Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5376. 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-Oct-2016 ****************************************** %chk=H:\Transition States\Exercise 1\TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81461 -0.02809 0. H -1.34402 -0.58202 0.76505 H -0.65247 -0.58159 -0.91703 C -0.81059 1.35366 -0.00115 H -0.645 1.90479 -0.91899 H -1.33642 1.91195 0.76326 C 1.01948 -0.75216 0.76308 H 0.70564 -0.38138 1.73386 H 0.9027 -1.82224 0.65416 C 1.90196 -0.04995 -0.03185 H 2.48632 -0.56881 -0.79124 C 1.90619 1.36115 -0.03145 H 2.49408 1.87692 -0.79024 C 1.0275 2.06819 0.76334 H 0.71055 1.69869 1.73368 H 0.91693 3.13895 0.65482 Add virtual bond connecting atoms C7 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C4 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(1,7) 2.1143 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(4,14) 2.1151 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0855 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) 1.4111 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) 114.1983 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9031 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 89.6522 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6494 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 90.0406 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.8913 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6562 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9026 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 109.8799 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2073 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 90.0878 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 89.5801 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 87.4205 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 102.049 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 99.9385 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3693 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.7554 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9566 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 120.1433 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7093 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.3431 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 118.3429 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 120.7098 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.1428 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 99.9113 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 87.3847 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 102.0798 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.7617 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.9616 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3708 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5177 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0278 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 101.9951 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0162 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.5293 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -102.5034 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 102.4156 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -102.0388 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,14) -0.0716 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -53.1751 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 60.1774 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -174.9754 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -167.3736 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) -54.0212 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 70.8261 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 69.7803 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -176.8672 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) -52.02 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) 52.133 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -69.6659 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 176.9864 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) -70.7381 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 167.463 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 54.1153 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) 175.0545 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 53.2556 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -60.0921 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) -109.9098 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) 59.651 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 156.9536 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -33.4856 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) 0.7141 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 170.2749 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -169.7763 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.0333 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -0.0314 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 169.7116 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,4) -59.6112 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 33.4669 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -170.256 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) 109.9478 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -156.9742 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -0.6971 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 -0.814607 -0.028090 0.000000 2 1 0 -1.344019 -0.582021 0.765054 3 1 0 -0.652471 -0.581594 -0.917035 4 6 0 -0.810590 1.353663 -0.001153 5 1 0 -0.644996 1.904785 -0.918985 6 1 0 -1.336421 1.911951 0.763263 7 6 0 1.019475 -0.752164 0.763080 8 1 0 0.705640 -0.381375 1.733857 9 1 0 0.902699 -1.822236 0.654162 10 6 0 1.901962 -0.049953 -0.031850 11 1 0 2.486320 -0.568813 -0.791242 12 6 0 1.906194 1.361155 -0.031453 13 1 0 2.494076 1.876925 -0.790237 14 6 0 1.027497 2.068194 0.763342 15 1 0 0.710553 1.698686 1.733682 16 1 0 0.916927 3.138949 0.654820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082786 0.000000 3 H 1.083332 1.818698 0.000000 4 C 1.381759 2.149068 2.146872 0.000000 5 H 2.146930 3.083639 2.486392 1.083316 0.000000 6 H 2.149097 2.493984 3.083659 1.082828 1.818813 7 C 2.114339 2.369612 2.376401 2.892697 3.557975 8 H 2.332857 2.275948 2.985260 2.884366 3.753441 9 H 2.568273 2.568691 2.535036 3.667578 4.331379 10 C 2.716843 3.384456 2.755235 3.054343 3.330917 11 H 3.437231 4.134456 3.141336 3.897404 3.992511 12 C 3.055118 3.869656 3.332461 2.716963 2.755326 13 H 3.898838 4.816256 3.995141 3.437626 3.141835 14 C 2.893171 3.556364 3.559120 2.115081 2.377848 15 H 2.883318 3.218871 3.752840 2.332932 2.986074 16 H 3.668396 4.355415 4.333149 2.569408 2.537642 6 7 8 9 10 6 H 0.000000 7 C 3.556368 0.000000 8 H 3.220467 1.085534 0.000000 9 H 4.355424 1.081922 1.811258 0.000000 10 C 3.868901 1.379781 2.158413 2.147121 0.000000 11 H 4.814978 2.145033 3.095492 2.483569 1.089663 12 C 3.383711 2.425627 2.755732 3.407499 1.411114 13 H 4.133679 3.391069 3.830075 4.278150 2.153743 14 C 2.369076 2.820369 2.654407 3.893962 2.425606 15 H 2.275368 2.654084 2.080067 3.687706 2.755775 16 H 2.568046 3.893969 3.688041 4.961206 3.407478 11 12 13 14 15 11 H 0.000000 12 C 2.153740 0.000000 13 H 2.445750 1.089669 0.000000 14 C 3.390973 1.379751 2.145006 0.000000 15 H 3.830161 2.158515 3.095625 1.085610 0.000000 16 H 4.278035 2.147131 2.483606 1.081905 1.811323 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 1.458474 0.687048 -0.253459 2 1 0 1.987886 1.240979 0.511595 3 1 0 1.296338 1.240553 -1.170494 4 6 0 1.454457 -0.694704 -0.254613 5 1 0 1.288864 -1.245827 -1.172445 6 1 0 1.980288 -1.252992 0.509804 7 6 0 -0.375608 1.411122 0.509621 8 1 0 -0.061773 1.040333 1.480397 9 1 0 -0.258832 2.481195 0.400703 10 6 0 -1.258094 0.708911 -0.285310 11 1 0 -1.842452 1.227771 -1.044701 12 6 0 -1.262327 -0.702196 -0.284912 13 1 0 -1.850209 -1.217966 -1.043697 14 6 0 -0.383629 -1.409235 0.509883 15 1 0 -0.066686 -1.039727 1.480223 16 1 0 -0.273059 -2.479990 0.401360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993144 3.8661910 2.4557423 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.756116514609 1.298333022647 -0.478968942595 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 3.756560901709 2.345110364546 0.966774482445 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 2.449724422789 2.344304883233 -2.211913228769 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 2.748525115671 -1.312801125959 -0.481148552716 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 2.435599378438 -2.354271661003 -2.215599725407 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 3.742202740792 -2.367812640341 0.963389132565 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 -0.709796383172 2.666634136161 0.963043350477 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 -0.116734047593 1.965945306572 2.797545544150 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 -0.489120880781 4.688778614471 0.757218159535 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 -2.377453915064 1.339648389981 -0.539157041180 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 -3.481730161810 2.320150685978 -1.974198833746 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 -2.385451793904 -1.326958688155 -0.538405969529 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 -3.496388468239 -2.301622966260 -1.972300906202 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 -0.724954330782 -2.663069060131 0.963538591005 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 -0.126017937457 -1.964799850724 2.797215352302 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 -0.516007192001 -4.686502783735 0.758461410358 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 144.0478504484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860261599 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-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=5.64D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.66D-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 -- -1.05767 -0.95266 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.27705 0.50632 0.11886 -0.12780 0.40903 2 1PX -0.04614 0.04440 -0.03267 -0.05716 0.03782 3 1PY -0.06270 -0.14406 0.08543 0.08339 0.27834 4 1PZ 0.01249 -0.00521 0.01093 0.06223 -0.00303 5 2 H 1S 0.11320 0.21078 0.07907 -0.01896 0.28971 6 3 H 1S 0.11896 0.19672 0.08194 -0.05925 0.27199 7 4 C 1S 0.27698 0.50608 -0.11986 -0.12820 -0.40899 8 1PX -0.04574 0.04528 0.03298 -0.05759 -0.03606 9 1PY 0.06300 0.14398 0.08491 -0.08288 0.27855 10 1PZ 0.01262 -0.00498 -0.01091 0.06215 0.00338 11 5 H 1S 0.11889 0.19654 -0.08224 -0.05956 -0.27195 12 6 H 1S 0.11318 0.21060 -0.07957 -0.01914 -0.28970 13 7 C 1S 0.34945 -0.08889 0.47065 0.36857 -0.04153 14 1PX -0.04174 0.11793 -0.05608 0.05875 0.16483 15 1PY -0.09834 0.03949 0.01130 0.08478 0.02262 16 1PZ -0.05785 0.03540 -0.05759 0.12108 0.05061 17 8 H 1S 0.16157 -0.00764 0.17524 0.23629 0.03377 18 9 H 1S 0.12149 -0.01608 0.22684 0.21646 0.00729 19 10 C 1S 0.42080 -0.30375 0.28800 -0.26976 -0.18305 20 1PX 0.08899 0.01614 0.08368 0.15045 0.01554 21 1PY -0.06875 0.06956 0.20440 0.20345 -0.12125 22 1PZ 0.05905 -0.01159 0.06470 0.17736 -0.00881 23 11 H 1S 0.13873 -0.12350 0.13526 -0.18314 -0.11896 24 12 C 1S 0.42074 -0.30425 -0.28768 -0.26952 0.18331 25 1PX 0.08939 0.01556 -0.08255 0.14931 -0.01651 26 1PY 0.06829 -0.06931 0.20491 -0.20442 -0.12100 27 1PZ 0.05897 -0.01165 -0.06471 0.17745 0.00863 28 13 H 1S 0.13870 -0.12373 -0.13513 -0.18300 0.11922 29 14 C 1S 0.34929 -0.08972 -0.47050 0.36876 0.04118 30 1PX -0.04121 