Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 1\Reactants min 1 TS MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.03406 -0.94427 0. C 1.20061 -1.66866 -0.764 C 1.20441 -3.05038 -0.76368 C 3.04321 -3.76482 -0.00044 C 3.9216 -3.05716 -0.79494 C 3.91698 -1.64606 -0.79482 H 2.91708 0.12582 -0.10864 H 0.67124 -1.11386 0.00051 H 0.67878 -3.60784 0.00142 H 2.72619 -3.39598 0.97005 H 4.50966 -3.57245 -1.55392 H 4.50147 -1.1268 -1.55384 H 2.93289 -4.83555 -0.10956 H 1.36947 -3.60243 -1.68106 H 1.36252 -1.11624 -1.68175 H 2.7199 -1.31532 0.97063 Add virtual bond connecting atoms C2 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C3 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) 2.1142 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3817 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0834 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1152 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3797 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4111 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9326 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 102.054 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 87.4229 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.9571 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 121.7616 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 113.3622 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8865 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 89.6148 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 90.1035 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.9002 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 120.644 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 114.1988 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.8911 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.908 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 120.6512 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 89.6075 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 90.0566 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 114.2034 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 99.929 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 87.3606 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 102.0777 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 121.7674 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 120.96 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 113.3693 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 120.7153 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.1411 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 118.3398 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.7146 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.14 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 118.341 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.1058 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 175.041 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -70.7603 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.9532 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -60.1116 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 54.0871 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -69.7009 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) 53.2344 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 167.433 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -59.648 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 109.9119 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -170.2741 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -0.7142 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 33.4892 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) -156.951 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0443 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 101.968 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -102.4972 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -102.0588 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) -0.0465 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 155.4883 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) 102.4611 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,9) -155.5265 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) 0.0083 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -52.0243 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 69.7771 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -176.882 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -174.9659 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) -53.1645 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,13) 60.1764 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 70.8306 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,10) -167.3681 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) -54.0272 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 59.5907 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -109.972 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -33.4709 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 156.9664 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 170.2449 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) 0.6822 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 0.01 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) -169.7338 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) 169.7568 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) 0.013 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 3.034056 -0.944272 0.000000 2 6 0 1.200614 -1.668659 -0.763996 3 6 0 1.204413 -3.050379 -0.763680 4 6 0 3.043209 -3.764818 -0.000439 5 6 0 3.921597 -3.057162 -0.794936 6 6 0 3.916978 -1.646060 -0.794820 7 1 0 2.917081 0.125825 -0.108640 8 1 0 0.671241 -1.113860 0.000507 9 1 0 0.678778 -3.607837 0.001419 10 1 0 2.726187 -3.395978 0.970046 11 1 0 4.509663 -3.572447 -1.553922 12 1 0 4.501472 -1.126796 -1.553837 13 1 0 2.932893 -4.835548 -0.109559 14 1 0 1.369475 -3.602425 -1.681058 15 1 0 1.362524 -1.116235 -1.681746 16 1 0 2.719904 -1.315315 0.970633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114222 0.000000 3 C 2.892488 1.381725 0.000000 4 C 2.820561 2.893451 2.115214 0.000000 5 C 2.425687 3.054938 2.717372 1.379699 0.000000 6 C 1.379781 2.716633 3.054683 2.425623 1.411110 7 H 1.081940 2.568253 3.667503 3.894190 3.407559 8 H 2.368893 1.082822 2.149037 3.557220 3.869621 9 H 3.555547 2.149089 1.082787 2.369637 3.384272 10 H 2.654550 2.884078 2.332604 1.085535 2.158463 11 H 3.391076 3.898487 3.438272 2.144948 1.089679 12 H 2.145002 3.437023 3.898092 3.390979 2.153717 13 H 3.894132 3.668551 2.569503 1.081915 2.147076 14 H 3.558450 2.146851 1.083320 2.377443 2.756057 15 H 2.377364 1.083352 2.146802 3.559001 3.332039 16 H 1.085584 2.332816 2.883574 2.654726 2.755963 6 7 8 9 10 6 C 0.000000 7 H 2.147141 0.000000 8 H 3.383872 2.567592 0.000000 9 H 3.868915 4.354578 2.493989 0.000000 10 H 2.755893 3.688238 3.220384 2.274864 0.000000 11 H 2.153713 4.278127 4.816055 4.134733 3.095536 12 H 1.089667 2.483535 4.133621 4.815327 3.830249 13 H 3.407468 4.961398 4.356391 2.569168 1.811253 14 H 3.332049 4.332139 3.083528 1.818741 2.985237 15 H 2.755465 2.536538 1.818750 3.083607 3.753506 16 H 2.158519 1.811241 2.275686 3.218886 2.080673 11 12 13 14 15 11 H 0.000000 12 H 2.445665 0.000000 13 H 2.483508 4.277993 0.000000 14 H 3.142904 3.994287 2.536627 0.000000 15 H 3.994221 3.141571 4.332565 2.486200 0.000000 16 H 3.830308 3.095557 3.688390 3.753131 2.986173 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375047 1.411135 0.509856 2 6 0 -1.458395 0.686748 -0.254140 3 6 0 -1.454596 -0.694972 -0.253824 4 6 0 0.384200 -1.409411 0.509417 5 6 0 1.262588 -0.701755 -0.285080 6 6 0 1.257969 0.709347 -0.284964 7 1 0 0.258072 2.481232 0.401216 8 1 0 -1.987768 1.241547 0.510363 9 1 0 -1.980231 -1.252430 0.511275 10 1 0 0.067178 -1.040571 1.479902 11 1 0 1.850654 -1.217040 -1.044066 12 1 0 1.842463 1.228611 -1.043981 13 1 0 0.273884 -2.480141 0.400297 14 1 0 -1.289534 -1.247018 -1.171202 15 1 0 -1.296485 1.239172 -1.171890 16 1 0 0.060895 1.040092 1.480489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992576 3.8660852 2.4555403 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.708735992889 2.666658407509 0.963488494776 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.755967330481 1.297765522335 -0.480254711845 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.748788380765 -1.313306870325 -0.479657558387 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.726032411504 -2.663401078491 0.962658905003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.385945231305 -1.326125118397 -0.538722838396 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.377216708709 1.340471207571 -0.538503630165 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.487685371324 4.688848683279 0.758188647699 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.756337274497 2.346183737057 0.964446585925 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.742094624983 -2.366749775313 0.966170016158 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.126947685400 -1.966394464137 2.796609771077 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.497228874666 -2.299872699795 -1.972998517090 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.481750340070 2.321737907533 -1.972837890369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.517565290544 -4.686787531186 0.756451989383 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.436866453708 -2.356522637399 -2.213250738721 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.450001724383 2.341695577523 -2.214550870300 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 0.115074716603 1.965488781237 2.797719040317 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 144.0465361181 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) = 0.112860218069 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=5.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-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=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-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 -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.34942 -0.08869 0.47067 0.36865 -0.04136 2 1PX 0.04177 -0.11794 0.05615 -0.05875 -0.16488 3 1PY -0.09831 0.03944 0.01129 0.08476 0.02263 4 1PZ -0.05786 0.03537 -0.05759 0.12105 0.05059 5 2 C 1S 0.27709 0.50633 0.11864 -0.12792 0.40900 6 1PX 0.04611 -0.04444 0.03268 0.05717 -0.03780 7 1PY -0.06270 -0.14405 0.08547 0.08338 0.27832 8 1PZ 0.01258 -0.00506 0.01096 0.06221 -0.00329 9 3 C 1S 0.27699 0.50603 -0.12003 -0.12808 -0.40899 10 1PX 0.04573 -0.04527 -0.03295 0.05762 0.03612 11 1PY 0.06302 0.14400 0.08485 -0.08292 0.27856 12 1PZ 0.01253 -0.00515 -0.01090 0.06218 0.00309 13 4 C 1S 0.34930 -0.08996 -0.47050 0.36870 0.04126 14 1PX 0.04118 -0.11774 -0.05594 -0.05822 0.16470 15 1PY 0.09861 -0.04019 0.01094 -0.08515 0.02353 16 1PZ -0.05781 0.03556 0.05751 0.12098 -0.05079 17 5 C 1S 0.42075 -0.30439 -0.28751 -0.26957 0.18321 18 1PX -0.08940 -0.01549 0.08249 -0.14926 0.01645 19 1PY 0.06822 -0.06921 0.20501 -0.20450 -0.12112 20 1PZ 0.05899 -0.01170 -0.06466 0.17734 0.00861 21 6 C 1S 0.42079 -0.30365 0.28818 -0.26967 -0.18317 22 1PX -0.08897 -0.01619 -0.08374 -0.15056 -0.01560 23 1PY -0.06879 0.06964 0.20431 0.20342 -0.12116 24 1PZ 0.05899 -0.01153 0.06472 0.17739 -0.00880 25 7 H 1S 0.12148 -0.01599 0.22682 0.21651 0.00740 26 8 H 1S 0.11322 0.21078 0.07903 -0.01899 0.28970 27 9 H 1S 0.11319 0.21057 -0.07960 -0.01908 -0.28972 28 10 H 1S 0.16152 -0.00796 -0.17526 0.23628 -0.03413 29 11 H 1S 0.13871 -0.12380 -0.13504 -0.18303 0.11917 30 12 H 1S 0.13873 -0.12345 0.13534 -0.18308 -0.11905 31 13 H 1S 0.12141 -0.01660 -0.22677 0.21652 -0.00733 32 14 H 1S 0.11889 0.19654 -0.08234 -0.05944 -0.27196 33 15 H 1S 0.11894 0.19674 0.08177 -0.05939 0.27195 34 16 H 1S 0.16154 -0.00753 0.17523 0.23628 0.03385 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S 0.23976 0.06019 -0.00935 -0.00421 0.02890 2 1PX -0.15024 0.01439 -0.08342 -0.24102 -0.00975 3 1PY 0.11857 0.34634 0.09842 0.04748 0.04761 4 1PZ 0.25317 -0.15521 0.15873 0.30678 0.14833 5 2 C 1S -0.14381 0.01018 -0.00300 -0.02072 0.02214 6 1PX 0.03206 -0.00586 -0.20035 0.10924 0.11737 7 1PY -0.09360 0.09555 0.04426 0.19120 -0.56100 8 1PZ 0.05000 -0.13625 0.42615 -0.22204 -0.02963 9 3 C 1S 0.14381 0.01052 -0.00309 -0.02079 0.02200 10 