Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7144. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\cyclohexene_opt_postfreeze_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine 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=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4565 -0.6907 -0.25408 H -1.29296 -1.24287 -1.17168 H -1.98413 -1.24688 0.51062 C -1.45652 0.69104 -0.25392 H -1.98389 1.24705 0.51104 H -1.29285 1.24346 -1.17133 C 1.26012 -0.70574 -0.28505 C 1.26031 0.70538 -0.28515 H 1.84627 -1.22315 -1.04406 H 1.8465 1.22252 -1.04431 C 0.37995 1.41029 0.50969 H 0.26635 2.48069 0.40071 H 0.06442 1.04042 1.48028 C 0.37941 -1.4103 0.50974 H 0.2657 -2.48073 0.40101 H 0.06402 -1.04024 1.48034 Add virtual bond connecting atoms C11 and C4 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.1149 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.3797 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2007 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6499 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.0824 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9003 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 89.609 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.893 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9033 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6525 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 109.8835 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2048 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 89.6115 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 90.0662 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.3406 calculate D2E/DX2 analytically ! ! A14 A(8,7,14) 120.7148 calculate D2E/DX2 analytically ! ! A15 A(9,7,14) 120.1405 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 118.3404 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 120.7153 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 120.1405 calculate D2E/DX2 analytically ! ! A19 A(4,11,8) 99.9219 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 102.0592 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 87.3953 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 120.9592 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 121.7661 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.3686 calculate D2E/DX2 analytically ! ! A25 A(1,14,7) 99.9235 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 102.0715 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 87.4043 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 120.9576 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 121.7624 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.365 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.5206 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0092 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -102.4696 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0184 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -155.5113 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 102.0282 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -101.9933 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 102.477 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) 0.0166 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,7) 70.7816 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -54.0692 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -167.4148 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,7) -175.0177 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 60.1316 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -53.214 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,7) -52.0834 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -176.9341 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 69.7202 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,8) 52.0566 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) 176.904 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) -69.7491 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,8) 174.9932 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -60.1594 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) 53.1874 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,8) -70.8019 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) 54.0455 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) 167.3923 calculate