0.11774 0.05599 0.05819 -0.16471 31 1PY 0.09858 -0.04014 0.01098 -0.08508 0.02351 32 1PZ -0.05785 0.03553 0.05756 0.12101 -0.05071 33 15 H 1S 0.16152 -0.00789 -0.17520 0.23630 -0.03408 34 16 H 1S 0.12141 -0.01649 -0.22678 0.21656 -0.00740 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.14373 0.01024 -0.00307 -0.02075 0.02213 2 1PX 0.03219 0.00583 0.20042 -0.10935 -0.11738 3 1PY 0.09350 0.09579 0.04367 0.19128 -0.56102 4 1PZ -0.04953 -0.13620 0.42621 -0.22182 -0.03032 5 2 H 1S 0.07770 -0.02124 0.28214 -0.07458 -0.25520 6 3 H 1S 0.12460 0.11911 -0.24213 0.19870 -0.17007 7 4 C 1S -0.14377 0.01043 -0.00302 -0.02073 0.02204 8 1PX -0.03145 0.00534 0.20016 -0.11045 -0.11398 9 1PY 0.09377 -0.09571 -0.04556 -0.19026 0.56176 10 1PZ 0.04990 -0.13624 0.42610 -0.22214 -0.02952 11 5 H 1S -0.12481 0.11912 -0.24207 0.19874 -0.17005 12 6 H 1S -0.07757 -0.02103 0.28217 -0.07455 -0.25523 13 7 C 1S -0.23982 0.06011 -0.00910 -0.00431 0.02889 14 1PX -0.15011 -0.01441 0.08321 0.24100 0.00965 15 1PY -0.11874 0.34630 0.09845 0.04758 0.04816 16 1PZ -0.25309 -0.15544 0.15902 0.30682 0.14800 17 8 H 1S -0.24394 -0.14809 0.10477 0.23677 0.10559 18 9 H 1S -0.18740 0.26318 0.05771 0.03528 0.03328 19 10 C 1S 0.28065 0.00138 0.02506 -0.01990 -0.01970 20 1PX -0.06994 -0.12929 -0.20773 -0.18738 -0.13977 21 1PY 0.16682 0.29756 -0.03742 -0.28554 0.05572 22 1PZ -0.11755 -0.23174 -0.13219 -0.16020 -0.07049 23 11 H 1S 0.25968 0.24391 0.13822 0.04731 0.10195 24 12 C 1S -0.28058 0.00139 0.02507 -0.01991 -0.01985 25 1PX 0.07098 -0.13111 -0.20757 -0.18563 -0.14076 26 1PY 0.16645 -0.29691 0.03858 0.28658 -0.05498 27 1PZ 0.11729 -0.23154 -0.13235 -0.16014 -0.07119 28 13 H 1S -0.25958 0.24391 0.13835 0.04720 0.10255 29 14 C 1S 0.23983 0.06013 -0.00932 -0.00415 0.02866 30 1PX 0.14965 -0.01653 0.08292 0.24083 0.00976 31 1PY -0.11959 -0.34620 -0.09895 -0.04870 -0.04991 32 1PZ 0.25298 -0.15526 0.15868 0.30686 0.14767 33 15 H 1S 0.24388 -0.14807 0.10451 0.23696 0.10494 34 16 H 1S 0.18748 0.26312 0.05771 0.03524 0.03451 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.02236 -0.01002 0.00114 0.00354 0.00033 2 1PX -0.00059 -0.30448 -0.11662 0.16808 0.15840 3 1PY -0.00455 -0.03345 0.00273 -0.10911 0.00016 4 1PZ -0.04523 0.18717 -0.27136 -0.04945 0.37589 5 2 H 1S -0.03536 -0.02692 -0.20519 -0.00887 0.28238 6 3 H 1S 0.02400 -0.08993 0.20054 -0.03128 -0.27949 7 4 C 1S 0.02237 -0.01009 -0.00102 0.00362 -0.00035 8 1PX -0.00005 -0.30193 0.12179 0.16866 -0.15881 9 1PY -0.00252 0.03495 0.00091 0.10818 0.00177 10 1PZ 0.04564 0.19210 0.26825 -0.04920 -0.37558 11 5 H 1S -0.02490 -0.09351 -0.19902 -0.03133 0.27934 12 6 H 1S 0.03454 -0.02307 0.20571 -0.00884 -0.28241 13 7 C 1S -0.05071 0.00756 0.05256 0.00570 0.01055 14 1PX 0.08910 0.31228 -0.11623 -0.07322 -0.10563 15 1PY 0.48445 0.04520 0.01144 0.33020 0.05739 16 1PZ -0.11747 -0.22839 -0.29297 -0.03718 -0.23695 17 8 H 1S -0.18652 -0.09272 -0.19982 -0.15835 -0.18463 18 9 H 1S 0.34738 0.08518 0.05318 0.26972 0.06277 19 10 C 1S -0.06370 -0.02361 -0.06535 0.04698 -0.02028 20 1PX -0.14286 0.28619 0.24857 -0.04376 0.14730 21 1PY 0.00455 -0.18598 -0.02475 -0.38692 0.00478 22 1PZ -0.20166 -0.27434 0.20917 0.19839 0.13751 23 11 H 1S 0.12717 -0.05668 -0.27223 -0.22231 -0.16200 24 12 C 1S 0.06361 -0.02256 0.06579 0.04694 0.02027 25 1PX 0.14275 0.28305 -0.25372 -0.04098 -0.14700 26 1PY 0.00359 0.18365 -0.02604 0.38730 0.00599 27 1PZ 0.20107 -0.27798 -0.20413 0.19844 -0.13767 28 13 H 1S -0.12679 -0.05223 0.27292 -0.22265 0.16182 29 14 C 1S 0.05080 0.00652 -0.05274 0.00577 -0.01046 30 1PX -0.08593 0.31355 0.11133 -0.07520 0.10640 31 1PY 0.48493 -0.04748 0.01151 -0.32962 0.05648 32 1PZ 0.11763 -0.22408 0.29652 -0.03744 0.23655 33 15 H 1S 0.18684 -0.08979 0.20115 -0.15863 0.18440 34 16 H 1S -0.34728 0.08467 -0.05444 0.26965 -0.06236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.02410 -0.07563 -0.04518 -0.07028 0.05853 2 1PX 0.22716 0.47261 0.21251 0.48742 -0.34845 3 1PY 0.02015 -0.10165 -0.04251 -0.07168 0.05726 4 1PZ -0.11269 -0.18377 -0.09026 -0.19737 0.14661 5 2 H 1S 0.05190 -0.01107 -0.04862 0.04296 0.00080 6 3 H 1S 0.07530 -0.02497 -0.04292 0.03116 -0.00188 7 4 C 1S -0.02703 -0.07455 -0.04553 0.06992 -0.05841 8 1PX -0.20860 0.48177 0.21571 -0.48679 0.34850 9 1PY 0.02523 0.09824 0.04177 -0.06886 0.05536 10 1PZ 0.10533 -0.18788 -0.09152 0.19680 -0.14647 11 5 H 1S -0.07607 -0.02204 -0.04259 -0.03137 0.00198 12 6 H 1S -0.05239 -0.00908 -0.04846 -0.04314 -0.00079 13 7 C 1S -0.05668 0.04563 0.08128 0.01841 -0.04937 14 1PX -0.46675 0.04415 0.47948 -0.02889 -0.34791 15 1PY 0.16063 -0.04145 -0.14609 -0.00672 0.09934 16 1PZ 0.26492 0.03733 -0.28340 0.02074 0.17988 17 8 H 1S -0.00467 0.09716 -0.01224 0.07274 0.01733 18 9 H 1S 0.04112 -0.00946 -0.00711 0.00190 -0.02128 19 10 C 1S -0.00063 -0.00639 0.00428 -0.01678 -0.05366 20 1PX -0.19977 0.34589 -0.22964 0.34307 0.30382 21 1PY 0.03554 -0.02367 0.04812 -0.01027 -0.00389 22 1PZ 0.24817 -0.30145 0.20963 -0.29184 -0.29845 23 11 H 1S -0.05360 0.00762 0.03355 0.01113 0.00103 24 12 C 1S 0.00033 -0.00636 0.00422 0.01678 0.05369 25 1PX 0.21333 0.33759 -0.22816 -0.34423 -0.30356 26 1PY 0.03496 0.02005 -0.04657 -0.00831 -0.00190 27 1PZ -0.25997 -0.29169 0.20841 0.29317 0.29855 28 13 H 1S 0.05385 0.00567 0.03354 -0.01084 -0.00099 29 14 C 1S 0.05840 0.04328 0.08134 -0.01800 0.04917 30 1PX 0.46908 0.02624 0.48015 0.03160 0.34804 31 1PY 0.15941 0.03506 0.14327 -0.00613 0.09706 32 1PZ -0.26376 0.04768 -0.28384 -0.02232 -0.17992 33 15 H 1S 0.00855 0.09689 -0.01182 -0.07276 -0.01734 34 16 H 1S -0.04151 -0.00795 -0.00709 -0.00183 0.02127 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20970 0.21010 0.21629 1 1 C 1S -0.01085 0.00308 -0.20546 -0.02233 0.01608 2 1PX 0.00032 -0.01139 0.06786 -0.17319 -0.00043 3 1PY 0.02360 0.00203 0.62703 -0.02828 0.01641 4 1PZ -0.00047 -0.00453 -0.03045 -0.39901 -0.04759 5 2 H 1S -0.00910 0.00530 -0.16037 0.41447 0.02789 6 3 H 1S -0.00332 -0.00751 -0.17117 -0.36373 -0.06324 7 4 C 1S 0.01090 0.00311 0.20492 -0.02757 0.01633 8 1PX -0.00016 -0.01145 -0.06840 -0.17133 -0.00047 9 1PY 0.02357 -0.00169 0.62788 0.01434 -0.01600 10 1PZ 0.00050 -0.00455 0.02156 -0.39951 -0.04757 11 5 H 1S 0.00325 -0.00744 0.16205 -0.36765 -0.06321 12 6 H 1S 0.00906 0.00545 0.17052 0.41037 0.02782 13 7 C 1S -0.03958 -0.14398 0.02899 -0.01885 0.14549 14 1PX 0.13078 0.22038 -0.00097 0.00923 -0.11080 15 1PY 0.22558 0.08858 0.00252 0.03982 -0.40367 16 1PZ 0.02718 0.31205 0.00520 -0.01844 0.07966 17 8 H 1S 0.07509 -0.20599 -0.01897 0.03879 -0.28582 18 9 H 1S -0.24693 0.04565 -0.02704 -0.02791 0.29811 19 10 C 1S -0.14337 0.07229 0.00660 0.02381 -0.24213 20 1PX 0.05898 0.29672 0.00646 0.00102 -0.07298 21 1PY 0.56911 0.06126 -0.03679 0.01761 -0.15047 22 1PZ 0.04733 0.29527 -0.00633 0.00458 -0.06992 23 11 H 1S -0.11067 0.31070 0.01411 -0.02086 0.16592 24 12 C 1S 0.14346 0.07201 -0.00589 0.02423 -0.24187 25 1PX -0.05538 0.29658 -0.00676 0.00128 -0.07166 26 1PY 0.56937 -0.06326 -0.03725 -0.01677 0.15094 27 1PZ -0.04745 0.29508 0.00636 0.00454 -0.06956 28 13 H 1S 0.11083 0.31073 -0.01488 -0.02058 0.16624 29 14 C 1S 0.03953 -0.14391 -0.02940 -0.01838 0.14543 30 1PX -0.12931 0.22004 0.00117 0.00911 -0.10799 31 1PY 0.22619 -0.08986 0.00137 -0.03989 0.40431 32 1PZ -0.02697 0.31189 -0.00580 -0.01809 0.08012 33 15 H 1S -0.07524 -0.20594 0.02007 0.03826 -0.28643 34 16 H 1S 0.24686 0.04542 0.02613 -0.02839 0.29820 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.00711 0.08885 0.09933 -0.47057 0.02673 2 1PX 0.01923 0.03843 0.02269 -0.13194 -0.00509 3 1PY -0.00774 -0.02394 0.06770 0.03164 -0.04024 4 1PZ -0.00258 0.01450 -0.01971 -0.06236 -0.02914 5 2 H 1S -0.00325 -0.07159 -0.07812 0.40761 0.02325 6 3 H 1S -0.00421 -0.03585 -0.10366 0.25274 -0.01878 7 4 C 1S -0.00715 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0.09230 0.00076 0.10159 -0.31174 14 1PX -0.12616 0.00555 0.04606 -0.02312 15 1PY 0.14301 0.02423 -0.01168 0.08972 16 1PZ -0.22864 -0.00944 0.05700 -0.17374 17 8 H 1S 0.17179 0.01364 -0.12837 0.38453 18 9 H 1S -0.19863 -0.02564 -0.06129 0.10418 19 10 C 1S -0.29848 0.01288 0.01732 -0.06278 20 1PX 0.06717 0.00957 -0.03853 0.19779 21 1PY -0.24316 -0.02353 0.01537 -0.05267 22 1PZ 0.12812 0.01354 -0.02873 0.26141 23 11 H 1S 0.39626 0.01013 -0.05131 0.28385 24 12 C 1S -0.29792 -0.01236 0.01769 0.06262 25 1PX 0.06899 -0.01115 -0.03846 -0.19815 26 1PY 0.24376 -0.02390 -0.01445 -0.05151 27 1PZ 0.12832 -0.01460 -0.02848 -0.26119 28 13 H 1S 0.39657 -0.01190 -0.05114 -0.28361 29 14 C 1S 0.09263 0.00324 0.10169 0.31162 30 1PX -0.12704 -0.00374 0.04622 0.02372 31 1PY -0.14359 0.02455 0.01082 0.08962 32 1PZ -0.22871 0.01148 0.05662 0.17344 33 15 H 1S 0.17210 -0.01844 -0.12802 -0.38425 34 16 H 1S -0.19988 0.02306 -0.06200 -0.10417 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11899 2 1PX 0.01129 1.02290 3 1PY 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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 1.07117 17 8 H 1S 0.00000 0.85081 18 9 H 1S 0.00000 0.00000 0.86535 19 10 C 1S 0.00000 0.00000 0.00000 1.10057 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00945 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 0.99325 22 1PZ 0.00000 1.05075 23 11 H 1S 0.00000 0.00000 0.86248 24 12 C 1S 0.00000 0.00000 0.00000 1.10057 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00966 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 0.99293 27 1PZ 0.00000 1.05065 28 13 H 1S 0.00000 0.00000 0.86251 29 14 C 1S 0.00000 0.00000 0.00000 1.12399 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98529 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 1.08814 32 1PZ 0.00000 1.07113 33 15 H 1S 0.00000 0.00000 0.85078 34 16 H 1S 0.00000 0.00000 0.00000 0.86533 Gross orbital populations: 1 1 1 C 1S 1.11899 2 1PX 1.02290 3 1PY 1.02271 4 1PZ 1.11578 5 2 H 1S 0.86255 6 3 H 1S 0.85613 7 4 C 1S 1.11902 8 1PX 1.02279 9 1PY 1.02279 10 1PZ 1.11566 11 5 H 1S 0.85615 12 6 H 1S 0.86255 13 7 C 1S 1.12396 14 1PX 0.98509 15 1PY 1.08813 16 1PZ 1.07117 17 8 H 1S 0.85081 18 9 H 1S 0.86535 19 10 C 1S 1.10057 20 1PX 1.00945 21 1PY 0.99325 22 1PZ 1.05075 23 11 H 1S 0.86248 24 12 C 1S 1.10057 25 1PX 1.00966 26 1PY 0.99293 27 1PZ 1.05065 28 13 H 1S 0.86251 29 14 C 1S 1.12399 30 1PX 0.98529 31 1PY 1.08814 32 1PZ 1.07113 33 15 H 1S 0.85078 34 16 H 1S 0.86533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280376 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862554 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856135 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280263 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856147 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 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 4.268350 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850807 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865346 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.154025 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862485 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153802 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 0.862506 0.000000 0.000000 0.000000 14 C 0.000000 4.268549 0.000000 0.000000 15 H 0.000000 0.000000 0.850777 0.000000 16 H 0.000000 0.000000 0.000000 0.865330 Mulliken charges: 1 1 C -0.280376 2 H 0.137446 3 H 0.143865 4 C -0.280263 5 H 0.143853 6 H 0.137452 7 C -0.268350 8 H 0.149193 9 H 0.134654 10 C -0.154025 11 H 0.137515 12 C -0.153802 13 H 0.137494 14 C -0.268549 15 H 0.149223 16 H 0.134670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000936 4 C 0.001042 7 C 0.015496 10 C -0.016510 12 C -0.016309 14 C 0.015344 APT charges: 1 1 C -0.280376 2 H 0.137446 3 H 0.143865 4 C -0.280263 5 H 0.143853 6 H 0.137452 7 C -0.268350 8 H 0.149193 9 H 0.134654 10 C -0.154025 11 H 0.137515 12 C -0.153802 13 H 0.137494 