1PX -0.03164 -0.00541 -0.19997 0.11038 0.11421 11 1PY -0.09374 -0.09585 -0.04511 -0.19065 0.56166 12 1PZ -0.04944 -0.13631 0.42624 -0.22203 -0.03019 13 4 C 1S -0.23984 0.06001 -0.00912 -0.00422 0.02865 14 1PX 0.14958 0.01663 -0.08283 -0.24082 -0.00992 15 1PY 0.11979 -0.34610 -0.09903 -0.04888 -0.05051 16 1PZ -0.25286 -0.15552 0.15890 0.30675 0.14751 17 5 C 1S 0.28061 0.00144 0.02494 -0.01983 -0.01999 18 1PX 0.07107 0.13127 0.20748 0.18555 0.14086 19 1PY -0.16627 -0.29682 0.03878 0.28673 -0.05474 20 1PZ -0.11734 -0.23172 -0.13220 -0.16001 -0.07139 21 6 C 1S -0.28058 0.00130 0.02515 -0.01994 -0.01958 22 1PX -0.06987 0.12927 0.20783 0.18740 0.13978 23 1PY -0.16697 0.29764 -0.03727 -0.28553 0.05566 24 1PZ 0.11746 -0.23157 -0.13239 -0.16006 -0.07036 25 7 H 1S 0.18732 0.26320 0.05765 0.03535 0.03290 26 8 H 1S -0.07756 -0.02124 0.28219 -0.07446 -0.25512 27 9 H 1S 0.07778 -0.02108 0.28214 -0.07456 -0.25533 28 10 H 1S -0.24385 -0.14814 0.10476 0.23686 0.10475 29 11 H 1S 0.25956 0.24400 0.13817 0.04723 0.10254 30 12 H 1S -0.25965 0.24385 0.13842 0.04714 0.10194 31 13 H 1S -0.18750 0.26307 0.05776 0.03518 0.03491 32 14 H 1S 0.12459 0.11927 -0.24211 0.19878 -0.16999 33 15 H 1S -0.12491 0.11899 -0.24204 0.19878 -0.17009 34 16 H 1S 0.24402 -0.14796 0.10452 0.23679 0.10592 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42924 1 1 C 1S -0.05065 -0.00730 0.05265 0.00576 0.01050 2 1PX -0.08899 0.31267 0.11524 0.07348 0.10568 3 1PY 0.48451 -0.04539 0.01139 0.33031 0.05689 4 1PZ -0.11719 0.22775 -0.29362 -0.03775 -0.23672 5 2 C 1S -0.02229 0.01002 0.00116 0.00352 0.00033 6 1PX 0.00066 -0.30403 0.11795 -0.16822 -0.15840 7 1PY -0.00515 0.03322 0.00229 -0.10915 0.00064 8 1PZ -0.04555 -0.18834 -0.27058 -0.04906 0.37587 9 3 C 1S 0.02241 0.01002 -0.00104 0.00361 -0.00035 10 1PX 0.00012 -0.30248 -0.12027 -0.16863 0.15862 11 1PY -0.00190 -0.03498 0.00138 0.10818 0.00131 12 1PZ 0.04538 -0.19068 0.26900 -0.04942 -0.37577 13 4 C 1S 0.05080 -0.00674 -0.05273 0.00571 -0.01050 14 1PX 0.08595 0.31313 -0.11243 0.07498 -0.10626 15 1PY 0.48485 0.04726 0.01140 -0.32951 0.05689 16 1PZ 0.11811 0.22489 0.29583 -0.03701 0.23673 17 5 C 1S 0.06361 0.02275 0.06565 0.04702 0.02025 18 1PX -0.14245 0.28400 0.25274 0.04129 0.14714 19 1PY 0.00331 -0.18375 -0.02574 0.38720 0.00544 20 1PZ 0.20115 0.27715 -0.20545 0.19813 -0.13765 21 6 C 1S -0.06373 0.02342 -0.06551 0.04691 -0.02032 22 1PX 0.14315 0.28523 -0.24971 0.04330 -0.14720 23 1PY 0.00480 0.18585 -0.02506 -0.38695 0.00532 24 1PZ -0.20150 0.27530 0.20789 0.19870 0.13736 25 7 H 1S 0.34741 -0.08517 0.05324 0.26986 0.06226 26 8 H 1S -0.03570 0.02603 -0.20530 -0.00869 0.28240 27 9 H 1S 0.03423 0.02394 0.20550 -0.00899 -0.28244 28 10 H 1S 0.18694 0.09027 0.20102 -0.15815 0.18461 29 11 H 1S -0.12665 0.05317 0.27308 -0.22213 0.16212 30 12 H 1S 0.12724 0.05573 -0.27219 -0.22284 -0.16164 31 13 H 1S -0.34729 -0.08469 -0.05438 0.26954 -0.06286 32 14 H 1S -0.02497 0.09253 -0.19934 -0.03120 0.27942 33 15 H 1S 0.02398 0.09081 0.20018 -0.03147 -0.27949 34 16 H 1S -0.18642 0.09226 -0.19994 -0.15884 -0.18436 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09827 1 1 C 1S 0.05628 -0.04614 -0.08127 -0.01851 0.04935 2 1PX -0.46617 0.04836 0.47935 -0.02836 -0.34788 3 1PY -0.16029 0.04292 0.14611 0.00689 -0.09936 4 1PZ -0.26539 -0.03493 0.28363 -0.02039 -0.18003 5 2 C 1S -0.02340 0.07589 0.04510 0.07038 -0.05858 6 1PX 0.23144 0.47049 0.21191 0.48772 -0.34846 7 1PY -0.01911 0.10202 0.04251 0.07192 -0.05739 8 1PZ 0.11411 0.18262 0.09004 0.19733 -0.14656 9 3 C 1S 0.02767 0.07432 0.04563 -0.06988 0.05841 10 1PX -0.20431 0.48374 0.21632 -0.48661 0.34851 11 1PY -0.02618 -0.09793 -0.04180 0.06869 -0.05528 12 1PZ -0.10365 0.18872 0.09160 -0.19658 0.14630 13 4 C 1S -0.05874 -0.04277 -0.08133 0.01791 -0.04918 14 1PX 0.46941 0.02207 0.48021 0.03211 0.34803 15 1PY -0.15973 -0.03365 -0.14329 0.00597 -0.09708 16 1PZ 0.26324 -0.05010 0.28370 0.02269 0.17983 17 5 C 1S -0.00029 0.00638 -0.00421 -0.01680 -0.05366 18 1PX 0.21641 0.33564 -0.22783 -0.34442 -0.30361 19 1PY -0.03515 -0.01975 0.04657 0.00837 0.00189 20 1PZ 0.26263 0.28934 -0.20809 -0.29337 -0.29855 21 6 C 1S 0.00068 0.00638 -0.00429 0.01676 0.05370 22 1PX -0.19651 0.34756 -0.22993 0.34275 0.30369 23 1PY -0.03532 0.02394 -0.04813 0.01020 0.00386 24 1PZ -0.24549 0.30378 -0.21004 0.29173 0.29858 25 7 H 1S -0.04105 0.00983 0.00712 -0.00189 0.02130 26 8 H 1S -0.05195 0.01161 0.04879 -0.04295 -0.00080 27 9 H 1S 0.05240 0.00858 0.04831 0.04319 0.00076 28 10 H 1S -0.00943 -0.09687 0.01173 0.07280 0.01733 29 11 H 1S -0.05394 -0.00518 -0.03359 0.01083 0.00100 30 12 H 1S 0.05351 -0.00813 -0.03352 -0.01113 -0.00100 31 13 H 1S 0.04158 0.00762 0.00707 0.00181 -0.02128 32 14 H 1S 0.07633 0.02139 0.04263 0.03146 -0.00200 33 15 H 1S -0.07495 0.02559 0.04285 -0.03112 0.00193 34 16 H 1S 0.00382 -0.09720 0.01232 -0.07273 -0.01734 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21630 1 1 C 1S -0.03958 -0.14407 0.02913 -0.01868 0.14557 2 1PX -0.13082 -0.22053 0.00098 -0.00933 0.11089 3 1PY 0.22561 0.08842 0.00212 0.03990 -0.40390 4 1PZ 0.02712 0.31208 0.00555 -0.01825 0.07965 5 2 C 1S -0.01086 0.00311 -0.20502 -0.02481 0.01610 6 1PX -0.00032 0.01146 -0.06986 0.17242 0.00039 7 1PY 0.02359 0.00181 0.62733 -0.02131 0.01637 8 1PZ -0.00047 -0.00452 -0.02649 -0.39943 -0.04767 9 3 C 1S 0.01089 0.00309 0.20518 -0.02503 0.01629 10 1PX 0.00018 0.01138 0.06652 0.17185 0.00052 11 1PY 0.02358 -0.00193 0.62762 0.02131 -0.01602 12 1PZ 0.00052 -0.00454 0.02564 -0.39924 -0.04757 13 4 C 1S 0.03946 -0.14389 -0.02927 -0.01858 0.14502 14 1PX 0.12922 -0.21988 -0.00111 -0.00902 0.10792 15 1PY 0.22620 -0.09004 0.00177 -0.03991 0.40420 16 1PZ -0.02682 0.31168 -0.00555 -0.01831 0.08010 17 5 C 1S 0.14351 0.07187 -0.00618 0.02401 -0.24145 18 1PX 0.05513 -0.29645 0.00668 -0.00110 0.07163 19 1PY 0.56938 -0.06340 -0.03705 -0.01716 0.15115 20 1PZ -0.04719 0.29504 0.00639 0.00456 -0.06956 21 6 C 1S -0.14337 0.07232 0.00634 0.02408 -0.24253 22 1PX -0.05910 -0.29697 -0.00660 -0.00123 0.07303 23 1PY 0.56908 0.06107 -0.03700 0.01725 -0.15024 24 1PZ 0.04750 0.29525 -0.00625 0.00459 -0.06989 25 7 H 1S -0.24700 0.04575 -0.02671 -0.02818 0.29826 26 8 H 1S -0.00912 0.00540 -0.16534 0.41267 0.02789 27 9 H 1S 0.00904 0.00533 0.16567 0.41217 0.02791 28 10 H 1S -0.07521 -0.20581 0.01968 0.03853 -0.28591 29 11 H 1S 0.11083 0.31081 -0.01450 -0.02069 0.16592 30 12 H 1S -0.11069 0.31079 0.01453 -0.02076 0.16618 31 13 H 1S 0.24688 0.04543 0.02645 -0.02820 0.29840 32 14 H 1S 0.00330 -0.00752 0.16641 -0.36573 -0.06321 33 15 H 1S -0.00328 -0.00742 -0.16705 -0.36577 -0.06331 34 16 H 1S 0.07517 -0.20605 -0.01947 0.03859 -0.28603 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.21324 -0.16729 0.39970 0.00808 -0.18654 2 1PX 0.23197 0.01900 -0.04632 0.01083 0.05162 3 1PY -0.03743 0.11559 0.14284 0.01529 -0.36972 4 1PZ -0.34144 -0.15128 0.14491 0.01106 0.00840 5 2 C 1S 0.00713 -0.08904 0.09928 0.47102 -0.02670 6 1PX -0.01917 0.03847 -0.02278 -0.13206 -0.00508 7 1PY -0.00763 0.02388 0.06779 -0.03133 0.04042 8 1PZ -0.00277 -0.01450 -0.01961 0.06235 0.02908 9 3 C 1S -0.00703 0.08892 0.09919 -0.47053 0.02708 10 1PX 0.01919 -0.03855 -0.02225 0.13205 0.00481 11 1PY -0.00759 0.02374 -0.06809 -0.03098 0.04015 12 1PZ 0.00276 0.01458 -0.01955 -0.06259 -0.02916 13 4 C 1S -0.21332 0.16658 0.39967 -0.00847 0.18668 14 1PX -0.23211 -0.01952 -0.04536 -0.01069 -0.05009 15 1PY -0.04000 0.11609 -0.14230 0.01530 -0.36980 16 1PZ 0.34148 0.15084 0.14475 -0.01130 -0.00720 17 5 C 1S 0.35224 -0.34061 -0.00700 -0.07385 0.15224 18 1PX -0.24883 -0.13142 0.05817 -0.04266 -0.07936 19 1PY -0.03217 -0.05562 0.03310 0.00473 0.28357 20 1PZ 0.17414 0.15565 -0.08036 0.07046 0.10126 21 6 C 1S -0.35195 0.34020 -0.00561 0.07363 -0.15059 22 1PX 0.24859 0.13167 0.05851 0.04246 0.07790 23 1PY -0.03038 -0.05496 -0.03330 0.00486 0.28536 24 1PZ -0.17373 -0.15549 -0.08074 -0.07031 -0.10196 25 7 H 1S -0.14892 -0.00083 -0.38469 0.00012 0.43432 26 8 H 1S -0.00313 0.07169 -0.07829 -0.40797 -0.02333 27 9 H 1S 0.00305 -0.07162 -0.07821 0.40760 0.02299 28 10 H 1S -0.20148 -0.31376 -0.32139 -0.00284 -0.02530 29 11 H 1S -0.04797 0.40007 -0.05125 0.11444 0.10915 30 12 H 1S 0.04823 -0.39955 -0.05230 -0.11405 -0.11135 31 13 H 1S 0.14806 0.00189 -0.38398 0.00023 -0.43417 32 14 H 1S 0.00434 -0.03586 -0.10359 0.25255 -0.01909 33 15 H 1S -0.00445 0.03601 -0.10352 -0.25318 0.01871 34 16 H 1S 0.20169 0.31436 -0.32116 0.00328 0.02407 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09192 -0.00048 0.10220 0.31136 2 1PX 0.12622 -0.00504 -0.04615 -0.02304 3 1PY 0.14268 0.02423 -0.01171 -0.08965 4 1PZ -0.22856 -0.01003 0.05721 0.17340 5 2 C 1S -0.04526 -0.11034 -0.35816 -0.06433 6 1PX 0.00388 -0.16352 0.05417 -0.01038 7 1PY -0.03314 0.00303 -0.27267 -0.01587 8 1PZ 0.00758 0.45135 0.04441 -0.00118 9 3 C 1S -0.04496 0.10515 -0.36020 0.06522 10 1PX 0.00367 0.16429 0.05042 0.01034 11 1PY 0.03332 0.00765 0.27316 -0.01650 12 1PZ 0.00736 -0.45097 0.05059 0.00107 13 4 C 1S 0.09300 0.00186 0.10127 -0.31202 14 1PX 0.12711 0.00424 -0.04629 0.02389 15 1PY -0.14370 0.02451 0.01087 -0.08961 16 1PZ -0.22887 0.01083 0.05670 -0.17377 17 5 C 1S -0.29782 -0.01250 0.01755 -0.06273 18 1PX -0.06893 0.01067 0.03815 -0.19831 19 1PY 0.24396 -0.02378 -0.01462 0.05138 20 1PZ 0.12829 -0.01421 -0.02811 0.26137 21 6 C 1S -0.29861 0.01277 0.01766 0.06273 22 1PX -0.06720 -0.00995 0.03893 0.19773 23 1PY -0.24295 -0.02362 0.01536 0.05271 24 1PZ 0.12807 0.01378 -0.02923 -0.26119 25 7 H 1S -0.19803 -0.02474 -0.06165 -0.10405 26 8 H 1S 0.04087 -0.26842 0.33304 0.05552 27 9 H 1S 0.04085 0.27348 0.32975 -0.05637 28 10 H 1S 0.17202 -0.01687 -0.12783 0.38477 29 11 H 1S 0.39647 -0.01133 -0.05075 0.28384 30 12 H 1S 0.39626 0.01055 -0.05199 -0.28366 31 13 H 1S -0.20035 0.02401 -0.06165 0.10434 32 14 H 1S 0.04554 -0.42381 0.37745 -0.05714 33 15 H 1S 0.04579 0.42894 0.37097 0.05623 34 16 H 1S 0.17191 0.01505 -0.12899 -0.38395 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03128 0.98510 3 1PY 0.03038 0.00260 1.08815 4 1PZ 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13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.00000 1.00941 23 1PY 0.00000 0.00000 0.99327 24 1PZ 0.00000 0.00000 0.00000 1.05074 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86254 27 9 H 1S 0.00000 0.86256 28 10 H 1S 0.00000 0.00000 0.85078 29 11 H 1S 0.00000 0.00000 0.00000 0.86250 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98510 3 1PY 1.08815 4 1PZ 1.07111 5 2 C 1S 1.11899 6 1PX 1.02287 7 1PY 1.02270 8 1PZ 1.11571 9 3 C 1S 1.11901 10 1PX 1.02280 11 1PY 1.02282 12 1PZ 1.11575 13 4 C 1S 1.12396 14 1PX 0.98528 15 1PY 1.08809 16 1PZ 1.07121 17 5 C 1S 1.10055 18 1PX 1.00970 19 1PY 0.99289 20 1PZ 1.05067 21 6 C 1S 1.10057 22 1PX 1.00941 23 1PY 0.99327 24 1PZ 1.05074 25 7 H 1S 0.86535 26 8 H 1S 0.86254 27 9 H 1S 0.86256 28 10 H 1S 0.85078 29 11 H 1S 0.86250 30 12 H 1S 0.86249 31 13 H 1S 0.86533 32 14 H 1S 0.85614 33 15 H 1S 0.85615 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268339 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280272 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280381 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268550 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153817 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153986 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865349 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862544 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862557 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850780 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862504 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862492 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865330 0.000000 0.000000 0.000000 14 H 0.000000 0.856138 0.000000 0.000000 15 H 0.000000 0.000000 0.856155 0.000000 16 H 0.000000 0.000000 0.000000 0.850804 Mulliken charges: 1 1 C -0.268339 2 C -0.280272 3 C -0.280381 4 C -0.268550 5 C -0.153817 6 C -0.153986 7 H 0.134651 8 H 0.137456 9 H 0.137443 10 H 0.149220 11 H 0.137496 12 H 0.137508 13 H 0.134670 14 H 0.143862 15 H 0.143845 16 H 0.149196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015508 2 C 0.001029 3 C 0.000924 4 C 0.015340 5 C -0.016321 6 C -0.016479 APT charges: 1 1 C -0.268339 2 C -0.280272 3 C -0.280381 4 C -0.268550 5 C -0.153817 6 C -0.153986 7 H 0.134651 8 H 0.137456 9 H 0.137443 10 H 0.149220 11 H 0.137496 12 H 0.137508 13 H 0.134670 14 H 0.143862 15 H 0.143845 16 H 0.149196 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015508 