1S -0.05755 -0.04443 -0.08125 0.01820 0.04922 30 1PX 0.46803 0.03492 0.47981 0.03035 -0.34794 31 1PY -0.15975 -0.03812 -0.14434 0.00641 0.09795 32 1PZ 0.26462 -0.04271 0.28385 0.02163 -0.18005 33 15 H 1S -0.00671 -0.09705 0.01199 0.07274 -0.01729 34 16 H 1S 0.04131 0.00869 0.00709 0.00186 0.02128 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.01087 0.00313 0.20538 -0.02308 0.01621 2 1PX 0.00021 0.01143 0.06606 0.17282 0.00064 3 1PY 0.02355 -0.00181 0.62729 0.02733 -0.01635 4 1PZ 0.00049 -0.00456 0.02976 -0.39895 -0.04802 5 2 H 1S 0.00907 0.00540 0.16169 0.41390 0.02821 6 3 H 1S 0.00326 -0.00750 0.16997 -0.36407 -0.06371 7 4 C 1S -0.01088 0.00311 -0.20484 -0.02692 0.01641 8 1PX -0.00023 0.01140 -0.07008 0.17128 0.00052 9 1PY 0.02354 0.00194 0.62766 -0.01539 0.01619 10 1PZ -0.00051 -0.00456 -0.02211 -0.39966 -0.04794 11 5 H 1S -0.00329 -0.00754 -0.16335 -0.36713 -0.06371 12 6 H 1S -0.00903 0.00535 -0.16933 0.41096 0.02811 13 7 C 1S -0.03952 -0.14395 0.02949 -0.01863 0.14573 14 1PX -0.13009 -0.22044 0.00114 -0.00927 0.10959 15 1PY 0.22577 0.08904 0.00151 0.04024 -0.40390 16 1PZ 0.02690 0.31187 0.00578 -0.01838 0.07984 17 8 H 1S 0.07526 -0.20598 -0.02006 0.03875 -0.28621 18 9 H 1S -0.24690 0.04556 -0.02634 -0.02858 0.29793 19 10 C 1S -0.14354 0.07215 0.00595 0.02438 -0.24215 20 1PX -0.05747 -0.29673 -0.00656 -0.00130 0.07257 21 1PY 0.56924 0.06212 -0.03715 0.01696 -0.15062 22 1PZ 0.04727 0.29513 -0.00641 0.00459 -0.06982 23 11 H 1S -0.11074 0.31071 0.01470 -0.02078 0.16604 24 12 C 1S 0.14353 0.07211 -0.00645 0.02414 -0.24182 25 1PX 0.05678 -0.29666 0.00673 -0.00117 0.07226 26 1PY 0.56931 -0.06241 -0.03678 -0.01773 0.15078 27 1PZ -0.04737 0.29510 0.00623 0.00468 -0.06976 28 13 H 1S 0.11069 0.31074 -0.01437 -0.02099 0.16593 29 14 C 1S 0.03954 -0.14392 -0.02899 -0.01909 0.14556 30 1PX 0.12985 -0.22026 -0.00093 -0.00922 0.10901 31 1PY 0.22591 -0.08922 0.00235 -0.04018 0.40394 32 1PZ -0.02699 0.31189 -0.00542 -0.01841 0.07994 33 15 H 1S -0.07521 -0.20601 0.01922 0.03901 -0.28621 34 16 H 1S 0.24687 0.04561 0.02685 -0.02812 0.29797 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23494 0.23824 1 1 C 1S -0.00718 0.08921 0.09899 -0.47071 -0.02655 2 1PX 0.01923 -0.03857 -0.02235 0.13181 -0.00499 3 1PY -0.00760 0.02394 -0.06809 -0.03106 -0.04026 4 1PZ 0.00272 0.01466 -0.01964 -0.06232 0.02912 5 2 H 1S 0.00319 -0.07185 -0.07805 0.40756 -0.02342 6 3 H 1S 0.00442 -0.03594 -0.10351 0.25298 0.01870 7 4 C 1S 0.00715 -0.08940 0.09958 0.47085 0.02654 8 1PX -0.01921 0.03852 -0.02255 -0.13170 0.00502 9 1PY -0.00764 0.02386 0.06786 -0.03114 -0.04024 10 1PZ -0.00272 -0.01454 -0.01961 0.06235 -0.02912 11 5 H 1S -0.00439 0.03623 -0.10383 -0.25316 -0.01866 12 6 H 1S -0.00317 0.07191 -0.07838 -0.40768 0.02341 13 7 C 1S 0.21344 -0.16694 0.39953 0.00802 0.18660 14 1PX 0.23213 0.01956 -0.04620 0.01073 -0.05110 15 1PY -0.03856 0.11574 0.14301 0.01557 0.36969 16 1PZ -0.34123 -0.15135 0.14463 0.01107 -0.00790 17 8 H 1S 0.20131 0.31437 -0.32084 0.00343 -0.02460 18 9 H 1S -0.14856 -0.00127 -0.38472 -0.00010 -0.43424 19 10 C 1S -0.35229 0.34000 -0.00577 0.07415 0.15121 20 1PX 0.24863 0.13171 0.05843 0.04258 -0.07847 21 1PY -0.03106 -0.05524 -0.03311 0.00472 -0.28450 22 1PZ -0.17384 -0.15566 -0.08062 -0.07042 0.10170 23 11 H 1S 0.04836 -0.39965 -0.05227 -0.11454 0.11043 24 12 C 1S 0.35245 -0.34009 -0.00641 -0.07398 -0.15139 25 1PX -0.24864 -0.13166 0.05821 -0.04266 0.07880 26 1PY -0.03146 -0.05537 0.03300 0.00450 -0.28429 27 1PZ 0.17386 0.15571 -0.08040 0.07050 -0.10157 28 13 H 1S -0.04848 0.39974 -0.05165 0.11442 -0.11019 29 14 C 1S -0.21345 0.16657 0.39959 -0.00869 -0.18674 30 1PX -0.23216 -0.01955 -0.04589 -0.01073 0.05073 31 1PY -0.03907 0.11604 -0.14274 0.01569 0.36981 32 1PZ 0.34127 0.15123 0.14475 -0.01123 0.00763 33 15 H 1S -0.20124 -0.31414 -0.32106 -0.00289 0.02485 34 16 H 1S 0.14831 0.00180 -0.38451 0.00065 0.43438 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24445 0.24461 0.24927 1 1 C 1S -0.04529 0.10216 -0.36092 -0.06467 2 1PX 0.00379 0.16478 0.04957 -0.01035 3 1PY 0.03334 0.00954 0.27285 0.01611 4 1PZ 0.00747 -0.45044 0.05427 -0.00125 5 2 H 1S 0.04104 0.27605 0.32744 0.05596 6 3 H 1S 0.04582 -0.42070 0.38068 0.05650 7 4 C 1S -0.04513 -0.11289 -0.35732 0.06495 8 1PX 0.00378 -0.16303 0.05470 0.01028 9 1PY -0.03328 0.00094 -0.27291 0.01634 10 1PZ 0.00745 0.45188 0.04065 0.00125 11 5 H 1S 0.04570 0.43183 0.36769 -0.05676 12 6 H 1S 0.04088 -0.26611 0.33517 -0.05626 13 7 C 1S 0.09246 0.00043 0.10170 -0.31162 14 1PX 0.12660 -0.00537 -0.04622 0.02362 15 1PY 0.14322 0.02418 -0.01171 0.08975 16 1PZ -0.22858 -0.00950 0.05714 -0.17357 17 8 H 1S 0.17186 0.01394 -0.12868 0.38441 18 9 H 1S -0.19912 -0.02532 -0.06125 0.10411 19 10 C 1S -0.29822 0.01294 0.01747 -0.06278 20 1PX -0.06789 -0.00965 0.03863 -0.19801 21 1PY -0.24341 -0.02342 0.01538 -0.05229 22 1PZ 0.12815 0.01348 -0.02882 0.26125 23 11 H 1S 