14 C -0.268549 15 H 0.149223 16 H 0.134670 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000936 4 C 0.001042 7 C 0.015496 10 C -0.016510 12 C -0.016309 14 C 0.015344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= -0.0012 Z= 0.1479 Tot= 0.5517 N-N= 1.440478504484D+02 E-N=-2.461456596596D+02 KE=-2.102707979424D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057672 -1.075217 2 O -0.952663 -0.971429 3 O -0.926211 -0.941254 4 O -0.805961 -0.818324 5 O -0.751844 -0.777571 6 O -0.656489 -0.680199 7 O -0.619271 -0.613098 8 O -0.588253 -0.586490 9 O -0.530474 -0.499586 10 O -0.512351 -0.489813 11 O -0.501743 -0.505144 12 O -0.462287 -0.453820 13 O -0.461046 -0.480586 14 O -0.440226 -0.447713 15 O -0.429248 -0.457706 16 O -0.327551 -0.360859 17 O -0.325330 -0.354731 18 V 0.017322 -0.260070 19 V 0.030664 -0.254563 20 V 0.098261 -0.218326 21 V 0.184945 -0.168034 22 V 0.193655 -0.188135 23 V 0.209700 -0.151713 24 V 0.210096 -0.237054 25 V 0.216293 -0.211595 26 V 0.218226 -0.178891 27 V 0.224919 -0.243712 28 V 0.229009 -0.244547 29 V 0.234953 -0.245864 30 V 0.238252 -0.189019 31 V 0.239726 -0.207086 32 V 0.244455 -0.201757 33 V 0.244617 -0.228599 34 V 0.249278 -0.209637 Total kinetic energy from orbitals=-2.102707979424D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.480 0.022 60.147 7.643 -0.021 24.972 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 0.000016690 0.000008127 -0.000032460 2 1 0.000012470 0.000001528 0.000017043 3 1 -0.000023647 0.000003545 -0.000020391 4 6 -0.000000979 0.000015299 0.000049464 5 1 0.000007658 -0.000002063 0.000004939 6 1 -0.000007710 -0.000009328 -0.000021421 7 6 0.000009195 -0.000017784 0.000000865 8 1 -0.000018694 0.000002536 0.000014828 9 1 -0.000000023 -0.000005086 0.000003410 10 6 0.000015122 0.000012084 -0.000000729 11 1 0.000004435 -0.000000231 0.000004386 12 6 -0.000009212 -0.000010093 -0.000016274 13 1 -0.000002627 0.000000234 -0.000001958 14 6 -0.000000637 -0.000015700 0.000020466 15 1 0.000005230 0.000018536 -0.000020137 16 1 -0.000007271 -0.000001603 -0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049464 RMS 0.000014143 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025835 RMS 0.000007670 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 --- -0.10198 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03031 0.03066 0.03218 0.04148 0.04158 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08994 0.10733 Eigenvalues --- 0.11015 0.12592 0.13265 0.25789 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40487 0.56160 Eigenvalues --- 0.56702 0.64386 Eigenvectors required to have negative eigenvalues: R4 R7 R3 R12 D5 1 -0.59272 -0.59259 0.16022 -0.15736 -0.15630 D1 D31 D39 R10 R14 1 0.15607 -0.13977 0.13967 0.13645 0.13635 RFO step: Lambda0=1.656031215D-10 Lambda=-1.63910334D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059782 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 R2 2.04720 0.00001 0.00000 0.00000 0.00000 2.04720 R3 2.61115 0.00000 0.00000 0.00000 0.00000 2.61114 R4 3.99552 0.00001 0.00000 0.00074 0.00074 3.99626 R5 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R6 2.04625 -0.00002 0.00000 -0.00006 -0.00006 2.04619 R7 3.99692 -0.00001 0.00000 -0.00066 -0.00066 3.99626 R8 2.05136 0.00002 0.00000 0.00005 0.00005 2.05141 R9 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.60741 0.00002 0.00000 -0.00003 -0.00003 2.60738 R11 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R12 2.66662 0.00000 0.00000 -0.00001 -0.00001 2.66661 R13 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R14 2.60735 0.00000 0.00000 0.00003 0.00003 2.60738 R15 2.05151 -0.00003 0.00000 -0.00010 -0.00010 2.05141 R16 2.04450 0.00000 0.00000 0.00003 0.00003 2.04454 A1 1.99314 0.00001 0.00000 0.00011 0.00011 1.99325 A2 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A3 1.56473 -0.00001 0.00000 -0.00072 -0.00072 1.56401 A4 2.10573 -0.00001 0.00000 0.00001 0.00001 2.10574 A5 1.57150 0.00002 0.00000 0.00058 0.00058 1.57208 A6 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91790 A7 2.10585 -0.00001 0.00000 -0.00011 -0.00011 2.10574 A8 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A9 1.91777 0.00000 0.00000 0.00013 0.00013 1.91790 A10 1.99329 0.00000 0.00000 -0.00005 -0.00005 1.99325 A11 1.57233 -0.00001 0.00000 -0.00024 -0.00024 1.57209 A12 1.56347 0.00001 0.00000 0.00054 0.00054 1.56401 A13 1.52578 -0.00001 0.00000 -0.00040 -0.00040 1.52537 A14 1.78109 0.00001 0.00000 0.00025 0.00025 1.78134 A15 1.74426 -0.00001 0.00000 -0.00025 -0.00025 1.74401 A16 1.97867 0.00000 0.00000 -0.00005 -0.00005 1.97862 A17 2.12503 0.00001 0.00000 0.00017 0.00017 2.12521 A18 2.11109 0.00000 0.00000 0.00004 0.00004 2.11113 A19 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A20 2.10677 0.00000 0.00000 0.00007 0.00007 2.10684 A21 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06545 A22 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A23 2.10678 0.00000 0.00000 0.00006 0.00006 2.10684 A24 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A25 1.74378 0.00000 0.00000 0.00023 0.00023 1.74401 A26 1.52515 0.00000 0.00000 0.00022 0.00022 1.52537 A27 1.78163 -0.00001 0.00000 -0.00029 -0.00029 1.78134 A28 2.12514 0.00000 0.00000 0.00006 0.00006 2.12521 A29 2.11118 0.00001 0.00000 -0.00005 -0.00005 2.11113 A30 1.97869 0.00000 0.00000 -0.00008 -0.00008 1.97862 D1 -2.71430 -0.00001 0.00000 0.00001 0.00001 -2.71429 D2 0.00049 -0.00001 0.00000 -0.00049 -0.00049 0.00000 D3 1.78015 0.00000 0.00000 0.00028 0.00028 1.78043 D4 -0.00028 -0.00001 0.00000 0.00028 0.00028 0.00000 D5 2.71450 -0.00002 0.00000 -0.00021 -0.00021 2.71429 D6 -1.78902 -0.00001 0.00000 0.00055 0.00055 -1.78847 D7 1.78749 0.00001 0.00000 0.00098 0.00098 1.78847 D8 -1.78091 0.00000 0.00000 0.00048 0.00048 -1.78043 D9 -0.00125 0.00001 0.00000 0.00125 0.00125 0.00000 D10 -0.92808 0.00001 0.00000 -0.00046 -0.00046 -0.92854 D11 1.05029 0.00000 0.00000 -0.00058 -0.00058 1.04971 D12 -3.05390 0.00000 0.00000 -0.00055 -0.00055 -3.05444 D13 -2.92122 0.00000 0.00000 -0.00056 -0.00056 -2.92178 D14 -0.94285 0.00000 0.00000 -0.00069 -0.00069 -0.94354 D15 1.23615 0.00000 0.00000 -0.00066 -0.00066 1.23549 D16 1.21790 0.00000 0.00000 -0.00081 -0.00081 1.21709 D17 -3.08692 0.00000 0.00000 -0.00094 -0.00094 -3.08785 D18 -0.90792 -0.00001 0.00000 -0.00090 -0.00090 -0.90882 D19 0.90989 -0.00001 0.00000 -0.00107 -0.00107 0.90882 D20 -1.21590 -0.00001 0.00000 -0.00119 -0.00119 -1.21708 D21 3.08900 -0.00001 0.00000 -0.00114 -0.00114 3.08785 D22 -1.23461 0.00000 0.00000 -0.00088 -0.00088 -1.23549 D23 2.92278 0.00000 0.00000 -0.00099 -0.00099 2.92179 D24 0.94449 0.00000 0.00000 -0.00095 -0.00095 0.94354 D25 3.05528 0.00000 0.00000 -0.00083 -0.00083 3.05445 D26 0.92949 0.00000 0.00000 -0.00095 -0.00095 0.92854 D27 -1.04880 0.00000 0.00000 -0.00090 -0.00090 -1.04971 D28 -1.91829 -0.00001 0.00000 -0.00043 -0.00043 -1.91871 D29 1.04111 -0.00001 0.00000 -0.00042 -0.00042 1.04069 D30 2.73936 0.00001 0.00000 0.00017 0.00017 2.73953 D31 -0.58443 0.00000 0.00000 0.00018 0.00018 -0.58425 D32 0.01246 0.00000 0.00000 -0.00027 -0.00027 0.01219 D33 2.97186 0.00000 0.00000 -0.00026 -0.00026 2.97159 D34 -2.96315 0.00001 0.00000 0.00054 0.00054 -2.96261 D35 -0.00058 0.00001 0.00000 0.00058 0.00058 0.00000 D36 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D37 2.96203 0.00001 0.00000 0.00059 0.00059 2.96261 D38 -1.04041 -0.00001 0.00000 -0.00028 -0.00028 -1.04069 D39 0.58411 0.00000 0.00000 0.00014 0.00014 0.58425 D40 -2.97153 0.00000 0.00000 -0.00007 -0.00007 -2.97159 D41 1.91895 0.00000 0.00000 -0.00024 -0.00024 1.91871 D42 -2.73972 0.00000 0.00000 0.00018 0.00018 -2.73953 D43 -0.01217 0.00000 0.00000 -0.00002 -0.00002 -0.01219 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-8.187237D-08 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 = 0.0 ! ! R4 R(1,7) 2.1143 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,14) 2.1151 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -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) 114.1983 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9031 -DE/DX = 0.0 ! ! A3 A(2,1,7) 89.6522 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6494 -DE/DX = 0.0 ! ! A5 A(3,1,7) 90.0406 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.8913 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6562 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9026 -DE/DX = 0.0 ! ! A9 A(1,4,14) 109.8799 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2073 -DE/DX = 0.0 ! ! A11 A(5,4,14) 90.0878 -DE/DX = 0.0 ! ! A12 A(6,4,14) 89.5801 -DE/DX = 0.0 ! ! A13 A(1,7,8) 87.4205 -DE/DX = 0.0 ! ! A14 A(1,7,9) 102.049 -DE/DX = 0.0 ! ! A15 A(1,7,10) 99.9385 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3693 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.7554 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9566 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1433 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7093 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3431 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3429 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.7098 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1428 -DE/DX = 0.0 ! ! A25 A(4,14,12) 99.9113 -DE/DX = 0.0 ! ! A26 A(4,14,15) 87.3847 -DE/DX = 0.0 ! ! A27 A(4,14,16) 102.0798 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.7617 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.9616 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3708 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5177 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0278 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 101.9951 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0162 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.5293 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -102.5034 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 102.4156 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -102.0388 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -0.0716 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -53.1751 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 60.1774 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -174.9754 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -167.3736 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -54.0212 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 70.8261 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 69.7803 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -176.8672 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -52.02 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 52.133 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -69.6659 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 176.9864 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -70.7381 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 167.463 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 54.1153 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 175.0545 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 53.2556 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -60.0921 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) -109.9098 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) 59.651 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 156.9536 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -33.4856 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 0.7141 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 170.2749 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -169.7763 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0333 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.0314 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 