2 C 0.001029 3 C 0.000924 4 C 0.015340 5 C -0.016321 6 C -0.016479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0007 Z= 0.1477 Tot= 0.5519 N-N= 1.440465361181D+02 E-N=-2.461430122303D+02 KE=-2.102708766677D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952683 -0.971446 3 O -0.926224 -0.941266 4 O -0.805960 -0.818319 5 O -0.751848 -0.777572 6 O -0.656486 -0.680196 7 O -0.619261 -0.613089 8 O -0.588256 -0.586487 9 O -0.530474 -0.499581 10 O -0.512348 -0.489811 11 O -0.501750 -0.505156 12 O -0.462294 -0.453825 13 O -0.461045 -0.480583 14 O -0.440213 -0.447706 15 O -0.429241 -0.457704 16 O -0.327554 -0.360861 17 O -0.325329 -0.354734 18 V 0.017326 -0.260068 19 V 0.030665 -0.254566 20 V 0.098267 -0.218324 21 V 0.184948 -0.168045 22 V 0.193662 -0.188146 23 V 0.209703 -0.151706 24 V 0.210092 -0.237069 25 V 0.216297 -0.211580 26 V 0.218233 -0.178870 27 V 0.224918 -0.243719 28 V 0.229016 -0.244550 29 V 0.234957 -0.245843 30 V 0.238253 -0.189013 31 V 0.239730 -0.207080 32 V 0.244452 -0.201753 33 V 0.244616 -0.228603 34 V 0.249278 -0.209637 Total kinetic energy from orbitals=-2.102708766677D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.481 -0.019 60.149 -7.643 -0.027 24.968 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 -0.000001518 0.000010744 0.000010382 2 6 -0.000017007 0.000028891 0.000002238 3 6 0.000000591 -0.000044615 -0.000014065 4 6 -0.000025780 -0.000014017 0.000032183 5 6 0.000014084 0.000022115 -0.000037445 6 6 0.000010554 0.000000722 -0.000001445 7 1 0.000002776 -0.000002839 -0.000001942 8 1 0.000006100 -0.000002785 0.000002214 9 1 0.000002092 0.000004067 0.000001111 10 1 0.000001692 -0.000002346 0.000012845 11 1 -0.000002862 0.000000815 -0.000003354 12 1 0.000002059 0.000000319 0.000000897 13 1 -0.000006859 0.000001514 0.000000048 14 1 0.000008276 -0.000003173 0.000000772 15 1 0.000008384 0.000002410 0.000004800 16 1 -0.000002580 -0.000001823 -0.000009238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044615 RMS 0.000013115 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045745 RMS 0.000007456 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 --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05105 0.06053 Eigenvalues --- 0.06091 0.06243 0.07165 0.08992 0.10733 Eigenvalues --- 0.11016 0.12588 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40491 0.56168 Eigenvalues --- 0.56712 0.64390 Eigenvectors required to have negative eigenvalues: R1 R8 R5 R14 D21 1 0.59282 0.59249 -0.16019 0.15734 0.15626 D23 D14 D36 R2 R11 1 -0.15611 -0.13974 0.13974 -0.13643 -0.13631 RFO step: Lambda0=1.477857593D-09 Lambda=-7.82369418D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040581 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99530 0.00000 0.00000 0.00096 0.00096 3.99626 R2 2.60741 0.00001 0.00000 -0.00003 -0.00003 2.60738 R3 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 R4 2.05146 -0.00001 0.00000 -0.00005 -0.00005 2.05141 R5 2.61108 0.00003 0.00000 0.00006 0.00006 2.61114 R6 2.04624 0.00000 0.00000 -0.00005 -0.00005 2.04619 R7 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04720 R8 3.99718 -0.00001 0.00000 -0.00091 -0.00091 3.99626 R9 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R10 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R11 2.60725 0.00005 0.00000 0.00013 0.00013 2.60738 R12 2.05136 0.00001 0.00000 0.00004 0.00004 2.05141 R13 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R14 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R15 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R16 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.74415 0.00000 0.00000 -0.00014 -0.00014 1.74401 A2 1.78118 0.00000 0.00000 0.00017 0.00017 1.78134 A3 1.52582 0.00000 0.00000 -0.00045 -0.00045 1.52537 A4 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A5 2.12514 0.00000 0.00000 0.00007 0.00007 2.12521 A6 1.97854 0.00000 0.00000 0.00007 0.00007 1.97862 A7 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A8 1.56407 0.00000 0.00000 -0.00007 -0.00007 1.56401 A9 1.57260 -0.00001 0.00000 -0.00052 -0.00052 1.57209 A10 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A11 2.10563 0.00000 0.00000 0.00011 0.00011 2.10574 A12 1.99315 0.00000 0.00000 0.00010 0.00010 1.99325 A13 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A14 2.11024 0.00000 0.00000 -0.00011 -0.00011 2.11013 A15 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A16 1.56395 0.00000 0.00000 0.00006 0.00006 1.56401 A17 1.57178 0.00000 0.00000 0.00030 0.00030 1.57209 A18 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A19 1.74409 -0.00001 0.00000 -0.00008 -0.00008 1.74401 A20 1.52473 0.00001 0.00000 0.00064 0.00064 1.52537 A21 1.78159 -0.00001 0.00000 -0.00025 -0.00025 1.78134 A22 2.12524 0.00000 0.00000 -0.00004 -0.00004 2.12521 A23 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A24 1.97867 0.00000 0.00000 -0.00005 -0.00005 1.97862 A25 2.10688 0.00000 0.00000 -0.00004 -0.00004 2.10684 A26 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A27 2.06542 0.00000 0.00000 0.00004 0.00004 2.06545 A28 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A29 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A30 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 D1 0.90942 0.00000 0.00000 -0.00060 -0.00060 0.90882 D2 3.05504 0.00000 0.00000 -0.00060 -0.00060 3.05445 D3 -1.23500 0.00000 0.00000 -0.00049 -0.00049 -1.23549 D4 3.08842 0.00000 0.00000 -0.00056 -0.00056 3.08785 D5 -1.04915 0.00000 0.00000 -0.00056 -0.00056 -1.04971 D6 0.94400 0.00000 0.00000 -0.00046 -0.00046 0.94354 D7 -1.21651 0.00000 0.00000 -0.00057 -0.00057 -1.21708 D8 0.92911 0.00000 0.00000 -0.00058 -0.00058 0.92854 D9 2.92226 0.00000 0.00000 -0.00047 -0.00047 2.92179 D10 -1.04105 0.00000 0.00000 0.00036 0.00036 -1.04069 D11 1.91832 0.00000 0.00000 0.00039 0.00039 1.91871 D12 -2.97184 0.00000 0.00000 0.00025 0.00025 -2.97159 D13 -0.01247 0.00000 0.00000 0.00028 0.00028 -0.01219 D14 0.58450 0.00000 0.00000 -0.00025 -0.00025 0.58425 D15 -2.73931 0.00000 0.00000 -0.00022 -0.00022 -2.73953 D16 -0.00077 0.00001 0.00000 0.00077 0.00077 0.00000 D17 1.77968 0.00000 0.00000 0.00075 0.00075 1.78043 D18 -1.78891 0.00001 0.00000 0.00044 0.00044 -1.78847 D19 -1.78126 0.00000 0.00000 0.00083 0.00083 -1.78043 D20 -0.00081 0.00000 0.00000 0.00081 0.00081 0.00000 D21 2.71378 0.00001 0.00000 0.00051 0.00051 2.71429 D22 1.78828 0.00000 0.00000 0.00018 0.00018 1.78847 D23 -2.71445 -0.00001 0.00000 0.00016 0.00016 -2.71429 D24 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D25 -0.90799 0.00000 0.00000 -0.00083 -0.00083 -0.90882 D26 1.21784 0.00000 0.00000 -0.00075 -0.00075 1.21709 D27 -3.08717 0.00000 0.00000 -0.00068 -0.00068 -3.08785 D28 -3.05373 0.00000 0.00000 -0.00071 -0.00071 -3.05444 D29 -0.92790 0.00000 0.00000 -0.00064 -0.00064 -0.92854 D30 1.05028 0.00000 0.00000 -0.00057 -0.00057 1.04971 D31 1.23623 0.00000 0.00000 -0.00073 -0.00073 1.23549 D32 -2.92112 0.00000 0.00000 -0.00066 -0.00066 -2.92179 D33 -0.94295 0.00000 0.00000 -0.00059 -0.00059 -0.94354 D34 1.04005 0.00001 0.00000 0.00064 0.00064 1.04069 D35 -1.91937 0.00001 0.00000 0.00066 0.00066 -1.91871 D36 -0.58418 0.00000 0.00000 -0.00007 -0.00007 -0.58425 D37 2.73958 0.00000 0.00000 -0.00005 -0.00005 2.73953 D38 2.97133 0.00000 0.00000 0.00026 0.00026 2.97159 D39 0.01191 0.00000 0.00000 0.00028 0.00028 0.01219 D40 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D41 -2.96241 -0.00001 0.00000 -0.00020 -0.00020 -2.96261 D42 2.96281 0.00000 0.00000 -0.00020 -0.00020 2.96261 D43 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001190 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-3.837954D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1142 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3817 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0834 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1152 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3797 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9326 -DE/DX = 0.0 ! ! A2 A(2,1,7) 102.054 -DE/DX = 0.0 ! ! A3 A(2,1,16) 87.4229 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.9571 -DE/DX = 0.0 ! ! A5 A(6,1,16) 121.7616 -DE/DX = 0.0 ! ! A6 A(7,1,16) 113.3622 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8865 -DE/DX = 0.0 ! ! A8 A(1,2,8) 89.6148 -DE/DX = 0.0 ! ! A9 A(1,2,15) 90.1035 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.9002 -DE/DX = 0.0 ! ! A11 A(3,2,15) 120.644 -DE/DX = 0.0 ! ! A12 A(8,2,15) 114.1988 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8911 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.908 -DE/DX = 0.0 ! ! A15 A(2,3,14) 120.6512 -DE/DX = 0.0 ! ! A16 A(4,3,9) 89.6075 -DE/DX = 0.0 ! ! A17 A(4,3,14) 90.0566 -DE/DX = 0.0 ! ! A18 A(9,3,14) 114.2034 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.929 -DE/DX = 0.0 ! ! A20 A(3,4,10) 87.3606 -DE/DX = 0.0 ! ! A21 A(3,4,13) 102.0777 -DE/DX = 0.0 ! ! A22 A(5,4,10) 121.7674 -DE/DX = 0.0 ! ! A23 A(5,4,13) 120.96 -DE/DX = 0.0 ! ! A24 A(10,4,13) 113.3693 -DE/DX = 0.0 ! ! A25 A(4,5,6) 120.7153 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.1411 -DE/DX = 0.0 ! ! A27 A(6,5,11) 118.3398 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7146 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.14 -DE/DX = 0.0 ! ! A30 A(5,6,12) 118.341 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.1058 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 175.041 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -70.7603 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.9532 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -60.1116 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 54.0871 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -69.7009 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 53.2344 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 167.433 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.648 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 109.9119 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -170.2741 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -0.7142 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 33.4892 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -156.951 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0443 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 101.968 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -102.4972 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.0588 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -0.0465 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 155.4883 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 102.4611 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -155.5265 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 0.0083 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.0243 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 69.7771 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -176.882 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -174.9659 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) -53.1645 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 60.1764 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 70.8306 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -167.3681 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) -54.0272 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.5907 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -109.972 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -33.4709 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 156.9664 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 170.2449 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) 0.6822 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.01 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -169.7338 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) 169.7568 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) 0.013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.034056 -0.944272 0.000000 2 6 0 1.200614 -1.668659 -0.763996 3 6 0 1.204413 -3.050379 -0.763680 4 6 0 3.043209 -3.764818 -0.000439 5 6 0 3.921597 -3.057162 -0.794936 6 6 0 3.916978 -1.646060 -0.794820 7 1 0 2.917081 0.125825 -0.108640 8 1 0 0.671241 -1.113860 0.000507 9 1 0 0.678778 -3.607837 0.001419 10 1 0 2.726187 -3.395978 0.970046 11 1 0 4.509663 -3.572447 -1.553922 12 1 0 4.501472 -1.126796 -1.553837 13 1 0 2.932893 -4.835548 -0.109559 14 1 0 1.369475 -3.602425 -1.681058 15 1 0 