0.39633 0.01004 -0.05151 0.28382 24 12 C 1S -0.29817 -0.01241 0.01786 0.06269 25 1PX -0.06831 0.01084 0.03853 0.19805 26 1PY 0.24347 -0.02385 -0.01469 -0.05198 27 1PZ 0.12828 -0.01433 -0.02862 -0.26123 28 13 H 1S 0.39648 -0.01158 -0.05143 -0.28371 29 14 C 1S 0.09247 0.00267 0.10185 0.31165 30 1PX 0.12672 0.00394 -0.04633 -0.02359 31 1PY -0.14330 0.02446 0.01103 0.08968 32 1PZ -0.22860 0.01119 0.05691 0.17353 33 15 H 1S 0.17193 -0.01778 -0.12839 -0.38435 34 16 H 1S -0.19931 0.02337 -0.06201 -0.10417 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX -0.01109 1.02284 3 1PY -0.05839 0.00968 1.02276 4 1PZ 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0.85612 12 6 H 1S -0.01062 0.86254 13 7 C 1S 0.00668 -0.00043 1.12398 14 1PX -0.01393 -0.02497 -0.03116 0.98519 15 1PY -0.00274 -0.00041 0.03049 0.00287 1.08814 16 1PZ -0.01081 -0.01256 0.03546 -0.02435 -0.04793 17 8 H 1S 0.00103 0.00617 0.55216 -0.24699 -0.30679 18 9 H 1S 0.00619 0.00682 0.55289 -0.07333 0.80667 19 10 C 1S 0.00072 0.00801 0.29855 0.33424 -0.25589 20 1PX 0.02825 0.03160 -0.36424 0.19582 0.34431 21 1PY 0.00431 0.00797 0.23863 0.30685 -0.06608 22 1PZ 0.02082 0.03352 0.25175 0.62780 -0.12725 23 11 H 1S 0.00669 0.00015 -0.01270 -0.01421 0.00701 24 12 C 1S 0.00161 0.00203 -0.00277 -0.00242 0.01311 25 1PX -0.00246 -0.00862 -0.00709 0.00223 0.01875 26 1PY -0.00099 0.00211 -0.00749 -0.02566 0.01552 27 1PZ -0.00103 -0.00717 -0.01581 -0.02077 0.00113 28 13 H 1S 0.00308 0.00247 0.03982 0.05912 -0.02664 29 14 C 1S 0.00882 0.00895 -0.03375 0.04135 0.02948 30 1PX -0.03342 -0.03435 0.04136 -0.22919 -0.07237 31 1PY 0.01339 0.01413 -0.02942 0.07205 0.02695 32 1PZ -0.01843 -0.02079 0.01848 -0.12795 -0.04466 33 15 H 1S 0.00253 0.00585 0.00452 -0.00084 -0.01641 34 16 H 1S -0.00233 -0.00197 0.01343 -0.01321 -0.00997 16 17 18 19 20 16 1PZ 1.07118 17 8 H 1S 0.70752 0.85078 18 9 H 1S -0.10558 -0.00635 0.86532 19 10 C 1S -0.27027 0.00167 -0.01343 1.10057 20 1PX 0.51692 0.02990 0.01603 0.05277 1.00954 21 1PY -0.18033 -0.00606 -0.00251 0.02901 0.02695 22 1PZ 0.07726 0.00065 -0.00268 -0.03461 -0.00522 23 11 H 1S 0.02010 0.07759 -0.01991 0.56721 0.42536 24 12 C 1S -0.00890 -0.01653 0.04892 0.28488 0.01690 25 1PX -0.01477 -0.03878 0.00303 0.01626 0.36958 26 1PY 0.00068 -0.01712 0.06706 0.48757 0.01426 27 1PZ -0.01489 -0.03438 0.00971 0.03087 0.24236 28 13 H 1S -0.01999 0.00759 -0.01274 -0.01954 -0.00767 29 14 C 1S 0.01850 0.00452 0.01343 -0.00277 -0.00709 30 1PX -0.12804 -0.00085 -0.01322 -0.00240 0.00221 31 1PY 0.04450 0.01641 0.00995 -0.01312 -0.01877 32 1PZ -0.11522 0.00244 -0.00217 -0.00890 -0.01476 33 15 H 1S 0.00243 0.04888 0.00060 -0.01653 -0.03880 34 16 H 1S -0.00218 0.00060 0.00219 0.04892 0.00312 21 22 23 24 25 21 1PY 0.99310 22 1PZ -0.02304 1.05067 23 11 H 1S 0.38030 -0.56407 0.86249 24 12 C 1S -0.48754 0.03093 -0.01954 1.10058 25 1PX -0.01292 0.24233 -0.00765 0.05282 1.00959 26 1PY -0.64807 0.01674 -0.01996 -0.02896 -0.02692 27 1PZ -0.01632 0.31145 -0.01001 -0.03459 -0.00526 28 13 H 1S 0.01995 -0.01001 -0.01509 0.56722 0.42584 29 14 C 1S 0.00748 -0.01581 0.03982 0.29854 -0.36399 30 1PX 0.02565 -0.02077 0.05908 0.33394 0.19665 31 1PY 0.01553 -0.00116 0.02671 0.25626 -0.34394 32 1PZ -0.00070 -0.01489 -0.02000 -0.27030 0.51669 33 15 H 1S 0.01707 -0.03438 0.00759 0.00167 0.02991 34 16 H 1S -0.06705 0.00971 -0.01274 -0.01343 0.01604 26 27 28 29 30 26 1PY 0.99304 27 1PZ 0.02304 1.05068 28 13 H 1S -0.37981 -0.56404 0.86249 29 14 C 1S -0.23905 0.25171 -0.01270 1.12398 30 1PX -0.30645 0.62769 -0.01421 -0.03117 0.98521 31 1PY -0.06686 0.12802 -0.00702 -0.03051 -0.00301 32 1PZ 0.18102 0.07719 0.02010 0.03544 -0.02442 33 15 H 1S 0.00609 0.00068 0.07759 0.55215 -0.24725 34 16 H 1S 0.00253 -0.00266 -0.01991 0.55289 -0.07231 31 32 33 34 31 1PY 1.08815 32 1PZ 0.04791 1.07115 33 15 H 1S 0.30655 0.70754 0.85079 34 16 H 1S -0.80678 -0.10546 -0.00635 0.86533 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.00000 1.02284 3 1PY 0.00000 0.00000 1.02276 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86254 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85613 7 4 C 1S 0.00000 1.11902 8 1PX 0.00000 0.00000 1.02288 9 1PY 0.00000 0.00000 0.00000 1.02275 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11571 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85612 12 6 H 1S 0.00000 0.86254 13 7 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98519 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07118 17 8 H 1S 0.00000 0.85078 18 9 H 1S 0.00000 0.00000 0.86532 19 10 C 1S 0.00000 0.00000 0.00000 1.10057 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00954 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.99310 22 1PZ 0.00000 1.05067 23 11 H 1S 0.00000 0.00000 0.86249 24 12 C 1S 0.00000 0.00000 0.00000 1.10058 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00959 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.99304 