D2E/DX2 analytically ! ! D28 D(9,7,8,10) 0.0079 calculate D2E/DX2 analytically ! ! D29 D(9,7,8,11) 169.7556 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,10) -169.7374 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,11) 0.0103 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,1) 59.6249 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,15) 170.2664 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,16) -33.4844 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,1) -109.9365 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,15) 0.7051 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,16) 156.9543 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,4) -59.628 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,12) -170.2539 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,13) 33.4702 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,4) 109.9357 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) -0.6902 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) -156.9661 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 -1.456495 -0.690703 -0.254077 2 1 0 -1.292955 -1.242869 -1.171675 3 1 0 -1.984129 -1.246875 0.510621 4 6 0 -1.456517 0.691038 -0.253917 5 1 0 -1.983893 1.247051 0.511035 6 1 0 -1.292854 1.243458 -1.171326 7 6 0 1.260117 -0.705743 -0.285051 8 6 0 1.260308 0.705377 -0.285150 9 1 0 1.846269 -1.223154 -1.044057 10 1 0 1.846497 1.222521 -1.044312 11 6 0 0.379945 1.410290 0.509687 12 1 0 0.266349 2.480693 0.400705 13 1 0 0.064419 1.040417 1.480278 14 6 0 0.379406 -1.410304 0.509740 15 1 0 0.265699 -2.480732 0.401007 16 1 0 0.064015 -1.040242 1.480337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083337 0.000000 3 H 1.082815 1.818752 0.000000 4 C 1.381741 2.146865 2.149046 0.000000 5 H 2.149055 3.083603 2.493926 1.082787 0.000000 6 H 2.146882 2.486327 3.083596 1.083325 1.818760 7 C 2.716830 2.755501 3.383940 3.054843 3.869206 8 C 3.054672 3.331777 3.869226 2.717042 3.384104 9 H 3.437415 3.141879 4.133949 3.898313 4.815638 10 H 3.898032 3.993811 4.815540 3.437601 4.134198 11 C 2.893098 3.558767 3.556596 2.114949 2.369468 12 H 3.668063 4.332288 4.355628 2.568981 2.568586 13 H 2.884084 3.753494 3.220014 2.332969 2.275459 14 C 2.114657 2.377390 2.369179 2.892996 3.556223 15 H 2.568909 2.536737 2.568296 3.668116 4.355357 16 H 2.332878 2.985899 2.275509 2.883918 3.219500 6 7 8 9 10 6 H 0.000000 7 C 3.332046 0.000000 8 C 2.755626 1.411120 0.000000 9 H 3.994304 1.089669 2.153723 0.000000 10 H 3.141989 2.153723 1.089671 2.445675 0.000000 11 C 2.377371 2.425677 1.379749 3.391055 2.144981 12 H 2.536365 3.407523 2.147114 4.278080 2.483533 13 H 2.985702 2.755931 2.158504 3.830275 3.095564 14 C 3.558776 1.379765 2.425684 2.144994 3.391047 15 H 4.332541 2.147121 3.407543 2.483529 4.278078 16 H 3.753358 2.158505 2.755948 3.095553 3.830299 11 12 13 14 15 11 C 0.000000 12 H 1.081917 0.000000 13 H 1.085546 1.811256 0.000000 14 C 2.820594 3.894166 2.654655 0.000000 15 H 3.894216 4.961425 3.688337 1.081928 0.000000 16 H 2.654634 3.688296 2.080659 1.085576 1.811254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456496 0.690702 -0.254077 2 1 0 1.292956 1.242868 -1.171675 3 1 0 1.984130 1.246873 0.510621 4 6 0 1.456516 -0.691039 -0.253917 5 1 0 1.983892 -1.247053 0.511035 6 1 0 1.292853 -1.243459 -1.171326 7 6 0 -1.260116 0.705744 -0.285051 8 6 0 -1.260309 -0.705376 -0.285150 9 1 0 -1.846268 1.223155 -1.044057 10 1 0 -1.846498 -1.222520 -1.044312 11 6 0 -0.379946 -1.410290 0.509687 12 1 0 -0.266351 -2.480693 0.400705 13 1 0 -0.064420 -1.040417 1.480278 14 6 0 -0.379405 1.410304 0.509740 15 1 0 -0.265697 2.480732 0.401007 16 1 0 -0.064014 1.040242 1.480337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990147 3.8660996 2.4555764 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.752377755771 1.305237211218 -0.480136152070 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.443332784016 2.348679979904 -2.214145072154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.749462360281 2.356249171302 0.964933642295 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.752417227688 -1.305874865394 -0.479833795889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.749012590876 -2.356587964021 0.965715988914 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 2.443138139199 -2.349797126740 -2.213485557733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -2.381274910657 1.333662825069 -0.538668529310 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 C8 Shell 8 SP 6 bf 17 - 20 -2.381637995101 -1.332967515278 -0.538855612197 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 H9 Shell 9 S 6 bf 21 - 21 -3.488940875757 2.311428804930 -1.972982002527 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 -3.489375453948 -2.310227154766 -1.973463882691 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 -0.717994099968 -2.665061372094 0.963168638087 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 H12 Shell 12 S 6 bf 27 - 27 -0.503330398593 -4.687830066727 0.757222504673 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -0.121735809471 -1.966103178159 2.797319815131 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -0.716971246581 2.665088819145 0.963268793572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -0.502094528735 4.687904411133 0.757793201965 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.120969194784 1.965772507149 2.797431308973 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 144.0459600376 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) = 0.112860185473 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-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 -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46104 -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 -- 0.20971 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27704 0.50622 0.11923 -0.12796 -0.40901 2 1PX -0.04592 0.04486 -0.03283 -0.05737 -0.03697 3 1PY -0.06284 -0.14402 0.08519 0.08315 -0.27844 4 1PZ 0.01257 -0.00508 0.01093 0.06219 0.00324 5 2 H 1S 0.11892 0.19665 0.08201 -0.05940 -0.27197 6 3 H 1S 0.11320 0.21070 0.07928 -0.01902 -0.28971 7 4 C 1S 0.27701 0.50618 -0.11943 -0.12799 0.40902 8 1PX -0.04592 0.04484 0.03281 -0.05737 0.03693 9 1PY 0.06287 0.14404 0.08511 -0.08311 -0.27846 10 1PZ 0.01255 -0.00511 -0.01092 0.06218 -0.00315 11 5 H 1S 0.11319 0.21068 -0.07935 -0.01904 0.28972 12 6 H 1S 0.11891 0.19662 -0.08211 -0.05940 0.27198 13 7 C 1S 0.42079 -0.30394 0.28790 -0.26963 0.18317 14 1PX 0.08917 0.01587 0.08314 0.14992 -0.01602 15 1PY -0.06852 0.06946 0.20464 0.20393 0.12112 16 1PZ 0.05899 -0.01160 0.06471 0.17740 0.00873 17 8 C 1S 0.42078 -0.30404 -0.28780 -0.26962 -0.18316 18 1PX 0.08918 0.01582 -0.08308 0.14985 0.01604 19 1PY 0.06849 -0.06939 0.20469 -0.20400 0.12112 20 1PZ 0.05901 -0.01164 -0.06470 0.17738 -0.00869 21 9 H 1S 0.13873 -0.12359 0.13521 -0.18306 0.11909 22 10 H 1S 0.13873 -0.12364 -0.13517 -0.18306 -0.11909 23 11 C 1S 0.34935 -0.08942 -0.47057 0.36869 -0.04132 24 1PX -0.04146 0.11781 0.05601 0.05846 0.16474 25 1PY 0.09847 -0.03984 0.01111 -0.08497 -0.02310 26 1PZ -0.05785 0.03549 0.05757 0.12101 0.05071 27 12 H 1S 0.12145 -0.01634 -0.22680 0.21652 0.00736 28 13 H 1S 0.16152 -0.00780 -0.17525 0.23629 0.03398 29 14 C 1S 0.34937 -0.08923 0.47059 0.36868 0.04133 30 1PX -0.04150 0.11783 -0.05607 0.05848 -0.16478 31 1PY -0.09845 0.03979 0.01112 0.08494 -0.02305 32 1PZ -0.05785 0.03545 -0.05757 0.12103 -0.05065 33 15 H 1S 0.12145 -0.01626 0.22680 0.21652 -0.00735 34 16 H 1S 0.16153 -0.00773 0.17524 0.23628 -0.03394 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51235 1 1 C 1S -0.14377 0.01033 -0.00304 -0.02073 0.02209 2 1PX -0.03182 0.00563 0.20022 -0.10979 -0.11572 3 1PY -0.09364 0.09568 0.04470 0.19079 -0.56138 4 1PZ 0.04979 -0.13625 0.42618 -0.22201 -0.02981 5 2 H 1S -0.12476 0.11909 -0.24208 0.19872 -0.17009 6 3 H 1S -0.07760 -0.02115 0.28217 -0.07452 -0.25519 7 4 C 1S 0.14377 0.01036 -0.00306 -0.02074 0.02207 8 1PX 0.03184 0.00561 0.20018 -0.10982 -0.11571 9 1PY -0.09366 -0.09573 -0.04458 -0.19085 0.56139 10 1PZ -0.04962 -0.13625 0.42622 -0.22202 -0.03002 11 5 H 1S 0.07767 -0.02117 0.28216 -0.07456 -0.25524 12 6 H 1S 0.12468 0.11913 -0.24212 0.19876 -0.17005 13 7 C 1S -0.28061 0.00136 0.02507 -0.01991 -0.01975 14 1PX 0.07043 -0.13021 -0.20766 -0.18652 -0.14025 15 1PY -0.16665 0.29726 -0.03797 -0.28609 0.05528 16 1PZ 0.11740 -0.23164 -0.13232 -0.16009 -0.07078 17 8 C 1S 0.28062 0.00137 0.02503 -0.01987 -0.01980 18 1PX -0.07048 -0.13028 -0.20760 -0.18645 -0.14030 19 1PY -0.16661 -0.29720 0.03807 0.28614 -0.05522 20 1PZ -0.11742 -0.23170 -0.13227 -0.16010 -0.07090 21 9 H 1S -0.25961 0.24392 0.13832 0.04719 0.10220 22 10 H 1S 0.25962 0.24394 0.13824 0.04724 0.10224 23 11 C 1S -0.23981 0.06008 -0.00918 -0.00423 0.02876 24 1PX -0.14988 -0.01552 0.08306 0.24086 0.00977 