169.7116 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -59.6112 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 33.4669 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -170.256 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 109.9478 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -156.9742 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -0.6971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814607 -0.028090 0.000000 2 1 0 -1.344019 -0.582021 0.765054 3 1 0 -0.652471 -0.581594 -0.917035 4 6 0 -0.810590 1.353663 -0.001153 5 1 0 -0.644996 1.904785 -0.918985 6 1 0 -1.336421 1.911951 0.763263 7 6 0 1.019475 -0.752164 0.763080 8 1 0 0.705640 -0.381375 1.733857 9 1 0 0.902699 -1.822236 0.654162 10 6 0 1.901962 -0.049953 -0.031850 11 1 0 2.486320 -0.568813 -0.791242 12 6 0 1.906194 1.361155 -0.031453 13 1 0 2.494076 1.876925 -0.790237 14 6 0 1.027497 2.068194 0.763342 15 1 0 0.710553 1.698686 1.733682 16 1 0 0.916927 3.138949 0.654820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082786 0.000000 3 H 1.083332 1.818698 0.000000 4 C 1.381759 2.149068 2.146872 0.000000 5 H 2.146930 3.083639 2.486392 1.083316 0.000000 6 H 2.149097 2.493984 3.083659 1.082828 1.818813 7 C 2.114339 2.369612 2.376401 2.892697 3.557975 8 H 2.332857 2.275948 2.985260 2.884366 3.753441 9 H 2.568273 2.568691 2.535036 3.667578 4.331379 10 C 2.716843 3.384456 2.755235 3.054343 3.330917 11 H 3.437231 4.134456 3.141336 3.897404 3.992511 12 C 3.055118 3.869656 3.332461 2.716963 2.755326 13 H 3.898838 4.816256 3.995141 3.437626 3.141835 14 C 2.893171 3.556364 3.559120 2.115081 2.377848 15 H 2.883318 3.218871 3.752840 2.332932 2.986074 16 H 3.668396 4.355415 4.333149 2.569408 2.537642 6 7 8 9 10 6 H 0.000000 7 C 3.556368 0.000000 8 H 3.220467 1.085534 0.000000 9 H 4.355424 1.081922 1.811258 0.000000 10 C 3.868901 1.379781 2.158413 2.147121 0.000000 11 H 4.814978 2.145033 3.095492 2.483569 1.089663 12 C 3.383711 2.425627 2.755732 3.407499 1.411114 13 H 4.133679 3.391069 3.830075 4.278150 2.153743 14 C 2.369076 2.820369 2.654407 3.893962 2.425606 15 H 2.275368 2.654084 2.080067 3.687706 2.755775 16 H 2.568046 3.893969 3.688041 4.961206 3.407478 11 12 13 14 15 11 H 0.000000 12 C 2.153740 0.000000 13 H 2.445750 1.089669 0.000000 14 C 3.390973 1.379751 2.145006 0.000000 15 H 3.830161 2.158515 3.095625 1.085610 0.000000 16 H 4.278035 2.147131 2.483606 1.081905 1.811323 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 1.458474 0.687048 -0.253459 2 1 0 1.987886 1.240979 0.511595 3 1 0 1.296338 1.240553 -1.170494 4 6 0 1.454457 -0.694704 -0.254613 5 1 0 1.288864 -1.245827 -1.172445 6 1 0 1.980288 -1.252992 0.509804 7 6 0 -0.375608 1.411122 0.509621 8 1 0 -0.061773 1.040333 1.480397 9 1 0 -0.258832 2.481195 0.400703 10 6 0 -1.258094 0.708911 -0.285310 11 1 0 -1.842452 1.227771 -1.044701 12 6 0 -1.262327 -0.702196 -0.284912 13 1 0 -1.850209 -1.217966 -1.043697 14 6 0 -0.383629 -1.409235 0.509883 15 1 0 -0.066686 -1.039727 1.480223 16 1 0 -0.273059 -2.479990 0.401360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993144 3.8661910 2.4557423 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C6H10|BW1114|17-Oct-2016|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.81460675,-0.02808989, 0.|H,-1.34401912,-0.5820206,0.76505447|H,-0.65247104,-0.58159436,-0.91 703462|C,-0.81058955,1.35366279,-0.0011534|H,-0.64499638,1.90478526,-0 .91898543|H,-1.3364211,1.91195084,0.76326302|C,1.01947536,-0.75216366, 0.76308004|H,0.70564029,-0.3813751,1.73385679|H,0.90269891,-1.82223643 ,0.65416204|C,1.90196172,-0.04995305,-0.03185017|H,2.48631954,-0.56881 252,-0.79124158|C,1.90619402,1.36115464,-0.03145272|H,2.49407639,1.876 92476,-0.79023724|C,1.02749661,2.0681938,0.76334211|H,0.71055312,1.698 68565,1.73368206|H,0.91692655,3.13894881,0.65481994||Version=EM64W-G09 RevD.01|State=1-A|HF=0.1128603|RMSD=2.009e-009|RMSF=1.414e-005|Dipole= -0.2090927,0.0004598,0.0581846|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10 )]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 15:32:40 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition States\Exercise 1\TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.81460675,-0.02808989,0. H,0,-1.34401912,-0.5820206,0.76505447 H,0,-0.65247104,-0.58159436,-0.91703462 C,0,-0.81058955,1.35366279,-0.0011534 H,0,-0.64499638,1.90478526,-0.91898543 H,0,-1.3364211,1.91195084,0.76326302 C,0,1.01947536,-0.75216366,0.76308004 H,0,0.70564029,-0.3813751,1.73385679 H,0,0.90269891,-1.82223643,0.65416204 C,0,1.90196172,-0.04995305,-0.03185017 H,0,2.48631954,-0.56881252,-0.79124158 C,0,1.90619402,1.36115464,-0.03145272 H,0,2.49407639,1.87692476,-0.79023724 C,0,1.02749661,2.0681938,0.76334211 H,0,0.71055312,1.69868565,1.73368206 H,0,0.91692655,3.13894881,0.65481994 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(1,7) 2.1143 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(4,14) 2.1151 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0855 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) 1.4111 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) 114.1983 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9031 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 89.6522 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6494 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 90.0406 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.8913 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6562 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9026 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 109.8799 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2073 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 90.0878 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 89.5801 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 87.4205 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 102.049 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 99.9385 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3693 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.7554 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9566 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 120.1433 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7093 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.3431 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 118.3429 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 120.7098 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.1428 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 99.9113 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 87.3847 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 102.0798 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.7617 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.9616 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3708 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5177 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0278 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 101.9951 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0162 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.5293 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -102.5034 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 102.4156 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -102.0388 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,14) -0.0716 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -53.1751 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 60.1774 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -174.9754 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -167.3736 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) -54.0212 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 70.8261 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 69.7803 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -176.8672 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) -52.02 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) 52.133 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -69.6659 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 176.9864 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) -70.7381 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 167.463 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 54.1153 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) 175.0545 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 53.2556 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -60.0921 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) -109.9098 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) 59.651 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 156.9536 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -33.4856 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) 0.7141 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 170.2749 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -169.7763 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.0333 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -0.0314 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 169.7116 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,4) -59.6112 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 33.4669 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -170.256 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) 109.9478 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -156.9742 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -0.6971 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 -0.814607 -0.028090 0.000000 2 1 0 -1.344019 -0.582021 0.765054 3 1 0 -0.652471 -0.581594 -0.917035 4 6 0 -0.810590 1.353663 -0.001153 5 1 0 -0.644996 1.904785 -0.918985 6 1 0 -1.336421 1.911951 0.763263 7 6 0 1.019475 -0.752164 0.763080 8 1 0 0.705640 -0.381375 1.733857 9 1 0 0.902699 -1.822236 0.654162 10 6 0 1.901962 -0.049953 -0.031850 11 1 0 2.486320 -0.568813 -0.791242 12 6 0 1.906194 1.361155 -0.031453 13 1 0 2.494076 1.876925 -0.790237 14 6 0 1.027497 2.068194 0.763342 15 1 0 0.710553 1.698686 1.733682 16 1 0 0.916927 3.138949 0.654820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082786 0.000000 3 H 1.083332 1.818698 0.000000 4 C 1.381759 2.149068 2.146872 0.000000 5 H 2.146930 3.083639 2.486392 1.083316 0.000000 6 H 2.149097 2.493984 3.083659 1.082828 1.818813 7 C 2.114339 2.369612 2.376401 2.892697 3.557975 8 H 2.332857 2.275948 2.985260 2.884366 3.753441 9 H 2.568273 2.568691 2.535036 3.667578 4.331379 10 C 2.716843 3.384456 2.755235 3.054343 3.330917 11 H 3.437231 4.134456 3.141336 3.897404 3.992511 12 C 3.055118 3.869656 3.332461 2.716963 2.755326 13 H 3.898838 4.816256 3.995141 3.437626 3.141835 14 C 2.893171 3.556364 3.559120 2.115081 2.377848 15 H 2.883318 3.218871 3.752840 2.332932 2.986074 16 H 3.668396 4.355415 4.333149 2.569408 2.537642 6 7 8 9 10 6 H 0.000000 7 C 3.556368 0.000000 8 H 3.220467 1.085534 0.000000 9 H 4.355424 1.081922 1.811258 0.000000 10 C 3.868901 1.379781 2.158413 2.147121 0.000000 11 H 4.814978 2.145033 3.095492 2.483569 1.089663 12 C 3.383711 2.425627 2.755732 3.407499 1.411114 13 H 4.133679 3.391069 3.830075 4.278150 2.153743 14 C 2.369076 2.820369 2.654407 3.893962 2.425606 15 H 2.275368 2.654084 2.080067 3.687706 2.755775 16 H 2.568046 3.893969 3.688041 4.961206 3.407478 11 12 13 14 15 11 H 0.000000 12 C 2.153740 0.000000 13 H 2.445750 1.089669 0.000000 14 C 3.390973 1.379751 2.145006 0.000000 15 H 3.830161 2.158515 3.095625 1.085610 0.000000 16 H 4.278035 2.147131 2.483606 1.081905 1.811323 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 1.458474 0.687048 -0.253459 2 1 0 1.987886 1.240979 0.511595 3 1 0 1.296338 1.240553 -1.170494 4 6 0 1.454457 -0.694704 -0.254613 