27 1PZ 0.00000 1.05068 28 13 H 1S 0.00000 0.00000 0.86249 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98521 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08815 32 1PZ 0.00000 1.07115 33 15 H 1S 0.00000 0.00000 0.85079 34 16 H 1S 0.00000 0.00000 0.00000 0.86533 Gross orbital populations: 1 1 1 C 1S 1.11902 2 1PX 1.02284 3 1PY 1.02276 4 1PZ 1.11573 5 2 H 1S 0.86254 6 3 H 1S 0.85613 7 4 C 1S 1.11902 8 1PX 1.02288 9 1PY 1.02275 10 1PZ 1.11571 11 5 H 1S 0.85612 12 6 H 1S 0.86254 13 7 C 1S 1.12398 14 1PX 0.98519 15 1PY 1.08814 16 1PZ 1.07118 17 8 H 1S 0.85078 18 9 H 1S 0.86532 19 10 C 1S 1.10057 20 1PX 1.00954 21 1PY 0.99310 22 1PZ 1.05067 23 11 H 1S 0.86249 24 12 C 1S 1.10058 25 1PX 1.00959 26 1PY 0.99304 27 1PZ 1.05068 28 13 H 1S 0.86249 29 14 C 1S 1.12398 30 1PX 0.98521 31 1PY 1.08815 32 1PZ 1.07115 33 15 H 1S 0.85079 34 16 H 1S 0.86533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280352 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862536 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280363 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856120 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268490 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850778 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865325 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153886 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862494 0.000000 0.000000 0.000000 14 C 0.000000 4.268487 0.000000 0.000000 15 H 0.000000 0.000000 0.850788 0.000000 16 H 0.000000 0.000000 0.000000 0.865329 Mulliken charges: 1 1 C -0.280352 2 H 0.137464 3 H 0.143869 4 C -0.280363 5 H 0.143880 6 H 0.137457 7 C -0.268490 8 H 0.149222 9 H 0.134675 10 C -0.153886 11 H 0.137506 12 C -0.153885 13 H 0.137506 14 C -0.268487 15 H 0.149212 16 H 0.134671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000981 4 C 0.000975 7 C 0.015407 10 C -0.016381 12 C -0.016379 14 C 0.015396 APT charges: 1 1 C -0.303797 2 H 0.150725 3 H 0.135732 4 C -0.303833 5 H 0.135772 6 H 0.150693 7 C -0.219817 8 H 0.122236 9 H 0.154972 10 C -0.194353 11 H 0.154283 12 C -0.194360 13 H 0.154290 14 C -0.219802 15 H 0.122224 16 H 0.154961 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017340 4 C -0.017368 7 C 0.057391 10 C -0.040070 12 C -0.040070 14 C 0.057383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0002 Z= 0.1479 Tot= 0.5518 N-N= 1.440484162160D+02 E-N=-2.461465930257D+02 KE=-2.102705702855D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057680 -1.075227 2 O -0.952658 -0.971415 3 O -0.926221 -0.941264 4 O -0.805962 -0.818322 5 O -0.751864 -0.777572 6 O -0.656487 -0.680196 7 O -0.619275 -0.613100 8 O -0.588283 -0.586499 9 O -0.530484 -0.499581 10 O -0.512336 -0.489800 11 O -0.501757 -0.505149 12 O -0.462264 -0.453805 13 O -0.461071 -0.480609 14 O -0.440242 -0.447723 15 O -0.429253 -0.457690 16 O -0.327558 -0.360852 17 O -0.325336 -0.354723 18 V 0.017317 -0.260064 19 V 0.030665 -0.254555 20 V 0.098253 -0.218322 21 V 0.184932 -0.168050 22 V 0.193653 -0.188142 23 V 0.209686 -0.151720 24 V 0.210097 -0.237050 25 V 0.216286 -0.211600 26 V 0.218218 -0.178897 27 V 0.224910 -0.243691 28 V 0.228998 -0.244546 29 V 0.234938 -0.245876 30 V 0.238245 -0.189033 31 V 0.239721 -0.207093 32 V 0.244454 -0.201747 33 V 0.244608 -0.228602 34 V 0.249275 -0.209639 Total kinetic energy from orbitals=-2.102705702855D+01 Exact polarizability: 62.754 -0.004 67.153 -6.720 -0.004 33.555 Approx polarizability: 52.473 -0.006 60.148 -7.649 -0.004 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.2152 -4.3728 -3.7368 -0.1088 -0.0059 0.7708 Low frequencies --- 6.5864 145.1673 200.6848 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5168742 4.8977042 3.6320670 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.2152 145.1669 200.6847 Red. masses -- 6.8319 2.0453 4.7248 Frc consts -- 3.6191 0.0254 0.1121 IR Inten -- 15.7561 0.5774 2.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 3 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.01 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 6 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 7 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 8 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.11 -0.01 9 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 10 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 11 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 12 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 13 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 14 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 15 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 16 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.3394 355.0785 406.9235 Red. masses -- 2.6567 2.7482 2.0297 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4126 0.6343 1.2526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 2 