25 1PY 0.11922 -0.34622 -0.09873 -0.04822 -0.04920 26 1PZ -0.25302 -0.15540 0.15885 0.30685 0.14780 27 12 H 1S -0.18742 0.26313 0.05771 0.03525 0.03399 28 13 H 1S -0.24393 -0.14806 0.10467 0.23686 0.10522 29 14 C 1S 0.23980 0.06010 -0.00926 -0.00420 0.02878 30 1PX 0.14991 -0.01545 0.08312 0.24089 0.00972 31 1PY 0.11914 0.34624 0.09870 0.04815 0.04891 32 1PZ 0.25305 -0.15532 0.15879 0.30683 0.14794 33 15 H 1S 0.18741 0.26313 0.05769 0.03529 0.03380 34 16 H 1S 0.24394 -0.14804 0.10460 0.23686 0.10537 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46104 -0.44022 -0.42925 1 1 C 1S -0.02234 -0.01003 0.00114 -0.00356 0.00033 2 1PX -0.00023 -0.30381 -0.11775 -0.16847 0.15858 3 1PY -0.00370 -0.03414 0.00196 0.10863 0.00100 4 1PZ -0.04554 0.18827 -0.27065 0.04933 0.37583 5 2 H 1S 0.02445 -0.09076 0.20017 0.03127 -0.27948 6 3 H 1S -0.03504 -0.02599 -0.20529 0.00884 0.28244 7 4 C 1S 0.02237 -0.01005 -0.00104 -0.00358 -0.00034 8 1PX 0.00031 -0.30263 0.12051 -0.16847 -0.15848 9 1PY -0.00336 0.03420 0.00171 -0.10861 0.00092 10 1PZ 0.04537 0.19077 0.26888 0.04928 -0.37582 11 5 H 1S 0.03488 -0.02400 0.20551 0.00882 -0.28241 12 6 H 1S -0.02448 -0.09260 -0.19931 0.03133 0.27945 13 7 C 1S -0.06367 -0.02341 -0.06549 -0.04696 -0.02028 14 1PX -0.14290 0.28577 0.24985 0.04235 0.14716 15 1PY 0.00415 -0.18503 -0.02445 0.38705 0.00543 16 1PZ -0.20127 -0.27525 0.20794 -0.19855 0.13751 17 8 C 1S 0.06367 -0.02274 0.06567 -0.04698 0.02028 18 1PX 0.14265 0.28352 -0.25253 0.04243 -0.14711 19 1PY 0.00396 0.18474 -0.02635 -0.38703 0.00534 20 1PZ 0.20142 -0.27704 -0.20548 -0.19840 -0.13756 21 9 H 1S 0.12698 -0.05576 -0.27231 0.22258 -0.16184 22 10 H 1S -0.12692 -0.05323 0.27297 0.22237 0.16191 23 11 C 1S 0.05074 0.00678 -0.05271 -0.00572 -0.01051 24 1PX -0.08751 0.31342 0.11231 0.07425 0.10593 25 1PY 0.48468 -0.04625 0.01167 0.32988 0.05692 26 1PZ 0.11774 -0.22477 0.29586 0.03728 0.23673 27 12 H 1S -0.34735 0.08465 -0.05428 -0.26966 -0.06261 28 13 H 1S 0.18672 -0.09024 0.20098 0.15842 0.18449 29 14 C 1S -0.05072 0.00728 0.05266 -0.00574 0.01051 30 1PX 0.08745 0.31243 -0.11531 0.07434 -0.10596 31 1PY 0.48470 0.04655 0.01114 -0.32991 0.05685 32 1PZ -0.11751 -0.22774 -0.29364 0.03741 -0.23671 33 15 H 1S 0.34735 0.08533 0.05334 -0.26969 0.06250 34 16 H 1S -0.18665 -0.09230 -0.20000 0.15856 -0.18446 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 0.02494 -0.07536 -0.04528 -0.07020 -0.05852 2 1PX 0.22176 0.47551 0.21340 0.48744 0.34851 3 1PY 0.02189 -0.10023 -0.04207 -0.07040 -0.05636 4 1PZ -0.11040 -0.18490 -0.09058 -0.19712 -0.14649 5 2 H 1S 0.07547 -0.02410 -0.04277 0.03124 0.00195 6 3 H 1S 0.05213 -0.01052 -0.04862 0.04302 -0.00079 7 4 C 1S -0.02618 -0.07488 -0.04542 0.07002 0.05845 8 1PX -0.21408 0.47914 0.21473 -0.48695 -0.34844 9 1PY 0.02352 0.09979 0.04223 -0.07018 -0.05626 10 1PZ 0.10744 -0.18665 -0.09108 0.19688 0.14642 11 5 H 1S -0.05223 -0.00966 -0.04847 -0.04310 0.00079 12 6 H 1S -0.07584 -0.02291 -0.04270 -0.03133 -0.00196 13 7 C 1S -0.00054 -0.00636 0.00426 -0.01677 0.05369 14 1PX -0.20378 0.34342 -0.22931 0.34332 -0.30369 15 1PY 0.03513 -0.02214 0.04738 -0.00925 0.00291 16 1PZ 0.25172 -0.29869 0.20939 -0.29224 0.29857 17 8 C 1S 0.00044 -0.00637 0.00424 0.01678 -0.05366 18 1PX 0.20943 0.34011 -0.22857 -0.34390 0.30373 19 1PY 0.03543 0.02151 -0.04732 -0.00931 0.00285 20 1PZ -0.25655 -0.29449 0.20871 0.29270 -0.29849 21 9 H 1S -0.05367 0.00710 0.03354 0.01100 -0.00098 22 10 H 1S 0.05381 0.00621 0.03357 -0.01094 0.00102 23 11 C 1S 0.05786 0.04400 0.08128 -0.01810 -0.04923 24 1PX 0.46836 0.03148 0.47987 0.03087 -0.34792 25 1PY 0.16035 0.03696 0.14468 -0.00622 -0.09817 26 1PZ -0.26400 0.04461 -0.28358 -0.02191 0.17985 27 12 H 1S -0.04139 -0.00840 -0.00707 -0.00186 -0.02129 28 13 H 1S 0.00743 0.09697 -0.01194 -0.07275 0.01734 29 14 C 1S -0.05721 0.04494 0.08130 0.01831 0.04929 30 1PX -0.46765 0.03904 0.47979 -0.02966 0.34803 31 1PY 0.15977 -0.03956 -0.14470 -0.00660 -0.09824 32 1PZ 0.26471 0.04036 -0.28365 0.02117 -0.17993 33 15 H 1S 0.04125 -0.00906 -0.00712 0.00185 0.02127 34 16 H 1S -0.00583 0.09711 -0.01214 0.07275 -0.01735 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21010 0.21630 1 1 C 1S -0.01087 0.00310 -0.20507 -0.02521 -0.01618 2 1PX 0.00024 -0.01144 0.06840 -0.17215 0.00047 3 1PY 0.02358 0.00182 0.62753 -0.02059 -0.01628 4 1PZ -0.00048 -0.00453 -0.02561 -0.39940 0.04771 5 2 H 1S -0.00328 -0.00745 -0.16626 -0.36596 0.06336 6 3 H 1S -0.00908 0.00539 -0.16603 0.41231 -0.02794 7 4 C 1S 0.01087 0.00308 0.20518 -0.02465 -0.01621 8 1PX -0.00024 -0.01141 -0.06796 -0.17217 0.00051 9 1PY 0.02358 -0.00190 0.62745 0.02201 0.01611 10 1PZ 0.00050 -0.00454 0.02641 -0.39923 0.04766 11 5 H 1S 0.00906 0.00536 0.16499 0.41254 -0.02799 12 6 H 1S 0.00329 -0.00748 0.16710 -0.36550 0.06327 13 7 C 1S -0.14344 0.07216 0.00623 0.02410 0.24200 14 1PX 0.05722 0.29675 0.00664 0.00119 0.07226 15 1PY 0.56924 0.06217 -0.03702 0.01719 0.15061 16 1PZ 0.04741 0.29518 -0.00633 0.00458 0.06967 17 8 C 1S 0.14347 0.07208 -0.00623 0.02406 0.24199 18 1PX -0.05700 0.29659 -0.00660 0.00115 0.07233 19 1PY 0.56924 -0.06235 -0.03701 -0.01726 -0.15080 20 1PZ -0.04730 0.29522 0.00635 0.00458 0.06976 21 9 H 1S -0.11074 0.31078 0.01453 -0.02075 -0.16613 22 10 H 1S 0.11076 0.31076 -0.01448 -0.02077 -0.16605 23 11 C 1S 0.03952 -0.14398 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0.00160 -0.38432 0.00012 -0.43420 28 13 H 1S 0.20152 -0.31407 -0.32133 -0.00300 -0.02481 29 14 C 1S -0.21333 -0.16697 0.39969 0.00829 -0.18667 30 1PX 0.23204 -0.01934 0.04582 -0.01075 -0.05077 31 1PY 0.03879 0.11575 0.14269 0.01535 -0.36980 32 1PZ 0.34141 -0.15121 0.14482 0.01121 0.00794 33 15 H 1S 0.14840 -0.00125 -0.38446 -0.00011 0.43433 34 16 H 1S -0.20143 0.31420 -0.32119 0.00303 0.02457 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04500 0.10649 -0.35943 -0.06466 2 1PX -0.00376 -0.16412 -0.05177 0.01037 3 1PY -0.03315 -0.00615 -0.27290 -0.01610 4 1PZ 0.00751 -0.45097 0.04896 -0.00114 5 2 H 1S 0.04558 -0.42513 0.37550 0.05656 6 3 H 1S 0.04073 0.27202 0.33046 0.05583 7 4 C 1S -0.04505 -0.10868 -0.35900 0.06489 8 1PX -0.00377 0.16384 -0.05279 -0.01035 9 1PY 0.03319 -0.00437 0.27300 -0.01627 10 1PZ 0.00741 0.45138 0.04604 0.00112 11 5 H 1S 0.04085 -0.27011 0.33237 -0.05605 12 6 H 1S 0.04557 0.42752 0.37301 -0.05680 13 7 C 1S -0.29831 -0.01259 0.01760 0.06272 14 1PX 0.06806 -0.01042 -0.03859 -0.19796 15 1PY -0.24327 0.02374 0.01491 0.05207 16 1PZ 0.12819 -0.01407 -0.02873 -0.26126 17 8 C 1S -0.29810 0.01269 0.01748 -0.06278 18 1PX 0.06808 0.01018 -0.03844 0.19801 19 1PY 0.24364 0.02365 -0.01496 0.05204 20 1PZ 0.12823 0.01390 -0.02854 0.26136 21 9 H 1S 0.39638 -0.01107 -0.05140 -0.28370 22 10 H 1S 0.39639 0.01077 -0.05115 0.28383 23 11 C 1S 0.09258 -0.00082 0.10158 -0.31176 24 1PX -0.12662 0.00478 0.04616 -0.02351 25 1PY -0.14344 -0.02436 0.01127 -0.08965 26 1PZ -0.22881 -0.01024 0.05686 -0.17367 27 12 H 1S -0.19951 -0.02461 -0.06157 0.10421 28 13 H 1S 0.17202 0.01555 -0.12822 0.38449 29 14 C 1S 0.09222 0.00151 0.10180 0.31158 30 1PX -0.12664 -0.00450 0.04617 0.02338 31 1PY 0.14299 -0.02438 -0.01126 -0.08962 32 1PZ -0.22869 0.01059 0.05690 0.17352 33 15 H 1S -0.19884 0.02413 -0.06173 -0.10415 34 16 H 1S 0.17204 -0.01636 -0.12839 -0.38422 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.01110 1.02283 3 1PY 0.05838 0.00966 1.02275 4 1PZ -0.00607 0.03903 -0.00814 1.11571 5 2 H 1S 0.55444 -0.14429 0.39644 -0.69518 0.85615 6 3 H 1S 0.55472 0.38389 0.39865 0.59512 -0.01058 7 4 C 1S 0.30559 -0.07395 -0.49433 0.03032 -0.00745 8 1PX -0.07402 0.66177 -0.05184 -0.22473 0.01685 9 1PY 0.49433 0.05174 -0.64641 -0.01999 -0.01203 10 1PZ 0.03023 -0.22471 0.02021 0.19351 0.00265 11 5 H 1S -0.00971 0.01901 0.01500 -0.01896 0.07693 12 6 H 1S -0.00745 0.01684 0.01203 0.00265 -0.02616 13 7 C 1S -0.00181 0.00221 -0.00068 0.00571 0.00072 14 1PX -0.02102 -0.00771 -0.02388 -0.00273 -0.02823 15 1PY 0.00429 -0.00048 0.00599 0.00784 0.00429 16 1PZ 0.02367 0.01323 0.02096 0.00325 0.02078 17 8 C 1S -0.00625 0.01330 -0.00012 -0.00548 0.00161 18 1PX -0.03934 0.21612 -0.02934 -0.08626 0.00248 19 1PY -0.00579 0.02318 -0.00578 -0.01108 -0.00098 20 1PZ 0.02948 -0.17246 0.02463 0.06737 -0.00104 21 9 H 1S 0.00421 -0.02530 0.00143 0.00860 0.00670 22 10 H 1S 0.00346 -0.00329 0.00007 0.00161 0.00308 23 11 C 1S -0.00427 0.03244 -0.00092 -0.01397 0.00881 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1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05071 17 8 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00957 19 1PY 0.00000 0.00000 0.00000 0.99307 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12397 24 1PX 0.00000 0.00000 0.00000 0.98520 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S 0.00000 0.86534 28 13 H 1S 0.00000 0.00000 0.85080 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98518 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08813 