Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9144. 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 29-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-TS-but adiene-ethene-GFPRINTTT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity integral=grid=ul trafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,116=1,140=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=-5,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37933 1.41027 0.50982 C -1.26004 0.70583 -0.28509 C -1.2604 -0.70528 -0.28511 C -0.37995 -1.4102 0.50965 H -0.0639 1.04019 1.48037 H -0.26538 2.48067 0.40108 H -1.84598 1.22329 -1.04423 H -1.84675 -1.22244 -1.04413 H -0.06438 -1.04034 1.48024 H -0.2665 -2.48064 0.40075 C 1.45657 0.69061 -0.25415 C 1.45637 -0.69116 -0.2539 H 1.29291 1.24276 -1.17173 H 1.98417 1.24678 0.51055 H 1.29272 -1.24357 -1.17132 H 1.98379 -1.24717 0.51104 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4111 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3818 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.7692 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.9594 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.9196 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 113.3626 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 87.4041 calculate D2E/DX2 analytically ! ! A6 A(6,1,11) 102.0599 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7121 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.142 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.3414 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7124 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.3435 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.1402 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 121.7652 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.958 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 99.9284 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 113.3661 calculate D2E/DX2 analytically ! ! A17 A(9,4,12) 87.3947 calculate D2E/DX2 analytically ! ! A18 A(10,4,12) 102.0647 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 109.8839 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.0794 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 89.6037 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 120.651 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9024 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 114.2049 calculate D2E/DX2 analytically ! ! A25 A(4,12,11) 109.8896 calculate D2E/DX2 analytically ! ! A26 A(4,12,15) 90.0692 calculate D2E/DX2 analytically ! ! A27 A(4,12,16) 89.6159 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 120.6494 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 120.9007 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 114.205 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -33.4701 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 156.9715 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 170.2631 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 0.7047 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 59.6379 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,7) -109.9205 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -52.0923 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 70.7706 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -175.0245 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,12) 69.7181 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,13) -167.419 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,14) -53.2141 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,12) -176.9392 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,13) -54.0764 calculate D2E/DX2 analytically ! ! D15 D(6,1,11,14) 60.1285 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.008 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -169.7544 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 169.7346 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) -0.0118 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) 33.4819 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -170.2564 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) -59.6196 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,9) -156.9553 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) -0.6936 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,12) 109.9431 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,11) 52.0543 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,15) -70.8037 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,16) 174.9913 calculate D2E/DX2 analytically ! ! D29 D(9,4,12,11) -69.7508 calculate D2E/DX2 analytically ! ! D30 D(9,4,12,15) 167.3913 calculate D2E/DX2 analytically ! ! D31 D(9,4,12,16) 53.1862 calculate D2E/DX2 analytically ! ! D32 D(10,4,12,11) 176.9048 calculate D2E/DX2 analytically ! ! D33 D(10,4,12,15) 54.0469 calculate D2E/DX2 analytically ! ! D34 D(10,4,12,16) -60.1582 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,4) 0.0208 calculate D2E/DX2 analytically ! ! D36 D(1,11,12,15) 102.4878 calculate D2E/DX2 analytically ! ! D37 D(1,11,12,16) -101.9976 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,4) -102.456 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 0.011 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 155.5256 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,4) 102.0206 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) -155.5124 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) 0.0022 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379332 1.410274 0.509824 2 6 0 -1.260042 0.705831 -0.285086 3 6 0 -1.260404 -0.705275 -0.285112 4 6 0 -0.379949 -1.410204 0.509648 5 1 0 -0.063896 1.040186 1.480374 6 1 0 -0.265380 2.480673 0.401076 7 1 0 -1.845978 1.223286 -1.044227 8 1 0 -1.846751 -1.222438 -1.044135 9 1 0 -0.064375 -1.040344 1.480244 10 1 0 -0.266505 -2.480639 0.400748 11 6 0 1.456572 0.690612 -0.254150 12 6 0 1.456372 -0.691158 -0.253895 13 1 0 1.292906 1.242757 -1.171730 14 1 0 1.984171 1.246776 0.510551 15 1 0 1.292720 -1.243567 -1.171322 16 1 0 1.983791 -1.247165 0.511045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379773 0.000000 3 C 2.425646 1.411106 0.000000 4 C 2.820479 2.425649 1.379771 0.000000 5 H 1.085556 2.158566 2.755940 2.654545 0.000000 6 H 1.081926 2.147146 3.407520 3.894077 1.811211 7 H 2.145016 1.089668 2.153719 3.391024 3.095635 8 H 3.391059 2.153741 1.089668 2.144995 3.830297 9 H 2.654513 2.755927 2.158526 1.085560 2.080530 10 H 3.894076 3.407502 2.147127 1.081923 3.688204 11 C 2.114737 2.716832 3.054737 2.893030 2.332937 12 C 2.892938 3.054743 2.716992 2.114734 2.883826 13 H 2.377408 2.755353 3.331713 3.558606 2.985901 14 H 2.369152 3.383870 3.869218 3.556488 2.275481 15 H 3.558776 3.331990 2.755643 2.377235 3.753322 16 H 3.556169 3.869169 3.384126 2.369356 3.219409 6 7 8 9 10 6 H 0.000000 7 H 2.483588 0.000000 8 H 4.278130 2.445724 0.000000 9 H 3.688166 3.830285 3.095563 0.000000 10 H 4.961311 4.278054 2.483532 1.811247 0.000000 11 C 2.568804 3.437267 3.898176 2.884026 3.668067 12 C 3.667959 3.898107 3.437638 2.332775 2.568872 13 H 2.536614 3.141533 3.993859 3.753362 4.332219 14 H 2.568067 4.133755 4.815602 3.219901 4.355596 15 H 4.332445 3.994114 3.142117 2.985600 2.536322 16 H 4.355186 4.815510 4.134276 2.275325 2.568551 11 12 13 14 15 11 C 0.000000 12 C 1.381770 0.000000 13 H 1.083330 2.146897 0.000000 14 H 1.082795 2.149078 1.818772 0.000000 15 H 2.146882 1.083333 2.486325 3.083603 0.000000 16 H 2.149061 1.082797 3.083629 2.493941 1.818777 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 -0.379332 1.410274 0.509824 2 6 0 -1.260042 0.705831 -0.285086 3 6 0 -1.260404 -0.705275 -0.285112 4 6 0 -0.379949 -1.410204 0.509648 5 1 0 -0.063896 1.040186 1.480374 6 1 0 -0.265380 2.480673 0.401076 7 1 0 -1.845979 1.223286 -1.044227 8 1 0 -1.846751 -1.222438 -1.044135 9 1 0 -0.064375 -1.040344 1.480244 10 1 0 -0.266505 -2.480639 0.400748 11 6 0 1.456572 0.690612 -0.254150 12 6 0 1.456372 -0.691158 -0.253895 13 1 0 1.292906 1.242757 -1.171730 14 1 0 1.984171 1.246776 0.510551 15 1 0 1.292720 -1.243567 -1.171322 16 1 0 1.983791 -1.247165 0.511045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991444 3.8661704 2.4556684 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.716834371587 2.665031884087 0.963428661527 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 -2.381134270939 1.333826727622 -0.538735069443 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 -2.381818181617 -1.332777383632 -0.538782766131 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 -0.717998915173 -2.664900214705 0.963094444563 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.120746779827 1.965665797881 2.797501339347 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.501496210096 4.687792152390 0.757922890994 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 H7 Shell 7 S 6 bf 19 - 19 -3.488393845823 2.311675733814 -1.973303466715 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 20 - 20 -3.489852804927 -2.310073162993 -1.973128629254 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 21 - 21 -0.121651440264 -1.965965414192 2.797255523772 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 22 - 22 -0.503621158613 -4.687727521338 0.757303249795 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 C11 Shell 11 SP 6 bf 23 - 26 2.752521272471 1.305067491794 -0.480272990015 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 C12 Shell 12 SP 6 bf 27 - 30 2.752143893088 -1.306098498680 -0.479792338173 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.443238315640 2.348470642102 -2.214248896583 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 3.749539132631 2.356064647775 0.964801453077 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 2.442886851067 -2.350001834876 -2.213477661554 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 3.748821382749 -2.356801079480 0.965734543149 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 144.0468648797 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) = 0.112860185150 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-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 -0.95266 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.34937 -0.08925 0.47058 0.36869 0.04133 2 1PX -0.04149 0.11783 -0.05603 0.05849 -0.16478 3 1PY -0.09844 0.03979 0.01114 0.08493 -0.02305 4 1PZ -0.05786 0.03547 -0.05758 0.12104 -0.05068 5 2 C 1S 0.42078 -0.30398 0.28787 -0.26961 0.18321 6 1PX 0.08916 0.01588 0.08315 0.14993 -0.01601 7 1PY -0.06854 0.06946 0.20462 0.20390 0.12112 8 1PZ 0.05900 -0.01161 0.06471 0.17740 0.00871 9 3 C 1S 0.42077 -0.30405 -0.28781 -0.26962 -0.18317 10 1PX 0.08920 0.01582 -0.08307 0.14983 0.01604 11 1PY 0.06850 -0.06942 0.20469 -0.20398 0.12117 12 1PZ 0.05900 -0.01162 -0.06469 0.17737 -0.00871 13 4 C 1S 0.34935 -0.08936 -0.47058 0.36866 -0.04136 14 1PX -0.04145 0.11783 0.05602 0.05846 0.16478 15 1PY 0.09847 -0.03984 0.01112 -0.08496 -0.02309 16 1PZ -0.05784 0.03548 0.05756 0.12102 0.05069 17 5 H 1S 0.16153 -0.00773 0.17523 0.23630 -0.03395 18 6 H 1S 0.12145 -0.01626 0.22680 0.21653 -0.00737 19 7 H 1S 0.13873 -0.12361 0.13520 -0.18306 0.11911 20 8 H 1S 0.13872 -0.12364 -0.13518 -0.18305 -0.11910 21 9 H 1S 0.16153 -0.00777 -0.17525 0.23629 0.03396 22 10 H 1S 0.12145 -0.01631 -0.22681 0.21651 0.00733 23 11 C 1S 0.27703 0.50619 0.11929 -0.12804 -0.40900 24 1PX -0.04594 0.04482 -0.03281 -0.05736 -0.03698 25 1PY -0.06284 -0.14402 0.08519 0.08314 -0.27844 26 1PZ 0.01258 -0.00507 0.01093 0.06219 0.00324 27 12 C 1S 0.27702 0.50617 -0.11942 -0.12798 0.40901 28 1PX -0.04592 0.04487 0.03283 -0.05740 0.03691 29 1PY 0.06286 0.14402 0.08514 -0.08314 -0.27843 30 1PZ 0.01255 -0.00512 -0.01093 0.06220 -0.00315 31 13 H 1S 0.11892 0.19664 0.08205 -0.05944 -0.27196 32 14 H 1S 0.11321 0.21070 0.07931 -0.01905 -0.28971 33 15 H 1S 0.11892 0.19663 -0.08211 -0.05939 0.27196 34 16 H 1S 0.11320 0.21068 -0.07935 -0.01903 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23979 0.06013 -0.00927 -0.00422 0.02878 2 1PX 0.14992 -0.01539 0.08314 0.24089 0.00971 3 1PY 0.11910 0.34625 0.09869 0.04810 0.04888 4 1PZ 0.25309 -0.15530 0.15878 0.30687 0.14788 5 2 C 1S -0.28059 0.00135 0.02509 -0.01990 -0.01974 6 1PX 0.07037 -0.13014 -0.20767 -0.18656 -0.14022 7 1PY -0.16670 0.29726 -0.03795 -0.28605 0.05536 8 1PZ 0.11742 -0.23164 -0.13236 -0.16013 -0.07081 9 3 C 1S 0.28062 0.00139 0.02503 -0.01989 -0.01981 10 1PX -0.07053 -0.13032 -0.20763 -0.18642 -0.14029 11 1PY -0.16657 -0.29721 0.03809 0.28615 -0.05527 12 1PZ -0.11739 -0.23168 -0.13228 -0.16010 -0.07086 13 4 C 1S -0.23982 0.06007 -0.00918 -0.00423 0.02877 14 1PX -0.14986 -0.01556 0.08308 0.24090 0.00973 15 1PY 0.11924 -0.34621 -0.09875 -0.04822 -0.04918 16 1PZ -0.25298 -0.15541 0.15889 0.30681 0.14779 17 5 H 1S 0.24396 -0.14801 0.10459 0.23688 0.10533 18 6 H 1S 0.18739 0.26315 0.05769 0.03527 0.03378 19 7 H 1S -0.25961 0.24390 0.13834 0.04722 0.10223 20 8 H 1S 0.25961 0.24395 0.13826 0.04721 0.10223 21 9 H 1S -0.24391 -0.14808 0.10469 0.23685 0.10522 22 10 H 1S -0.18744 0.26312 0.05772 0.03525 0.03399 23 11 C 1S -0.14378 0.01031 -0.00304 -0.02073 0.02210 24 1PX -0.03180 0.00560 0.20023 -0.10981 -0.11577 25 1PY -0.09368 0.09568 0.04471 0.19074 -0.56139 26 1PZ 0.04981 -0.13626 0.42615 -0.22206 -0.02979 27 12 C 1S 0.14379 0.01038 -0.00307 -0.02075 0.02206 28 1PX 0.03187 0.00560 0.20018 -0.10988 -0.11563 29 1PY -0.09363 -0.09577 -0.04459 -0.19077 0.56142 30 1PZ -0.04963 -0.13627 0.42619 -0.22200 -0.03000 31 13 H 1S -0.12479 0.11909 -0.24207 0.19874 -0.17007 32 14 H 1S -0.07761 -0.02117 0.28217 -0.07457 -0.25519 33 15 H 1S 0.12468 0.11917 -0.24210 0.19872 -0.17009 34 16 H 1S 0.07768 -0.02116 0.28215 -0.07460 -0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.05074 0.00673 -0.05272 0.00574 0.01050 2 1PX 0.08762 0.31358 0.11207 -0.07427 -0.10587 3 1PY 0.48467 0.04621 -0.01167 0.33000 0.05678 4 1PZ -0.11755 -0.22460 0.29594 -0.03751 -0.23676 5 2 C 1S -0.06368 -0.02273 0.06572 0.04694 -0.02030 6 1PX -0.14278 0.28323 -0.25268 -0.04239 0.14716 7 1PY 0.00413 -0.18477 0.02641 -0.38706 0.00551 8 1PZ -0.20140 -0.27729 -0.20516 0.19853 0.13746 9 3 C 1S 0.06366 -0.02344 -0.06544 0.04698 0.02026 10 1PX 0.14279 0.28605 0.24965 -0.04237 -0.14714 11 1PY 0.00398 0.18490 0.02441 0.38708 0.00525 12 1PZ 0.20130 -0.27504 0.20823 0.19833 -0.13765 13 4 C 1S 0.05075 0.00731 0.05265 0.00573 -0.01051 14 1PX -0.08738 0.31226 -0.11555 -0.07422 0.10607 15 1PY 0.48470 -0.04650 -0.01117 -0.32983 0.05705 16 1PZ 0.11765 -0.22792 -0.29349 -0.03719 0.23676 17 5 H 1S -0.18665 -0.09013 0.20094 -0.15864 -0.18444 18 6 H 1S 0.34734 0.08464 -0.05424 0.26975 0.06244 19 7 H 1S 0.12699 -0.05297 0.27286 -0.22260 -0.16179 20 8 H 1S -0.12692 -0.05597 -0.27237 -0.22235 0.16201 21 9 H 1S 0.18670 -0.09239 -0.20001 -0.15834 0.18458 22 10 H 1S -0.34735 0.08527 0.05339 0.26963 -0.06271 23 11 C 1S -0.02236 -0.01007 -0.00104 0.00358 0.00033 24 1PX -0.00035 -0.30260 0.12093 0.16846 0.15842 25 1PY -0.00368 -0.03412 -0.00164 -0.10867 0.00103 26 1PZ -0.04548 0.19102 0.26875 -0.04915 0.37582 27 12 C 1S 0.02236 -0.01003 0.00114 0.00357 -0.00034 28 1PX 0.00020 -0.30387 -0.11738 0.16838 -0.15864 29 1PY -0.00338 0.03423 -0.00204 0.10862 0.00089 30 1PZ 0.04544 0.18806 -0.27087 -0.04942 -0.37576 31 13 H 1S 0.02443 -0.09278 -0.19928 -0.03141 -0.27944 32 14 H 1S -0.03505 -0.02390 0.20558 -0.00875 0.28238 33 15 H 1S -0.02451 -0.09061 0.20027 -0.03122 0.27943 34 16 H 1S 0.03489 -0.02611 -0.20528 -0.00894 -0.28241 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05755 0.04444 0.08128 -0.01819 -0.04925 2 1PX -0.46800 0.03490 0.47979 0.03030 -0.34794 3 1PY 0.16017 -0.03815 -0.14478 0.00639 0.09828 4 1PZ 0.26436 0.04264 -0.28363 -0.02156 0.17992 5 2 C 1S -0.00048 -0.00638 0.00425 0.01677 -0.05369 6 1PX -0.20681 0.34171 -0.22886 -0.34370 0.30372 7 1PY 0.03536 -0.02190 0.04741 0.00937 -0.00297 8 1PZ 0.25428 -0.29641 0.20897 0.29250 -0.29849 9 3 C 1S 0.00049 -0.00636 0.00425 -0.01678 0.05367 10 1PX 0.20637 0.34190 -0.22895 0.34358 -0.30368 11 1PY 0.03520 0.02178 -0.04729 0.00920 -0.00282 12 1PZ -0.25396 -0.29683 0.20908 -0.29249 0.29856 13 4 C 1S 0.05751 0.04450 0.08130 0.01823 0.04926 14 1PX 0.46801 0.03554 0.47984 -0.03016 0.34801 15 1PY 0.15997 0.03834 0.14461 0.00646 0.09815 16 1PZ -0.26442 0.04238 -0.28363 0.02148 -0.17989 17 5 H 1S -0.00668 0.09701 -0.01201 -0.07273 0.01733 18 6 H 1S 0.04132 -0.00868 -0.00709 -0.00187 -0.02129 19 7 H 1S -0.05373 0.00659 0.03355 -0.01099 0.00103 20 8 H 1S 0.05374 0.00671 0.03355 0.01097 -0.00098 21 9 H 1S 0.00656 0.09708 -0.01204 0.07276 -0.01734 22 10 H 1S -0.04133 -0.00876 -0.00709 0.00184 0.02129 23 11 C 1S 0.02561 -0.07509 -0.04536 0.07009 0.05847 24 1PX 0.21766 0.47743 0.21417 -0.48712 -0.34845 25 1PY 0.02272 -0.10008 -0.04220 0.07037 0.05637 26 1PZ -0.10882 -0.18587 -0.09091 0.19700 0.14649 27 12 C 1S -0.02550 -0.07514 -0.04536 -0.07012 -0.05849 28 1PX -0.21827 0.47721 0.21405 0.48721 0.34850 29 1PY 0.02269 0.09991 0.04209 0.07019 0.05624 30 1PZ 0.10908 -0.18570 -0.09080 -0.19700 -0.14645 31 13 H 1S 0.07566 -0.02345 -0.04272 -0.03126 -0.00194 32 14 H 1S 0.05221 -0.01006 -0.04856 -0.04307 0.00080 33 15 H 1S -0.07567 -0.02356 -0.04276 0.03128 0.00195 34 16 H 1S -0.05216 -0.01010 -0.04853 0.04304 -0.00080 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03956 -0.14405 0.02917 -0.01872 -0.14540 2 1PX 0.13006 0.22025 -0.00106 0.00923 0.10943 3 1PY 0.22591 0.08922 0.00194 0.04000 0.40399 4 1PZ 0.02699 0.31192 0.00551 -0.01827 -0.07994 5 2 C 1S -0.14339 0.07215 0.00623 0.02415 0.24206 6 1PX 0.05727 0.29666 0.00662 0.00121 0.07230 7 1PY 0.56922 0.06227 -0.03702 0.01726 0.15061 8 1PZ 0.04736 0.29526 -0.00632 0.00460 0.06968 9 3 C 1S 0.14341 0.07215 -0.00624 0.02406 0.24191 10 1PX -0.05704 0.29669 -0.00660 0.00115 0.07228 11 1PY 0.56924 -0.06226 -0.03702 -0.01722 -0.15078 12 1PZ -0.04740 0.29515 0.00637 0.00458 0.06974 13 4 C 1S 0.03957 -0.14401 -0.02923 -0.01864 -0.14535 14 1PX -0.13002 0.22015 0.00109 0.00917 0.10931 15 1PY 0.22593 -0.08931 0.00193 -0.04000 -0.40398 16 1PZ -0.02705 0.31189 -0.00550 -0.01834 -0.07990 17 5 H 1S 0.07525 -0.20586 -0.01952 0.03864 0.28615 18 6 H 1S -0.24694 0.04556 -0.02656 -0.02822 -0.29822 19 7 H 1S -0.11082 0.31072 0.01454 -0.02080 -0.16616 20 8 H 1S 0.11071 0.31077 -0.01447 -0.02075 -0.16603 21 9 H 1S -0.07515 -0.20588 0.01955 0.03865 0.28599 22 10 H 1S 0.24689 0.04560 0.02660 -0.02828 -0.29822 23 11 C 1S -0.01088 0.00309 -0.20521 -0.02486 -0.01620 24 1PX 0.00024 -0.01143 0.06817 -0.17224 0.00051 25 1PY 0.02359 0.00182 0.62747 -0.02157 -0.01617 26 1PZ -0.00049 -0.00453 -0.02628 -0.39929 0.04773 27 12 C 1S 0.01087 0.00309 0.20517 -0.02500 -0.01619 28 1PX -0.00023 -0.01142 -0.06813 -0.17210 0.00050 29 1PY 0.02359 -0.00190 0.62753 0.02103 0.01623 30 1PZ 0.00049 -0.00453 0.02575 -0.39933 0.04772 31 13 H 1S -0.00328 -0.00745 -0.16676 -0.36567 0.06335 32 14 H 1S -0.00908 0.00539 -0.16529 0.41249 -0.02800 33 15 H 1S 0.00330 -0.00748 0.16651 -0.36578 0.06336 34 16 H 1S 0.00907 0.00535 0.16561 0.41235 -0.02800 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21345 0.16684 0.39963 0.00831 -0.18664 2 1PX 0.23197 0.01935 0.04594 -0.01076 -0.05085 3 1PY 0.03863 -0.11575 0.14273 0.01544 -0.36984 4 1PZ 0.34138 0.15119 0.14486 0.01117 0.00796 5 2 C 1S 0.35227 -0.34022 -0.00619 0.07377 -0.15111 6 1PX 0.24863 0.13164 -0.05824 -0.04249 -0.07865 7 1PY 0.03113 0.05531 -0.03320 0.00468 0.28471 8 1PZ 0.17394 0.15570 -0.08049 -0.07034 -0.10180 9 3 C 1S -0.35224 0.34028 -0.00639 -0.07384 0.15166 10 1PX -0.24863 -0.13160 -0.05833 0.04255 0.07867 11 1PY 0.03124 0.05536 0.03319 0.00472 0.28423 12 1PZ -0.17391 -0.15562 -0.08053 0.07038 0.10156 13 4 C 1S 0.21331 -0.16683 0.39970 -0.00836 0.18654 14 1PX -0.23199 -0.01936 0.04578 0.01072 0.05092 15 1PY 0.03881 -0.11594 -0.14266 0.01543 -0.36966 16 1PZ -0.34143 -0.15125 0.14475 -0.01122 -0.00758 17 5 H 1S -0.20135 -0.31412 -0.32121 0.00308 0.02453 18 6 H 1S 0.14860 0.00134 -0.38446 -0.00019 0.43437 19 7 H 1S -0.04827 0.39977 -0.05177 -0.11415 -0.11069 20 8 H 1S 0.04824 -0.39977 -0.05171 0.11428 0.10996 21 9 H 1S 0.20147 0.31421 -0.32118 -0.00301 -0.02487 22 10 H 1S -0.14849 -0.00155 -0.38443 0.00022 -0.43410 23 11 C 1S -0.00718 0.08897 0.09920 0.47084 -0.02668 24 1PX -0.01919 0.03849 0.02252 0.13195 0.00500 25 1PY 0.00767 -0.02376 0.06794 -0.03102 0.04028 26 1PZ 0.00281 0.01452 -0.01955 0.06227 0.02915 27 12 C 1S 0.00712 -0.08897 0.09921 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0.00467 0.04621 -0.02349 15 1PY -0.14348 -0.02439 0.01127 -0.08960 16 1PZ -0.22874 -0.01038 0.05692 -0.17362 17 5 H 1S 0.17208 -0.01605 -0.12839 -0.38434 18 6 H 1S -0.19875 0.02428 -0.06171 -0.10421 19 7 H 1S 0.39628 -0.01092 -0.05138 -0.28376 20 8 H 1S 0.39652 0.01090 -0.05129 0.28377 21 9 H 1S 0.17198 0.01584 -0.12832 0.38439 22 10 H 1S -0.19952 -0.02448 -0.06162 0.10421 23 11 C 1S -0.04516 0.10728 -0.35922 -0.06472 24 1PX -0.00377 -0.16407 -0.05214 0.01037 25 1PY -0.03319 -0.00551 -0.27293 -0.01616 26 1PZ 0.00753 -0.45112 0.04788 -0.00115 27 12 C 1S -0.04500 -0.10781 -0.35920 0.06482 28 1PX -0.00378 0.16396 -0.05239 -0.01036 29 1PY 0.03324 -0.00499 0.27294 -0.01623 30 1PZ 0.00740 0.45122 0.04710 0.00113 31 13 H 1S 0.04571 -0.42602 0.37453 0.05663 32 14 H 1S 0.04084 0.27134 0.33115 0.05590 33 15 H 1S 0.04555 0.42659 0.37395 -0.05673 34 16 H 1S 0.04083 -0.27086 0.33167 -0.05599 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03119 0.98519 3 1PY 0.03047 -0.00291 1.08814 4 1PZ 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0.00000 0.00000 0.00000 30 1PZ 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 1.07116 17 5 H 1S 0.00000 0.85080 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86250 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 1PZ 1.11571 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02284 29 1PY 0.00000 0.00000 0.00000 1.02276 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 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 0.85615 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98519 3 1PY 1.08814 4 1PZ 1.07114 5 2 C 1S 1.10057 6 1PX 1.00954 7 1PY 0.99310 8 1PZ 1.05069 9 3 C 1S 1.10056 10 1PX 1.00957 11 1PY 0.99307 12 1PZ 1.05071 13 4 C 1S 1.12397 14 1PX 0.98519 15 1PY 1.08812 16 1PZ 1.07116 17 5 H 1S 0.85080 18 6 H 1S 0.86534 19 7 H 1S 0.86250 20 8 H 1S 0.86250 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02275 26 1PZ 1.11571 27 12 C 1S 1.11901 28 1PX 1.02284 29 1PY 1.02276 30 1PZ 1.11573 31 13 H 1S 0.85615 32 14 H 1S 0.86255 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268444 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153916 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268439 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850798 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865343 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862496 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865342 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280313 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280339 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 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856147 0.000000 0.000000 0.000000 14 H 0.000000 0.862549 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.268444 2 C -0.153888 3 C -0.153916 4 C -0.268439 5 H 0.149202 6 H 0.134657 7 H 0.137504 8 H 0.137503 9 H 0.149206 10 H 0.134658 11 C -0.280313 12 C -0.280339 13 H 0.143853 14 H 0.137451 15 H 0.143859 