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 3 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 5 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 6 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 7 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 8 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.28 -0.02 0.13 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 11 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 12 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 13 1 0.33 0.04 0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 14 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 15 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.28 -0.02 -0.13 16 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.6584 592.4397 662.0704 Red. masses -- 3.6327 2.3565 1.0869 Frc consts -- 0.4681 0.4873 0.2807 IR Inten -- 3.5651 3.2297 5.9787 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 3 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 6 1 -0.29 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 7 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 8 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 9 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 10 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 11 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 12 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 13 1 0.25 -0.07 0.22 -0.22 0.04 0.08 0.03 0.00 0.01 14 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 15 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 16 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 10 11 12 A A A Frequencies -- 712.9994 796.8813 863.1971 Red. masses -- 1.1618 1.2235 1.0314 Frc consts -- 0.3480 0.4578 0.4528 IR Inten -- 23.8185 0.0024 9.0511 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 0.01 0.01 0.01 0.00 -0.03 2 1 0.04 0.01 0.04 0.06 0.02 0.04 -0.22 0.42 0.16 3 1 -0.01 -0.02 0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 4 6 0.03 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 5 1 -0.01 0.02 0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 6 1 0.04 -0.01 0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 7 6 -0.01 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 8 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 9 1 0.32 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 -0.01 10 6 -0.05 0.01 -0.03 0.07 0.02 0.03 0.01 0.00 0.00 11 1 0.28 0.02 0.25 -0.05 0.01 -0.06 -0.03 0.00 -0.03 12 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 13 1 0.28 -0.02 0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 14 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 16 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 898.1310 924.2470 927.1723 Red. masses -- 1.2698 1.1338 1.0662 Frc consts -- 0.6035 0.5706 0.5400 IR Inten -- 8.8172 26.8236 0.8783 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 2 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 3 1 0.23 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 6 1 0.21 0.03 0.10 -0.07 0.02 -0.04 0.45 0.02 0.25 7 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 11 1 -0.20 -0.06 -0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 12 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 13 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 14 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 15 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 954.6989 973.5599 1035.6460 Red. masses -- 1.3240 1.4215 1.1319 Frc consts -- 0.7110 0.7938 0.7153 IR Inten -- 5.4482 2.0736 0.7614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 2 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 3 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 6 1 -0.21 -0.02 -0.11 0.00 -0.02 0.01 0.28 0.05 0.16 7 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 8 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 10 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 11 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 12 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 13 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 14 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 15 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 16 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 19 20 21 A A A Frequencies -- 1047.8385 1092.3499 1092.7230 Red. masses -- 1.4823 1.2137 1.3310 Frc consts -- 0.9589 0.8532 0.9363 IR Inten -- 10.1594 111.2740 2.3573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 -0.08 0.01 -0.02 2 1 0.13 -0.02 0.08 0.32 -0.08 0.16 0.25 -0.09 0.12 3 1 0.20 -0.04 0.05 0.38 -0.08 0.11 0.32 -0.01 0.06 4 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 0.09 0.01 0.02 5 1 -0.20 -0.04 -0.05 0.35 0.08 0.10 -0.37 -0.02 -0.08 6 1 -0.13 -0.02 -0.08 0.29 0.07 0.15 -0.28 -0.10 -0.14 7 6 0.01 -0.10 0.04 -0.05 -0.02 -0.05 0.06 