1.362524 -1.116235 -1.681746 16 1 0 2.719904 -1.315315 0.970633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114222 0.000000 3 C 2.892488 1.381725 0.000000 4 C 2.820561 2.893451 2.115214 0.000000 5 C 2.425687 3.054938 2.717372 1.379699 0.000000 6 C 1.379781 2.716633 3.054683 2.425623 1.411110 7 H 1.081940 2.568253 3.667503 3.894190 3.407559 8 H 2.368893 1.082822 2.149037 3.557220 3.869621 9 H 3.555547 2.149089 1.082787 2.369637 3.384272 10 H 2.654550 2.884078 2.332604 1.085535 2.158463 11 H 3.391076 3.898487 3.438272 2.144948 1.089679 12 H 2.145002 3.437023 3.898092 3.390979 2.153717 13 H 3.894132 3.668551 2.569503 1.081915 2.147076 14 H 3.558450 2.146851 1.083320 2.377443 2.756057 15 H 2.377364 1.083352 2.146802 3.559001 3.332039 16 H 1.085584 2.332816 2.883574 2.654726 2.755963 6 7 8 9 10 6 C 0.000000 7 H 2.147141 0.000000 8 H 3.383872 2.567592 0.000000 9 H 3.868915 4.354578 2.493989 0.000000 10 H 2.755893 3.688238 3.220384 2.274864 0.000000 11 H 2.153713 4.278127 4.816055 4.134733 3.095536 12 H 1.089667 2.483535 4.133621 4.815327 3.830249 13 H 3.407468 4.961398 4.356391 2.569168 1.811253 14 H 3.332049 4.332139 3.083528 1.818741 2.985237 15 H 2.755465 2.536538 1.818750 3.083607 3.753506 16 H 2.158519 1.811241 2.275686 3.218886 2.080673 11 12 13 14 15 11 H 0.000000 12 H 2.445665 0.000000 13 H 2.483508 4.277993 0.000000 14 H 3.142904 3.994287 2.536627 0.000000 15 H 3.994221 3.141571 4.332565 2.486200 0.000000 16 H 3.830308 3.095557 3.688390 3.753131 2.986173 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375047 1.411135 0.509856 2 6 0 -1.458395 0.686748 -0.254140 3 6 0 -1.454596 -0.694972 -0.253824 4 6 0 0.384200 -1.409411 0.509417 5 6 0 1.262588 -0.701755 -0.285080 6 6 0 1.257969 0.709347 -0.284964 7 1 0 0.258072 2.481232 0.401216 8 1 0 -1.987768 1.241547 0.510363 9 1 0 -1.980231 -1.252430 0.511275 10 1 0 0.067178 -1.040571 1.479902 11 1 0 1.850654 -1.217040 -1.044066 12 1 0 1.842463 1.228611 -1.043981 13 1 0 0.273884 -2.480141 0.400297 14 1 0 -1.289534 -1.247018 -1.171202 15 1 0 -1.296485 1.239172 -1.171890 16 1 0 0.060895 1.040092 1.480489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992576 3.8660852 2.4555403 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C6H10|ST3515|23-Jan-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,3.0340557,-0.944 27243,0.|C,1.2006137,-1.66865943,-0.763996|C,1.2044127,-3.05037943,-0. 76368|C,3.0432087,-3.76481843,-0.000439|C,3.9215967,-3.05716243,-0.794 936|C,3.9169777,-1.64606043,-0.79482|H,2.9170807,0.12582457,-0.10864|H ,0.6712407,-1.11386043,0.000507|H,0.6787777,-3.60783743,0.001419|H,2.7 261867,-3.39597843,0.970046|H,4.5096627,-3.57244743,-1.553922|H,4.5014 717,-1.12679643,-1.553837|H,2.9328927,-4.83554843,-0.109559|H,1.369474 7,-3.60242543,-1.681058|H,1.3625237,-1.11623543,-1.681746|H,2.7199037, -1.31531543,0.970633||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602| RMSD=2.964e-009|RMSF=1.312e-005|Dipole=-0.2092351,-0.0002837,0.0581028 |Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:41:41 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 1\Reactants min 1 TS MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0340557,-0.94427243,0. C,0,1.2006137,-1.66865943,-0.763996 C,0,1.2044127,-3.05037943,-0.76368 C,0,3.0432087,-3.76481843,-0.000439 C,0,3.9215967,-3.05716243,-0.794936 C,0,3.9169777,-1.64606043,-0.79482 H,0,2.9170807,0.12582457,-0.10864 H,0,0.6712407,-1.11386043,0.000507 H,0,0.6787777,-3.60783743,0.001419 H,0,2.7261867,-3.39597843,0.970046 H,0,4.5096627,-3.57244743,-1.553922 H,0,4.5014717,-1.12679643,-1.553837 H,0,2.9328927,-4.83554843,-0.109559 H,0,1.3694747,-3.60242543,-1.681058 H,0,1.3625237,-1.11623543,-1.681746 H,0,2.7199037,-1.31531543,0.970633 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1142 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3817 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0834 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1152 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3797 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4111 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9326 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 102.054 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 87.4229 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.9571 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 121.7616 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 113.3622 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8865 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 89.6148 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 90.1035 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.9002 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 120.644 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 114.1988 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.8911 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.908 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 120.6512 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 89.6075 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 90.0566 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 114.2034 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 99.929 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 87.3606 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 102.0777 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 121.7674 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 120.96 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 113.3693 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 120.7153 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.1411 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 118.3398 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.7146 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.14 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 118.341 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.1058 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 175.041 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -70.7603 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.9532 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -60.1116 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 54.0871 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -69.7009 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) 53.2344 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 167.433 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -59.648 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 109.9119 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -170.2741 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -0.7142 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 33.4892 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) -156.951 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0443 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 101.968 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -102.4972 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -102.0588 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) -0.0465 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 155.4883 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) 102.4611 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,9) -155.5265 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) 0.0083 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -52.0243 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 69.7771 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -176.882 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -174.9659 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) -53.1645 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,13) 60.1764 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 70.8306 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,10) -167.3681 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) -54.0272 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 59.5907 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -109.972 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -33.4709 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 156.9664 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 170.2449 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) 0.6822 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 0.01 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) -169.7338 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) 169.7568 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) 0.013 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 3.034056 -0.944272 0.000000 2 6 0 1.200614 -1.668659 -0.763996 3 6 0 1.204413 -3.050379 -0.763680 4 6 0 3.043209 -3.764818 -0.000439 5 6 0 3.921597 -3.057162 -0.794936 6 6 0 3.916978 -1.646060 -0.794820 7 1 0 2.917081 0.125825 -0.108640 8 1 0 0.671241 -1.113860 0.000507 9 1 0 0.678778 -3.607837 0.001419 10 1 0 2.726187 -3.395978 0.970046 11 1 0 4.509663 -3.572447 -1.553922 12 1 0 4.501472 -1.126796 -1.553837 13 1 0 2.932893 -4.835548 -0.109559 14 1 0 1.369475 -3.602425 -1.681058 15 1 0 1.362524 -1.116235 -1.681746 16 1 0 2.719904 -1.315315 0.970633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114222 0.000000 3 C 2.892488 1.381725 0.000000 4 C 2.820561 2.893451 2.115214 0.000000 5 C 2.425687 3.054938 2.717372 1.379699 0.000000 6 C 1.379781 2.716633 3.054683 2.425623 1.411110 7 H 1.081940 2.568253 3.667503 3.894190 3.407559 8 H 2.368893 1.082822 2.149037 3.557220 3.869621 9 H 3.555547 2.149089 1.082787 2.369637 3.384272 10 H 2.654550 2.884078 2.332604 1.085535 2.158463 11 H 3.391076 3.898487 3.438272 2.144948 1.089679 12 H 2.145002 3.437023 3.898092 3.390979 2.153717 13 H 3.894132 3.668551 2.569503 1.081915 2.147076 14 H 3.558450 2.146851 1.083320 2.377443 2.756057 15 H 2.377364 1.083352 2.146802 3.559001 3.332039 16 H 1.085584 2.332816 2.883574 2.654726 2.755963 6 7 8 9 10 6 C 0.000000 7 H 2.147141 0.000000 8 H 3.383872 2.567592 0.000000 9 H 3.868915 4.354578 2.493989 0.000000 10 H 2.755893 3.688238 3.220384 2.274864 0.000000 11 H 2.153713 4.278127 4.816055 4.134733 3.095536 12 H 1.089667 2.483535 4.133621 4.815327 3.830249 13 H 3.407468 4.961398 4.356391 2.569168 1.811253 14 H 3.332049 4.332139 3.083528 1.818741 2.985237 15 H 2.755465 2.536538 1.818750 3.083607 3.753506 16 H 2.158519 1.811241 2.275686 3.218886 2.080673 11 12 13 14 15 11 H 0.000000 12 H 2.445665 0.000000 13 H 2.483508 4.277993 0.000000 14 H 3.142904 3.994287 2.536627 0.000000 15 H 3.994221 3.141571 4.332565 2.486200 0.000000 16 H 3.830308 3.095557 3.688390 3.753131 2.986173 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375047 1.411135 0.509856 2 6 0 -1.458395 0.686748 -0.254140 3 6 0 -1.454596 -0.694972 -0.253824 4 6 0 0.384200 -1.409411 0.509417 5 6 0 1.262588 -0.701755 -0.285080 6 6 0 1.257969 0.709347 -0.284964 7 1 0 0.258072 2.481232 0.401216 8 1 0 -1.987768 1.241547 0.510363 9 1 0 -1.980231 -1.252430 0.511275 10 1 0 0.067178 -1.040571 1.479902 11 1 0 1.850654 -1.217040 -1.044066 12 1 0 1.842463 1.228611 -1.043981 13 1 0 0.273884 -2.480141 0.400297 14 1 0 -1.289534 -1.247018 -1.171202 15 1 0 -1.296485 1.239172 -1.171890 16 1 0 0.060895 1.040092 1.480489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992576 3.8660852 2.4555403 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.708735992889 2.666658407509 0.963488494776 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.755967330481 1.297765522335 -0.480254711845 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.748788380765 -1.313306870325 -0.479657558387 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.726032411504 -2.663401078491 0.962658905003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.385945231305 -1.326125118397 -0.538722838396 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.377216708709 1.340471207571 -0.538503630165 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.487685371324 4.688848683279 0.758188647699 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.756337274497 2.346183737057 0.964446585925 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.742094624983 -2.366749775313 0.966170016158 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.126947685401 -1.966394464137 2.796609771077 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.497228874666 -2.299872699795 -1.972998517090 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.481750340070 2.321737907533 -1.972837890369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.517565290544 -4.686787531186 0.756451989383 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.436866453708 -2.356522637399 -2.213250738721 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.450001724383 2.341695577523 -2.214550870300 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 0.115074716603 1.965488781237 2.797719040317 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 144.0465361181 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:\Yr 3 TS Comp Lab\Exercise 1\Reactants min 1 TS MO.