32 1PZ 0.00000 1.07114 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02283 3 1PY 1.02275 4 1PZ 1.11571 5 2 H 1S 0.85615 6 3 H 1S 0.86255 7 4 C 1S 1.11901 8 1PX 1.02286 9 1PY 1.02277 10 1PZ 1.11573 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10057 14 1PX 1.00954 15 1PY 0.99309 16 1PZ 1.05071 17 8 C 1S 1.10056 18 1PX 1.00957 19 1PY 0.99307 20 1PZ 1.05070 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98520 25 1PY 1.08812 26 1PZ 1.07116 27 12 H 1S 0.86534 28 13 H 1S 0.85080 29 14 C 1S 1.12398 30 1PX 0.98518 31 1PY 1.08813 32 1PZ 1.07114 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280293 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856150 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280362 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862552 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856141 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153909 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153893 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862500 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268453 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865338 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850795 0.000000 0.000000 0.000000 14 C 0.000000 4.268428 0.000000 0.000000 15 H 0.000000 0.000000 0.865342 0.000000 16 H 0.000000 0.000000 0.000000 0.850795 Mulliken charges: 1 1 C -0.280293 2 H 0.143850 3 H 0.137448 4 C -0.280362 5 H 0.137448 6 H 0.143859 7 C -0.153909 8 C -0.153893 9 H 0.137500 10 H 0.137502 11 C -0.268453 12 H 0.134662 13 H 0.149205 14 C -0.268428 15 H 0.134658 16 H 0.149205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001006 4 C 0.000944 7 C -0.016408 8 C -0.016391 11 C 0.015414 14 C 0.015435 APT charges: 1 1 C -0.280293 2 H 0.143850 3 H 0.137448 4 C -0.280362 5 H 0.137448 6 H 0.143859 7 C -0.153909 8 C -0.153893 9 H 0.137500 10 H 0.137502 11 C -0.268453 12 H 0.134662 13 H 0.149205 14 C -0.268428 15 H 0.134658 16 H 0.149205 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001006 4 C 0.000944 7 C -0.016408 8 C -0.016391 11 C 0.015414 14 C 0.015435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= 0.0002 Z= 0.1478 Tot= 0.5517 N-N= 1.440459600376D+02 E-N=-2.461419889843D+02 KE=-2.102703106195D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057649 -1.075194 2 O -0.952670 -0.971437 3 O -0.926219 -0.941260 4 O -0.805961 -0.818321 5 O -0.751840 -0.777570 6 O -0.656495 -0.680202 7 O -0.619260 -0.613086 8 O -0.588250 -0.586486 9 O -0.530476 -0.499585 10 O -0.512345 -0.489808 11 O -0.501751 -0.505157 12 O -0.462287 -0.453821 13 O -0.461044 -0.480582 14 O -0.440216 -0.447708 15 O -0.429247 -0.457712 16 O -0.327548 -0.360858 17 O -0.325332 -0.354729 18 V 0.017317 -0.260074 19 V 0.030669 -0.254565 20 V 0.098258 -0.218330 21 V 0.184945 -0.168043 22 V 0.193659 -0.188138 23 V 0.209705 -0.151705 24 V 0.210098 -0.237066 25 V 0.216295 -0.211589 26 V 0.218228 -0.178881 27 V 0.224917 -0.243708 28 V 0.229015 -0.244549 29 V 0.234959 -0.245855 30 V 0.238251 -0.189020 31 V 0.239729 -0.207079 32 V 0.244456 -0.201745 33 V 0.244618 -0.228606 34 V 0.249276 -0.209637 Total kinetic energy from orbitals=-2.102703106195D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.472 -0.003 60.151 7.646 -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 -0.000033206 -0.000002568 -0.000002960 2 1 0.000008592 0.000001052 0.000003107 3 1 0.000007356 0.000002894 -0.000000519 4 6 0.000002086 -0.000010237 -0.000002877 5 1 0.000002625 0.000001275 0.000003110 6 1 0.000002205 -0.000000480 0.000000056 7 6 -0.000004470 -0.000004914 -0.000000124 8 6 -0.000001924 0.000005314 0.000005577 9 1 -0.000002249 -0.000000009 -0.000003080 10 1 -0.000000015 -0.000000317 -0.000001190 11 6 0.000011433 -0.000000276 -0.000004834 12 1 0.000000949 0.000001410 0.000002806 13 1 -0.000006577 -0.000001798 -0.000000202 14 6 0.000027443 0.000005207 0.000015609 15 1 -0.000006909 0.000004394 -0.000003894 16 1 -0.000007340 -0.000000948 -0.000010583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033206 RMS 0.000007924 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008711 RMS 0.000003081 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 --- -0.10193 0.00172 0.00751 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02797 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05105 0.06052 Eigenvalues --- 0.06090 0.06241 0.07164 0.08991 0.10733 