0.03 0.04 8 1 -0.15 0.31 0.10 0.31 0.04 0.10 -0.34 -0.14 -0.16 9 1 0.39 -0.05 -0.28 0.24 0.04 0.14 -0.34 -0.03 -0.10 10 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.01 11 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 12 6 -0.01 0.06 0.07 0.00 0.01 0.02 0.01 -0.02 0.00 13 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 14 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 15 1 0.15 0.31 -0.10 0.35 -0.06 0.12 0.30 -0.13 0.14 16 1 -0.39 -0.05 0.28 0.27 -0.04 0.15 0.31 -0.03 0.09 22 23 24 A A A Frequencies -- 1132.4513 1176.4166 1247.8379 Red. masses -- 1.4925 1.2992 1.1551 Frc consts -- 1.1277 1.0594 1.0597 IR Inten -- 0.3245 3.2340 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 3 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 6 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 7 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 8 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 9 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 10 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 11 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 12 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 13 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 14 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 15 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 16 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0592 1306.1320 1324.1729 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1905 0.3191 23.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 0.03 0.00 0.02 -0.08 0.43 0.23 -0.07 0.39 0.29 3 1 0.02 0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 6 1 0.03 0.00 0.03 -0.08 -0.43 0.23 0.07 0.39 -0.28 7 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.19 0.42 0.12 0.04 0.02 0.01 0.01 0.02 0.01 9 1 -0.16 0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 10 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 12 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 14 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.19 -0.42 0.12 0.04 -0.01 0.01 -0.01 0.02 -0.01 16 1 -0.16 -0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2294 1388.6662 1443.8942 Red. masses -- 1.1035 2.1695 3.9003 Frc consts -- 1.1470 2.4649 4.7909 IR Inten -- 9.6908 15.5503 1.3733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 2 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 3 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 5 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 6 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 7 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 8 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 9 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 10 6 -0.02 0.03 0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 11 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 12 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 13 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 14 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 15 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 16 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 31 32 33 A A A Frequencies -- 1605.7713 1609.6949 2704.6778 Red. masses -- 8.9497 7.0476 1.0872 Frc consts -- 13.5965 10.7592 4.6859 IR Inten -- 1.6019 0.1672 0.7475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 3 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 6 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 7 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 -0.11 -0.14 0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 9 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 10 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 11 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 12 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 13 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 14 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 15 1 -0.11 0.14 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 16 1 -0.05 -0.09 0.04 0.02 -0.16 -0.09 -0.01 -0.08 0.00 34 35 36 A A A Frequencies -- 2708.6812 2711.7405 2735.8033 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7168 4.8809 IR Inten -- 26.4517 10.0060 87.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 -0.03 -0.03 0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 3 1 0.00 0.02 0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 0.00 -0.02 0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 6 1 -0.03 0.03 0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 7 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.01 0.00 8 1 0.18 0.16 -0.52 -0.17 -0.16 0.49 -0.01 -0.01 0.03 9 1 -0.05 0.35 -0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 10 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 12 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 14 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 15 1 0.18 -0.16 -0.53 0.16 -0.16 -0.48 -0.01 0.01 0.03 16 1 -0.05 -0.36 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0871 2758.4083 2762.5816 Red. masses -- 1.0730 1.0528 1.0516 Frc consts -- 4.7882 4.7198 4.7288 IR Inten -- 65.8417 90.4971 28.