5 1 0 1.288864 -1.245827 -1.172445 6 1 0 1.980288 -1.252992 0.509804 7 6 0 -0.375608 1.411122 0.509621 8 1 0 -0.061773 1.040333 1.480397 9 1 0 -0.258832 2.481195 0.400703 10 6 0 -1.258094 0.708911 -0.285310 11 1 0 -1.842452 1.227771 -1.044701 12 6 0 -1.262327 -0.702196 -0.284912 13 1 0 -1.850209 -1.217966 -1.043697 14 6 0 -0.383629 -1.409235 0.509883 15 1 0 -0.066686 -1.039727 1.480223 16 1 0 -0.273059 -2.479990 0.401360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993144 3.8661910 2.4557423 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.756116514609 1.298333022647 -0.478968942595 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 3.756560901709 2.345110364546 0.966774482445 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 2.449724422789 2.344304883233 -2.211913228769 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 2.748525115671 -1.312801125959 -0.481148552716 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 2.435599378438 -2.354271661003 -2.215599725407 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 3.742202740792 -2.367812640341 0.963389132565 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 -0.709796383172 2.666634136161 0.963043350477 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 -0.116734047593 1.965945306572 2.797545544150 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 -0.489120880781 4.688778614471 0.757218159535 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 -2.377453915064 1.339648389981 -0.539157041180 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 -3.481730161810 2.320150685978 -1.974198833746 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 -2.385451793904 -1.326958688155 -0.538405969529 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 -3.496388468239 -2.301622966260 -1.972300906202 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 -0.724954330782 -2.663069060131 0.963538591005 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 -0.126017937457 -1.964799850724 2.797215352302 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 -0.516007192001 -4.686502783735 0.758461410358 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 144.0478504484 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: "H:\Transition States\Exercise 1\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860261598 A.U. after 2 cycles NFock= 1 Conv=0.21D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-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=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.48D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.71D-07 Max=2.44D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.76D-08 Max=6.78D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.44D-08 Max=1.52D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=1.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95266 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.27705 0.50632 0.11886 -0.12780 0.40903 2 1PX -0.04614 0.04440 -0.03267 -0.05716 0.03782 3 1PY -0.06270 -0.14406 0.08543 0.08339 0.27834 4 1PZ 0.01249 -0.00521 0.01093 0.06223 -0.00303 5 2 H 1S 0.11320 0.21078 0.07907 -0.01896 0.28971 6 3 H 1S 0.11896 0.19672 0.08194 -0.05925 0.27199 7 4 C 1S 0.27698 0.50608 -0.11986 -0.12820 -0.40899 8 1PX -0.04574 0.04528 0.03298 -0.05759 -0.03606 9 1PY 0.06300 0.14398 0.08491 -0.08288 0.27855 10 1PZ 0.01262 -0.00498 -0.01091 0.06215 0.00338 11 5 H 1S 0.11889 0.19654 -0.08224 -0.05956 -0.27195 12 6 H 1S 0.11318 0.21060 -0.07957 -0.01914 -0.28970 13 7 C 1S 0.34945 -0.08889 0.47065 0.36857 -0.04153 14 1PX -0.04174 0.11793 -0.05608 0.05875 0.16483 15 1PY -0.09834 0.03949 0.01130 0.08478 0.02262 16 1PZ -0.05785 0.03540 -0.05759 0.12108 0.05061 17 8 H 1S 0.16157 -0.00764 0.17524 0.23629 0.03377 18 9 H 1S 0.12149 -0.01608 0.22684 0.21646 0.00729 19 10 C 1S 0.42080 -0.30375 0.28800 -0.26976 -0.18305 20 1PX 0.08899 0.01614 0.08368 0.15045 0.01554 21 1PY -0.06875 0.06956 0.20440 0.20345 -0.12125 22 1PZ 0.05905 -0.01159 0.06470 0.17736 -0.00881 23 11 H 1S 0.13873 -0.12350 0.13526 -0.18314 -0.11896 24 12 C 1S 0.42074 -0.30425 -0.28768 -0.26952 0.18331 25 1PX 0.08939 0.01556 -0.08255 0.14931 -0.01651 26 1PY 0.06829 -0.06931 0.20491 -0.20442 -0.12100 27 1PZ 0.05897 -0.01165 -0.06471 0.17745 0.00863 28 13 H 1S 0.13870 -0.12373 -0.13513 -0.18300 0.11922 29 14 C 1S 0.34929 -0.08972 -0.47050 0.36876 0.04118 30 1PX -0.04121 0.11774 0.05599 0.05819 -0.16471 31 1PY 0.09858 -0.04014 0.01098 -0.08508 0.02351 32 1PZ -0.05785 0.03553 0.05756 0.12101 -0.05071 33 15 H 1S 0.16152 -0.00789 -0.17520 0.23630 -0.03408 34 16 H 1S 0.12141 -0.01649 -0.22678 0.21656 -0.00740 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.14373 0.01024 -0.00307 -0.02075 0.02213 2 1PX 0.03219 0.00583 0.20042 -0.10935 -0.11738 3 1PY 0.09350 0.09579 0.04367 0.19128 -0.56102 4 1PZ -0.04953 -0.13620 0.42621 -0.22182 -0.03032 5 2 H 1S 0.07770 -0.02124 0.28214 -0.07458 -0.25520 6 3 H 1S 0.12460 0.11911 -0.24213 0.19870 -0.17007 7 4 C 1S -0.14377 0.01043 -0.00302 -0.02073 0.02204 8 1PX -0.03145 0.00534 0.20016 -0.11045 -0.11398 9 1PY 0.09377 -0.09571 -0.04556 -0.19026 0.56176 10 1PZ 0.04990 -0.13624 0.42610 -0.22214 -0.02952 11 5 H 1S -0.12481 0.11912 -0.24207 0.19874 -0.17005 12 6 H 1S -0.07757 -0.02103 0.28217 -0.07455 -0.25523 13 7 C 1S -0.23982 0.06011 -0.00910 -0.00431 0.02889 14 1PX -0.15011 -0.01441 0.08321 0.24100 0.00965 15 1PY -0.11874 0.34630 0.09845 0.04758 0.04816 16 1PZ -0.25309 -0.15544 0.15902 0.30682 0.14800 17 8 H 1S -0.24394 -0.14809 0.10477 0.23677 0.10559 18 9 H 1S -0.18740 0.26318 0.05771 0.03528 0.03328 19 10 C 1S 0.28065 0.00138 0.02506 -0.01990 -0.01970 20 1PX -0.06994 -0.12929 -0.20773 -0.18738 -0.13977 21 1PY 0.16682 0.29756 -0.03742 -0.28554 0.05572 22 1PZ -0.11755 -0.23174 -0.13219 -0.16020 -0.07049 23 11 H 1S 0.25968 0.24391 0.13822 0.04731 0.10195 24 12 C 1S -0.28058 0.00139 0.02507 -0.01991 -0.01985 25 1PX 0.07098 -0.13111 -0.20757 -0.18563 -0.14076 26 1PY 0.16645 -0.29691 0.03858 0.28658 -0.05498 27 1PZ 0.11729 -0.23154 -0.13235 -0.16014 -0.07119 28 13 H 1S -0.25958 0.24391 0.13835 0.04720 0.10255 29 14 C 1S 0.23983 0.06013 -0.00932 -0.00415 0.02866 30 1PX 0.14965 -0.01653 0.08292 0.24083 0.00976 31 1PY -0.11959 -0.34620 -0.09895 -0.04870 -0.04991 32 1PZ 0.25298 -0.15526 0.15868 0.30686 0.14767 33 15 H 1S 0.24388 -0.14807 0.10451 0.23696 0.10494 34 16 H 1S 0.18748 0.26312 0.05771 0.03524 0.03451 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.02236 -0.01002 0.00114 0.00354 0.00033 2 1PX -0.00059 -0.30448 -0.11662 0.16808 0.15840 3 1PY -0.00455 -0.03345 0.00273 -0.10911 0.00016 4 1PZ -0.04523 0.18717 -0.27136 -0.04945 0.37589 5 2 H 1S -0.03536 -0.02692 -0.20519 -0.00887 0.28238 6 3 H 1S 0.02400 -0.08993 0.20054 -0.03128 -0.27949 7 4 C 1S 0.02237 -0.01009 -0.00102 0.00362 -0.00035 8 1PX -0.00005 -0.30193 0.12179 0.16866 -0.15881 9 1PY -0.00252 0.03495 0.00091 0.10818 0.00177 10 1PZ 0.04564 0.19210 0.26825 -0.04920 -0.37558 11 5 H 1S -0.02490 -0.09351 -0.19902 -0.03133 0.27934 12 6 H 1S 0.03454 -0.02307 0.20571 -0.00884 -0.28241 13 7 C 1S -0.05071 0.00756 0.05256 0.00570 0.01055 14 1PX 0.08910 0.31228 -0.11623 -0.07322 -0.10563 15 1PY 0.48445 0.04520 0.01144 0.33020 0.05739 16 1PZ -0.11747 -0.22839 -0.29297 -0.03718 -0.23695 17 8 H 1S -0.18652 -0.09272 -0.19982 -0.15835 -0.18463 18 9 H 1S 0.34738 0.08518 0.05318 0.26972 0.06277 19 10 C 1S -0.06370 -0.02361 -0.06535 0.04698 -0.02028 20 1PX -0.14286 0.28619 0.24857 -0.04376 0.14730 21 1PY 0.00455 -0.18598 -0.02475 -0.38692 0.00478 22 1PZ -0.20166 -0.27434 0.20917 0.19839 0.13751 23 11 H 1S 0.12717 -0.05668 -0.27223 -0.22231 -0.16200 24 12 C 1S 0.06361 -0.02256 0.06579 0.04694 0.02027 25 1PX 0.14275 0.28305 -0.25372 -0.04098 -0.14700 26 1PY 0.00359 0.18365 -0.02604 0.38730 0.00599 27 1PZ 0.20107 -0.27798 -0.20413 0.19844 -0.13767 28 13 H 1S -0.12679 -0.05223 0.27292 -0.22265 0.16182 29 14 C 1S 0.05080 0.00652 -0.05274 0.00577 -0.01046 30 1PX -0.08593 0.31355 0.11133 -0.07520 0.10640 31 1PY 0.48493 -0.04748 0.01151 -0.32962 0.05648 32 1PZ 0.11763 -0.22408 0.29652 -0.03744 0.23655 33 15 H 1S 0.18684 -0.08979 0.20115 -0.15863 0.18440 34 16 H 1S -0.34728 0.08467 -0.05444 0.26965 -0.06236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.02410 -0.07563 -0.04518 -0.07028 0.05853 2 1PX 0.22716 0.47261 0.21251 0.48742 -0.34845 3 1PY 0.02015 -0.10165 -0.04251 -0.07168 0.05726 4 1PZ -0.11269 -0.18377 -0.09026 -0.19737 0.14661 5 2 H 1S 0.05190 -0.01107 -0.04862 0.04296 0.00080 6 3 H 1S 0.07530 -0.02497 -0.04292 0.03116 -0.00188 7 4 C 1S -0.02703 -0.07455 -0.04553 0.06992 -0.05841 8 1PX -0.20860 0.48177 0.21571 -0.48679 0.34850 9 1PY 0.02523 0.09824 0.04177 -0.06886 0.05536 10 1PZ 0.10533 -0.18788 -0.09152 0.19680 -0.14647 11 5 H 1S -0.07607 -0.02204 -0.04259 -0.03137 0.00198 12 6 H 1S -0.05239 -0.00908 -0.04846 -0.04314 -0.00079 13 7 C 1S -0.05668 0.04563 0.08128 0.01841 -0.04937 14 1PX -0.46675 0.04415 0.47948 -0.02889 -0.34791 15 1PY 0.16063 -0.04145 -0.14609 -0.00672 0.09934 16 1PZ 0.26492 0.03733 -0.28340 0.02074 0.17988 17 8 H 1S -0.00467 0.09716 -0.01224 0.07274 0.01733 18 9 H 1S 0.04112 -0.00946 -0.00711 0.00190 -0.02128 19 10 C 1S -0.00063 -0.00639 0.00428 -0.01678 -0.05366 20 1PX -0.19977 0.34589 -0.22964 0.34307 0.30382 21 1PY 0.03554 -0.02367 0.04812 -0.01027 -0.00389 22 1PZ 0.24817 -0.30145 0.20963 -0.29184 -0.29845 23 11 H 1S -0.05360 0.00762 0.03355 0.01113 0.00103 24 12 C 1S 0.00033 -0.00636 0.00422 0.01678 0.05369 25 1PX 0.21333 0.33759 -0.22816 -0.34423 -0.30356 26 1PY 0.03496 0.02005 -0.04657 -0.00831 -0.00190 27 1PZ -0.25997 -0.29169 0.20841 0.29317 0.29855 28 13 H 1S 0.05385 0.00567 0.03354 -0.01084 -0.00099 29 14 C 1S 0.05840 0.04328 0.08134 -0.01800 0.04917 30 1PX 0.46908 0.02624 0.48015 0.03160 0.34804 31 1PY 0.15941 0.03506 0.14327 -0.00613 0.09706 32 1PZ -0.26376 0.04768 -0.28384 -0.02232 -0.17992 33 15 H 1S 0.00855 0.09689 -0.01182 -0.07276 -0.01734 34 16 H 1S -0.04151 -0.00795 -0.00709 -0.00183 0.02127 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20970 0.21010 0.21629 1 1 C 1S -0.01085 0.00308 -0.20546 -0.02233 0.01608 2 1PX 0.00032 -0.01139 0.06786 -0.17319 -0.00043 3 1PY 0.02360 0.00203 0.62703 -0.02828 0.01641 4 1PZ -0.00047 -0.00453 -0.03045 -0.39901 -0.04759 5 2 H 1S -0.00910 0.00530 -0.16037 0.41447 0.02789 6 3 H 1S -0.00332 -0.00751 -0.17117 -0.36373 -0.06324 7 4 C 1S 0.01090 0.00311 0.20492 -0.02757 0.01633 8 1PX -0.00016 -0.01145 -0.06840 -0.17133 -0.00048 9 1PY 0.02357 -0.00169 0.62788 0.01434 -0.01600 10 1PZ 0.00050 -0.00455 0.02156 -0.39951 -0.04757 11 5 H 1S 0.00325 -0.00744 0.16205 -0.36765 -0.06321 12 6 H 1S 0.00906 0.00545 0.17052 0.41037 0.02782 13 7 C 1S -0.03958 -0.14398 0.02899 -0.01885 0.14549 14 1PX 0.13078 0.22038 -0.00097 0.00923 -0.11080 15 1PY 0.22558 0.08858 0.00252 0.03982 -0.40367 16 1PZ 0.02718 0.31205 0.00520 -0.01844 0.07966 17 8 H 1S 0.07509 -0.20599 -0.01897 0.03879 -0.28582 18 9 H 1S -0.24693 0.04565 -0.02704 -0.02791 0.29811 19 10 C 1S -0.14337 0.07229 0.00660 0.02381 -0.24213 20 1PX 0.05898 0.29672 0.00646 0.00102 -0.07298 21 1PY 0.56912 0.06126 -0.03679 0.01761 -0.15047 22 1PZ 0.04733 0.29527 -0.00633 0.00458 -0.06992 23 11 H 1S -0.11067 0.31070 0.01411 -0.02086 0.16592 24 12 C 1S 0.14346 0.07201 -0.00589 0.02423 -0.24187 25 1PX -0.05538 0.29658 -0.00676 0.00128 -0.07166 26 1PY 0.56937 -0.06326 -0.03725 -0.01677 0.15094 27 1PZ -0.04745 0.29508 0.00636 0.00454 -0.06956 28 13 H 1S 0.11083 0.31073 -0.01488 -0.02058 0.16624 29 14 C 1S 0.03953 -0.14391 -0.02940 -0.01838 0.14543 30 1PX -0.12931 0.22004 0.00117 0.00911 -0.10799 31 1PY 0.22619 -0.08986 0.00137 -0.03989 0.40431 32 1PZ -0.02697 0.31189 -0.00580 -0.01809 0.08012 33 15 H 1S -0.07524 -0.20594 0.02007 0.03826 -0.28643 34 16 H 1S 0.24686 0.04542 0.02613 -0.02839 0.29820 