Eigenvalues --- 0.11016 0.12588 0.13263 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56164 Eigenvalues --- 0.56706 0.64386 Eigenvectors required to have negative eigenvalues: R4 R7 R3 R8 D5 1 0.59274 0.59259 -0.16017 0.15733 -0.15622 D1 D34 D40 R10 R12 1 0.15617 0.13976 -0.13973 -0.13638 -0.13634 RFO step: Lambda0=2.049058700D-09 Lambda=-1.36291365D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014036 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R2 2.04622 -0.00001 0.00000 -0.00003 -0.00003 2.04619 R3 2.61111 0.00000 0.00000 0.00003 0.00003 2.61114 R4 3.99612 0.00001 0.00000 0.00014 0.00014 3.99626 R5 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R6 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R7 3.99667 0.00000 0.00000 -0.00041 -0.00041 3.99626 R8 2.66663 0.00000 0.00000 -0.00002 -0.00002 2.66661 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60738 -0.00001 0.00000 0.00000 0.00000 2.60738 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.60735 -0.00001 0.00000 0.00003 0.00003 2.60738 R13 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R14 2.05138 0.00000 0.00000 0.00002 0.00002 2.05141 R15 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R16 2.05144 -0.00001 0.00000 -0.00003 -0.00003 2.05141 A1 1.99318 0.00000 0.00000 0.00007 0.00007 1.99325 A2 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A3 1.57223 0.00000 0.00000 -0.00015 -0.00015 1.57209 A4 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A5 1.56397 0.00000 0.00000 0.00003 0.00003 1.56401 A6 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91790 A7 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A8 2.10578 0.00000 0.00000 -0.00004 -0.00004 2.10574 A9 1.91783 0.00000 0.00000 0.00007 0.00007 1.91790 A10 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A11 1.56402 0.00000 0.00000 -0.00001 -0.00001 1.56401 A12 1.57195 0.00000 0.00000 0.00013 0.00013 1.57209 A13 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A14 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A15 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A16 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A17 2.10688 0.00000 0.00000 -0.00004 -0.00004 2.10684 A18 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A19 1.74397 0.00000 0.00000 0.00004 0.00004 1.74401 A20 1.78127 0.00000 0.00000 0.00007 0.00007 1.78134 A21 1.52534 -0.00001 0.00000 0.00004 0.00004 1.52537 A22 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A23 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A24 1.97866 0.00000 0.00000 -0.00004 -0.00004 1.97862 A25 1.74399 0.00001 0.00000 0.00002 0.00002 1.74401 A26 1.78148 -0.00001 0.00000 -0.00014 -0.00014 1.78134 A27 1.52549 -0.00001 0.00000 -0.00012 -0.00012 1.52537 A28 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A29 2.12515 0.00000 0.00000 0.00005 0.00005 2.12521 A30 1.97859 0.00000 0.00000 0.00002 0.00002 1.97862 D1 2.71435 0.00001 0.00000 -0.00006 -0.00006 2.71429 D2 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D3 -1.78843 0.00000 0.00000 -0.00004 -0.00004 -1.78847 D4 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D5 -2.71418 0.00000 0.00000 -0.00010 -0.00010 -2.71429 D6 1.78073 0.00000 0.00000 -0.00030 -0.00030 1.78043 D7 -1.78012 0.00000 0.00000 -0.00031 -0.00031 -1.78043 D8 1.78856 0.00000 0.00000 -0.00009 -0.00009 1.78847 D9 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D10 1.23537 0.00000 0.00000 0.00012 0.00012 1.23549 D11 -0.94368 0.00000 0.00000 0.00015 0.00015 -0.94354 D12 -2.92194 0.00000 0.00000 0.00015 0.00015 -2.92179 D13 -3.05463 0.00000 0.00000 0.00019 0.00019 -3.05445 D14 1.04949 0.00000 0.00000 0.00021 0.00021 1.04971 D15 -0.92876 0.00000 0.00000 0.00022 0.00022 -0.92854 D16 -0.90903 0.00000 0.00000 0.00020 0.00020 -0.90882 D17 -3.08808 0.00000 0.00000 0.00023 0.00023 -3.08785 D18 1.21685 0.00000 0.00000 0.00024 0.00024 1.21709 D19 0.90856 0.00000 0.00000 0.00026 0.00026 0.90882 D20 3.08756 0.00000 0.00000 0.00029 0.00029 3.08785 D21 -1.21735 0.00000 0.00000 0.00027 0.00027 -1.21709 D22 3.05421 0.00000 0.00000 0.00024 0.00024 3.05445 D23 -1.04998 0.00000 0.00000 0.00027 0.00027 -1.04971 D24 0.92830 0.00000 0.00000 0.00024 0.00024 0.92854 D25 -1.23573 0.00000 0.00000 0.00023 0.00023 -1.23549 D26 0.94327 0.00000 0.00000 0.00027 0.00027 0.94354 D27 2.92155 0.00000 0.00000 0.00024 0.00024 2.92179 D28 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D29 