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 2 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 3 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.22 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 6 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 8 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 9 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 10 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 12 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 14 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 15 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 16 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7464 2771.6621 2774.1072 Red. masses -- 1.0707 1.0500 1.0525 Frc consts -- 4.8184 4.7523 4.7721 IR Inten -- 118.3852 24.6788 141.2023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 2 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 3 1 0.03 -0.10 -0.16 0.04 -0.12 -0.20 0.07 -0.22 -0.37 4 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 5 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 6 1 -0.07 0.07 0.11 -0.12 0.13 0.18 0.21 -0.22 -0.31 7 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 8 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 9 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 10 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 12 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.29 -0.43 0.04 -0.03 -0.04 -0.04 0.03 0.05 14 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 15 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 16 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23031 466.79951 734.93968 X 0.99964 -0.00029 -0.02688 Y 0.00029 1.00000 -0.00002 Z 0.02688 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39934 3.86620 2.45563 1 imaginary frequencies ignored. Zero-point vibrational energy 339300.6 (Joules/Mol) 81.09478 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.86 288.74 391.84 510.88 585.47 (Kelvin) 672.86 852.39 952.57 1025.85 1146.53 1241.95 1292.21 1329.78 1333.99 1373.60 1400.73 1490.06 1507.60 1571.65 1572.18 1629.34 1692.60 1795.36 1867.62 1879.23 1905.19 1911.02 1997.98 2077.44 2310.34 2315.99 3891.42 3897.18 3901.58 3936.21 3959.63 3968.73 3974.73 3976.41 3987.80 3991.32 Zero-point correction= 0.129233 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099769 Sum of electronic and zero-point Energies= 0.242093 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249455 Sum of electronic and thermal Free Energies= 0.212630 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 24.775 77.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.813 11.930 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128632D-45 -45.890649 -105.667125 Total V=0 0.356590D+14 13.552169 31.205023 Vib (Bot) 0.327719D-58 -58.484498 -134.665534 Vib (Bot) 1 0.139872D+01 0.145730 0.335556 Vib (Bot) 2 0.993315D+00 -0.002913 -0.006708 Vib (Bot) 3 0.708786D+00 -0.149485 -0.344202 Vib (Bot) 4 0.517881D+00 -0.285770 -0.658009 Vib (Bot) 5 0.435779D+00 -0.360734 -0.830621 Vib (Bot) 6 0.361389D+00 -0.442025 -1.017801 Vib (Bot) 7 0.254000D+00 -0.595166 -1.370421 Vib (V=0) 0.908491D+01 0.958321 2.206615 Vib (V=0) 1 0.198540D+01 0.297848 0.685820 Vib (V=0) 2 0.161206D+01 0.207381 0.477512 Vib (V=0) 3 0.136740D+01 0.135895 0.312909 Vib (V=0) 4 0.121986D+01 0.086311 0.198738 Vib (V=0) 5 0.116325D+01 0.065674 0.151219 Vib (V=0) 6 0.111693D+01 0.048026 0.110583 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128051 11.807775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017032 -0.000078095 -0.000014828 2 1 0.000014423 -0.000003784 -0.000011814 3 1 0.000021215 -0.000003270 -0.000001612 4 6 0.000016022 0.000083997 -0.000007208 5 1 0.000012598 0.000003968 0.000002072 6 1 0.000049105 0.000006231 -0.000030919 7 6 -0.000051690 0.000020607 -0.000027223 8 1 -0.000046618 -0.000011653 0.000028427 9 1 -0.000018247 -0.000002915 0.000002580 10 6 0.000034222 -0.000008638 0.000028207 11 1 -0.000005027 -0.000003586 0.000007383 12 6 0.000041227 -0.000002986 0.000016374 13 1 -0.000003163 0.000003546 0.000005804 14 6 -0.000058471 -0.000013677 -0.000001445 15 1 -0.000016371 0.000008980 0.000009127 16 1 -0.000006257 0.000001275 -0.000004926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083997 RMS 0.000026598 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093225 RMS 0.000019230 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10184 0.00172 0.00751 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03031 0.03067 0.03218 0.04149 0.04157 Eigenvalues --- 0.04303 0.04756 0.04797 0.05106 0.06053 Eigenvalues --- 0.06091 0.06243 0.07168 0.08997 0.10732 Eigenvalues --- 0.11015 0.12589 0.13264 0.25789 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40483 0.56157 Eigenvalues --- 0.56697 0.64378 Eigenvectors required to have negative eigenvalues: R4 R7 R3 R12 D1 1 -0.59265 -0.59249 0.16017 -0.15733 0.15633 D5 D31 D39 R10 R14 1 -0.15625 0.13985 -0.13981 0.13634 0.13633 Angle between quadratic step and forces= 63.