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) = 0.112860218070 A.U. after 2 cycles NFock= 1 Conv=0.24D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-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=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.59D-07 Max=2.42D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.14D-08 Max=8.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-08 Max=1.74D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.34942 -0.08869 0.47067 0.36865 -0.04136 2 1PX 0.04177 -0.11794 0.05615 -0.05875 -0.16488 3 1PY -0.09831 0.03944 0.01129 0.08476 0.02263 4 1PZ -0.05786 0.03537 -0.05759 0.12105 0.05059 5 2 C 1S 0.27709 0.50633 0.11864 -0.12792 0.40900 6 1PX 0.04611 -0.04444 0.03268 0.05717 -0.03780 7 1PY -0.06270 -0.14405 0.08547 0.08338 0.27832 8 1PZ 0.01258 -0.00506 0.01096 0.06221 -0.00329 9 3 C 1S 0.27699 0.50603 -0.12003 -0.12808 -0.40899 10 1PX 0.04573 -0.04527 -0.03295 0.05762 0.03612 11 1PY 0.06302 0.14400 0.08485 -0.08292 0.27856 12 1PZ 0.01253 -0.00515 -0.01090 0.06218 0.00309 13 4 C 1S 0.34930 -0.08996 -0.47050 0.36870 0.04126 14 1PX 0.04118 -0.11774 -0.05594 -0.05822 0.16470 15 1PY 0.09861 -0.04019 0.01094 -0.08515 0.02353 16 1PZ -0.05781 0.03556 0.05751 0.12098 -0.05079 17 5 C 1S 0.42075 -0.30439 -0.28751 -0.26957 0.18321 18 1PX -0.08940 -0.01549 0.08249 -0.14926 0.01645 19 1PY 0.06822 -0.06921 0.20501 -0.20450 -0.12112 20 1PZ 0.05899 -0.01170 -0.06466 0.17734 0.00861 21 6 C 1S 0.42079 -0.30365 0.28818 -0.26967 -0.18317 22 1PX -0.08897 -0.01619 -0.08374 -0.15056 -0.01560 23 1PY -0.06879 0.06964 0.20431 0.20342 -0.12116 24 1PZ 0.05899 -0.01153 0.06472 0.17739 -0.00880 25 7 H 1S 0.12148 -0.01599 0.22682 0.21651 0.00740 26 8 H 1S 0.11322 0.21078 0.07903 -0.01899 0.28970 27 9 H 1S 0.11319 0.21057 -0.07960 -0.01908 -0.28972 28 10 H 1S 0.16152 -0.00796 -0.17526 0.23628 -0.03413 29 11 H 1S 0.13871 -0.12380 -0.13504 -0.18303 0.11917 30 12 H 1S 0.13873 -0.12345 0.13534 -0.18308 -0.11905 31 13 H 1S 0.12141 -0.01660 -0.22677 0.21652 -0.00733 32 14 H 1S 0.11889 0.19654 -0.08234 -0.05944 -0.27196 33 15 H 1S 0.11894 0.19674 0.08177 -0.05939 0.27195 34 16 H 1S 0.16154 -0.00753 0.17523 0.23628 0.03385 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S 0.23976 0.06019 -0.00935 -0.00421 0.02890 2 1PX -0.15024 0.01439 -0.08342 -0.24102 -0.00975 3 1PY 0.11857 0.34634 0.09842 0.04748 0.04761 4 1PZ 0.25317 -0.15521 0.15873 0.30678 0.14833 5 2 C 1S -0.14381 0.01018 -0.00300 -0.02072 0.02214 6 1PX 0.03206 -0.00586 -0.20035 0.10924 0.11737 7 1PY -0.09360 0.09555 0.04426 0.19120 -0.56100 8 1PZ 0.05000 -0.13625 0.42615 -0.22204 -0.02963 9 3 C 1S 0.14381 0.01052 -0.00309 -0.02079 0.02200 10 1PX -0.03164 -0.00541 -0.19997 0.11038 0.11421 11 1PY -0.09374 -0.09585 -0.04511 -0.19065 0.56166 12 1PZ -0.04944 -0.13631 0.42624 -0.22203 -0.03019 13 4 C 1S -0.23984 0.06001 -0.00912 -0.00422 0.02865 14 1PX 0.14958 0.01663 -0.08283 -0.24082 -0.00992 15 1PY 0.11979 -0.34610 -0.09903 -0.04888 -0.05051 16 1PZ -0.25286 -0.15552 0.15890 0.30675 0.14751 17 5 C 1S 0.28061 0.00144 0.02494 -0.01983 -0.01999 18 1PX 0.07107 0.13127 0.20748 0.18555 0.14086 19 1PY -0.16627 -0.29682 0.03878 0.28673 -0.05474 20 1PZ -0.11734 -0.23172 -0.13220 -0.16001 -0.07139 21 6 C 1S -0.28058 0.00130 0.02515 -0.01994 -0.01958 22 1PX -0.06987 0.12927 0.20783 0.18740 0.13978 23 1PY -0.16697 0.29764 -0.03727 -0.28553 0.05566 24 1PZ 0.11746 -0.23157 -0.13239 -0.16006 -0.07036 25 7 H 1S 0.18732 0.26320 0.05765 0.03535 0.03290 26 8 H 1S -0.07756 -0.02124 0.28219 -0.07446 -0.25512 27 9 H 1S 0.07778 -0.02108 0.28214 -0.07456 -0.25533 28 10 H 1S -0.24385 -0.14814 0.10476 0.23686 0.10475 29 11 H 1S 0.25956 0.24400 0.13817 0.04723 0.10254 30 12 H 1S -0.25965 0.24385 0.13842 0.04714 0.10194 31 13 H 1S -0.18750 0.26307 0.05776 0.03518 0.03491 32 14 H 1S 0.12459 0.11927 -0.24211 0.19878 -0.16999 33 15 H 1S -0.12491 0.11899 -0.24204 0.19878 -0.17009 34 16 H 1S 0.24402 -0.14796 0.10452 0.23679 0.10592 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42924 1 1 C 1S -0.05065 -0.00730 0.05265 0.00576 0.01050 2 1PX -0.08899 0.31267 0.11524 0.07348 0.10568 3 1PY 0.48451 -0.04539 0.01139 0.33031 0.05689 4 1PZ -0.11719 0.22775 -0.29362 -0.03775 -0.23672 5 2 C 1S -0.02229 0.01002 0.00116 0.00352 0.00033 6 1PX 0.00066 -0.30403 0.11795 -0.16822 -0.15840 7 1PY -0.00515 0.03322 0.00229 -0.10915 0.00064 8 1PZ -0.04555 -0.18834 -0.27058 -0.04906 0.37587 9 3 C 1S 0.02241 0.01002 -0.00104 0.00361 -0.00035 10 1PX 0.00012 -0.30248 -0.12027 -0.16863 0.15862 11 1PY -0.00190 -0.03498 0.00138 0.10818 0.00131 12 1PZ 0.04538 -0.19068 0.26900 -0.04942 -0.37577 13 4 C 1S 0.05080 -0.00674 -0.05273 0.00571 -0.01050 14 1PX 0.08595 0.31313 -0.11243 0.07498 -0.10626 15 1PY 0.48485 0.04726 0.01140 -0.32951 0.05689 16 1PZ 0.11811 0.22489 0.29583 -0.03701 0.23673 17 5 C 1S 0.06361 0.02275 0.06565 0.04702 0.02025 18 1PX -0.14245 0.28400 0.25274 0.04129 0.14714 19 1PY 0.00331 -0.18375 -0.02574 0.38720 0.00544 20 1PZ 0.20115 0.27715 -0.20545 0.19813 -0.13765 21 6 C 1S -0.06373 0.02342 -0.06551 0.04691 -0.02032 22 1PX 0.14315 0.28523 -0.24971 0.04330 -0.14720 23 1PY 0.00480 0.18585 -0.02506 -0.38695 0.00532 24 1PZ -0.20150 0.27530 0.20789 0.19870 0.13736 25 7 H 1S 0.34741 -0.08517 0.05324 0.26986 0.06226 26 8 H 1S -0.03570 0.02603 -0.20530 -0.00869 0.28240 27 9 H 1S 0.03423 0.02394 0.20550 -0.00899 -0.28244 28 10 H 1S 0.18694 0.09027 0.20102 -0.15815 0.18461 29 11 H 1S -0.12665 0.05317 0.27308 -0.22213 0.16212 30 12 H 1S 0.12724 0.05573 -0.27219 -0.22284 -0.16164 31 13 H 1S -0.34729 -0.08469 -0.05438 0.26954 -0.06286 32 14 H 1S -0.02497 0.09253 -0.19934 -0.03120 0.27942 33 15 H 1S 0.02398 0.09081 0.20018 -0.03147 -0.27949 34 16 H 1S -0.18642 0.09226 -0.19994 -0.15884 -0.18436 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09827 1 1 C 1S 0.05628 -0.04614 -0.08127 -0.01851 0.04935 2 1PX -0.46617 0.04836 0.47935 -0.02836 -0.34788 3 1PY -0.16029 0.04292 0.14611 0.00689 -0.09936 4 1PZ -0.26539 -0.03493 0.28363 -0.02039 -0.18003 5 2 C 1S -0.02340 0.07589 0.04510 0.07038 -0.05858 6 1PX 0.23144 0.47049 0.21191 0.48772 -0.34846 7 1PY -0.01911 0.10202 0.04251 0.07192 -0.05739 8 1PZ 0.11411 0.18262 0.09004 0.19733 -0.14656 9 3 C 1S 0.02767 0.07432 0.04563 -0.06988 0.05841 10 1PX -0.20431 0.48374 0.21632 -0.48661 0.34851 11 1PY -0.02618 -0.09793 -0.04180 0.06869 -0.05528 12 1PZ -0.10365 0.18872 0.09160 -0.19658 0.14630 13 4 C 1S -0.05874 -0.04277 -0.08133 0.01791 -0.04918 14 1PX 0.46941 0.02207 0.48021 0.03211 0.34803 15 1PY -0.15973 -0.03365 -0.14329 0.00597 -0.09708 16 1PZ 0.26324 -0.05010 0.28370 0.02269 0.17983 17 5 C 1S -0.00029 0.00638 -0.00421 -0.01680 -0.05366 18 1PX 0.21641 0.33564 -0.22783 -0.34442 -0.30361 19 1PY -0.03515 -0.01975 0.04657 0.00837 0.00189 20 1PZ 0.26263 0.28934 -0.20809 -0.29337 -0.29855 21 6 C 1S 0.00068 0.00638 -0.00429 0.01676 0.05370 22 1PX -0.19651 0.34756 -0.22993 0.34275 0.30369 23 1PY -0.03532 0.02394 -0.04813 0.01020 0.00386 24 1PZ -0.24549 0.30378 -0.21004 0.29173 0.29858 25 7 H 1S -0.04105 0.00983 0.00712 -0.00189 0.02130 26 8 H 1S -0.05195 0.01161 0.04879 -0.04295 -0.00080 27 9 H 1S 0.05240 0.00858 0.04831 0.04319 0.00076 28 10 H 1S -0.00943 -0.09687 0.01173 0.07280 0.01733 29 11 H 1S -0.05394 -0.00518 -0.03359 0.01083 0.00100 30 12 H 1S 0.05351 -0.00813 -0.03352 -0.01113 -0.00100 31 13 H 1S 0.04158 0.00762 0.00707 0.00181 -0.02128 32 14 H 1S 0.07633 0.02139 0.04263 0.03146 -0.00200 33 15 H 1S -0.07495 0.02559 0.04285 -0.03112 0.00193 34 16 H 1S 0.00382 -0.09720 0.01232 -0.07273 -0.01734 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21630 1 1 C 1S -0.03958 -0.14407 0.02913 -0.01868 0.14557 2 1PX -0.13082 -0.22053 0.00098 -0.00933 0.11089 3 1PY 0.22561 0.08842 0.00212 0.03990 -0.40390 4 1PZ 0.02712 0.31208 0.00555 -0.01825 0.07965 5 2 C 1S -0.01086 0.00311 -0.20502 -0.02481 0.01610 6 1PX -0.00032 0.01146 -0.06986 0.17242 0.00039 7 1PY 0.02359 0.00181 0.62733 -0.02131 0.01637 8 1PZ -0.00047 -0.00452 -0.02649 -0.39943 -0.04767 9 3 C 1S 0.01089 0.00309 0.20518 -0.02503 0.01629 10 1PX 0.00018 0.01138 0.06652 0.17185 0.00052 11 1PY 0.02358 -0.00193 0.62762 0.02131 -0.01602 12 1PZ 0.00052 -0.00454 0.02564 -0.39924 -0.04757 13 4 C 1S 0.03946 -0.14389 -0.02927 -0.01858 0.14502 14 1PX 0.12922 -0.21988 -0.00111 -0.00902 0.10792 15 1PY 0.22620 -0.09004 0.00177 -0.03991 0.40420 16 1PZ -0.02682 0.31168 -0.00555 -0.01831 0.08010 17 5 C 1S 0.14351 0.07187 -0.00618 0.02401 -0.24145 18 1PX 0.05513 -0.29645 0.00668 -0.00110 0.07163 19 1PY 0.56938 -0.06340 -0.03705 -0.01716 0.15115 20 1PZ -0.04719 0.29504 0.00639 0.00456 -0.06956 21 6 C 1S -0.14337 0.07232 0.00634 0.02408 -0.24253 22 1PX -0.05910 -0.29697 -0.00660 -0.00123 0.07303 23 1PY 0.56908 0.06107 -0.03700 0.01725 -0.15024 24 1PZ 0.04750 0.29525 -0.00625 0.00459 -0.06989 25 7 H 1S -0.24700 0.04575 -0.02671 -0.02818 0.29826 26 8 H 1S -0.00912 0.00540 -0.16534 0.41267 0.02789 27 9 H 1S 0.00904 0.00533 0.16567 0.41217 0.02791 28 10 H 1S -0.07521 -0.20581 0.01968 0.03853 -0.28591 29 11 H 1S 0.11083 0.31081 -0.01450 -0.02069 0.16592 30 12 H 1S -0.11069 0.31079 0.01453 -0.02076 0.16618 31 13 H 1S 0.24688 0.04543 0.02645 -0.02820 0.29840 32 14 H 1S 0.00330 -0.00752 0.16641 -0.36573 -0.06321 33 15 H 1S -0.00328 -0.00742 -0.16705 -0.36577 -0.06331 34 16 H 1S 0.07517 -0.20605 -0.01947 0.03859 -0.28603 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.21324 -0.16729 0.39970 0.00808 -0.18654 2 1PX 0.23197 0.01900 -0.04632 0.01083 0.05162 3 1PY -0.03743 0.11559 0.14284 0.01529 -0.36972 4 1PZ -0.34144 -0.15128 0.14491 0.01106 0.00840 5 2 C 1S 0.00713 -0.08904 0.09928 0.47102 -0.02670 6 1PX -0.01917 0.03847 -0.02278 -0.13206 -0.00508 7 1PY -0.00763 0.02388 0.06779 -0.03133 0.04042 8 1PZ -0.00277 -0.01450 -0.01961 0.06235 0.02908 9 3 C 1S -0.00703 0.08892 0.09919 -0.47053 0.02709 10 1PX 0.01919 -0.03855 -0.02225 0.13205 0.00481 11 1PY -0.00759 0.02374 -0.06809 -0.03098 0.04015 12 1PZ 0.00276 0.01458 -0.01955 -0.06259 -0.02916 13 4 C 1S -0.21332 0.16658 0.39967 -0.00847 0.18668 14 1PX -0.23211 -0.01952 -0.04536 -0.01069 -0.05009 15 1PY -0.04000 0.11609 -0.14230 0.01530 -0.36980 16 1PZ 0.34148 0.15084 0.14475 -0.01130 -0.00720 17 5 C 1S 0.35224 -0.34061 -0.00700 -0.07385 0.15224 18 1PX -0.24883 -0.13142 0.05817 -0.04266 -0.07936 19 1PY -0.03217 -0.05562 0.03310 0.00473 0.28357 20 1PZ 0.17414 0.15565 -0.08036 0.07046 0.10126 21 6 C 1S -0.35195 0.34020 -0.00561 0.07363 -0.15059 22 1PX 0.24859 0.13167 0.05851 0.04246 0.07790 23 1PY -0.03038 -0.05496 -0.03330 0.00486 0.28536 24 1PZ -0.17373 -0.15549 -0.08074 -0.07031 -0.10196 25 7 H 1S -0.14892 -0.00083 -0.38469 0.00012 0.43432 26 8 H 1S -0.00313 0.07169 -0.07829 -0.40797 -0.02333 27 9 H 1S 0.00305 -0.07162 -0.07821 0.40760 0.02299 28 10 H 1S -0.20147 -0.31376 -0.32139 -0.00284 -0.02530 29 11 H 1S -0.04797 0.40007 -0.05125 0.11444 0.10915 30 12 H 1S 0.04823 -0.39955 -0.05230 -0.11405 -0.11135 31 13 H 1S 0.14806 0.00189 -0.38398 0.00023 -0.43417 32 14 H 1S 0.00434 -0.03586 -0.10359 0.25255 -0.01909 33 15 H 1S -0.00445 0.03601 -0.10352 -0.25318 0.01871 34 16 H 1S 0.20169 0.31436 -0.32116 0.00328 0.02407 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09192 -0.00048 0.10220 0.31136 2 1PX 0.12622 -0.00504 -0.04615 -0.02304 3 1PY 0.14268 0.02423 -0.01171 -0.08965 4 1PZ -0.22856 -0.01003 0.05721 0.17340 5 2 C 1S -0.04526 -0.11034 -0.35816 -0.06433 6 1PX 0.00388 -0.16352 0.05417 -0.01038 7 1PY -0.03314 0.00303 -0.27267 -0.01587 8 1PZ 0.00758 0.45135 0.04441 -0.00118 9 3 C 1S -0.04496 0.10515 -0.36020 0.06522 10 1PX 0.00367 0.16429 0.05042 0.01034 11 1PY 0.03332 0.00765 0.27316 -0.01650 12 1PZ 0.00736 -0.45097 0.05059 0.00107 13 4 C 1S 0.09300 0.00186 0.10127 -0.31202 14 1PX 0.12711 0.00424 -0.04629 0.02389 15 1PY -0.14370 0.02451 0.01087 -0.08961 16 1PZ -0.22887 0.01083 0.05670 -0.17377 17 5 C 1S -0.29782 -0.01250 0.01755 -0.06273 18 1PX -0.06893 0.01067 0.03815 -0.19831 19 1PY 0.24396 -0.02378 -0.01462 0.05138 20 1PZ 0.12829 -0.01421 -0.02811 