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.00711 0.08885 0.09933 -0.47057 0.02673 2 1PX 0.01923 0.03843 0.02269 -0.13194 -0.00509 3 1PY -0.00774 -0.02394 0.06770 0.03164 -0.04024 4 1PZ -0.00258 0.01450 -0.01971 -0.06236 -0.02914 5 2 H 1S -0.00325 -0.07159 -0.07812 0.40761 0.02325 6 3 H 1S -0.00421 -0.03585 -0.10366 0.25274 -0.01878 7 4 C 1S -0.00715 -0.08907 0.09895 0.47099 -0.02679 8 1PX -0.01914 -0.03856 0.02228 0.13204 0.00489 9 1PY -0.00760 -0.02355 -0.06804 0.03043 -0.04028 10 1PZ 0.00293 -0.01450 -0.01941 0.06234 0.02916 11 5 H 1S 0.00458 0.03610 -0.10323 -0.25326 0.01891 12 6 H 1S 0.00296 0.07173 -0.07823 -0.40792 -0.02329 13 7 C 1S 0.21331 0.16656 0.39981 -0.00836 0.18653 14 1PX -0.23186 0.01882 0.04628 0.01073 0.05169 15 1PY -0.03776 -0.11618 0.14269 -0.01537 0.36968 16 1PZ -0.34148 0.15117 0.14505 -0.01119 -0.00824 17 8 H 1S 0.20156 -0.31402 -0.32148 -0.00298 -0.02426 18 9 H 1S -0.14881 0.00192 -0.38461 0.00013 -0.43427 19 10 C 1S -0.35205 -0.34033 -0.00626 -0.07376 0.15090 20 1PX -0.24863 0.13177 -0.05815 0.04253 0.07787 21 1PY -0.03035 0.05491 -0.03309 -0.00484 -0.28503 22 1PZ -0.17391 0.15571 -0.08036 0.07041 0.10193 23 11 H 1S 0.04812 0.39989 -0.05153 0.11424 0.11092 24 12 C 1S 0.35238 0.34027 -0.00603 0.07378 -0.15189 25 1PX 0.24866 -0.13144 -0.05855 -0.04248 -0.07933 26 1PY -0.03194 0.05558 0.03308 -0.00462 -0.28386 27 1PZ 0.17398 -0.15563 -0.08085 -0.07030 -0.10126 28 13 H 1S -0.04825 -0.39977 -0.05242 -0.11415 -0.10955 29 14 C 1S -0.21330 -0.16717 0.39951 0.00824 -0.18672 30 1PX 0.23210 -0.01975 0.04546 -0.01078 -0.05004 31 1PY -0.03960 -0.11548 -0.14265 -0.01543 0.36985 32 1PZ 0.34141 -0.15106 0.14465 0.01117 0.00728 33 15 H 1S -0.20146 0.31417 -0.32089 0.00314 0.02510 34 16 H 1S 0.14820 -0.00086 -0.38429 -0.00017 0.43427 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04496 -0.11398 -0.35753 0.06483 2 1PX -0.00386 0.16310 -0.05610 -0.01038 3 1PY -0.03303 -0.00047 -0.27282 0.01626 4 1PZ 0.00741 0.45184 0.03922 0.00101 5 2 H 1S 0.04071 -0.26502 0.33642 -0.05588 6 3 H 1S 0.04544 0.43288 0.36673 -0.05686 7 4 C 1S -0.04493 0.10120 -0.36084 -0.06470 8 1PX -0.00364 -0.16497 -0.04835 0.01047 9 1PY 0.03320 0.01094 0.27300 0.01611 10 1PZ 0.00748 -0.45027 0.05583 -0.00102 11 5 H 1S 0.04553 -0.41967 0.38177 0.05669 12 6 H 1S 0.04074 0.27696 0.32628 0.05580 13 7 C 1S 0.09230 0.00076 0.10159 -0.31174 14 1PX -0.12616 0.00555 0.04606 -0.02312 15 1PY 0.14301 0.02423 -0.01168 0.08972 16 1PZ -0.22864 -0.00944 0.05700 -0.17374 17 8 H 1S 0.17179 0.01364 -0.12837 0.38453 18 9 H 1S -0.19863 -0.02564 -0.06129 0.10418 19 10 C 1S -0.29848 0.01288 0.01732 -0.06278 20 1PX 0.06717 0.00957 -0.03853 0.19779 21 1PY -0.24316 -0.02353 0.01537 -0.05267 22 1PZ 0.12812 0.01354 -0.02873 0.26141 23 11 H 1S 0.39626 0.01013 -0.05131 0.28385 24 12 C 1S -0.29792 -0.01236 0.01769 0.06262 25 1PX 0.06899 -0.01115 -0.03846 -0.19815 26 1PY 0.24376 -0.02390 -0.01445 -0.05151 27 1PZ 0.12832 -0.01460 -0.02848 -0.26119 28 13 H 1S 0.39657 -0.01190 -0.05114 -0.28361 29 14 C 1S 0.09263 0.00324 0.10169 0.31162 30 1PX -0.12704 -0.00374 0.04622 0.02372 31 1PY -0.14359 0.02455 0.01082 0.08962 32 1PZ -0.22871 0.01148 0.05662 0.17344 33 15 H 1S 0.17210 -0.01844 -0.12802 -0.38425 34 16 H 1S -0.19988 0.02306 -0.06200 -0.10417 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11899 2 1PX 0.01129 1.02290 3 1PY 0.05833 0.00963 1.02271 4 1PZ -0.00601 0.03894 -0.00834 1.11578 5 2 H 1S 0.55473 0.38515 0.39698 0.59541 0.86255 6 3 H 1S 0.55441 -0.14318 0.39749 -0.69482 -0.01057 7 4 C 1S 0.30558 -0.07533 -0.49415 0.02985 -0.00971 8 1PX -0.07257 0.66157 -0.05543 -0.22489 0.01900 9 1PY 0.49451 0.04811 -0.64640 -0.02013 -0.01504 10 1PZ 0.03070 -0.22468 0.02008 0.19359 -0.01899 11 5 H 1S -0.00745 0.01685 0.01199 0.00268 0.07693 12 6 H 1S -0.00972 0.01903 0.01497 -0.01894 -0.02606 13 7 C 1S 0.01377 -0.13456 0.01981 0.04811 -0.00045 14 1PX 0.10899 -0.39927 0.08685 0.17376 0.02484 15 1PY -0.04862 0.15022 -0.01799 -0.05848 -0.00047 16 1PZ -0.06667 0.22166 -0.05045 -0.09419 -0.01250 17 8 H 1S 0.00532 -0.02222 -0.00128 0.01233 0.00606 18 9 H 1S -0.00499 0.00256 0.00106 -0.00022 0.00679 19 10 C 1S -0.00182 0.00222 -0.00070 0.00571 0.00803 20 1PX -0.02103 -0.00770 -0.02387 -0.00269 -0.03156 21 1PY 0.00436 -0.00045 0.00605 0.00785 0.00806 22 1PZ 0.02367 0.01326 0.02092 0.00321 0.03351 23 11 H 1S 0.00422 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-0.00734 0.01027 0.00281 16 1PZ -0.01087 -0.01252 0.01824 0.01450 -0.00981 17 8 H 1S 0.00104 -0.00851 0.05389 0.00720 -0.01927 18 9 H 1S 0.00620 0.00903 0.00552 0.01366 -0.00215 19 10 C 1S 0.00072 -0.00625 0.01328 0.00008 -0.00548 20 1PX -0.02829 -0.03931 0.21633 0.02873 -0.08634 21 1PY 0.00440 0.00591 -0.02394 -0.00582 0.01138 22 1PZ 0.02083 0.02946 -0.17264 -0.02416 0.06743 23 11 H 1S 0.00670 0.00346 -0.00329 -0.00006 0.00161 24 12 C 1S 0.00161 -0.00181 0.00221 0.00067 0.00572 25 1PX 0.00245 -0.02101 -0.00766 0.02390 -0.00275 26 1PY -0.00100 -0.00422 0.00052 0.00592 -0.00784 27 1PZ -0.00102 0.02367 0.01317 -0.02099 0.00326 28 13 H 1S 0.00308 0.00420 -0.02528 -0.00135 0.00860 29 14 C 1S 0.00883 0.01370 -0.13452 -0.01905 0.04804 30 1PX 0.03349 0.10901 -0.40031 -0.08471 0.17400 31 1PY 0.01333 0.04789 -0.14790 -0.01668 0.05750 32 1PZ -0.01846 -0.06669 0.22227 0.04934 -0.09439 33 15 H 1S 0.00253 0.00531 -0.02224 0.00142 0.01236 34 16 H 1S -0.00233 -0.00498 0.00257 -0.00106 -0.00027 11 12 13 14 15 11 5 H 1S 0.85615 12 6 H 1S -0.01060 0.86255 13 7 C 1S 0.00881 0.00898 1.12396 14 1PX 0.03333 0.03438 0.03127 0.98509 15 1PY -0.01349 -0.01429 0.03040 -0.00260 1.08813 16 1PZ -0.01837 -0.02079 0.03544 0.02423 -0.04800 17 8 H 1S 0.00253 0.00584 0.55216 0.24548 -0.30712 18 9 H 1S -0.00232 -0.00197 0.55286 0.07516 0.80651 19 10 C 1S 0.00161 0.00204 0.29851 -0.33469 -0.25515 20 1PX 0.00249 0.00863 0.36478 0.19475 -0.34495 21 1PY 0.00097 -0.00215 0.23777 -0.30750 -0.06462 22 1PZ -0.00105 -0.00717 0.25175 -0.62788 -0.12592 23 11 H 1S 0.00308 0.00247 -0.01270 0.01420 0.00698 24 12 C 1S 0.00072 0.00800 -0.00276 0.00246 0.01310 25 1PX -0.02818 -0.03164 0.00707 0.00223 -0.01870 26 1PY -0.00419 -0.00783 -0.00750 0.02569 0.01550 27 1PZ 0.02074 0.03353 -0.01581 0.02077 0.00106 28 13 H 1S 0.00670 0.00015 0.03982 -0.05915 -0.02652 29 14 C 1S 0.00666 -0.00042 -0.03377 -0.04132 0.02959 30 1PX 0.01385 0.02495 -0.04148 -0.22931 0.07299 31 1PY 0.00267 0.00032 -0.02934 -0.07150 0.02695 32 1PZ -0.01076 -0.01255 0.01852 0.12797 -0.04499 33 15 H 1S 0.00106 0.00610 0.00453 0.00082 -0.01642 34 16 H 1S 0.00618 0.00682 0.01343 0.01320 -0.01000 16 17 18 19 20 16 1PZ 1.07117 17 8 H 1S 0.70790 0.85081 18 9 H 1S -0.10568 -0.00635 0.86535 19 10 C 1S -0.27044 0.00168 -0.01342 1.10057 20 1PX -0.51700 -0.02996 -0.01606 -0.05269 1.00945 21 1PY -0.17930 -0.00597 -0.00247 0.02915 -0.02698 22 1PZ 0.07649 0.00070 -0.00265 -0.03463 0.00512 23 11 H 1S 0.02012 0.07757 -0.01991 0.56721 -0.42420 24 12 C 1S -0.00891 -0.01653 0.04892 0.28490 -0.01805 25 1PX 0.01478 0.03877 -0.00286 -0.01513 0.36981 26 1PY 0.00065 -0.01721 0.06706 0.48762 -0.01671 27 1PZ -0.01487 -0.03440 0.00967 0.03075 -0.24257 28 13 H 1S -0.02006 0.00759 -0.01274 -0.01954 0.00771 29 14 C 1S 0.01847 0.00452 0.01343 -0.00277 0.00711 30 1PX 0.12791 0.00091 0.01325 0.00237 0.00217 31 1PY 0.04414 0.01641 0.00992 -0.01312 0.01882 32 1PZ -0.11509 0.00241 -0.00218 -0.00890 0.01476 33 15 H 1S 0.00243 0.04887 0.00060 -0.01653 0.03887 34 16 H 1S -0.00218 0.00059 0.00219 0.04892 -0.00330 21 22 23 24 25 21 1PY 0.99325 22 1PZ -0.02303 1.05075 23 11 H 1S 0.38120 -0.56433 0.86248 24 12 C 1S -0.48750 0.03101 -0.01954 1.10057 25 1PX 0.01048 -0.24231 0.00762 -0.05287 1.00966 26 1PY -0.64804 0.01749 -0.01997 -0.02884 0.02687 27 1PZ -0.01552 0.31146 -0.01001 -0.03459 0.00534 28 13 H 1S 0.01993 -0.00999 -0.01510 0.56720 -0.42674 29 14 C 1S 0.00746 -0.01580 0.03981 0.29854 0.36341 30 1PX -0.02561 0.02083 -0.05907 -0.33333 0.19808 31 1PY 0.01554 -0.00120 0.02683 0.25700 0.34321 32 1PZ -0.00074 -0.01490 -0.01997 -0.27036 -0.51622 33 15 H 1S 0.01696 -0.03439 0.00760 0.00167 -0.02991 34 16 H 1S -0.06704 0.00974 -0.01274 -0.01343 -0.01602 26 27 28 29 30 26 1PY 0.99293 27 1PZ 0.02304 1.05065 28 13 H 1S -0.37896 -0.56394 0.86251 29 14 C 1S -0.23984 0.25178 -0.01269 1.12399 30 1PX 0.30569 -0.62742 0.01419 0.03113 0.98529 31 1PY -0.06833 0.12952 -0.00705 -0.03057 0.00325 32 1PZ 0.18226 0.07706 0.02011 0.03545 0.02452 33 15 H 1S 0.00616 0.00069 0.07759 0.55215 0.24791 34 16 H 1S 0.00256 -0.00266 -0.01991 0.55290 0.07046 31 32 33 34 31 1PY 1.08814 32 1PZ 0.04785 1.07113 33 15 H 1S 0.30606 0.70753 0.85078 34 16 H 1S -0.80695 -0.10537 -0.00635 0.86533 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11899 2 1PX 0.00000 1.02290 3 1PY 0.00000 0.00000 1.02271 4 1PZ 0.00000 0.00000 0.00000 1.11578 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 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 1.02279 9 1PY 0.00000 0.00000 0.00000 1.02279 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11566 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 0.85615 12 6 H 1S 0.00000 0.86255 13 7 C 1S 0.00000 0.00000 1.12396 14 1PX 0.00000 0.00000 0.00000 0.98509 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 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 1.07117 17 8 H 1S 0.00000 0.85081 18 9 H 1S 0.00000 0.00000 0.86535 19 10 C 1S 0.00000 0.00000 0.00000 1.10057 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00945 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 0.99325 22 1PZ 0.00000 1.05075 23 11 H 1S 0.00000 0.00000 0.86248 24 12 C 1S 0.00000 0.00000 0.00000 1.10057 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00966 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 0.99293 27 1PZ 0.00000 1.05065 28 13 H 1S 0.00000 0.00000 0.86251 29 14 C 1S 0.00000 0.00000 0.00000 1.12399 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98529 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 1.08814 32 1PZ 0.00000 1.07113 33 15 H 1S 0.00000 0.00000 0.85078 34 16 H 1S 0.00000 0.00000 0.00000 0.86533 Gross orbital populations: 1 1 1 C 1S 1.11899 2 1PX 1.02290 3 1PY 1.02271 4 1PZ 1.11578 5 2 H 1S 0.86255 6 3 H 1S 0.85613 7 4 C 1S 1.11902 8 1PX 1.02279 9 1PY 1.02279 10 1PZ 1.11566 11 5 H 1S 0.85615 12 6 H 1S 0.86255 13 7 C 1S 1.12396 14 1PX 0.98509 15 1PY 1.08813 16 1PZ 1.07117 17 8 H 1S 0.85081 18 9 H 1S 0.86535 19 10 C 1S 1.10057 20 1PX 1.00945 21 1PY 0.99325 22 1PZ 1.05075 23 11 H 1S 0.86248 24 12 C 1S 1.10057 25 1PX 1.00966 26 1PY 0.99293 27 1PZ 1.05065 28 13 H 1S 0.86251 29 14 C 1S 1.12399 30 1PX 0.98529 31 1PY 1.08814 32 1PZ 1.07113 33 15 H 1S 0.85078 34 16 H 1S 0.86533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280376 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862554 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856135 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280263 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856147 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 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 4.268350 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850807 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865346 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.154025 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862485 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153802 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 0.862506 0.000000 0.000000 0.000000 14 C 0.000000 4.268549 0.000000 0.000000 15 H 0.000000 0.000000 0.850777 0.000000 16 H 0.000000 0.000000 0.000000 0.865330 Mulliken charges: 1 1 C -0.280376 2 H 0.137446 3 H 0.143865 4 C -0.280263 5 H 0.143853 6 H 0.137452 7 C -0.268350 8 H 0.149193 9 H 0.134654 10 C -0.154025 11 H 0.137515 12 C -0.153802 13 H 0.137494 14 C -0.268549 15 H 0.149223 