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037746 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61119 -0.00007 0.00000 -0.00004 -0.00004 2.61114 R4 3.99631 0.00006 0.00000 -0.00005 -0.00005 3.99626 R5 2.04719 -0.00001 0.00000 0.00000 0.00000 2.04720 R6 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 3.99601 0.00009 0.00000 0.00025 0.00025 3.99626 R8 2.05140 0.00001 0.00000 0.00001 0.00001 2.05141 R9 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R10 2.60739 -0.00006 0.00000 -0.00001 -0.00001 2.60738 R11 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R12 2.66672 -0.00002 0.00000 -0.00012 -0.00012 2.66661 R13 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R14 2.60738 -0.00004 0.00000 0.00000 0.00000 2.60738 R15 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R16 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 A1 1.99339 0.00000 0.00000 -0.00014 -0.00014 1.99325 A2 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A3 1.56358 0.00001 0.00000 0.00043 0.00043 1.56401 A4 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A5 1.57203 0.00000 0.00000 0.00006 0.00006 1.57209 A6 1.91785 0.00000 0.00000 0.00005 0.00005 1.91790 A7 2.10580 0.00000 0.00000 -0.00006 -0.00006 2.10574 A8 2.11015 -0.00001 0.00000 -0.00002 -0.00002 2.11013 A9 1.91793 -0.00001 0.00000 -0.00003 -0.00003 1.91790 A10 1.99348 0.00000 0.00000 -0.00023 -0.00023 1.99325 A11 1.57204 0.00000 0.00000 0.00005 0.00005 1.57209 A12 1.56325 0.00003 0.00000 0.00075 0.00075 1.56401 A13 1.52450 0.00004 0.00000 0.00087 0.00087 1.52537 A14 1.78121 0.00001 0.00000 0.00013 0.00013 1.78134 A15 1.74424 -0.00002 0.00000 -0.00023 -0.00023 1.74401 A16 1.97868 0.00000 0.00000 -0.00006 -0.00006 1.97862 A17 2.12530 -0.00001 0.00000 -0.00009 -0.00009 2.12521 A18 2.11125 0.00000 0.00000 -0.00012 -0.00012 2.11113 A19 2.09690 -0.00001 0.00000 -0.00005 -0.00005 2.09686 A20 2.10682 0.00001 0.00000 0.00002 0.00002 2.10684 A21 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A22 2.06542 0.00000 0.00000 0.00003 0.00003 2.06545 A23 2.10677 0.00001 0.00000 0.00007 0.00007 2.10684 A24 2.09694 -0.00001 0.00000 -0.00008 -0.00008 2.09686 A25 1.74410 -0.00002 0.00000 -0.00009 -0.00009 1.74401 A26 1.52495 0.00002 0.00000 0.00042 0.00042 1.52537 A27 1.78136 0.00000 0.00000 -0.00002 -0.00002 1.78134 A28 2.12517 0.00000 0.00000 0.00003 0.00003 2.12521 A29 2.11125 0.00000 0.00000 -0.00013 -0.00013 2.11113 A30 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 -2.71446 0.00002 0.00000 0.00017 0.00017 -2.71429 D2 0.00076 -0.00001 0.00000 -0.00076 -0.00076 0.00000 D3 1.78027 0.00002 0.00000 0.00016 0.00016 1.78043 D4 0.00047 0.00000 0.00000 -0.00047 -0.00047 0.00000 D5 2.71569 -0.00003 0.00000 -0.00140 -0.00140 2.71429 D6 -1.78799 0.00000 0.00000 -0.00048 -0.00048 -1.78847 D7 1.78885 0.00000 0.00000 -0.00038 -0.00038 1.78847 D8 -1.77912 -0.00003 0.00000 -0.00131 -0.00131 -1.78043 D9 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D10 -3.05461 0.00000 0.00000 0.00017 0.00017 -3.05445 D11 -0.92881 0.00000 0.00000 0.00027 0.00027 -0.92854 D12 1.04936 0.00000 0.00000 0.00035 0.00035 1.04971 D13 1.23518 0.00000 0.00000 0.00031 0.00031 1.23549 D14 -2.92220 0.00000 0.00000 0.00041 0.00041 -2.92179 D15 -0.94403 0.00000 0.00000 0.00049 0.00049 -0.94354 D16 -0.90912 0.00000 0.00000 0.00030 0.00030 -0.90882 D17 1.21668 0.00000 0.00000 0.00040 0.00040 1.21709 D18 -3.08833 0.00001 0.00000 0.00048 0.00048 -3.08785 D19 -1.21741 0.00000 0.00000 0.00032 0.00032 -1.21709 D20 3.08766 -0.00001 0.00000 0.00020 0.00020 3.08785 D21 0.90845 0.00000 0.00000 0.00037 0.00037 0.90882 D22 2.92141 0.00000 0.00000 0.00038 0.00038 2.92179 D23 0.94329 0.00000 0.00000 0.00025 0.00025 0.94354 D24 -1.23592 0.00000 0.00000 0.00043 0.00043 -1.23549 D25 0.92793 0.00001 0.00000 0.00061 0.00061 0.92854 D26 -1.05019 0.00000 0.00000 0.00048 0.00048 -1.04971 D27 3.05379 0.00000 0.00000 0.00066 0.00066 3.05445 D28 1.91872 -0.00001 0.00000 -0.00001 -0.00001 1.91871 D29 -1.04060 -0.00001 0.00000 -0.00009 -0.00009 -1.04069 D30 -2.74040 0.00003 0.00000 0.00087 0.00087 -2.73953 D31 0.58346 0.00003 0.00000 0.00079 0.00079 0.58425 D32 -0.01224 -0.00001 0.00000 0.00005 0.00005 -0.01219 D33 -2.97156 -0.00001 0.00000 -0.00003 -0.00003 -2.97159 D34 2.96253 0.00001 0.00000 0.00008 0.00008 2.96261 D35 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 -2.96249 0.00000 0.00000 -0.00012 -0.00012 -2.96261 D38 1.04060 0.00001 0.00000 