0.26137 21 6 C 1S -0.29861 0.01277 0.01766 0.06273 22 1PX -0.06720 -0.00995 0.03893 0.19773 23 1PY -0.24295 -0.02362 0.01536 0.05271 24 1PZ 0.12807 0.01378 -0.02923 -0.26119 25 7 H 1S -0.19803 -0.02474 -0.06165 -0.10405 26 8 H 1S 0.04087 -0.26842 0.33304 0.05552 27 9 H 1S 0.04085 0.27348 0.32975 -0.05637 28 10 H 1S 0.17202 -0.01687 -0.12783 0.38477 29 11 H 1S 0.39647 -0.01133 -0.05075 0.28384 30 12 H 1S 0.39626 0.01055 -0.05199 -0.28366 31 13 H 1S -0.20035 0.02401 -0.06165 0.10434 32 14 H 1S 0.04554 -0.42381 0.37744 -0.05714 33 15 H 1S 0.04579 0.42894 0.37097 0.05623 34 16 H 1S 0.17191 0.01505 -0.12899 -0.38395 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03128 0.98510 3 1PY 0.03038 0.00260 1.08815 4 1PZ 0.03545 -0.02427 -0.04801 1.07111 5 2 C 1S 0.01379 -0.10899 -0.04864 -0.06677 1.11899 6 1PX 0.13458 -0.39910 -0.15023 -0.22186 -0.01126 7 1PY 0.01986 -0.08698 -0.01804 -0.05060 0.05834 8 1PZ 0.04811 -0.17371 -0.05853 -0.09426 -0.00608 9 3 C 1S -0.00427 -0.00869 0.00406 -0.01254 0.30559 10 1PX -0.03246 0.00852 0.00733 -0.01822 0.07271 11 1PY 0.00082 0.02249 0.01028 0.01449 0.49452 12 1PZ -0.01399 0.00303 0.00281 -0.00978 0.03020 13 4 C 1S -0.03375 0.04126 0.02957 0.01849 -0.00427 14 1PX 0.04151 -0.22927 -0.07303 -0.12805 -0.00867 15 1PY -0.02934 0.07146 0.02696 0.04420 -0.00410 16 1PZ 0.01853 -0.12785 -0.04498 -0.11508 -0.01255 17 5 C 1S -0.00276 -0.00245 0.01311 -0.00890 -0.00625 18 1PX -0.00706 0.00224 0.01870 -0.01475 0.03936 19 1PY -0.00750 -0.02570 0.01550 0.00064 -0.00567 20 1PZ -0.01581 -0.02078 0.00107 -0.01486 0.02950 21 6 C 1S 0.29852 0.33485 -0.25500 -0.27038 -0.00181 22 1PX -0.36493 0.19421 0.34491 0.51715 0.02100 23 1PY 0.23761 0.30743 -0.06438 -0.17909 0.00436 24 1PZ 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16 1PZ -0.01813 -0.01461 -0.00980 -0.06665 -0.22212 17 5 C 1S -0.01328 -0.00016 -0.00548 -0.00181 -0.00221 18 1PX 0.21594 0.02997 0.08623 0.02102 -0.00757 19 1PY -0.02248 -0.00576 -0.01081 -0.00422 -0.00054 20 1PZ 0.17238 0.02515 0.06737 0.02366 -0.01312 21 6 C 1S -0.00221 -0.00068 0.00572 -0.00625 -0.01331 22 1PX -0.00779 0.02384 0.00272 0.03931 0.21637 23 1PY 0.00043 0.00607 0.00785 0.00592 0.02395 24 1PZ -0.01332 0.02092 0.00326 0.02948 0.17277 25 7 H 1S -0.00254 0.00106 -0.00025 0.00904 -0.00552 26 8 H 1S -0.38511 0.39766 0.59498 -0.00971 -0.01903 27 9 H 1S -0.01901 0.01496 -0.01896 0.55474 -0.38249 28 10 H 1S -0.05380 -0.00751 -0.01924 0.00532 0.02228 29 11 H 1S 0.00328 0.00008 0.00160 0.00421 0.02532 30 12 H 1S 0.02531 0.00150 0.00861 0.00346 0.00330 31 13 H 1S -0.00535 -0.01366 -0.00212 -0.00498 -0.00259 32 14 H 1S -0.01687 0.01198 0.00264 0.55445 0.14536 33 15 H 1S 0.14312 0.39671 -0.69529 -0.00744 -0.01683 34 16 H 1S 0.02221 -0.00130 0.01232 -0.00851 -0.05388 11 12 13 14 15 11 1PY 1.02282 12 1PZ 0.00805 1.11575 13 4 C 1S -0.01901 0.04795 1.12396 14 1PX 0.08464 -0.17379 -0.03111 0.98528 15 1PY -0.01665 0.05738 -0.03060 -0.00326 1.08809 16 1PZ 0.04925 -0.09422 0.03543 -0.02451 0.04785 17 5 C 1S 0.00067 0.00570 0.29856 0.33322 0.25725 18 1PX -0.02392 0.00272 -0.36333 0.19839 -0.34341 19 1PY 0.00591 -0.00783 -0.24007 -0.30584 -0.06866 20 1PZ -0.02099 0.00322 0.25170 0.62726 0.12964 21 6 C 1S 0.00008 -0.00548 -0.00276 -0.00237 -0.01312 22 1PX -0.02867 0.08627 -0.00712 0.00219 -0.01882 23 1PY -0.00581 0.01137 0.00746 0.02561 0.01555 24 1PZ -0.02412 0.06743 -0.01580 -0.02080 -0.00121 25 7 H 1S 0.01367 -0.00216 0.01343 -0.01326 0.00992 26 8 H 1S -0.01505 -0.01897 0.00898 -0.03449 0.01409 27 9 H 1S -0.39956 0.59540 -0.00045 -0.02485 0.00031 28 10 H 1S 0.00140 0.01240 0.55217 -0.24797 0.30560 29 11 H 1S -0.00135 0.00859 -0.01269 -0.01417 -0.00706 30 12 H 1S -0.00006 0.00160 0.03982 0.05904 0.02686 31 13 H 1S -0.00106 -0.00025 0.55288 -0.07026 -0.80692 32 14 H 1S -0.39630 -0.69503 0.00668 -0.01393 0.00267 33 15 H 1S -0.01206 0.00265 0.00881 -0.03343 0.01330 34 16 H 1S 0.00718 -0.01924 0.00452 -0.00092 0.01640 16 17 18 19 20 16 1PZ 1.07121 17 5 C 1S -0.27028 1.10055 18 1PX 0.51602 0.05287 1.00970 19 1PY 0.18238 -0.02881 -0.02687 0.99289 20 1PZ 0.07717 -0.03461 -0.00536 0.02302 1.05067 21 6 C 1S -0.00891 0.28490 0.01499 0.48762 0.03094 22 1PX -0.01479 0.01817 0.36971 0.01689 0.24253 23 1PY -0.00073 -0.48750 -0.01029 -0.64803 -0.01582 24 1PZ -0.01492 0.03085 0.24235 0.01724 0.31153 25 7 H 1S -0.00218 0.04892 0.00284 0.06706 0.00970 26 8 H 1S -0.02083 0.00204 -0.00866 0.00209 -0.00719 27 9 H 1S -0.01252 0.00801 0.03158 -0.00784 0.03348 28 10 H 1S 0.70769 0.00168 0.02990 0.00617 0.00069 29 11 H 1S 0.02011 0.56719 0.42688 -0.37860 -0.56409 30 12 H 1S -0.01998 -0.01954 -0.00760 -0.01997 -0.01001 31 13 H 1S -0.10582 -0.01343 0.01601 0.00256 -0.00267 32 14 H 1S -0.01081 0.00072 0.02825 -0.00420 0.02081 33 15 H 1S -0.01842 0.00161 -0.00248 -0.00099 -0.00104 34 16 H 1S 0.00242 -0.01653 -0.03875 -0.01720 -0.03440 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.05270 1.00941 23 1PY 0.02916 0.02699 0.99327 24 1PZ -0.03459 -0.00513 -0.02305 1.05074 25 7 H 1S -0.01343 0.01606 -0.00246 -0.00265 0.86535 26 8 H 1S 0.00802 0.03164 0.00806 0.03358 0.00681 27 9 H 1S 0.00203 -0.00864 -0.00215 -0.00719 -0.00196 28 10 H 1S -0.01653 -0.03889 0.01696 -0.03441 0.00060 29 11 H 1S -0.01954 -0.00772 0.01992 -0.01000 -0.01274 30 12 H 1S 0.56720 0.42428 0.38149 -0.56408 -0.01992 31 13 H 1S 0.04892 0.00333 -0.06704 0.00973 0.00220 32 14 H 1S 0.00161 -0.00248 0.00098 -0.00104 -0.00233 33 15 H 1S 0.00071 0.02822 0.00438 0.02078 0.00617 34 16 H 1S 0.00167 0.02996 -0.00597 0.00070 -0.00635 26 27 28 29 30 26 8 H 1S 0.86254 27 9 H 1S -0.02606 0.86256 28 10 H 1S 0.00585 0.00613 0.85078 29 11 H 1S 0.00248 0.00014 0.07759 0.86250 30 12 H 1S 0.00015 0.00247 0.00759 -0.01510 0.86249 31 13 H 1S -0.00198 0.00681 -0.00634 -0.01992 -0.01274 32 14 H 1S 0.07691 -0.01058 0.00102 0.00669 0.00308 33 15 H 1S -0.01058 0.07693 0.00253 0.00308 0.00670 34 16 H 1S 0.00605 0.00585 0.04882 0.00759 0.07758 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S 0.00620 0.85614 33 15 H 1S -0.00233 -0.02617 0.85615 34 16 H 1S 0.00059 0.00253 0.00108 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98510 3 1PY 0.00000 0.00000 1.08815 4 1PZ 0.00000 0.00000 0.00000 1.07111 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11899 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02287 7 1PY 0.00000 1.02270 8 1PZ 0.00000 0.00000 1.11571 9 3 C 1S 0.00000 0.00000 0.00000 1.11901 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02280 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02282 12 1PZ 0.00000 1.11575 13 4 C 1S 0.00000 0.00000 1.12396 14 1PX 0.00000 0.00000 0.00000 0.98528 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08809 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07121 17 5 C 1S 0.00000 1.10055 18 1PX 0.00000 0.00000 1.00970 19 1PY 0.00000 0.00000 0.00000 0.99289 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05067 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.00000 1.00941 23 1PY 0.00000 0.00000 0.99327 24 1PZ 0.00000 0.00000 0.00000 1.05074 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86254 27 9 H 1S 0.00000 0.86256 28 10 H 1S 0.00000 0.00000 0.85078 29 11 H 1S 0.00000 0.00000 0.00000 0.86250 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98510 3 1PY 1.08815 4 1PZ 1.07111 5 2 C 1S 1.11899 6 1PX 1.02287 7 1PY 1.02270 8 1PZ 1.11571 9 3 C 1S 1.11901 10 1PX 1.02280 11 1PY 1.02282 12 1PZ 1.11575 13 4 C 1S 1.12396 14 1PX 0.98528 15 1PY 1.08809 16 1PZ 1.07121 17 5 C 1S 1.10055 18 1PX 1.00970 19 1PY 0.99289 20 1PZ 1.05067 21 6 C 1S 1.10057 22 1PX 1.00941 23 1PY 0.99327 24 1PZ 1.05074 25 7 H 1S 0.86535 26 8 H 1S 0.86254 27 9 H 1S 0.86256 28 10 H 1S 0.85078 29 11 H 1S 0.86250 30 12 H 1S 0.86249 31 13 H 1S 0.86533 32 14 H 1S 0.85614 33 15 H 1S 0.85615 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268339 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280272 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280381 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268550 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153817 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153986 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865349 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862544 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862557 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850780 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862504 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862493 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865330 0.000000 0.000000 0.000000 14 H 0.000000 0.856138 0.000000 0.000000 15 H 0.000000 0.000000 0.856155 0.000000 16 H 0.000000 0.000000 0.000000 0.850804 Mulliken charges: 1 1 C -0.268339 2 C -0.280272 3 C -0.280381 4 C -0.268550 5 C -0.153817 6 C -0.153986 7 H 0.134651 8 H 0.137456 9 H 0.137443 10 H 0.149220 11 H 0.137496 12 H 0.137507 13 H 0.134670 14 H 0.143862 15 H 0.143845 16 H 0.149196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015508 2 C 0.001029 3 C 0.000924 4 C 0.015340 5 C -0.016321 6 C -0.016479 APT charges: 1 1 C -0.219531 2 C -0.303693 3 C -0.303803 4 C -0.219989 5 C -0.194032 6 C -0.194685 7 H 0.154930 8 H 0.150714 9 H 0.150672 10 H 0.122248 11 H 0.154246 12 H 0.154304 13 H 0.154923 14 H 0.135720 15 H 0.135685 16 H 0.122215 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057614 2 C -0.017294 3 C -0.017411 4 C 0.057182 5 C -0.039786 6 C -0.040381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0007 Z= 0.1477 Tot= 0.5519 N-N= 1.440465361181D+02 E-N=-2.461430122287D+02 KE=-2.102708766706D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952683 -0.971446 3 O -0.926224 -0.941266 4 O -0.805960 -0.818319 5 O -0.751848 -0.777572 6 O -0.656486 -0.680196 7 O -0.619261 -0.613089 8 O -0.588256 -0.586487 9 O -0.530474 -0.499581 10 O -0.512348 -0.489811 11 O -0.501750 -0.505156 12 O -0.462294 -0.453825 13 O -0.461045 -0.480583 14 O -0.440213 -0.447706 15 O -0.429241 -0.457704 16 O -0.327554 -0.360861 17 O -0.325329 -0.354734 18 V 0.017326 -0.260068 19 V 0.030665 -0.254566 20 V 0.098267 -0.218324 21 V 0.184948 -0.168045 22 V 0.193662 -0.188146 23 V 0.209703 -0.151706 24 V 0.210092 -0.237069 25 V 0.216297 -0.211580 26 V 0.218233 -0.178870 27 V 0.224918 -0.243719 28 V 0.229016 -0.244550 29 V 0.234957 -0.245843 30 V 0.238253 -0.189013 31 V 0.239730 -0.207080 32 V 0.244452 -0.201753 33 V 0.244616 -0.228603 34 V 0.249278 -0.209637 Total kinetic energy from orbitals=-2.102708766706D+01 Exact polarizability: 62.764 -0.015 67.155 -6.715 -0.024 33.556 Approx polarizability: 52.481 -0.019 60.149 -7.643 -0.027 24.968 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 --- -948.7172 -3.2083 -1.5986 -0.3183 -0.0062 1.2276 Low frequencies --- 2.8050 144.9799 200.5161 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5128246 4.9031160 3.6316803 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 -- -948.7172 144.9799 200.5161 Red. masses -- 6.8306 2.0454 4.7273 Frc consts -- 3.6223 0.0253 0.1120 IR Inten -- 15.7234 0.5773 2.