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015415 2 C -0.016384 3 C -0.016413 4 C 0.015425 11 C 0.000991 12 C 0.000966 APT charges: 1 1 C -0.268444 2 C -0.153888 3 C -0.153916 4 C -0.268439 5 H 0.149202 6 H 0.134657 7 H 0.137504 8 H 0.137503 9 H 0.149206 10 H 0.134658 11 C -0.280313 12 C -0.280339 13 H 0.143853 14 H 0.137451 15 H 0.143859 16 H 0.137446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015415 2 C -0.016384 3 C -0.016413 4 C 0.015425 11 C 0.000991 12 C 0.000966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440468648797D+02 E-N=-2.461437749386D+02 KE=-2.102704725933D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057656 -1.075203 2 O -0.952664 -0.971430 3 O -0.926213 -0.941258 4 O -0.805963 -0.818325 5 O -0.751843 -0.777569 6 O -0.656496 -0.680205 7 O -0.619260 -0.613087 8 O -0.588255 -0.586489 9 O -0.530476 -0.499588 10 O -0.512343 -0.489805 11 O -0.501741 -0.505147 12 O -0.462287 -0.453821 13 O -0.461050 -0.480589 14 O -0.440219 -0.447709 15 O -0.429251 -0.457710 16 O -0.327548 -0.360860 17 O -0.325329 -0.354728 18 V 0.017320 -0.260071 19 V 0.030665 -0.254564 20 V 0.098260 -0.218328 21 V 0.184947 -0.168040 22 V 0.193658 -0.188132 23 V 0.209697 -0.151704 24 V 0.210098 -0.237064 25 V 0.216290 -0.211602 26 V 0.218228 -0.178896 27 V 0.224917 -0.243701 28 V 0.229014 -0.244548 29 V 0.234955 -0.245864 30 V 0.238252 -0.189013 31 V 0.239728 -0.207081 32 V 0.244455 -0.201744 33 V 0.244616 -0.228607 34 V 0.249276 -0.209642 Total kinetic energy from orbitals=-2.102704725933D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 0.002 60.150 7.643 -0.002 24.973 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 0.000000482 0.000006708 -0.000012234 2 6 0.000005417 -0.000000652 0.000008908 3 6 0.000005052 -0.000001942 0.000000794 4 6 -0.000002361 0.000000730 0.000004083 5 1 -0.000002616 -0.000005178 -0.000002585 6 1 -0.000003076 -0.000001234 -0.000002187 7 1 -0.000002820 0.000001799 0.000003831 8 1 0.000001998 0.000001915 -0.000003074 9 1 0.000000969 0.000000389 -0.000001512 10 1 0.000000522 0.000000893 0.000000100 11 6 -0.000008573 -0.000012175 0.000010596 12 6 0.000001017 0.000011555 -0.000007156 13 1 0.000001455 -0.000002127 0.000000569 14 1 0.000004317 -0.000001389 -0.000001170 15 1 0.000000050 0.000000677 0.000001282 16 1 -0.000001834 0.000000030 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012234 RMS 0.000004597 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013226 RMS 0.000002470 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 --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07164 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40487 0.56159 Eigenvalues --- 0.56700 0.64384 Eigenvectors required to have negative eigenvalues: R11 R4 R12 R5 D42 1 0.59267 0.59265 -0.16022 0.15735 -0.15622 D40 D20 D1 R7 R1 1 0.15615 -0.13975 0.13971 -0.13640 -0.13640 RFO step: Lambda0=9.443279492D-12 Lambda=-1.09440127D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015452 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 -0.00001 0.00000 -0.00001 -0.00001 2.60738 R2 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R4 3.99627 0.00000 0.00000 -0.00001 -0.00001 3.99626 R5 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R6 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99627 0.00000 0.00000 -0.00001 -0.00001 3.99626 R12 2.61117 -0.00001 0.00000 -0.00002 -0.00002 2.61114 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.12527 0.00000 0.00000 -0.00007 -0.00007 2.12521 A2 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A3 1.74393 0.00000 0.00000 0.00008 0.00008 1.74401 A4 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 A5 1.52549 0.00000 0.00000 -0.00012 -0.00012 1.52537 A6 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A7 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A8 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09686 A9 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A10 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A11 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A12 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A14 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 A15 1.74408 0.00000 0.00000 -0.00007 -0.00007 1.74401 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.52533 0.00000 0.00000 0.00005 0.00005 1.52537 A18 1.78136 0.00000 0.00000 -0.00002 -0.00002 1.78134 A19 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A20 1.57218 0.00000 0.00000 -0.00010 -0.00010 1.57209 A21 1.56388 0.00000 0.00000 0.00013 0.00013 1.56401 A22 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A23 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A24 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A25 1.91794 0.00000 0.00000 -0.00004 -0.00004 1.91790 A26 1.57200 0.00000 0.00000 0.00008 0.00008 1.57209 A27 1.56409 0.00000 0.00000 -0.00009 -0.00009 1.56401 A28 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A29 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A30 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99325 D1 -0.58416 0.00000 0.00000 -0.00009 -0.00009 -0.58425 D2 2.73967 0.00000 0.00000 -0.00014 -0.00014 2.73953 D3 2.97165 0.00000 0.00000 -0.00006 -0.00006 2.97159 D4 0.01230 0.00000 0.00000 -0.00011 -0.00011 0.01219 D5 1.04088 0.00000 0.00000 -0.00019 -0.00019 1.04069 D6 -1.91847 0.00000 0.00000 -0.00024 -0.00024 -1.91871 D7 -0.90918 0.00000 0.00000 0.00036 0.00036 -0.90882 D8 1.23518 0.00000 0.00000 0.00031 0.00031 1.23549 D9 -3.05475 0.00000 0.00000 0.00031 0.00031 -3.05445 D10 1.21681 0.00000 0.00000 0.00027 0.00027 1.21709 D11 -2.92201 0.00000 0.00000 0.00023 0.00023 -2.92179 D12 -0.92876 0.00000 0.00000 0.00022 0.00022 -0.92854 D13 -3.08817 0.00000 0.00000 0.00032 0.00032 -3.08785 D14 -0.94381 0.00000 0.00000 0.00027 0.00027 -0.94354 D15 1.04944 0.00000 0.00000 0.00027 0.00027 1.04971 D16 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D17 -2.96277 0.00000 0.00000 0.00016 0.00016 -2.96261 D18 2.96243 0.00000 0.00000 0.00019 0.00019 2.96261 D19 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D20 0.58437 0.00000 0.00000 -0.00012 -0.00012 0.58425 D21 -2.97153 0.00000 0.00000 -0.00006 -0.00006 -2.97159 D22 -1.04056 0.00000 0.00000 -0.00013 -0.00013 -1.04069 D23 -2.73939 0.00000 0.00000 -0.00014 -0.00014 -2.73953 D24 -0.01211 0.00000 0.00000 -0.00008 -0.00008 -0.01219 D25 1.91887 0.00000 0.00000 -0.00015 -0.00015 1.91871 D26 0.90852 0.00000 0.00000 0.00030 0.00030 0.90882 D27 -1.23576 0.00000 0.00000 0.00026 0.00026 -1.23549 D28 3.05417 0.00000 0.00000 0.00027 0.00027 3.05445 D29 -1.21738 0.00000 0.00000 0.00029 0.00029 -1.21709 D30 2.92153 0.00000 0.00000 0.00026 0.00026 2.92179 D31 0.92827 0.00000 0.00000 0.00026 0.00026 0.92854 D32 3.08757 0.00000 0.00000 0.00028 0.00028 3.08785 D33 0.94330 0.00000 0.00000 0.00024 0.00024 0.94354 D34 -1.04996 0.00000 0.00000 0.00025 0.00025 -1.04971 D35 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D36 1.78875 0.00000 0.00000 -0.00028 -0.00028 1.78847 D37 -1.78019 0.00000 0.00000 -0.00023 -0.00023 -1.78043 D38 -1.78819 0.00000 0.00000 -0.00027 -0.00027 -1.78847 D39 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D40 2.71443 0.00000 0.00000 -0.00014 -0.00014 2.71429 D41 1.78060 0.00000 0.00000 -0.00017 -0.00017 1.78043 D42 -2.71420 0.00000 0.00000 -0.00009 -0.00009 -2.71429 D43 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000467 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-5.467285D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(4,12) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.7692 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.9594 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.9196 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.3626 -DE/DX = 0.0 ! ! A5 A(5,1,11) 87.4041 -DE/DX = 0.0 ! ! A6 A(6,1,11) 102.0599 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7121 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.142 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3414 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7124 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.3435 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.1402 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.7652 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.958 -DE/DX = 0.0 ! ! A15 A(3,4,12) 99.9284 -DE/DX = 0.0 ! ! A16 A(9,4,10) 113.3661 -DE/DX = 0.0 ! ! A17 A(9,4,12) 87.3947 -DE/DX = 0.0 ! ! A18 A(10,4,12) 102.0647 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.8839 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0794 -DE/DX = 0.0 ! ! A21 A(1,11,14) 89.6037 -DE/DX = 0.0 ! ! A22 A(12,11,13) 120.651 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9024 -DE/DX = 0.0 ! ! A24 A(13,11,14) 114.2049 -DE/DX = 0.0 ! ! A25 A(4,12,11) 109.8896 -DE/DX = 0.0 ! ! A26 A(4,12,15) 90.0692 -DE/DX = 0.0 ! ! A27 A(4,12,16) 89.6159 -DE/DX = 0.0 ! ! A28 A(11,12,15) 120.6494 -DE/DX = 0.0 ! ! A29 A(11,12,16) 120.9007 -DE/DX = 0.0 ! ! A30 A(15,12,16) 114.205 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -33.4701 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 156.9715 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 170.2631 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.7047 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 59.6379 -DE/DX = 0.0 ! ! D6 D(11,1,2,7) -109.9205 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -52.0923 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 70.7706 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -175.0245 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) 69.7181 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) -167.419 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) -53.2141 -DE/DX = 0.0 ! ! D13 D(6,1,11,12) -176.9392 -DE/DX = 0.0 ! ! D14 D(6,1,11,13) -54.0764 -DE/DX = 0.0 ! ! D15 D(6,1,11,14) 60.1285 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.008 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.7544 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 169.7346 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) -0.0118 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) 33.4819 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -170.2564 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -59.6196 -DE/DX = 0.0 ! ! D23 D(8,3,4,9) -156.9553 -DE/DX = 0.0 ! ! D24 D(8,3,4,10) -0.6936 -DE/DX = 0.0 ! ! D25 D(8,3,4,12) 109.9431 -DE/DX = 0.0 ! ! D26 D(3,4,12,11) 52.0543 -DE/DX = 0.0 ! ! D27 D(3,4,12,15) -70.8037 -DE/DX = 0.0 ! ! D28 D(3,4,12,16) 174.9913 -DE/DX = 0.0 ! ! D29 D(9,4,12,11) -69.7508 -DE/DX = 0.0 ! ! D30 D(9,4,12,15) 167.3913 -DE/DX = 0.0 ! ! D31 D(9,4,12,16) 53.1862 -DE/DX = 0.0 ! ! D32 D(10,4,12,11) 176.9048 -DE/DX = 0.0 ! ! D33 D(10,4,12,15) 54.0469 -DE/DX = 0.0 ! ! D34 D(10,4,12,16) -60.1582 -DE/DX = 0.0 ! ! D35 D(1,11,12,4) 0.0208 -DE/DX = 0.0 ! ! D36 D(1,11,12,15) 102.4878 -DE/DX = 0.0 ! ! D37 D(1,11,12,16) -101.9976 -DE/DX = 0.0 ! ! D38 D(13,11,12,4) -102.456 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 0.011 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 155.5256 -DE/DX = 0.0 ! ! D41 D(14,11,12,4) 102.0206 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) -155.5124 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) 0.