16 H 0.134670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000936 4 C 0.001042 7 C 0.015496 10 C -0.016510 12 C -0.016309 14 C 0.015344 APT charges: 1 1 C -0.303936 2 H 0.150717 3 H 0.135736 4 C -0.303598 5 H 0.135669 6 H 0.150695 7 C -0.219511 8 H 0.122206 9 H 0.154927 10 C -0.194671 11 H 0.154298 12 C -0.194085 13 H 0.154259 14 C -0.219934 15 H 0.122230 16 H 0.154923 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017483 4 C -0.017235 7 C 0.057623 10 C -0.040374 12 C -0.039826 14 C 0.057219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= -0.0012 Z= 0.1479 Tot= 0.5517 N-N= 1.440478504484D+02 E-N=-2.461456596579D+02 KE=-2.102707979450D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057672 -1.075217 2 O -0.952663 -0.971429 3 O -0.926211 -0.941254 4 O -0.805961 -0.818324 5 O -0.751844 -0.777571 6 O -0.656489 -0.680199 7 O -0.619271 -0.613098 8 O -0.588253 -0.586490 9 O -0.530474 -0.499586 10 O -0.512351 -0.489813 11 O -0.501743 -0.505144 12 O -0.462287 -0.453820 13 O -0.461046 -0.480586 14 O -0.440226 -0.447713 15 O -0.429248 -0.457706 16 O -0.327551 -0.360859 17 O -0.325330 -0.354731 18 V 0.017322 -0.260070 19 V 0.030664 -0.254563 20 V 0.098261 -0.218326 21 V 0.184945 -0.168034 22 V 0.193655 -0.188135 23 V 0.209700 -0.151713 24 V 0.210096 -0.237054 25 V 0.216293 -0.211595 26 V 0.218226 -0.178891 27 V 0.224919 -0.243712 28 V 0.229009 -0.244547 29 V 0.234953 -0.245864 30 V 0.238252 -0.189019 31 V 0.239726 -0.207086 32 V 0.244455 -0.201757 33 V 0.244617 -0.228599 34 V 0.249278 -0.209637 Total kinetic energy from orbitals=-2.102707979450D+01 Exact polarizability: 62.763 0.016 67.153 6.715 -0.021 33.559 Approx polarizability: 52.480 0.022 60.147 7.643 -0.021 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7382 -2.3908 -1.2158 -0.1658 -0.0048 2.3056 Low frequencies --- 3.9261 145.0951 200.5320 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5136320 4.9013828 3.6311389 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 -- -948.7382 145.0950 200.5320 Red. masses -- 6.8322 2.0456 4.7261 Frc consts -- 3.6233 0.0254 0.1120 IR Inten -- 15.7372 0.5782 2.1958 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 -0.01 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 0.30 0.17 0.30 0.09 4 6 0.31 0.14 -0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 5 1 -0.19 -0.05 0.08 -0.20 0.21 -0.29 -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 -0.10 -0.01 9 1 -0.10 0.06 0.07 -0.06 0.04 -0.14 0.25 -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 -0.14 0.11 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 -- 272.3353 355.1105 406.8913 Red. masses -- 2.6568 2.7481 2.0295 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4117 0.6352 1.2546 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 -0.01 0.22 -0.01 -0.05 0.01 0.06 8 1 0.13 0.22 -0.14 -0.02 0.47 0.07 -0.29 -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 0.10 -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 -- 467.4650 592.4466 662.0523 Red. masses -- 3.6324 2.3568 1.0869 Frc consts -- 0.4677 0.4874 0.2807 IR Inten -- 3.5567 3.2329 5.9967 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 -0.07 0.29 3 1 0.29 0.05 -0.11 -0.04 -0.01 0.00 0.47 0.07 -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 -0.08 -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 -- 712.9693 796.8039 863.1548 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7720 0.0022 9.0568 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 -0.21 0.42 -0.16 3 1 0.01 0.02 0.02 -0.03 0.02 0.03 0.04 -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 0.05 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 0.00 10 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 0.01 0.00 0.00 11 1 -0.28 0.03 0.24 -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 -0.29 -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 0.41 0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9653 924.2121 927.0597 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9114 26.7701 0.8797 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 0.03 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 -0.04 -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 -0.03 -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 0.05 -0.01 -0.02 16 1 0.32 0.02 0.06 -0.45 -0.02 0.03 -0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 954.7080 973.5350 1035.6241 Red. masses -- 1.3242 1.4213 1.1317 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4514 2.0777 0.7632 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 -0.10 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 0.20 -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 -0.04 -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 -0.07 0.27 19 20 21 A A A Frequencies -- 1047.8664 1092.3052 1092.6915 Red. masses -- 1.4825 1.2150 1.3294 Frc consts -- 0.9591 0.8541 0.9352 IR Inten -- 10.1491 109.7215 3.7366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.02 -0.09 0.01 0.02 2 1 0.13 -0.02 -0.08 -0.27 0.06 0.14 0.30 -0.10 -0.15 3 1 0.20 -0.04 -0.05 -0.32 0.08 0.10 0.39 -0.02 -0.08 4 6 0.03 0.00 -0.01 0.06 0.01 -0.02 0.08 0.01 -0.02 5 1 -0.20 -0.04 0.05 -0.40 -0.08 0.12 -0.29 0.00 0.05 6 1 -0.13 -0.01 0.08 -0.33 -0.08 0.17 -0.22 -0.08 0.11 7 6 -0.01 -0.10 0.04 0.05 -0.01 -0.04 -0.07 0.04 0.04 8 1 0.15 0.31 0.10 -0.29 0.04 0.09 0.36 -0.14 -0.16 9 1 -0.39 -0.05 -0.28 -0.21 0.03 0.14 0.35 -0.04 -0.11 10 6 -0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 -0.01 -0.01 11 1 -0.04 0.21 0.06 0.00 -0.07 -0.01 0.00 -0.07 -0.04 12 6 0.01 0.06 0.07 0.00 0.01 0.03 -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 0.05 0.03 -0.03 15 1 -0.15 0.31 -0.10 -0.37 -0.07 0.13 -0.28 -0.13 0.13 16 1 0.39 -0.05 0.28 -0.29 -0.04 0.16 -0.28 -0.02 0.07 22 23 24 A A A Frequencies -- 1132.4138 1176.4483 1247.8464 Red. masses -- 1.4926 1.2989 1.1551 Frc consts -- 1.1278 1.0592 1.0597 IR Inten -- 0.3251 3.2350 0.8782 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 0.04 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 -- 1298.0889 1306.1305 1324.1659 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1923 0.3243 23.8898 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 -0.28 3 1 -0.02 -0.01 0.00 0.11 0.44 0.22 0.15 0.40 0.26 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 -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 0.02 -0.08 -0.43 -0.23 0.07 0.39 0.29 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 -0.19 -0.29 -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 0.02 -0.01 0.01 0.02 -0.01 16 1 0.16 -0.02 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2469 1388.7105 1443.9634 Red. masses -- 1.1035 2.1702 3.9005 Frc consts -- 1.1470 2.4659 4.7916 IR Inten -- 9.6682 15.5350 1.3770 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 0.25 -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 -0.05 -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 0.06 -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 -0.07 -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 -0.05 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 -- 1605.8845 1609.7362 2704.6620 Red. masses -- 8.9507 7.0486 1.0872 Frc consts -- 13.6000 10.7613 4.6858 IR Inten -- 1.6006 0.1671 0.7448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.05 2 1 0.11 -0.01 0.18 -0.05 0.03 0.02 0.24 0.27 0.33 3 1 -0.08 0.00 -0.19 0.00 0.02 0.01 0.06 -0.26 0.39 4 6 -0.01 -0.39 0.00 -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 0.00 0.18 0.06 0.03 -0.02 -0.24 0.28 -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 -0.02 0.09 -0.16 0.09 -0.05 0.04 -0.13 9 1 -0.05 -0.10 -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 0.02 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 0.19 -0.20 0.00 -0.01 -0.01 15 1 -0.11 -0.13 -0.01 -0.09 -0.16 -0.09 0.05 0.05 0.14 16 1 -0.05 0.09 -0.05 0.02 0.16 0.09 -0.01 0.09 0.00 34 35 36 A A A Frequencies -- 2708.6860 2711.7421 2735.7848 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7168 4.8807 IR Inten -- 26.4663 9.9967 86.9888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.06 2 1 0.03 0.04 0.05 0.06 0.07 0.08 0.24 0.29 0.34 3 1 0.00 -0.02 0.03 0.01 -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 0.01 0.01 -0.02 -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 0.00 0.00 8 1 -0.17 0.16 -0.51 0.17 -0.16 0.50 0.01 -0.01 0.03 9 1 0.05 0.35 -0.01 -0.06 -0.38 0.02 -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 0.12 0.11 0.09 0.13 -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 -0.17 -0.54 -0.16 -0.15 -0.47 0.01 0.01 0.03 16 1 0.05 -0.36 -0.01 0.05 -0.36 -0.01 -0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0851 2758.4367 2762.5854 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8282 90.6718 28.3515 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 -0.19 -0.28 0.11 0.11 0.16 3 1 -0.01 0.02 -0.04 0.06 -0.21 0.35 -0.04 0.13 -0.21 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 0.22 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 -0.03 0.07 -0.10 0.13 -0.31 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 -0.01 0.01 -0.01 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 0.02 0.02 0.03 14 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.03 -0.02 15 1 0.04 0.03 0.11 0.02 0.04 0.07 0.11 0.13 0.32 16 1 -0.02 0.16 0.01 0.03 -0.28 -0.03 0.06 -0.50 -0.05 40 41 42 A A A Frequencies -- 2763.7508 2771.6604 2774.1328 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.2029 24.6347 140.8678 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 -0.08 -0.11 0.12 0.12 0.17 0.21 0.22 0.31 3 1 0.03 -0.10 0.17 -0.03 0.11 -0.19 -0.07 0.23 -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 -0.21 0.07 0.22 0.37 6 1 -0.07 0.07 -0.10 0.13 -0.13 0.18 -0.21 0.22 -0.30 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 0.21 0.09 -0.12 0.29 0.06 -0.07 0.19 9 1 0.01 0.11 -0.02 0.06 0.51 -0.05 0.03 0.27 -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 0.43 -0.04 0.03 -0.05 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 0.42 -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 0.19 0.10 0.12 0.29 -0.06 -0.07 -0.18 16 1 0.01 -0.09 -0.01 0.06 -0.52 -0.05 -0.03 0.25 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 -- 410.23238 466.80083 734.90658 X 0.99964 0.00123 0.02685 Y -0.00123 1.00000 -0.00008 Z -0.02685 0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39931 3.86619 2.45574 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.7 (Joules/Mol) 81.09387 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.76 288.52 391.83 510.92 585.43 (Kelvin) 672.58 852.40 952.54 1025.80 1146.42 1241.89 1291.97 1329.73 1333.83 1373.61 1400.70 1490.03 1507.64 1571.58 1572.14 1629.29 1692.64 1795.37 1867.66 1879.23 1905.18 1911.05 1998.04 2077.54 2310.51 2316.05 3891.40 3897.19 3901.59 3936.18 3959.63 3968.77 3974.74 3976.42 3987.80 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.933 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128951D-45 -45.889577 -105.664655 Total V=0 0.356918D+14 13.552569 31.205943 Vib (Bot) 0.328536D-58 -58.483417 -134.663044 Vib (Bot) 1 0.139944D+01 0.145954 0.336071 Vib (Bot) 2 0.994129D+00 -0.002557 -0.005888 Vib (Bot) 3 0.708798D+00 -0.149478 -0.344185 Vib (Bot) 4 0.517824D+00 -0.285818 -0.658120 Vib (Bot) 5 0.435823D+00 -0.360689 -0.830518 Vib (Bot) 6 0.361597D+00 -0.441775 -1.017225 Vib (Bot) 7 0.253995D+00 -0.595175 -1.370440 Vib (V=0) 0.909344D+01 0.958728 2.207554 Vib (V=0) 1 0.198608D+01 0.297996 0.686162 Vib (V=0) 2 0.161279D+01 0.207577 0.477963 Vib (V=0) 3 0.136741D+01 0.135898 0.312916 Vib (V=0) 4 0.121982D+01 0.086296 0.198704 Vib (V=0) 5 0.116328D+01 0.065685 0.151245 Vib (V=0) 6 0.111705D+01 0.048073 0.110693 Vib (V=0) 7 0.106082D+01 0.025640 0.059038 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134290D+06 5.128043 11.807756 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016690 0.000008127 -0.000032460 2 1 0.000012470 0.000001528 0.000017043 3 1 -0.000023646 0.000003545 -0.000020391 4 6 -0.000000980 0.000015299 0.000049464 5 1 0.000007659 -0.000002063 0.000004939 6 1 -0.000007710 -0.000009328 -0.000021421 7 6 0.000009195 -0.000017784 0.000000865 8 1 -0.000018694 0.000002536 0.000014828 9 1 -0.000000023 -0.000005086 0.000003410 10 6 0.000015122 0.000012084 -0.000000729 11 1 0.000004435 -0.000000231 0.000004387 12 6 -0.000009212 -0.000010093 -0.000016274 13 1 -0.000002627 0.000000234 -0.000001958 14 6 -0.000000637 -0.000015700 0.000020466 15 1 0.000005230 0.000018536 -0.000020137 16 1 -0.000007271 -0.000001603 -0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049464 RMS 0.000014143 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025835 RMS 0.000007670 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 --- -0.10198 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03031 0.03066 0.03218 0.04148 0.04158 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08994 0.10733 Eigenvalues --- 0.11015 0.12592 0.13265 0.25789 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40487 0.56160 Eigenvalues --- 0.56702 0.64386 Eigenvectors required to have negative eigenvalues: R4 R7 R3 R12 D5 1 0.59272 0.59259 -0.16022 0.15736 0.15630 D1 D31 D39 R10 R14 1 -0.15607 0.13977 -0.13967 -0.13645 -0.13635 Angle between quadratic step and forces= 60.