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.11 2 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 3 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 4 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.14 0.10 5 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.25 -0.14 -0.10 8 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 9 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 10 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 11 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 12 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 13 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 14 1 0.19 -0.05 0.08 0.20 0.21 -0.30 0.17 0.30 -0.09 15 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 16 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.2562 355.0310 406.8348 Red. masses -- 2.6564 2.7485 2.0299 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4116 0.6351 1.2561 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.01 0.22 -0.01 0.05 0.01 0.06 2 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 0.02 3 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 4 6 0.03 0.07 0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 5 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 0.03 0.12 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 7 1 0.03 -0.06 0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 8 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 9 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 10 1 0.12 0.22 0.14 0.02 -0.47 0.07 -0.28 -0.02 -0.13 11 1 -0.33 -0.04 -0.21 -0.19 0.10 -0.10 0.39 -0.01 0.36 12 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 13 1 0.03 0.06 0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 14 1 0.20 0.00 -0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 15 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 16 1 0.13 -0.22 0.14 0.02 0.47 0.07 0.29 -0.02 0.13 7 8 9 A A A Frequencies -- 467.3953 592.4089 661.9847 Red. masses -- 3.6309 2.3566 1.0869 Frc consts -- 0.4673 0.4873 0.2806 IR Inten -- 3.5570 3.2330 5.9948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 2 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 3 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 4 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 5 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 8 1 0.29 -0.06 0.14 0.00 0.00 0.01 0.41 -0.07 0.29 9 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 10 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 11 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 12 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 13 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 14 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 15 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 16 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 11 12 A A A Frequencies -- 712.9536 796.8014 863.1686 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7807 0.0026 9.0549 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 3 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 4 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 5 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 6 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 7 1 -0.31 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 8 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.21 0.42 -0.16 9 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 10 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 11 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 12 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 13 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.01 14 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.05 0.42 -0.26 15 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 16 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 13 14 15 A A A Frequencies -- 897.9670 924.2248 927.0227 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9044 26.7680 0.8783 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 3 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 4 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 5 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 8 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 9 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 11 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 12 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 13 1 0.32 -0.02 -0.06 0.45 -0.02 0.03 0.01 0.00 -0.02 14 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 15 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.03 -0.13 16 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 16 17 18 A A A Frequencies -- 954.7065 973.5385 1035.6246 Red. masses -- 1.3242 1.4212 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4565 2.0770 0.7656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 2 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 3 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 4 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 5 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 6 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 7 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 8 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 9 1 -0.21 0.02 -0.11 0.00 -0.02 -0.01 -0.28 0.05 -0.16 10 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 11 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 12 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 -0.03 0.07 0.00 13 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.07 0.27 14 1 -0.20 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 15 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 16 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8475 1092.2509 1092.7243 Red. masses -- 1.4826 1.2235 1.3194 Frc consts -- 0.9591 0.8600 0.9282 IR Inten -- 10.1457 101.2256 12.2261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 0.04 0.01 0.03 0.08 0.04 0.05 2 6 -0.03 0.00 -0.01 0.02 0.00 0.01 0.10 0.01 0.03 3 6 0.03 0.00 0.01 0.07 -0.01 0.03 -0.07 0.01 -0.01 4 6 0.01 0.10 0.04 0.07 -0.03 0.06 -0.04 0.03 -0.02 5 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 -0.02 0.00 6 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 -0.01 -0.01 -0.01 7 1 -0.39 0.05 0.28 -0.15 -0.03 -0.12 -0.39 -0.04 -0.14 8 1 0.13 0.02 0.08 -0.21 -0.04 -0.11 -0.35 -0.11 -0.18 9 1 -0.13 0.01 -0.08 -0.37 0.10 -0.19 0.15 -0.06 0.08 10 1 -0.15 -0.31 0.10 -0.41 0.09 -0.15 0.20 -0.11 0.11 11 1 0.04 -0.20 0.06 0.00 -0.03 -0.01 0.00 -0.09 0.04 12 1 -0.04 -0.20 -0.06 0.00 0.08 0.01 0.00 -0.05 -0.03 13 1 0.39 0.05 -0.28 -0.34 0.04 -0.17 0.22 -0.02 0.04 14 1 -0.20 0.04 -0.05 -0.45 0.08 -0.12 0.21 0.02 0.03 15 1 0.20 0.04 0.05 -0.25 -0.08 -0.08 -0.44 -0.04 -0.10 16 1 0.15 -0.31 -0.10 -0.22 -0.01 -0.06 -0.41 -0.15 -0.18 22 23 24 A A A Frequencies -- 1132.4222 1176.4566 1247.8639 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3237 3.2345 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 2 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 5 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 8 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 9 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 10 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 11 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 12 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 13 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 14 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 15 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 16 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0864 1306.1463 1324.1676 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1911 0.3233 23.8866 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 3 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 4 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 8 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 9 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 10 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 11 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 12 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 13 1 0.16 0.02 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 14 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 15 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2347 1388.7309 1444.0660 Red. masses -- 1.1035 2.1700 3.9015 Frc consts -- 1.1471 2.4657 4.7936 IR Inten -- 9.6748 15.5399 1.3751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 2 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.25 -0.03 3 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 4 6 0.03 0.02 -0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 5 6 0.02 0.03 -0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 6 6 -0.02 0.03 0.03 -0.07 -0.12 0.06 0.05 -0.21 -0.04 7 1 0.26 0.01 -0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 8 1 0.00 0.00 -0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 9 1 0.00 0.00 0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 10 1 -0.15 -0.44 0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 11 1 -0.05 -0.17 0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 12 1 0.06 -0.17 -0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 13 1 -0.26 0.00 0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 14 1 0.00 0.02 -0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 15 1 0.00 0.02 0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 16 1 0.15 -0.44 -0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 31 32 33 A A A Frequencies -- 1606.0119 1609.8339 2704.6526 Red. masses -- 8.9505 7.0500 1.0872 Frc consts -- 13.6018 10.7647 4.6857 IR Inten -- 1.6001 0.1674 0.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 -0.13 -0.20 0.18 0.20 0.00 0.01 -0.01 2 6 0.01 0.39 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.05 3 6 0.01 -0.39 0.00 0.01 -0.02 0.01 0.02 0.00 -0.05 4 6 0.11 0.14 -0.12 0.20 0.19 -0.21 0.00 0.01 0.01 5 6 -0.13 -0.34 0.12 -0.25 -0.22 0.24 0.00 0.00 0.00 6 6 -0.15 0.35 0.13 0.25 -0.20 -0.23 0.00 0.00 0.00 7 1 0.05 -0.10 -0.04 0.02 0.16 -0.09 0.01 -0.09 0.00 8 1 -0.11 -0.01 0.18 0.05 0.03 0.02 0.24 -0.27 -0.33 9 1 -0.11 0.00 0.18 -0.06 0.03 -0.01 -0.24 -0.27 0.33 10 1 0.11 -0.13 -0.01 0.10 -0.16 -0.09 0.05 -0.04 -0.13 11 1 0.01 -0.04 0.07 0.08 0.37 0.00 -0.02 0.02 0.03 12 1 0.01 0.02 0.07 -0.08 0.37 0.01 0.02 0.02 -0.03 13 1 0.05 0.09 -0.05 -0.02 0.16 0.09 -0.01 -0.08 0.00 14 1 0.08 0.00 -0.19 0.00 0.02 -0.02 -0.06 0.26 0.39 15 1 0.08 0.00 -0.19 0.00 0.02 0.01 0.06 0.26 -0.39 16 1 0.12 0.14 -0.02 -0.09 -0.16 0.09 -0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.7047 2711.7389 2735.7801 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8807 IR Inten -- 26.4314 10.0229 86.9681 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 3 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.00 0.06 4 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.06 -0.36 0.01 -0.05 0.36 -0.01 -0.01 0.06 0.00 8 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 9 1 0.03 0.04 -0.05 -0.06 -0.07 0.08 0.24 0.29 -0.34 10 1 -0.18 0.16 0.52 -0.17 0.16 0.49 0.01 -0.01 -0.03 11 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 12 1 0.09 0.08 -0.11 -0.11 -0.10 0.13 -0.02 -0.02 0.02 13 1 0.05 0.35 0.01 0.05 0.37 0.02 -0.01 -0.06 0.00 14 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 0.06 -0.27 -0.39 15 1 0.00 0.01 -0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 16 1 -0.18 -0.17 0.53 0.16 0.15 -0.48 0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0731 2758.4306 2762.5860 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7881 4.7204 4.7288 IR Inten -- 65.9005 90.7757 28.2001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 5 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 8 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 9 1 0.01 0.01 -0.02 -0.19 -0.19 0.28 -0.11 -0.12 0.16 10 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 11 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 -0.01 -0.01 12 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.03 13 1 0.02 0.16 0.01 0.03 0.28 0.03 0.05 0.50 0.05 14 1 -0.01 0.02 0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.21 15 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7474 2771.6649 2774.1309 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0380 24.7951 140.8628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 3 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 4 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 5 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 -0.03 0.25 -0.03 8 1 -0.07 0.07 0.10 -0.13 0.13 0.18 -0.21 0.22 0.31 9 1 -0.07 -0.08 0.11 -0.12 -0.12 0.18 0.21 0.22 -0.31 10 1 0.07 -0.07 -0.21 -0.09 0.12 0.29 0.06 -0.07 -0.19 11 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 0.04 -0.03 -0.05 12 1 0.33 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 13 1 0.01 0.11 0.02 -0.06 -0.51 -0.05 0.03 0.27 0.03 14 1 0.03 -0.10 -0.17 0.04 -0.11 -0.19 -0.07 0.22 0.37 15 1 0.03 0.10 -0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 16 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23767 466.81361 734.96704 X 0.99964 -0.00128 -0.02685 Y 0.00128 1.00000 -0.00010 Z 0.02685 0.00006 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39926 3.86609 2.45554 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.4 (Joules/Mol) 81.09355 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.59 288.50 391.72 510.81 585.34 (Kelvin) 672.48 852.34 952.45 1025.78 1146.42 1241.91 1291.97 1329.75 1333.78 1373.61 1400.70 1490.03 1507.62 1571.50 1572.18 1629.30 1692.66 1795.40 1867.65 1879.25 1905.18 1911.03 1998.07 2077.69 2310.69 2316.19 3891.39 3897.22 3901.58 3936.17 3959.61 3968.76 3974.74 3976.41 3987.80 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.511 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.936 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 