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379332 1.410274 0.509824 2 6 0 -1.260042 0.705831 -0.285086 3 6 0 -1.260404 -0.705275 -0.285112 4 6 0 -0.379949 -1.410204 0.509648 5 1 0 -0.063896 1.040186 1.480374 6 1 0 -0.265380 2.480673 0.401076 7 1 0 -1.845978 1.223286 -1.044227 8 1 0 -1.846751 -1.222438 -1.044135 9 1 0 -0.064375 -1.040344 1.480244 10 1 0 -0.266505 -2.480639 0.400748 11 6 0 1.456572 0.690612 -0.254150 12 6 0 1.456372 -0.691158 -0.253895 13 1 0 1.292906 1.242757 -1.171730 14 1 0 1.984171 1.246776 0.510551 15 1 0 1.292720 -1.243567 -1.171322 16 1 0 1.983791 -1.247165 0.511045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379773 0.000000 3 C 2.425646 1.411106 0.000000 4 C 2.820479 2.425649 1.379771 0.000000 5 H 1.085556 2.158566 2.755940 2.654545 0.000000 6 H 1.081926 2.147146 3.407520 3.894077 1.811211 7 H 2.145016 1.089668 2.153719 3.391024 3.095635 8 H 3.391059 2.153741 1.089668 2.144995 3.830297 9 H 2.654513 2.755927 2.158526 1.085560 2.080530 10 H 3.894076 3.407502 2.147127 1.081923 3.688204 11 C 2.114737 2.716832 3.054737 2.893030 2.332937 12 C 2.892938 3.054743 2.716992 2.114734 2.883826 13 H 2.377408 2.755353 3.331713 3.558606 2.985901 14 H 2.369152 3.383870 3.869218 3.556488 2.275481 15 H 3.558776 3.331990 2.755643 2.377235 3.753322 16 H 3.556169 3.869169 3.384126 2.369356 3.219409 6 7 8 9 10 6 H 0.000000 7 H 2.483588 0.000000 8 H 4.278130 2.445724 0.000000 9 H 3.688166 3.830285 3.095563 0.000000 10 H 4.961311 4.278054 2.483532 1.811247 0.000000 11 C 2.568804 3.437267 3.898176 2.884026 3.668067 12 C 3.667959 3.898107 3.437638 2.332775 2.568872 13 H 2.536614 3.141533 3.993859 3.753362 4.332219 14 H 2.568067 4.133755 4.815602 3.219901 4.355596 15 H 4.332445 3.994114 3.142117 2.985600 2.536322 16 H 4.355186 4.815510 4.134276 2.275325 2.568551 11 12 13 14 15 11 C 0.000000 12 C 1.381770 0.000000 13 H 1.083330 2.146897 0.000000 14 H 1.082795 2.149078 1.818772 0.000000 15 H 2.146882 1.083333 2.486325 3.083603 0.000000 16 H 2.149061 1.082797 3.083629 2.493941 1.818777 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 -0.379332 1.410274 0.509824 2 6 0 -1.260042 0.705831 -0.285086 3 6 0 -1.260404 -0.705275 -0.285112 4 6 0 -0.379949 -1.410204 0.509648 5 1 0 -0.063896 1.040186 1.480374 6 1 0 -0.265380 2.480673 0.401076 7 1 0 -1.845979 1.223286 -1.044227 8 1 0 -1.846751 -1.222438 -1.044135 9 1 0 -0.064375 -1.040344 1.480244 10 1 0 -0.266505 -2.480639 0.400748 11 6 0 1.456572 0.690612 -0.254150 12 6 0 1.456372 -0.691158 -0.253895 13 1 0 1.292906 1.242757 -1.171730 14 1 0 1.984171 1.246776 0.510551 15 1 0 1.292720 -1.243567 -1.171322 16 1 0 1.983791 -1.247165 0.511045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991444 3.8661704 2.4556684 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RPM6|ZDO|C6H10|HJK114|29-Nov-2016|0 ||# opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.37933238,1.4 1027414,0.50982449|C,-1.26004197,0.70583073,-0.28508632|C,-1.26040391, -0.70527539,-0.28511156|C,-0.37994869,-1.41020445,0.50964763|H,-0.0638 9642,1.04018554,1.48037395|H,-0.26538031,2.48067277,0.40107552|H,-1.84 597849,1.22328615,-1.04422722|H,-1.84675059,-1.22243803,-1.0441347|H,- 0.06437519,-1.04034409,1.48024387|H,-0.26650489,-2.48063856,0.40074762 |C,1.45657154,0.69061194,-0.25414952|C,1.45637181,-0.69115759,-0.25389 517|H,1.29290606,1.24275711,-1.17173005|H,1.98417068,1.24677567,0.5105 5094|H,1.29272002,-1.24356744,-1.17132193|H,1.98379081,-1.24716546,0.5 1104471||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.800e-0 09|RMSF=4.597e-006|Dipole=0.2091704,0.0000048,0.0581505|Polar=0.,0.,0. ,0.,0.,0.|PG=C01 [X(C6H10)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 29 15:00:06 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-TS-butadiene-ethene-GFPRINTTT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.37933238,1.41027414,0.50982449 C,0,-1.26004197,0.70583073,-0.28508632 C,0,-1.26040391,-0.70527539,-0.28511156 C,0,-0.37994869,-1.41020445,0.50964763 H,0,-0.06389642,1.04018554,1.48037395 H,0,-0.26538031,2.48067277,0.40107552 H,0,-1.84597849,1.22328615,-1.04422722 H,0,-1.84675059,-1.22243803,-1.0441347 H,0,-0.06437519,-1.04034409,1.48024387 H,0,-0.26650489,-2.48063856,0.40074762 C,0,1.45657154,0.69061194,-0.25414952 C,0,1.45637181,-0.69115759,-0.25389517 H,0,1.29290606,1.24275711,-1.17173005 H,0,1.98417068,1.24677567,0.51055094 H,0,1.29272002,-1.24356744,-1.17132193 H,0,1.98379081,-1.24716546,0.51104471 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4111 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3818 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.7692 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.9594 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.9196 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 113.3626 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 87.4041 calculate D2E/DX2 analytically ! ! A6 A(6,1,11) 102.0599 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7121 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.142 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.3414 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7124 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.3435 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.1402 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 121.7652 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.958 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 99.9284 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 113.3661 calculate D2E/DX2 analytically ! ! A17 A(9,4,12) 87.3947 calculate D2E/DX2 analytically ! ! A18 A(10,4,12) 102.0647 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 109.8839 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.0794 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 89.6037 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 120.651 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9024 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 114.2049 calculate D2E/DX2 analytically ! ! A25 A(4,12,11) 109.8896 calculate D2E/DX2 analytically ! ! A26 A(4,12,15) 90.0692 calculate D2E/DX2 analytically ! ! A27 A(4,12,16) 89.6159 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 120.6494 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 120.9007 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 114.205 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -33.4701 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 156.9715 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 170.2631 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 0.7047 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 59.6379 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,7) -109.9205 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -52.0923 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 70.7706 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -175.0245 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,12) 69.7181 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,13) -167.419 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,14) -53.2141 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,12) -176.9392 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,13) -54.0764 calculate D2E/DX2 analytically ! ! D15 D(6,1,11,14) 60.1285 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.008 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -169.7544 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 169.7346 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) -0.0118 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) 33.4819 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -170.2564 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) -59.6196 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,9) -156.9553 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) -0.6936 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,12) 109.9431 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,11) 52.0543 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,15) -70.8037 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,16) 174.9913 calculate D2E/DX2 analytically ! ! D29 D(9,4,12,11) -69.7508 calculate D2E/DX2 analytically ! ! D30 D(9,4,12,15) 167.3913 calculate D2E/DX2 analytically ! ! D31 D(9,4,12,16) 53.1862 calculate D2E/DX2 analytically ! ! D32 D(10,4,12,11) 176.9048 calculate D2E/DX2 analytically ! ! D33 D(10,4,12,15) 54.0469 calculate D2E/DX2 analytically ! ! D34 D(10,4,12,16) -60.1582 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,4) 0.0208 calculate D2E/DX2 analytically ! ! D36 D(1,11,12,15) 102.4878 calculate D2E/DX2 analytically ! ! D37 D(1,11,12,16) -101.9976 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,4) -102.456 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 0.011 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 155.5256 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,4) 102.0206 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) -155.5124 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) 0.0022 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379332 1.410274 0.509824 2 6 0 -1.260042 0.705831 -0.285086 3 6 0 -1.260404 -0.705275 -0.285112 4 6 0 -0.379949 -1.410204 0.509648 5 1 0 -0.063896 1.040186 1.480374 6 1 0 -0.265380 2.480673 0.401076 7 1 0 -1.845978 1.223286 -1.044227 8 1 0 -1.846751 -1.222438 -1.044135 9 1 0 -0.064375 -1.040344 1.480244 10 1 0 -0.266505 -2.480639 0.400748 11 6 0 1.456572 0.690612 -0.254150 12 6 0 1.456372 -0.691158 -0.253895 13 1 0 1.292906 1.242757 -1.171730 14 1 0 1.984171 1.246776 0.510551 15 1 0 1.292720 -1.243567 -1.171322 16 1 0 1.983791 -1.247165 0.511045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379773 0.000000 3 C 2.425646 1.411106 0.000000 4 C 2.820479 2.425649 1.379771 0.000000 5 H 1.085556 2.158566 2.755940 2.654545 0.000000 6 H 1.081926 2.147146 3.407520 3.894077 1.811211 7 H 2.145016 1.089668 2.153719 3.391024 3.095635 8 H 3.391059 2.153741 1.089668 2.144995 3.830297 9 H 2.654513 2.755927 2.158526 1.085560 2.080530 10 H 3.894076 3.407502 2.147127 1.081923 3.688204 11 C 2.114737 2.716832 3.054737 2.893030 2.332937 12 C 2.892938 3.054743 2.716992 2.114734 2.883826 13 H 2.377408 2.755353 3.331713 3.558606 2.985901 14 H 2.369152 3.383870 3.869218 3.556488 2.275481 15 H 3.558776 3.331990 2.755643 2.377235 3.753322 16 H 3.556169 3.869169 3.384126 2.369356 3.219409 6 7 8 9 10 6 H 0.000000 7 H 2.483588 0.000000 8 H 4.278130 2.445724 0.000000 9 H 3.688166 3.830285 3.095563 0.000000 10 H 4.961311 4.278054 2.483532 1.811247 0.000000 11 C 2.568804 3.437267 3.898176 2.884026 3.668067 12 C 3.667959 3.898107 3.437638 2.332775 2.568872 13 H 2.536614 3.141533 3.993859 3.753362 4.332219 14 H 2.568067 4.133755 4.815602 3.219901 4.355596 15 H 4.332445 3.994114 3.142117 2.985600 2.536322 16 H 4.355186 4.815510 4.134276 2.275325 2.568551 11 12 13 14 15 11 C 0.000000 12 C 1.381770 0.000000 13 H 1.083330 2.146897 0.000000 14 H 1.082795 2.149078 1.818772 0.000000 15 H 2.146882 1.083333 2.486325 3.083603 0.000000 16 H 2.149061 1.082797 3.083629 2.493941 1.818777 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 -0.379332 1.410274 0.509824 2 6 0 -1.260042 0.705831 -0.285086 3 6 0 -1.260404 -0.705275 -0.285112 4 6 0 -0.379949 -1.410204 0.509648 5 1 0 -0.063896 1.040186 1.480374 6 1 0 -0.265380 2.480673 0.401076 7 1 0 -1.845979 1.223286 -1.044227 8 1 0 -1.846751 -1.222438 -1.044135 9 1 0 -0.064375 -1.040344 1.480244 10 1 0 -0.266505 -2.480639 0.400748 11 6 0 1.456572 0.690612 -0.254150 12 6 0 1.456372 -0.691158 -0.253895 13 1 0 1.292906 1.242757 -1.171730 14 1 0 1.984171 1.246776 0.510551 15 1 0 1.292720 -1.243567 -1.171322 16 1 0 1.983791 -1.247165 0.511045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991444 3.8661704 2.4556684 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.716834371587 2.665031884087 0.963428661527 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 -2.381134270939 1.333826727622 -0.538735069443 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 -2.381818181617 -1.332777383632 -0.538782766131 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 -0.717998915173 -2.664900214705 0.963094444563 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.120746779827 1.965665797881 2.797501339347 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.501496210096 4.687792152390 0.757922890994 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 H7 Shell 7 S 6 bf 19 - 19 -3.488393845823 2.311675733814 -1.973303466715 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 20 - 20 -3.489852804927 -2.310073162993 -1.973128629254 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 21 - 21 -0.121651440264 -1.965965414192 2.797255523772 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 22 - 22 -0.503621158613 -4.687727521338 0.757303249795 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 C11 Shell 11 SP 6 bf 23 - 26 2.752521272471 1.305067491794 -0.480272990015 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 C12 Shell 12 SP 6 bf 27 - 30 2.752143893088 -1.306098498680 -0.479792338173 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.443238315640 2.348470642102 -2.214248896583 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 3.749539132631 2.356064647775 0.964801453077 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 2.442886851067 -2.350001834876 -2.213477661554 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 3.748821382749 -2.356801079480 0.965734543149 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 144.0468648797 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: "\\icnas2.cc.ic.ac.uk\hjk114\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-TS-butadiene-ethene-GFPRINTTT.