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059786 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 R2 2.04720 0.00001 0.00000 0.00000 0.00000 2.04720 R3 2.61115 0.00000 0.00000 0.00000 0.00000 2.61114 R4 3.99552 0.00001 0.00000 0.00074 0.00074 3.99626 R5 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R6 2.04625 -0.00002 0.00000 -0.00006 -0.00006 2.04619 R7 3.99692 -0.00001 0.00000 -0.00066 -0.00066 3.99626 R8 2.05136 0.00002 0.00000 0.00005 0.00005 2.05141 R9 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.60741 0.00002 0.00000 -0.00003 -0.00003 2.60738 R11 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R12 2.66662 0.00000 0.00000 -0.00001 -0.00001 2.66661 R13 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R14 2.60735 0.00000 0.00000 0.00003 0.00003 2.60738 R15 2.05151 -0.00003 0.00000 -0.00010 -0.00010 2.05141 R16 2.04450 0.00000 0.00000 0.00003 0.00003 2.04454 A1 1.99314 0.00001 0.00000 0.00011 0.00011 1.99325 A2 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A3 1.56473 -0.00001 0.00000 -0.00072 -0.00072 1.56401 A4 2.10573 -0.00001 0.00000 0.00001 0.00001 2.10574 A5 1.57150 0.00002 0.00000 0.00058 0.00058 1.57208 A6 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91790 A7 2.10585 -0.00001 0.00000 -0.00011 -0.00011 2.10574 A8 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A9 1.91777 0.00000 0.00000 0.00013 0.00013 1.91790 A10 1.99329 0.00000 0.00000 -0.00005 -0.00005 1.99325 A11 1.57233 -0.00001 0.00000 -0.00024 -0.00024 1.57209 A12 1.56347 0.00001 0.00000 0.00054 0.00054 1.56401 A13 1.52578 -0.00001 0.00000 -0.00040 -0.00040 1.52537 A14 1.78109 0.00001 0.00000 0.00025 0.00025 1.78134 A15 1.74426 -0.00001 0.00000 -0.00025 -0.00025 1.74401 A16 1.97867 0.00000 0.00000 -0.00005 -0.00005 1.97862 A17 2.12503 0.00001 0.00000 0.00017 0.00017 2.12521 A18 2.11109 0.00000 0.00000 0.00004 0.00004 2.11113 A19 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A20 2.10677 0.00000 0.00000 0.00007 0.00007 2.10684 A21 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06545 A22 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A23 2.10678 0.00000 0.00000 0.00006 0.00006 2.10684 A24 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A25 1.74378 0.00000 0.00000 0.00023 0.00023 1.74401 A26 1.52515 0.00000 0.00000 0.00022 0.00022 1.52537 A27 1.78163 -0.00001 0.00000 -0.00029 -0.00029 1.78134 A28 2.12514 0.00000 0.00000 0.00006 0.00006 2.12521 A29 2.11118 0.00001 0.00000 -0.00005 -0.00005 2.11113 A30 1.97869 0.00000 0.00000 -0.00008 -0.00008 1.97862 D1 -2.71430 -0.00001 0.00000 0.00001 0.00001 -2.71429 D2 0.00049 -0.00001 0.00000 -0.00049 -0.00049 0.00000 D3 1.78015 0.00000 0.00000 0.00028 0.00028 1.78043 D4 -0.00028 -0.00001 0.00000 0.00028 0.00028 0.00000 D5 2.71450 -0.00002 0.00000 -0.00021 -0.00021 2.71429 D6 -1.78902 -0.00001 0.00000 0.00055 0.00055 -1.78847 D7 1.78749 0.00001 0.00000 0.00098 0.00098 1.78847 D8 -1.78091 0.00000 0.00000 0.00048 0.00048 -1.78043 D9 -0.00125 0.00001 0.00000 0.00125 0.00125 0.00000 D10 -0.92808 0.00001 0.00000 -0.00046 -0.00046 -0.92854 D11 1.05029 0.00000 0.00000 -0.00058 -0.00058 1.04971 D12 -3.05390 0.00000 0.00000 -0.00055 -0.00055 -3.05444 D13 -2.92122 0.00000 0.00000 -0.00056 -0.00056 -2.92178 D14 -0.94285 0.00000 0.00000 -0.00069 -0.00069 -0.94354 D15 1.23615 0.00000 0.00000 -0.00066 -0.00066 1.23549 D16 1.21790 0.00000 0.00000 -0.00081 -0.00081 1.21709 D17 -3.08692 0.00000 0.00000 -0.00094 -0.00094 -3.08785 D18 -0.90792 -0.00001 0.00000 -0.00090 -0.00090 -0.90882 D19 0.90989 -0.00001 0.00000 -0.00107 -0.00107 0.90882 D20 -1.21590 -0.00001 0.00000 -0.00119 -0.00119 -1.21708 D21 3.08900 -0.00001 0.00000 -0.00114 -0.00114 3.08785 D22 -1.23461 0.00000 0.00000 -0.00088 -0.00088 -1.23549 D23 2.92278 0.00000 0.00000 -0.00099 -0.00099 2.92179 D24 0.94449 0.00000 0.00000 -0.00095 -0.00095 0.94354 D25 3.05528 0.00000 0.00000 -0.00083 -0.00083 3.05445 D26 0.92949 0.00000 0.00000 -0.00095 -0.00095 0.92854 D27 -1.04880 0.00000 0.00000 -0.00090 -0.00090 -1.04971 D28 -1.91829 -0.00001 0.00000 -0.00043 -0.00043 -1.91871 D29 1.04111 -0.00001 0.00000 -0.00042 -0.00042 1.04069 D30 2.73936 0.00001 0.00000 0.00017 0.00017 2.73953 D31 -0.58443 0.00000 0.00000 0.00018 0.00018 -0.58425 D32 0.01246 0.00000 0.00000 -0.00027 -0.00027 0.01219 D33 2.97186 0.00000 0.00000 -0.00026 -0.00026 2.97159 D34 -2.96315 0.00001 0.00000 0.00054 0.00054 -2.96261 D35 -0.00058 0.00001 0.00000 0.00058 0.00058 0.00000 D36 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D37 2.96203 0.00001 0.00000 0.00059 0.00059 2.96261 D38 -1.04041 -0.00001 0.00000 -0.00028 -0.00028 -1.04069 D39 0.58411 0.00000 0.00000 0.00014 0.00014 0.58425 D40 -2.97153 0.00000 0.00000 -0.00007 -0.00007 -2.97159 D41 1.91895 0.00000 0.00000 -0.00024 -0.00024 1.91871 D42 -2.73972 0.00000 0.00000 0.00018 0.00018 -2.73953 D43 -0.01217 0.00000 0.00000 -0.00002 -0.00002 -0.01219 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-8.187272D-08 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 = 0.0 ! ! R4 R(1,7) 2.1143 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,14) 2.1151 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -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) 114.1983 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9031 -DE/DX = 0.0 ! ! A3 A(2,1,7) 89.6522 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6494 -DE/DX = 0.0 ! ! A5 A(3,1,7) 90.0406 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.8913 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6562 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9026 -DE/DX = 0.0 ! ! A9 A(1,4,14) 109.8799 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2073 -DE/DX = 0.0 ! ! A11 A(5,4,14) 90.0878 -DE/DX = 0.0 ! ! A12 A(6,4,14) 89.5801 -DE/DX = 0.0 ! ! A13 A(1,7,8) 87.4205 -DE/DX = 0.0 ! ! A14 A(1,7,9) 102.049 -DE/DX = 0.0 ! ! A15 A(1,7,10) 99.9385 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3693 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.7554 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9566 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1433 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7093 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3431 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3429 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.7098 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1428 -DE/DX = 0.0 ! ! A25 A(4,14,12) 99.9113 -DE/DX = 0.0 ! ! A26 A(4,14,15) 87.3847 -DE/DX = 0.0 ! ! A27 A(4,14,16) 102.0798 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.7617 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.9616 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3708 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5177 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0278 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 101.9951 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0162 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.5293 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -102.5034 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 102.4156 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -102.0388 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -0.0716 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -53.1751 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 60.1774 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -174.9754 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -167.3736 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -54.0212 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 70.8261 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 69.7803 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -176.8672 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -52.02 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 52.133 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -69.6659 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 176.9864 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -70.7381 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 167.463 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 54.1153 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 175.0545 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 53.2556 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -60.0921 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) -109.9098 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) 59.651 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 156.9536 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -33.4856 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 0.7141 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 170.2749 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -169.7763 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0333 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.0314 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 169.7116 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -59.6112 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 33.4669 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -170.256 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 109.9478 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -156.9742 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -0.6971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C6H10|BW1114|17-Oct-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.81460675,-0.02808989,0.|H,-1.34401912,-0.582 0206,0.76505447|H,-0.65247104,-0.58159436,-0.91703462|C,-0.81058955,1. 35366279,-0.0011534|H,-0.64499638,1.90478526,-0.91898543|H,-1.3364211, 1.91195084,0.76326302|C,1.01947536,-0.75216366,0.76308004|H,0.70564029 ,-0.3813751,1.73385679|H,0.90269891,-1.82223643,0.65416204|C,1.9019617 2,-0.04995305,-0.03185017|H,2.48631954,-0.56881252,-0.79124158|C,1.906 19402,1.36115464,-0.03145272|H,2.49407639,1.87692476,-0.79023724|C,1.0 2749661,2.0681938,0.76334211|H,0.71055312,1.69868565,1.73368206|H,0.91 692655,3.13894881,0.65481994||Version=EM64W-G09RevD.01|State=1-A|HF=0. 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EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 15:32:45 2016.