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 0.129146D-45 -45.888917 -105.663137 Total V=0 0.357273D+14 13.553000 31.206936 Vib (Bot) 0.329015D-58 -58.482785 -134.661588 Vib (Bot) 1 0.140060D+01 0.146313 0.336897 Vib (Bot) 2 0.994214D+00 -0.002520 -0.005803 Vib (Bot) 3 0.709033D+00 -0.149334 -0.343854 Vib (Bot) 4 0.517967D+00 -0.285698 -0.657844 Vib (Bot) 5 0.435902D+00 -0.360611 -0.830337 Vib (Bot) 6 0.361672D+00 -0.441685 -1.017017 Vib (Bot) 7 0.254021D+00 -0.595130 -1.370338 Vib (V=0) 0.910191D+01 0.959133 2.208485 Vib (V=0) 1 0.198717D+01 0.298234 0.686710 Vib (V=0) 2 0.161286D+01 0.207597 0.478010 Vib (V=0) 3 0.136760D+01 0.135959 0.313056 Vib (V=0) 4 0.121992D+01 0.086333 0.198788 Vib (V=0) 5 0.116333D+01 0.065704 0.151289 Vib (V=0) 6 0.111710D+01 0.048090 0.110732 Vib (V=0) 7 0.106083D+01 0.025644 0.059049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128070 11.807817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001518 0.000010744 0.000010382 2 6 -0.000017008 0.000028891 0.000002238 3 6 0.000000591 -0.000044615 -0.000014066 4 6 -0.000025780 -0.000014017 0.000032183 5 6 0.000014084 0.000022115 -0.000037445 6 6 0.000010554 0.000000722 -0.000001445 7 1 0.000002776 -0.000002839 -0.000001942 8 1 0.000006100 -0.000002785 0.000002214 9 1 0.000002092 0.000004067 0.000001111 10 1 0.000001692 -0.000002346 0.000012845 11 1 -0.000002862 0.000000815 -0.000003354 12 1 0.000002059 0.000000319 0.000000897 13 1 -0.000006859 0.000001514 0.000000048 14 1 0.000008276 -0.000003173 0.000000772 15 1 0.000008385 0.000002410 0.000004800 16 1 -0.000002580 -0.000001823 -0.000009238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044615 RMS 0.000013115 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045745 RMS 0.000007456 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 --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05105 0.06053 Eigenvalues --- 0.06091 0.06243 0.07165 0.08992 0.10733 Eigenvalues --- 0.11016 0.12588 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40491 0.56168 Eigenvalues --- 0.56712 0.64390 Eigenvectors required to have negative eigenvalues: R1 R8 R5 R14 D21 1 0.59282 0.59249 -0.16019 0.15734 0.15626 D23 D14 D36 R2 R11 1 -0.15611 -0.13974 0.13974 -0.13643 -0.13631 Angle between quadratic step and forces= 73.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040583 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99530 0.00000 0.00000 0.00096 0.00096 3.99626 R2 2.60741 0.00001 0.00000 -0.00003 -0.00003 2.60738 R3 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 R4 2.05146 -0.00001 0.00000 -0.00005 -0.00005 2.05141 R5 2.61108 0.00003 0.00000 0.00006 0.00006 2.61114 R6 2.04624 0.00000 0.00000 -0.00005 -0.00005 2.04619 R7 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04720 R8 3.99718 -0.00001 0.00000 -0.00091 -0.00091 3.99626 R9 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R10 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R11 2.60725 0.00005 0.00000 0.00013 0.00013 2.60738 R12 2.05136 0.00001 0.00000 0.00004 0.00004 2.05141 R13 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R14 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R15 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R16 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.74415 0.00000 0.00000 -0.00014 -0.00014 1.74401 A2 1.78118 0.00000 0.00000 0.00017 0.00017 1.78134 A3 1.52582 0.00000 0.00000 -0.00045 -0.00045 1.52537 A4 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A5 2.12514 0.00000 0.00000 0.00007 0.00007 2.12521 A6 1.97854 0.00000 0.00000 0.00007 0.00007 1.97862 A7 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A8 1.56407 0.00000 0.00000 -0.00007 -0.00007 1.56401 A9 1.57260 -0.00001 0.00000 -0.00052 -0.00052 1.57209 A10 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A11 2.10563 0.00000 0.00000 0.00011 0.00011 2.10574 A12 1.99315 0.00000 0.00000 0.00010 0.00010 1.99325 A13 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A14 2.11024 0.00000 0.00000 -0.00011 -0.00011 2.11013 A15 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A16 1.56395 0.00000 0.00000 0.00006 0.00006 1.56401 A17 1.57178 0.00000 0.00000 0.00030 0.00030 1.57209 A18 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A19 1.74409 -0.00001 0.00000 -0.00008 -0.00008 1.74401 A20 1.52473 0.00001 0.00000 0.00064 0.00064 1.52537 A21 1.78159 -0.00001 0.00000 -0.00025 -0.00025 1.78134 A22 2.12524 0.00000 0.00000 -0.00004 -0.00004 2.12521 A23 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A24 1.97867 0.00000 0.00000 -0.00005 -0.00005 1.97862 A25 2.10688 0.00000 0.00000 -0.00004 -0.00004 2.10684 A26 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A27 2.06542 0.00000 0.00000 0.00004 0.00004 2.06545 A28 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A29 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A30 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 D1 0.90942 0.00000 0.00000 -0.00060 -0.00060 0.90882 D2 3.05504 0.00000 0.00000 -0.00060 -0.00060 3.05445 D3 -1.23500 0.00000 0.00000 -0.00049 -0.00049 -1.23549 D4 3.08842 0.00000 0.00000 -0.00056 -0.00056 3.08785 D5 -1.04915 0.00000 0.00000 -0.00056 -0.00056 -1.04971 D6 0.94400 0.00000 0.00000 -0.00046 -0.00046 0.94354 D7 -1.21651 0.00000 0.00000 -0.00057 -0.00057 -1.21708 D8 0.92911 0.00000 0.00000 -0.00058 -0.00058 0.92854 D9 2.92226 0.00000 0.00000 -0.00047 -0.00047 2.92179 D10 -1.04105 0.00000 0.00000 0.00036 0.00036 -1.04069 D11 1.91832 0.00000 0.00000 0.00039 0.00039 1.91871 D12 -2.97184 0.00000 0.00000 0.00025 0.00025 -2.97159 D13 -0.01247 0.00000 0.00000 0.00028 0.00028 -0.01219 D14 0.58450 0.00000 0.00000 -0.00025 -0.00025 0.58425 D15 -2.73931 0.00000 0.00000 -0.00022 -0.00022 -2.73953 D16 -0.00077 0.00001 0.00000 0.00077 0.00077 0.00000 D17 1.77968 0.00000 0.00000 0.00075 0.00075 1.78043 D18 -1.78891 0.00001 0.00000 0.00044 0.00044 -1.78847 D19 -1.78126 0.00000 0.00000 0.00083 0.00083 -1.78043 D20 -0.00081 0.00000 0.00000 0.00081 0.00081 0.00000 D21 2.71378 0.00001 0.00000 0.00051 0.00051 2.71429 D22 1.78828 0.00000 0.00000 0.00018 0.00018 1.78847 D23 -2.71445 -0.00001 0.00000 0.00016 0.00016 -2.71429 D24 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D25 -0.90799 0.00000 0.00000 -0.00083 -0.00083 -0.90882 D26 1.21784 0.00000 0.00000 -0.00075 -0.00075 1.21709 D27 -3.08717 0.00000 0.00000 -0.00068 -0.00068 -3.08785 D28 -3.05373 0.00000 0.00000 -0.00071 -0.00071 -3.05445 D29 -0.92790 0.00000 0.00000 -0.00064 -0.00064 -0.92854 D30 1.05028 0.00000 0.00000 -0.00057 -0.00057 1.04971 D31 1.23623 0.00000 0.00000 -0.00073 -0.00073 1.23549 D32 -2.92112 0.00000 0.00000 -0.00066 -0.00066 -2.92179 D33 -0.94295 0.00000 0.00000 -0.00059 -0.00059 -0.94354 D34 1.04005 0.00001 0.00000 0.00064 0.00064 1.04069 D35 -1.91937 0.00001 0.00000 0.00066 0.00066 -1.91871 D36 -0.58418 0.00000 0.00000 -0.00007 -0.00007 -0.58425 D37 2.73958 0.00000 0.00000 -0.00005 -0.00005 2.73953 D38 2.97133 0.00000 0.00000 0.00026 0.00026 2.97159 D39 0.01191 0.00000 0.00000 0.00028 0.00028 0.01219 D40 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D41 -2.96241 -0.00001 0.00000 -0.00020 -0.00020 -2.96261 D42 2.96281 0.00000 0.00000 -0.00020 -0.00020 2.96261 D43 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001190 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-3.838002D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1142 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3817 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0834 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1152 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3797 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9326 -DE/DX = 0.0 ! ! A2 A(2,1,7) 102.054 -DE/DX = 0.0 ! ! A3 A(2,1,16) 87.4229 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.9571 -DE/DX = 0.0 ! ! A5 A(6,1,16) 121.7616 -DE/DX = 0.0 ! ! A6 A(7,1,16) 113.3622 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8865 -DE/DX = 0.0 ! ! A8 A(1,2,8) 89.6148 -DE/DX = 0.0 ! ! A9 A(1,2,15) 90.1035 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.9002 -DE/DX = 0.0 ! ! A11 A(3,2,15) 120.644 -DE/DX = 0.0 ! ! A12 A(8,2,15) 114.1988 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8911 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.908 -DE/DX = 0.0 ! ! A15 A(2,3,14) 120.6512 -DE/DX = 0.0 ! ! A16 A(4,3,9) 89.6075 -DE/DX = 0.0 ! ! A17 A(4,3,14) 90.0566 -DE/DX = 0.0 ! ! A18 A(9,3,14) 114.2034 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.929 -DE/DX = 0.0 ! ! A20 A(3,4,10) 87.3606 -DE/DX = 0.0 ! ! A21 A(3,4,13) 102.0777 -DE/DX = 0.0 ! ! A22 A(5,4,10) 121.7674 -DE/DX = 0.0 ! ! A23 A(5,4,13) 120.96 -DE/DX = 0.0 ! ! A24 A(10,4,13) 113.3693 -DE/DX = 0.0 ! ! A25 A(4,5,6) 120.7153 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.1411 -DE/DX = 0.0 ! ! A27 A(6,5,11) 118.3398 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7146 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.14 -DE/DX = 0.0 ! ! A30 A(5,6,12) 118.341 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.1058 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 175.041 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -70.7603 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.9532 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -60.1116 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 54.0871 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -69.7009 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 53.2344 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 167.433 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.648 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 109.9119 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -170.2741 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -0.7142 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 33.4892 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -156.951 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0443 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 101.968 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -102.4972 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.0588 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -0.0465 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 155.4883 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 102.4611 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -155.5265 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 0.0083 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.0243 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 69.7771 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -176.882 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -174.9659 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) -53.1645 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 60.1764 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 70.8306 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -167.3681 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) -54.0272 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.5907 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -109.972 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -33.4709 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 156.9664 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 170.2449 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) 0.6822 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 0.01 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -169.7338 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) 169.7568 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) 0.013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C6H10|ST3515|23-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,3.0340557,-0.94427243,0.|C,1.2006137,-1.6686594 3,-0.763996|C,1.2044127,-3.05037943,-0.76368|C,3.0432087,-3.76481843,- 0.000439|C,3.9215967,-3.05716243,-0.794936|C,3.9169777,-1.64606043,-0. 79482|H,2.9170807,0.12582457,-0.10864|H,0.6712407,-1.11386043,0.000507 |H,0.6787777,-3.60783743,0.001419|H,2.7261867,-3.39597843,0.970046|H,4 .5096627,-3.57244743,-1.553922|H,4.5014717,-1.12679643,-1.553837|H,2.9 328927,-4.83554843,-0.109559|H,1.3694747,-3.60242543,-1.681058|H,1.362 5237,-1.11623543,-1.681746|H,2.7199037,-1.31531543,0.970633||Version=E M64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.376e-010|RMSF=1.312e-005 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THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:41:45 2018.