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) = 0.112860185150 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.69D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95266 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.34937 -0.08925 0.47058 0.36869 0.04133 2 1PX -0.04149 0.11783 -0.05603 0.05849 -0.16478 3 1PY -0.09844 0.03979 0.01114 0.08493 -0.02305 4 1PZ -0.05786 0.03547 -0.05758 0.12104 -0.05068 5 2 C 1S 0.42078 -0.30398 0.28787 -0.26961 0.18321 6 1PX 0.08916 0.01588 0.08315 0.14993 -0.01601 7 1PY -0.06854 0.06946 0.20462 0.20390 0.12112 8 1PZ 0.05900 -0.01161 0.06471 0.17740 0.00871 9 3 C 1S 0.42077 -0.30405 -0.28781 -0.26962 -0.18317 10 1PX 0.08920 0.01582 -0.08307 0.14983 0.01604 11 1PY 0.06850 -0.06942 0.20469 -0.20398 0.12117 12 1PZ 0.05900 -0.01162 -0.06469 0.17737 -0.00871 13 4 C 1S 0.34935 -0.08936 -0.47058 0.36866 -0.04136 14 1PX -0.04145 0.11783 0.05602 0.05846 0.16478 15 1PY 0.09847 -0.03984 0.01112 -0.08496 -0.02309 16 1PZ -0.05784 0.03548 0.05756 0.12102 0.05069 17 5 H 1S 0.16153 -0.00773 0.17523 0.23630 -0.03395 18 6 H 1S 0.12145 -0.01626 0.22680 0.21653 -0.00737 19 7 H 1S 0.13873 -0.12361 0.13520 -0.18306 0.11911 20 8 H 1S 0.13872 -0.12364 -0.13518 -0.18305 -0.11910 21 9 H 1S 0.16153 -0.00777 -0.17525 0.23629 0.03396 22 10 H 1S 0.12145 -0.01631 -0.22681 0.21651 0.00733 23 11 C 1S 0.27703 0.50619 0.11929 -0.12804 -0.40900 24 1PX -0.04594 0.04482 -0.03281 -0.05736 -0.03698 25 1PY -0.06284 -0.14402 0.08519 0.08314 -0.27844 26 1PZ 0.01258 -0.00507 0.01093 0.06219 0.00324 27 12 C 1S 0.27702 0.50617 -0.11942 -0.12798 0.40901 28 1PX -0.04592 0.04487 0.03283 -0.05740 0.03691 29 1PY 0.06286 0.14402 0.08514 -0.08314 -0.27843 30 1PZ 0.01255 -0.00512 -0.01093 0.06220 -0.00315 31 13 H 1S 0.11892 0.19664 0.08205 -0.05944 -0.27196 32 14 H 1S 0.11321 0.21070 0.07931 -0.01905 -0.28971 33 15 H 1S 0.11892 0.19663 -0.08211 -0.05939 0.27196 34 16 H 1S 0.11320 0.21068 -0.07935 -0.01903 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23979 0.06013 -0.00927 -0.00422 0.02878 2 1PX 0.14992 -0.01539 0.08314 0.24089 0.00971 3 1PY 0.11910 0.34625 0.09869 0.04810 0.04888 4 1PZ 0.25309 -0.15530 0.15878 0.30687 0.14788 5 2 C 1S -0.28059 0.00135 0.02509 -0.01990 -0.01974 6 1PX 0.07037 -0.13014 -0.20767 -0.18656 -0.14022 7 1PY -0.16670 0.29726 -0.03795 -0.28605 0.05536 8 1PZ 0.11742 -0.23164 -0.13236 -0.16013 -0.07081 9 3 C 1S 0.28062 0.00139 0.02503 -0.01989 -0.01981 10 1PX -0.07053 -0.13032 -0.20763 -0.18642 -0.14029 11 1PY -0.16657 -0.29721 0.03809 0.28615 -0.05527 12 1PZ -0.11739 -0.23168 -0.13228 -0.16010 -0.07086 13 4 C 1S -0.23982 0.06007 -0.00918 -0.00423 0.02877 14 1PX -0.14986 -0.01556 0.08308 0.24090 0.00973 15 1PY 0.11924 -0.34621 -0.09875 -0.04822 -0.04918 16 1PZ -0.25298 -0.15541 0.15889 0.30681 0.14779 17 5 H 1S 0.24396 -0.14801 0.10459 0.23688 0.10533 18 6 H 1S 0.18739 0.26315 0.05769 0.03527 0.03378 19 7 H 1S -0.25961 0.24390 0.13834 0.04722 0.10223 20 8 H 1S 0.25961 0.24395 0.13826 0.04721 0.10223 21 9 H 1S -0.24391 -0.14808 0.10469 0.23685 0.10522 22 10 H 1S -0.18744 0.26312 0.05772 0.03525 0.03399 23 11 C 1S -0.14378 0.01031 -0.00304 -0.02073 0.02210 24 1PX -0.03180 0.00560 0.20023 -0.10981 -0.11577 25 1PY -0.09368 0.09568 0.04471 0.19074 -0.56139 26 1PZ 0.04981 -0.13626 0.42615 -0.22206 -0.02979 27 12 C 1S 0.14379 0.01038 -0.00307 -0.02075 0.02206 28 1PX 0.03187 0.00560 0.20018 -0.10988 -0.11563 29 1PY -0.09363 -0.09577 -0.04459 -0.19077 0.56142 30 1PZ -0.04963 -0.13627 0.42619 -0.22200 -0.03000 31 13 H 1S -0.12479 0.11909 -0.24207 0.19874 -0.17007 32 14 H 1S -0.07761 -0.02117 0.28217 -0.07457 -0.25519 33 15 H 1S 0.12468 0.11917 -0.24210 0.19872 -0.17009 34 16 H 1S 0.07768 -0.02116 0.28215 -0.07460 -0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.05074 0.00673 -0.05272 0.00574 0.01050 2 1PX 0.08762 0.31358 0.11207 -0.07427 -0.10587 3 1PY 0.48467 0.04621 -0.01167 0.33000 0.05678 4 1PZ -0.11755 -0.22460 0.29594 -0.03751 -0.23676 5 2 C 1S -0.06368 -0.02273 0.06572 0.04694 -0.02030 6 1PX -0.14278 0.28323 -0.25268 -0.04239 0.14716 7 1PY 0.00413 -0.18477 0.02641 -0.38706 0.00551 8 1PZ -0.20140 -0.27729 -0.20516 0.19853 0.13746 9 3 C 1S 0.06366 -0.02344 -0.06544 0.04698 0.02026 10 1PX 0.14279 0.28605 0.24965 -0.04237 -0.14714 11 1PY 0.00398 0.18490 0.02441 0.38708 0.00525 12 1PZ 0.20130 -0.27504 0.20823 0.19833 -0.13765 13 4 C 1S 0.05075 0.00731 0.05265 0.00573 -0.01051 14 1PX -0.08738 0.31226 -0.11555 -0.07422 0.10607 15 1PY 0.48470 -0.04650 -0.01117 -0.32983 0.05705 16 1PZ 0.11765 -0.22792 -0.29349 -0.03719 0.23676 17 5 H 1S -0.18665 -0.09013 0.20094 -0.15864 -0.18444 18 6 H 1S 0.34734 0.08464 -0.05424 0.26975 0.06244 19 7 H 1S 0.12699 -0.05297 0.27286 -0.22260 -0.16179 20 8 H 1S -0.12692 -0.05597 -0.27237 -0.22235 0.16201 21 9 H 1S 0.18670 -0.09239 -0.20001 -0.15834 0.18458 22 10 H 1S -0.34735 0.08527 0.05339 0.26963 -0.06271 23 11 C 1S -0.02236 -0.01007 -0.00104 0.00358 0.00033 24 1PX -0.00035 -0.30260 0.12093 0.16846 0.15842 25 1PY -0.00368 -0.03412 -0.00164 -0.10867 0.00103 26 1PZ -0.04548 0.19102 0.26875 -0.04915 0.37582 27 12 C 1S 0.02236 -0.01003 0.00114 0.00357 -0.00034 28 1PX 0.00020 -0.30387 -0.11738 0.16838 -0.15864 29 1PY -0.00338 0.03423 -0.00204 0.10862 0.00089 30 1PZ 0.04544 0.18806 -0.27087 -0.04942 -0.37576 31 13 H 1S 0.02443 -0.09278 -0.19928 -0.03141 -0.27944 32 14 H 1S -0.03505 -0.02390 0.20558 -0.00875 0.28238 33 15 H 1S -0.02451 -0.09061 0.20027 -0.03122 0.27943 34 16 H 1S 0.03489 -0.02611 -0.20528 -0.00894 -0.28241 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05755 0.04444 0.08128 -0.01819 -0.04925 2 1PX -0.46800 0.03490 0.47979 0.03030 -0.34794 3 1PY 0.16017 -0.03815 -0.14478 0.00639 0.09828 4 1PZ 0.26436 0.04264 -0.28363 -0.02156 0.17992 5 2 C 1S -0.00048 -0.00638 0.00425 0.01677 -0.05369 6 1PX -0.20681 0.34171 -0.22886 -0.34370 0.30372 7 1PY 0.03536 -0.02190 0.04741 0.00937 -0.00297 8 1PZ 0.25428 -0.29641 0.20897 0.29250 -0.29849 9 3 C 1S 0.00049 -0.00636 0.00425 -0.01678 0.05367 10 1PX 0.20638 0.34190 -0.22895 0.34358 -0.30368 11 1PY 0.03520 0.02178 -0.04729 0.00920 -0.00282 12 1PZ -0.25396 -0.29683 0.20908 -0.29249 0.29856 13 4 C 1S 0.05751 0.04450 0.08130 0.01823 0.04926 14 1PX 0.46801 0.03554 0.47984 -0.03016 0.34801 15 1PY 0.15997 0.03834 0.14461 0.00646 0.09815 16 1PZ -0.26442 0.04238 -0.28363 0.02148 -0.17989 17 5 H 1S -0.00668 0.09701 -0.01201 -0.07273 0.01733 18 6 H 1S 0.04132 -0.00868 -0.00709 -0.00187 -0.02129 19 7 H 1S -0.05373 0.00659 0.03355 -0.01099 0.00103 20 8 H 1S 0.05374 0.00671 0.03355 0.01097 -0.00098 21 9 H 1S 0.00656 0.09708 -0.01204 0.07276 -0.01734 22 10 H 1S -0.04133 -0.00876 -0.00709 0.00184 0.02129 23 11 C 1S 0.02561 -0.07509 -0.04536 0.07009 0.05847 24 1PX 0.21766 0.47743 0.21417 -0.48712 -0.34845 25 1PY 0.02272 -0.10008 -0.04220 0.07037 0.05637 26 1PZ -0.10882 -0.18587 -0.09091 0.19700 0.14649 27 12 C 1S -0.02550 -0.07514 -0.04536 -0.07012 -0.05849 28 1PX -0.21827 0.47721 0.21405 0.48721 0.34850 29 1PY 0.02269 0.09991 0.04209 0.07019 0.05624 30 1PZ 0.10908 -0.18570 -0.09080 -0.19700 -0.14645 31 13 H 1S 0.07566 -0.02345 -0.04272 -0.03126 -0.00194 32 14 H 1S 0.05221 -0.01006 -0.04856 -0.04307 0.00080 33 15 H 1S -0.07567 -0.02356 -0.04276 0.03128 0.00195 34 16 H 1S -0.05216 -0.01010 -0.04853 0.04304 -0.00080 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03956 -0.14405 0.02917 -0.01872 -0.14540 2 1PX 0.13006 0.22025 -0.00106 0.00923 0.10943 3 1PY 0.22591 0.08922 0.00194 0.04000 0.40399 4 1PZ 0.02699 0.31192 0.00551 -0.01827 -0.07994 5 2 C 1S -0.14339 0.07215 0.00623 0.02415 0.24206 6 1PX 0.05727 0.29666 0.00662 0.00121 0.07230 7 1PY 0.56922 0.06227 -0.03702 0.01726 0.15061 8 1PZ 0.04736 0.29526 -0.00632 0.00460 0.06968 9 3 C 1S 0.14341 0.07215 -0.00624 0.02406 0.24191 10 1PX -0.05704 0.29669 -0.00660 0.00115 0.07228 11 1PY 0.56924 -0.06226 -0.03702 -0.01722 -0.15078 12 1PZ -0.04740 0.29515 0.00637 0.00458 0.06974 13 4 C 1S 0.03957 -0.14401 -0.02923 -0.01864 -0.14535 14 1PX -0.13002 0.22015 0.00109 0.00917 0.10931 15 1PY 0.22593 -0.08931 0.00193 -0.04000 -0.40398 16 1PZ -0.02705 0.31189 -0.00550 -0.01834 -0.07990 17 5 H 1S 0.07525 -0.20586 -0.01952 0.03864 0.28615 18 6 H 1S -0.24694 0.04556 -0.02656 -0.02822 -0.29822 19 7 H 1S -0.11082 0.31072 0.01454 -0.02080 -0.16616 20 8 H 1S 0.11071 0.31077 -0.01447 -0.02075 -0.16603 21 9 H 1S -0.07515 -0.20588 0.01955 0.03865 0.28599 22 10 H 1S 0.24689 0.04560 0.02660 -0.02828 -0.29822 23 11 C 1S -0.01088 0.00309 -0.20521 -0.02486 -0.01620 24 1PX 0.00024 -0.01143 0.06817 -0.17224 0.00051 25 1PY 0.02359 0.00182 0.62747 -0.02157 -0.01617 26 1PZ -0.00049 -0.00453 -0.02628 -0.39929 0.04773 27 12 C 1S 0.01087 0.00309 0.20517 -0.02500 -0.01619 28 1PX -0.00023 -0.01142 -0.06813 -0.17210 0.00050 29 1PY 0.02359 -0.00190 0.62753 0.02103 0.01623 30 1PZ 0.00049 -0.00453 0.02575 -0.39933 0.04772 31 13 H 1S -0.00328 -0.00745 -0.16676 -0.36567 0.06335 32 14 H 1S -0.00908 0.00539 -0.16529 0.41249 -0.02800 33 15 H 1S 0.00330 -0.00748 0.16651 -0.36578 0.06336 34 16 H 1S 0.00907 0.00535 0.16561 0.41235 -0.02800 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21345 0.16684 0.39963 0.00831 -0.18664 2 1PX 0.23197 0.01935 0.04594 -0.01076 -0.05085 3 1PY 0.03863 -0.11575 0.14273 0.01544 -0.36984 4 1PZ 0.34138 0.15119 0.14486 0.01117 0.00796 5 2 C 1S 0.35227 -0.34022 -0.00619 0.07377 -0.15111 6 1PX 0.24863 0.13164 -0.05824 -0.04249 -0.07865 7 1PY 0.03113 0.05531 -0.03320 0.00468 0.28471 8 1PZ 0.17394 0.15570 -0.08049 -0.07034 -0.10180 9 3 C 1S -0.35224 0.34028 -0.00639 -0.07384 0.15166 10 1PX -0.24863 -0.13160 -0.05833 0.04255 0.07867 11 1PY 0.03124 0.05536 0.03319 0.00472 0.28423 12 1PZ -0.17391 -0.15562 -0.08053 0.07038 0.10156 13 4 C 1S 0.21331 -0.16683 0.39970 -0.00836 0.18654 14 1PX -0.23199 -0.01936 0.04578 0.01072 0.05092 15 1PY 0.03881 -0.11594 -0.14266 0.01543 -0.36966 16 1PZ -0.34143 -0.15125 0.14475 -0.01122 -0.00758 17 5 H 1S -0.20135 -0.31412 -0.32121 0.00308 0.02453 18 6 H 1S 0.14861 0.00134 -0.38446 -0.00019 0.43437 19 7 H 1S -0.04827 0.39977 -0.05177 -0.11415 -0.11069 20 8 H 1S 0.04824 -0.39977 -0.05171 0.11428 0.10996 21 9 H 1S 0.20147 0.31421 -0.32118 -0.00301 -0.02487 22 10 H 1S -0.14849 -0.00155 -0.38443 0.00022 -0.43410 23 11 C 1S -0.00718 0.08897 0.09920 0.47084 -0.02668 24 1PX -0.01919 0.03849 0.02252 0.13195 0.00500 25 1PY 0.00767 -0.02376 0.06794 -0.03102 0.04028 26 1PZ 0.00281 0.01452 -0.01955 0.06227 0.02915 27 12 C 1S 0.00712 -0.08897 0.09921 -0.47074 0.02676 28 1PX 0.01921 -0.03851 0.02247 -0.13197 -0.00498 29 1PY 0.00770 -0.02375 -0.06789 -0.03109 0.04022 30 1PZ -0.00271 -0.01452 -0.01960 -0.06229 -0.02916 31 13 H 1S 0.00448 -0.03596 -0.10350 -0.25313 0.01880 32 14 H 1S 0.00310 -0.07166 -0.07827 -0.40774 -0.02334 33 15 H 1S -0.00433 0.03596 -0.10354 0.25302 -0.01886 34 16 H 1S -0.00313 0.07167 -0.07817 0.40766 0.02326 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09218 0.00128 0.10177 0.31166 2 1PX -0.12662 -0.00462 0.04619 0.02345 3 1PY 0.14293 -0.02436 -0.01126 -0.08960 4 1PZ -0.22874 0.01045 0.05692 0.17358 5 2 C 1S -0.29831 -0.01267 0.01760 0.06277 6 1PX 0.06793 -0.01032 -0.03855 -0.19793 7 1PY -0.24322 0.02369 0.01496 0.05212 8 1PZ 0.12814 -0.01400 -0.02870 -0.26130 9 3 C 1S -0.29810 0.01264 0.01756 -0.06277 10 1PX 0.06822 0.01027 -0.03850 0.19800 11 1PY 0.24368 0.02371 -0.01498 0.05201 12 1PZ 0.12830 0.01396 -0.02861 0.26129 13 4 C 1S 0.09255 -0.00104 0.10166 -0.31169 14 1PX -0.12663 0.00467 0.04621 -0.02349 15 1PY -0.14348 -0.02439 0.01127 -0.08960 16 1PZ -0.22874 -0.01038 0.05692 -0.17362 17 5 H 1S 0.17208 -0.01605 -0.12839 -0.38434 18 6 H 1S -0.19875 0.02428 -0.06171 -0.10421 19 7 H 1S 0.39628 -0.01092 -0.05138 -0.28376 20 8 H 1S 0.39652 0.01090 -0.05129 0.28377 21 9 H 1S 0.17198 0.01584 -0.12832 0.38439 22 10 H 1S -0.19952 -0.02448 -0.06162 0.10421 23 11 C 1S -0.04516 0.10728 -0.35922 -0.06472 24 1PX -0.00377 -0.16407 -0.05214 0.01037 25 1PY -0.03319 -0.00551 -0.27293 -0.01616 26 1PZ 0.00753 -0.45112 0.04788 -0.00115 27 12 C 1S -0.04500 -0.10781 -0.35920 0.06482 28 1PX -0.00378 0.16396 -0.05239 -0.01036 29 1PY 0.03324 -0.00499 0.27294 -0.01623 30 1PZ 0.00740 0.45122 0.04710 0.00113 31 13 H 1S 0.04571 -0.42602 0.37453 0.05663 32 14 H 1S 0.04084 0.27134 0.33115 0.05590 33 15 H 1S 0.04555 0.42659 0.37395 -0.05673 34 16 H 1S 0.04083 -0.27087 0.33167 -0.05599 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03119 0.98519 3 1PY 0.03047 -0.00291 1.08814 4 1PZ 0.03545 0.02437 -0.04794 1.07114 5 2 C 1S 0.29854 -0.33405 -0.25601 -0.27039 1.10057 6 1PX 0.36413 0.19633 -0.34415 -0.51666 -0.05277 7 1PY 0.23874 -0.30665 -0.06633 -0.18065 0.02901 8 1PZ 0.25181 -0.62767 -0.12761 0.07675 -0.03461 9 3 C 1S -0.00277 0.00242 0.01311 -0.00890 0.28490 10 1PX 0.00708 0.00220 -0.01875 0.01476 -0.01646 11 1PY -0.00748 0.02566 0.01552 0.00069 0.48757 12 1PZ -0.01580 0.02079 0.00113 -0.01488 0.03090 13 4 C 1S -0.03375 -0.04139 0.02947 0.01851 -0.00276 14 1PX -0.04138 -0.22931 0.07229 0.12795 0.00241 15 1PY -0.02945 -0.07221 0.02696 0.04456 -0.01311 16 1PZ 0.01850 0.12794 -0.04460 -0.11507 -0.00890 17 5 H 1S 0.55217 0.24668 -0.30661 0.70771 0.00167 18 6 H 1S 0.55286 0.07299 0.80673 -0.10557 -0.01343 19 7 H 1S -0.01270 0.01420 0.00701 0.02011 0.56721 20 8 H 1S 0.03982 -0.05911 -0.02666 -0.02002 -0.01954 21 9 H 1S 0.00453 0.00086 -0.01641 0.00241 -0.01653 22 10 H 1S 0.01343 0.01322 -0.00996 -0.00218 0.04892 23 11 C 1S 0.01373 0.10898 -0.04827 -0.06669 -0.00181 24 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12 1PZ 0.02304 1.05071 13 4 C 1S -0.23893 0.25174 1.12397 14 1PX 0.30656 -0.62763 0.03118 0.98519 15 1PY -0.06668 0.12785 -0.03050 0.00295 1.08812 16 1PZ 0.18089 0.07687 0.03544 0.02439 0.04793 17 5 H 1S -0.01709 -0.03439 0.00452 0.00086 0.01640 18 6 H 1S 0.06705 0.00971 0.01343 0.01322 0.00995 19 7 H 1S -0.01995 -0.01001 0.03982 -0.05911 0.02669 20 8 H 1S -0.37996 -0.56411 -0.01270 0.01419 -0.00702 21 9 H 1S 0.00608 0.00069 0.55216 0.24682 0.30641 22 10 H 1S 0.00252 -0.00266 0.55287 0.07261 -0.80674 23 11 C 1S -0.00578 0.02948 -0.00427 0.00869 -0.00408 24 1PX 0.02315 -0.17255 0.03245 0.00867 0.00738 25 1PY -0.00578 0.02466 -0.00092 0.02250 0.01017 26 1PZ -0.01107 0.06741 -0.01398 -0.00302 -0.00281 27 12 C 1S -0.00429 0.02367 0.01373 0.10902 0.04824 28 1PX 0.00049 0.01320 -0.13454 -0.39986 -0.14902 29 1PY 0.00598 -0.02096 -0.01941 -0.08572 -0.01729 30 1PZ -0.00784 0.00324 0.04804 0.17379 0.05792 31 13 H 1S -0.00098 -0.00104 0.00881 0.03339 0.01340 32 14 H 1S 0.00212 -0.00719 0.00897 0.03441 0.01418 33 15 H 1S -0.00428 0.02080 0.00667 0.01390 0.00271 34 16 H 1S -0.00794 0.03352 -0.00044 0.02488 0.00039 16 17 18 19 20 16 1PZ 1.07116 17 5 H 1S 0.00242 0.85080 18 6 H 1S -0.00218 -0.00634 0.86534 19 7 H 1S -0.02000 0.07758 -0.01991 0.86250 20 8 H 1S 0.02011 0.00759 -0.01274 -0.01510 0.86250 21 9 H 1S 0.70774 0.04883 0.00060 0.00759 0.07758 22 10 H 1S -0.10566 0.00060 0.00219 -0.01274 -0.01991 23 11 C 1S -0.01254 0.00531 -0.00498 0.00421 0.00346 24 1PX 0.01817 -0.02223 0.00255 -0.02530 -0.00329 25 1PY -0.01456 -0.00135 0.00106 0.00143 0.00007 26 1PZ -0.00980 0.01234 -0.00025 0.00861 0.00161 27 12 C 1S -0.06669 -0.00851 0.00903 0.00346 0.00421 28 1PX 0.22198 0.05382 0.00545 -0.00330 -0.02531 29 1PY 0.04986 0.00733 0.01366 -0.00007 -0.00142 30 1PZ -0.09424 -0.01923 -0.00215 0.00160 0.00860 31 13 H 1S -0.01841 0.00106 0.00619 0.00670 0.00308 32 14 H 1S -0.02080 0.00609 0.00681 0.00015 0.00247 33 15 H 1S -0.01081 0.00253 -0.00233 0.00308 0.00669 34 16 H 1S -0.01252 0.00585 -0.00197 0.00247 0.00014 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S -0.00851 0.00903 1.11901 24 1PX 0.05384 0.00543 0.01113 1.02285 25 1PY -0.00735 -0.01367 0.05837 0.00965 1.02275 26 1PZ -0.01925 -0.00214 -0.00609 0.03903 -0.00814 27 12 C 1S 0.00531 -0.00498 0.30557 -0.07405 -0.49430 28 1PX -0.02224 0.00257 -0.07389 0.66167 -0.05200 29 1PY 0.00135 -0.00106 0.49434 0.05156 -0.64642 30 1PZ 0.01236 -0.00025 0.03018 -0.22469 0.02028 31 13 H 1S 0.00253 -0.00233 0.55445 -0.14433 0.39642 32 14 H 1S 0.00584 -0.00197 0.55473 0.38391 0.39865 33 15 H 1S 0.00104 0.00619 -0.00745 0.01685 0.01202 34 16 H 1S 0.00609 0.00681 -0.00971 0.01902 0.01500 26 27 28 29 30 26 1PZ 1.11571 27 12 C 1S 0.03037 1.11901 28 1PX -0.22472 0.01110 1.02284 29 1PY -0.01992 -0.05838 -0.00965 1.02276 30 1PZ 0.19351 -0.00606 0.03900 0.00816 1.11573 31 13 H 1S -0.69518 -0.00745 0.01683 -0.01203 0.00266 32 14 H 1S 0.59509 -0.00971 0.01902 -0.01501 -0.01896 33 15 H 1S 0.00264 0.55445 -0.14433 -0.39663 -0.69506 34 16 H 1S -0.01896 0.55473 0.38376 -0.39853 0.59527 31 32 33 34 31 13 H 1S 0.85615 32 14 H 1S -0.01059 0.86255 33 15 H 1S -0.02616 0.07691 0.85614 34 16 H 1S 0.07692 -0.02605 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98519 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07114 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10057 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 1.00954 7 1PY 0.00000 0.99310 8 1PZ 0.00000 0.00000 1.05069 9 3 C 1S 0.00000 0.00000 0.00000 1.10056 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00957 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99307 12 1PZ 0.00000 1.05071 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98519 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 1.07116 17 5 H 1S 0.00000 0.85080 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86250 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 1PZ 1.11571 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02284 29 1PY 0.00000 0.00000 0.00000 1.02276 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 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 0.85615 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98519 3 1PY 1.08814 4 1PZ 1.07114 5 2 C 1S 1.10057 6 1PX 1.00954 7 1PY 0.99310 8 1PZ 1.05069 9 3 C 1S 1.10056 10 1PX 1.00957 11 1PY 0.99307 12 1PZ 1.05071 13 4 C 1S 1.12397 14 1PX 0.98519 15 1PY 1.08812 16 1PZ 1.07116 17 5 H 1S 0.85080 18 6 H 1S 0.86534 19 7 H 1S 0.86250 20 8 H 1S 0.86250 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02275 26 1PZ 1.11571 27 12 C 1S 1.11901 28 1PX 1.02284 29 1PY 1.02276 30 1PZ 1.11573 31 13 H 1S 0.85615 32 14 H 1S 0.86255 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268444 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153916 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268439 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850798 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865343 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862496 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865342 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280313 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280339 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 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856147 0.000000 0.000000 0.000000 14 H 0.000000 0.862549 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.268444 2 C -0.153888 3 C -0.153916 4 C -0.268439 5 H 0.149202 6 H 0.134657 7 H 0.137504 8 H 0.137503 9 H 0.149206 10 H 0.134658 11 C -0.280313 12 C -0.280339 13 H 0.143853 14 H 0.137451 15 H 0.143859 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015415 2 C -0.016384 3 C -0.016413 4 C 0.015425 11 C 0.000991 12 C 0.000966 APT charges: 1 1 C -0.219740 2 C -0.194369 3 C -0.194372 4 C -0.219727 5 H 0.122233 6 H 0.154919 7 H 0.154270 8 H 0.154278 9 H 0.122224 10 H 0.154925 11 C -0.303724 12 C -0.303789 13 H 0.135694 14 H 0.150701 15 H 0.135712 16 H 0.150690 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057412 2 C -0.040098 3 C -0.040094 4 C 0.057422 11 C -0.017329 12 C -0.017386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440468648797D+02 E-N=-2.461437749343D+02 KE=-2.102704725964D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057656 -1.075203 2 O -0.952664 -0.971430 3 O -0.926213 -0.941258 4 O -0.805963 -0.818325 5 O -0.751843 -0.777569 6 O -0.656496 -0.680205 7 O -0.619260 -0.613087 8 O -0.588255 -0.586489 9 O -0.530476 -0.499588 10 O -0.512343 -0.489805 11 O -0.501741 -0.505147 12 O -0.462287 -0.453821 13 O -0.461050 -0.480589 14 O -0.440219 -0.447709 15 O -0.429251 -0.457710 16 O -0.327548 -0.360860 17 O -0.325329 -0.354728 18 V 0.017320 -0.260071 19 V 0.030665 -0.254564 20 V 0.098260 -0.218328 21 V 0.184947 -0.168040 22 V 0.193658 -0.188132 23 V 0.209697 -0.151704 24 V 0.210098 -0.237064 25 V 0.216290 -0.211602 26 V 0.218228 -0.178896 27 V 0.224917 -0.243701 28 V 0.229014 -0.244548 29 V 0.234955 -0.245864 30 V 0.238252 -0.189013 31 V 0.239728 -0.207081 32 V 0.244455 -0.201744 33 V 0.244616 -0.228607 34 V 0.249276 -0.209642 Total kinetic energy from orbitals=-2.102704725964D+01 Exact polarizability: 62.762 0.001 67.156 6.714 -0.001 33.560 Approx polarizability: 52.479 0.002 60.150 7.643 -0.002 24.973 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 --- -948.7237 -1.7267 -0.8852 -0.1454 -0.0063 3.2529 Low frequencies --- 4.6275 145.1112 200.5306 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5133581 4.9016888 3.6311058 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 -- -948.7237 145.1112 200.5306 Red. masses -- 6.8317 2.0455 4.7264 Frc consts -- 3.6229 0.0254 0.1120 IR Inten -- 15.7330 0.5782 2.1959 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 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 3 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 4 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 5 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 6 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 7 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 8 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 12 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 13 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 14 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 15 1 0.19 0.05 -0.08 0.20 -0.21 0.30 -0.17 0.30 -0.09 16 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 4 5 6 A A A Frequencies -- 272.3321 355.0843 406.8795 Red. masses -- 2.6566 2.7483 2.0295 