0.00009 0.00009 1.04069 D39 -0.58389 -0.00001 0.00000 -0.00036 -0.00036 -0.58425 D40 2.97164 0.00000 0.00000 -0.00005 -0.00005 2.97159 D41 -1.91866 0.00001 0.00000 -0.00006 -0.00006 -1.91872 D42 2.74004 -0.00001 0.00000 -0.00051 -0.00051 2.73953 D43 0.01238 0.00000 0.00000 -0.00019 -0.00019 0.01219 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-1.394168D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1148 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1146 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4112 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2127 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9047 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.5865 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6514 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.0706 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8846 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6536 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9029 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.8893 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2179 -DE/DX = 0.0 ! ! A11 A(5,4,7) 90.0712 -DE/DX = 0.0 ! ! A12 A(6,4,7) 89.5677 -DE/DX = 0.0 ! ! A13 A(4,7,8) 87.3473 -DE/DX = 0.0 ! ! A14 A(4,7,9) 102.056 -DE/DX = 0.0 ! ! A15 A(4,7,10) 99.9378 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3701 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.7706 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9656 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1438 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7118 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3395 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3399 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.709 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1457 -DE/DX = 0.0 ! ! A25 A(1,14,12) 99.9294 -DE/DX = 0.0 ! ! A26 A(1,14,15) 87.3733 -DE/DX = 0.0 ! ! A27 A(1,14,16) 102.0646 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.7634 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.9659 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3672 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5269 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0437 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 102.0018 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0272 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.5977 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -102.4442 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 102.4935 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -101.936 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 0.0221 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -175.0164 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -53.2169 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 60.1241 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 70.7708 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -167.4297 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -54.0887 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -52.0888 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 69.7108 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -176.9483 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -69.7522 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 176.9097 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) 52.0505 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 167.3844 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 54.0464 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -70.8129 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) 53.1664 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -60.1716 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 174.9691 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) 109.9346 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) -59.622 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -157.0135 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 33.4299 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -0.7012 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -170.2579 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 169.7406 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 0.0029 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.0006 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -169.7382 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 59.6219 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -33.4542 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 170.2626 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -109.9311 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 156.9928 -DE/DX = 0.0 ! ! 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ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 16:50:05 2017.