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 2 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 3 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 4 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 5 1 -0.12 -0.22 0.14 -0.02 0.47 0.07 0.29 0.02 -0.13 6 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 7 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 8 1 0.33 -0.04 -0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 9 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 10 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 12 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 13 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 14 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 15 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 16 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 7 8 9 A A A Frequencies -- 467.4570 592.4220 662.0179 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5577 3.2335 5.9962 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 0.08 -0.04 -0.07 0.12 -0.13 0.13 0.00 0.00 0.02 3 6 -0.08 -0.04 0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 4 6 0.09 -0.02 -0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 5 1 -0.01 -0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 6 1 -0.09 -0.02 0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 7 1 0.25 -0.07 -0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 8 1 -0.25 -0.07 0.22 -0.22 -0.05 -0.08 0.03 0.00 -0.01 9 1 0.01 -0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 0.09 -0.02 -0.17 0.14 0.08 0.30 0.02 0.01 0.02 11 6 0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 6 -0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 13 1 0.29 0.05 -0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 14 1 0.30 0.06 -0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 15 1 -0.29 0.05 0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 16 1 -0.30 0.06 0.14 0.00 0.00 0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9441 796.7809 863.1661 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7691 0.0022 9.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 2 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 0.01 0.00 0.00 3 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 0.01 0.00 0.00 4 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 5 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 -0.02 -0.01 0.01 6 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 7 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 -0.03 0.00 0.03 8 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 -0.03 0.00 0.03 9 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 -0.02 0.01 0.01 10 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 11 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.03 12 6 0.03 0.00 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.03 13 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 0.04 -0.42 -0.26 14 1 0.04 0.01 -0.04 -0.06 -0.02 0.04 -0.22 0.42 -0.16 15 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 0.04 0.42 -0.26 16 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 -0.22 -0.42 -0.16 13 14 15 A A A Frequencies -- 897.9675 924.2059 927.0345 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9085 26.7706 0.8798 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 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 3 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 4 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 5 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 6 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 7 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 8 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 0.02 -0.03 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.05 -0.01 -0.02 10 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 12 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 13 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 14 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 15 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 16 17 18 A A A Frequencies -- 954.6932 973.5326 1035.6171 Red. masses -- 1.3242 1.4213 1.1319 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4579 2.0768 0.7650 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 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 3 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 4 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 5 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 6 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 7 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 8 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 9 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 10 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 11 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 13 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 14 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 15 1 0.20 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8430 1092.2951 1092.6746 Red. masses -- 1.4825 1.2133 1.3315 Frc consts -- 0.9590 0.8529 0.9366 IR Inten -- 10.1484 111.4427 2.0094 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.04 0.06 -0.02 -0.05 0.06 -0.03 -0.04 2 6 0.01 -0.06 0.07 0.00 -0.02 0.02 -0.01 0.02 0.00 3 6 -0.01 -0.06 -0.07 0.00 0.02 0.02 0.01 0.02 0.00 4 6 -0.01 0.10 0.04 0.06 0.02 -0.05 -0.06 -0.03 0.04 5 1 -0.15 -0.31 -0.10 -0.33 0.05 0.11 -0.33 0.14 0.15 6 1 0.39 0.05 0.28 -0.25 0.04 0.15 -0.32 0.03 0.10 7 1 0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 0.04 8 1 -0.04 -0.20 0.06 0.00 0.06 0.00 0.00 0.08 -0.04 9 1 0.15 -0.31 0.10 -0.33 -0.05 0.11 0.32 0.14 -0.15 10 1 -0.39 0.05 -0.28 -0.26 -0.04 0.15 0.32 0.03 -0.09 11 6 0.03 0.00 -0.01 0.04 -0.01 -0.02 0.09 -0.01 -0.02 12 6 -0.03 0.00 0.01 0.05 0.01 -0.02 -0.09 -0.01 0.02 13 1 -0.20 0.04 0.05 -0.36 0.08 0.11 -0.35 0.01 0.07 14 1 -0.13 0.02 0.08 -0.30 0.07 0.16 -0.27 0.09 0.13 15 1 0.20 0.04 -0.05 -0.37 -0.08 0.11 0.34 0.01 -0.07 16 1 0.13 0.02 -0.08 -0.31 -0.07 0.16 0.26 0.09 -0.13 22 23 24 A A A Frequencies -- 1132.4215 1176.4450 1247.8462 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3245 3.2347 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 2 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 4 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 5 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 6 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 7 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 8 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 9 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 14 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 15 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0792 1306.1315 1324.1652 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1897 0.3240 23.8839 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 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 6 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 7 1 -0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 9 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 10 1 0.16 -0.01 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 15 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 28 29 30 A A A Frequencies -- 1328.2358 1388.7107 1443.9549 Red. masses -- 1.1035 2.1697 3.9003 Frc consts -- 1.1470 2.4654 4.7913 IR Inten -- 9.6733 15.5370 1.3764 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 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 3 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 4 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 5 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 6 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 7 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 8 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 9 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 10 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 12 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 13 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.06 -0.12 14 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 15 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 16 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.8722 1609.7079 2704.6700 Red. masses -- 8.9513 7.0481 1.0872 Frc consts -- 13.6006 10.7601 4.6858 IR Inten -- 1.6010 0.1671 0.7431 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 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 3 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 4 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 5 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 6 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 0.01 0.08 0.00 7 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 9 1 -0.11 -0.14 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 10 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 14 1 0.11 0.00 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.6989 2711.7357 2735.7947 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4431 10.0218 86.9586 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 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 5 1 0.18 -0.16 0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 6 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 7 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 8 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 9 1 0.18 0.16 0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.36 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 13 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 14 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 15 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 16 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0787 2758.4297 2762.5872 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.9052 90.7593 28.1448 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 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 3 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 4 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 5 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 6 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 7 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 8 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 9 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 13 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 15 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 16 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7505 2771.6665 2774.1306 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0839 24.7855 140.8982 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 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 5 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.19 6 1 0.01 0.10 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 7 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 8 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 9 1 0.07 0.07 0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 10 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 -0.03 0.26 0.03 11 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 13 1 0.03 -0.10 0.17 -0.04 0.12 -0.20 -0.07 0.22 -0.37 14 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 0.21 0.22 0.31 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 -0.11 0.12 -0.13 0.18 -0.21 0.22 -0.31 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 410.24823 466.80333 734.92870 X 0.99964 0.00010 0.02685 Y -0.00010 1.00000 -0.00001 Z -0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39914 3.86617 2.45567 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.0 (Joules/Mol) 81.09346 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.78 288.52 391.82 510.89 585.41 (Kelvin) 672.57 852.36 952.49 1025.77 1146.39 1241.90 1291.97 1329.72 1333.79 1373.59 1400.69 1490.02 1507.61 1571.57 1572.11 1629.30 1692.64 1795.37 1867.64 1879.23 1905.18 1911.03 1998.04 2077.53 2310.49 2316.01 3891.41 3897.21 3901.58 3936.19 3959.62 3968.76 3974.74 3976.42 3987.80 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.933 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129043D-45 -45.889264 -105.663936 Total V=0 0.356931D+14 13.552585 31.205979 Vib (Bot) 0.328760D-58 -58.483121 -134.662363 Vib (Bot) 1 0.139928D+01 0.145904 0.335955 Vib (Bot) 2 0.994137D+00 -0.002554 -0.005880 Vib (Bot) 3 0.708807D+00 -0.149472 -0.344172 Vib (Bot) 4 0.517871D+00 -0.285779 -0.658029 Vib (Bot) 5 0.435840D+00 -0.360673 -0.830480 Vib (Bot) 6 0.361606D+00 -0.441765 -1.017201 Vib (Bot) 7 0.254012D+00 -0.595146 -1.370373 Vib (V=0) 0.909343D+01 0.958728 2.207552 Vib (V=0) 1 0.198593D+01 0.297963 0.686085 Vib (V=0) 2 0.161279D+01 0.207579 0.477967 Vib (V=0) 3 0.136741D+01 0.135900 0.312922 Vib (V=0) 4 0.121985D+01 0.086308 0.198731 Vib (V=0) 5 0.116329D+01 0.065689 0.151254 Vib (V=0) 6 0.111706D+01 0.048075 0.110697 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128059 11.807793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000482 0.000006708 -0.000012233 2 6 0.000005419 -0.000000654 0.000008906 3 6 0.000005051 -0.000001940 0.000000794 4 6 -0.000002360 0.000000729 0.000004083 5 1 -0.000002616 -0.000005177 -0.000002585 6 1 -0.000003076 -0.000001234 -0.000002187 7 1 -0.000002820 0.000001799 0.000003831 8 1 0.000001998 0.000001915 -0.000003074 9 1 0.000000969 0.000000390 -0.000001512 10 1 0.000000522 0.000000893 0.000000100 11 6 -0.000008575 -0.000012175 0.000010597 12 6 0.000001019 0.000011555 -0.000007157 13 1 0.000001455 -0.000002127 0.000000569 14 1 0.000004317 -0.000001389 -0.000001171 15 1 0.000000048 0.000000677 0.000001283 16 1 -0.000001834 0.000000030 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012233 RMS 0.000004597 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013226 RMS 0.000002470 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 --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07164 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40487 0.56159 Eigenvalues --- 0.56700 0.64384 Eigenvectors required to have negative eigenvalues: R11 R4 R12 R5 D42 1 0.59267 0.59265 -0.16022 0.15735 -0.15622 D40 D20 D1 R7 R1 1 0.15615 -0.13975 0.13971 -0.13640 -0.13640 Angle between quadratic step and forces= 71.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015454 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 -0.00001 0.00000 -0.00001 -0.00001 2.60738 R2 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R4 3.99627 0.00000 0.00000 -0.00001 -0.00001 3.99626 R5 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R6 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99627 0.00000 0.00000 -0.00001 -0.00001 3.99626 R12 2.61117 -0.00001 0.00000 -0.00002 -0.00002 2.61114 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.12527 0.00000 0.00000 -0.00007 -0.00007 2.12521 A2 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A3 1.74393 0.00000 0.00000 0.00008 0.00008 1.74401 A4 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 A5 1.52549 0.00000 0.00000 -0.00012 -0.00012 1.52537 A6 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A7 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A8 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09686 A9 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A10 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A11 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A12 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A14 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 A15 1.74408 0.00000 0.00000 -0.00007 -0.00007 1.74401 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.52533 0.00000 0.00000 0.00005 0.00005 1.52537 A18 1.78136 0.00000 0.00000 -0.00002 -0.00002 1.78134 A19 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A20 1.57218 0.00000 0.00000 -0.00010 -0.00010 1.57209 A21 1.56388 0.00000 0.00000 0.00013 0.00013 1.56401 A22 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A23 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A24 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A25 1.91794 0.00000 0.00000 -0.00004 -0.00004 1.91790 A26 1.57200 0.00000 0.00000 0.00008 0.00008 1.57209 A27 1.56409 0.00000 0.00000 -0.00009 -0.00009 1.56401 A28 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A29 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A30 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99325 D1 -0.58416 0.00000 0.00000 -0.00009 -0.00009 -0.58425 D2 2.73967 0.00000 0.00000 -0.00014 -0.00014 2.73953 D3 2.97165 0.00000 0.00000 -0.00006 -0.00006 2.97159 D4 0.01230 0.00000 0.00000 -0.00011 -0.00011 0.01219 D5 1.04088 0.00000 0.00000 -0.00019 -0.00019 1.04069 D6 -1.91847 0.00000 0.00000 -0.00024 -0.00024 -1.91871 D7 -0.90918 0.00000 0.00000 0.00036 0.00036 -0.90882 D8 1.23518 0.00000 0.00000 0.00031 0.00031 1.23549 D9 -3.05475 0.00000 0.00000 0.00031 0.00031 -3.05445 D10 1.21681 0.00000 0.00000 0.00027 0.00027 1.21709 D11 -2.92201 0.00000 0.00000 0.00023 0.00023 -2.92179 D12 -0.92876 0.00000 0.00000 0.00022 0.00022 -0.92854 D13 -3.08817 0.00000 0.00000 0.00032 0.00032 -3.08785 D14 -0.94381 0.00000 0.00000 0.00027 0.00027 -0.94354 D15 1.04944 0.00000 0.00000 0.00027 0.00027 1.04971 D16 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D17 -2.96277 0.00000 0.00000 0.00016 0.00016 -2.96261 D18 2.96243 0.00000 0.00000 0.00019 0.00019 2.96261 D19 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D20 0.58437 0.00000 0.00000 -0.00012 -0.00012 0.58425 D21 -2.97153 0.00000 0.00000 -0.00006 -0.00006 -2.97159 D22 -1.04056 0.00000 0.00000 -0.00013 -0.00013 -1.04069 D23 -2.73939 0.00000 0.00000 -0.00014 -0.00014 -2.73953 D24 -0.01211 0.00000 0.00000 -0.00008 -0.00008 -0.01219 D25 1.91887 0.00000 0.00000 -0.00015 -0.00015 1.91871 D26 0.90852 0.00000 0.00000 0.00030 0.00030 0.90882 D27 -1.23576 0.00000 0.00000 0.00026 0.00026 -1.23549 D28 3.05417 0.00000 0.00000 0.00027 0.00027 3.05445 D29 -1.21738 0.00000 0.00000 0.00029 0.00029 -1.21709 D30 2.92153 0.00000 0.00000 0.00026 0.00026 2.92179 D31 0.92827 0.00000 0.00000 0.00026 0.00026 0.92854 D32 3.08757 0.00000 0.00000 0.00028 0.00028 3.08785 D33 0.94330 0.00000 0.00000 0.00024 0.00024 0.94354 D34 -1.04996 0.00000 0.00000 0.00025 0.00025 -1.04971 D35 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D36 1.78875 0.00000 0.00000 -0.00028 -0.00028 1.78847 D37 -1.78019 0.00000 0.00000 -0.00023 -0.00023 -1.78043 D38 -1.78819 0.00000 0.00000 -0.00027 -0.00027 -1.78847 D39 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D40 2.71443 0.00000 0.00000 -0.00014 -0.00014 2.71429 D41 1.78060 0.00000 0.00000 -0.00017 -0.00017 1.78043 D42 -2.71420 0.00000 0.00000 -0.00009 -0.00009 -2.71429 D43 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000467 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-5.467433D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(4,12) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.7692 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.9594 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.9196 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.3626 -DE/DX = 0.0 ! ! A5 A(5,1,11) 87.4041 -DE/DX = 0.0 ! ! A6 A(6,1,11) 102.0599 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7121 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.142 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3414 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7124 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.3435 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.1402 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.7652 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.958 -DE/DX = 0.0 ! ! A15 A(3,4,12) 99.9284 -DE/DX = 0.0 ! ! A16 A(9,4,10) 113.3661 -DE/DX = 0.0 ! ! A17 A(9,4,12) 87.3947 -DE/DX = 0.0 ! ! A18 A(10,4,12) 102.0647 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.8839 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0794 -DE/DX = 0.0 ! ! A21 A(1,11,14) 89.6037 -DE/DX = 0.0 ! ! A22 A(12,11,13) 120.651 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9024 -DE/DX = 0.0 ! ! A24 A(13,11,14) 114.2049 -DE/DX = 0.0 ! ! A25 A(4,12,11) 109.8896 -DE/DX = 0.0 ! ! A26 A(4,12,15) 90.0692 -DE/DX = 0.0 ! ! A27 A(4,12,16) 89.6159 -DE/DX = 0.0 ! ! A28 A(11,12,15) 120.6494 -DE/DX = 0.0 ! ! A29 A(11,12,16) 120.9007 -DE/DX = 0.0 ! ! A30 A(15,12,16) 114.205 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -33.4701 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 156.9715 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 170.2631 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.7047 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 59.6379 -DE/DX = 0.0 ! ! D6 D(11,1,2,7) -109.9205 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -52.0923 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 70.7706 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -175.0245 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) 69.7181 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) -167.419 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) -53.2141 -DE/DX = 0.0 ! ! D13 D(6,1,11,12) -176.9392 -DE/DX = 0.0 ! ! D14 D(6,1,11,13) -54.0764 -DE/DX = 0.0 ! ! D15 D(6,1,11,14) 60.1285 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.008 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.7544 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 169.7346 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) -0.0118 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) 33.4819 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -170.2564 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -59.6196 -DE/DX = 0.0 ! ! D23 D(8,3,4,9) -156.9553 -DE/DX = 0.0 ! ! D24 D(8,3,4,10) -0.6936 -DE/DX = 0.0 ! ! D25 D(8,3,4,12) 109.9431 -DE/DX = 0.0 ! ! D26 D(3,4,12,11) 52.0543 -DE/DX = 0.0 ! ! D27 D(3,4,12,15) -70.8037 -DE/DX = 0.0 ! ! D28 D(3,4,12,16) 174.9913 -DE/DX = 0.0 ! ! D29 D(9,4,12,11) -69.7508 -DE/DX = 0.0 ! ! D30 D(9,4,12,15) 167.3913 -DE/DX = 0.0 ! ! D31 D(9,4,12,16) 53.1862 -DE/DX = 0.0 ! ! D32 D(10,4,12,11) 176.9048 -DE/DX = 0.0 ! ! D33 D(10,4,12,15) 54.0469 -DE/DX = 0.0 ! ! D34 D(10,4,12,16) -60.1582 -DE/DX = 0.0 ! ! D35 D(1,11,12,4) 0.0208 -DE/DX = 0.0 ! ! D36 D(1,11,12,15) 102.4878 -DE/DX = 0.0 ! ! D37 D(1,11,12,16) -101.9976 -DE/DX = 0.0 ! ! D38 D(13,11,12,4) -102.456 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 0.011 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 155.5256 -DE/DX = 0.0 ! ! D41 D(14,11,12,4) 102.0206 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) -155.5124 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) 0.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C6H10|HJK114|29-Nov-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.37933238,1.41027414,0.50982449|C,-1.26004197 ,0.70583073,-0.28508632|C,-1.26040391,-0.70527539,-0.28511156|C,-0.379 94869,-1.41020445,0.50964763|H,-0.06389642,1.04018554,1.48037395|H,-0. 26538031,2.48067277,0.40107552|H,-1.84597849,1.22328615,-1.04422722|H, -1.84675059,-1.22243803,-1.0441347|H,-0.06437519,-1.04034409,1.4802438 7|H,-0.26650489,-2.48063856,0.40074762|C,1.45657154,0.69061194,-0.2541 4952|C,1.45637181,-0.69115759,-0.25389517|H,1.29290606,1.24275711,-1.1 7173005|H,1.98417068,1.24677567,0.51055094|H,1.29272002,-1.24356744,-1 .17132193|H,1.98379081,-1.24716546,0.51104471||Version=EM64W-G09RevD.0 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