2.96279 0.00000 0.00000 -0.00018 -0.00018 2.96261 D30 -2.96248 0.00000 0.00000 -0.00014 -0.00014 -2.96261 D31 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D32 1.04065 0.00000 0.00000 0.00004 0.00004 1.04069 D33 2.97171 0.00000 0.00000 -0.00012 -0.00012 2.97159 D34 -0.58441 0.00001 0.00000 0.00016 0.00016 -0.58425 D35 -1.91875 0.00000 0.00000 0.00004 0.00004 -1.91871 D36 0.01231 0.00000 0.00000 -0.00012 -0.00012 0.01219 D37 2.73937 0.00001 0.00000 0.00016 0.00016 2.73953 D38 -1.04071 0.00000 0.00000 0.00002 0.00002 -1.04069 D39 -2.97149 0.00000 0.00000 -0.00010 -0.00010 -2.97159 D40 0.58417 0.00000 0.00000 0.00008 0.00008 0.58425 D41 1.91874 0.00000 0.00000 -0.00002 -0.00002 1.91871 D42 -0.01205 0.00000 0.00000 -0.00014 -0.00014 -0.01219 D43 -2.73957 0.00000 0.00000 0.00004 0.00004 -2.73953 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-5.790039D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,11) 2.1149 -DE/DX = 0.0 ! ! R8 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,14) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(8,11) 1.3797 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0855 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6499 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.0824 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9003 -DE/DX = 0.0 ! ! A5 A(3,1,14) 89.609 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.893 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9033 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6525 -DE/DX = 0.0 ! ! A9 A(1,4,11) 109.8835 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2048 -DE/DX = 0.0 ! ! A11 A(5,4,11) 89.6115 -DE/DX = 0.0 ! ! A12 A(6,4,11) 90.0662 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.3406 -DE/DX = 0.0 ! ! A14 A(8,7,14) 120.7148 -DE/DX = 0.0 ! ! A15 A(9,7,14) 120.1405 -DE/DX = 0.0 ! ! A16 A(7,8,10) 118.3404 -DE/DX = 0.0 ! ! A17 A(7,8,11) 120.7153 -DE/DX = 0.0 ! ! A18 A(10,8,11) 120.1405 -DE/DX = 0.0 ! ! A19 A(4,11,8) 99.9219 -DE/DX = 0.0 ! ! A20 A(4,11,12) 102.0592 -DE/DX = 0.0 ! ! A21 A(4,11,13) 87.3953 -DE/DX = 0.0 ! ! A22 A(8,11,12) 120.9592 -DE/DX = 0.0 ! ! A23 A(8,11,13) 121.7661 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.3686 -DE/DX = 0.0 ! ! A25 A(1,14,7) 99.9235 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.0715 -DE/DX = 0.0 ! ! A27 A(1,14,16) 87.4043 -DE/DX = 0.0 ! ! A28 A(7,14,15) 120.9576 -DE/DX = 0.0 ! ! A29 A(7,14,16) 121.7624 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.365 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5206 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0092 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.4696 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0184 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -155.5113 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 102.0282 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -101.9933 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 102.477 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) 0.0166 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) 70.7816 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -54.0692 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -167.4148 -DE/DX = 0.0 ! ! D13 D(3,1,14,7) -175.0177 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 60.1316 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -53.214 -DE/DX = 0.0 ! ! D16 D(4,1,14,7) -52.0834 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -176.9341 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 69.7202 -DE/DX = 0.0 ! ! D19 D(1,4,11,8) 52.0566 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) 176.904 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) -69.7491 -DE/DX = 0.0 ! ! D22 D(5,4,11,8) 174.9932 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -60.1594 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) 53.1874 -DE/DX = 0.0 ! ! D25 D(6,4,11,8) -70.8019 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) 54.0455 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) 167.3923 -DE/DX = 0.0 ! ! D28 D(9,7,8,10) 0.0079 -DE/DX = 0.0 ! ! D29 D(9,7,8,11) 169.7556 -DE/DX = 0.0 ! ! D30 D(14,7,8,10) -169.7374 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) 0.0103 -DE/DX = 0.0 ! ! D32 D(8,7,14,1) 59.6249 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) 170.2664 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) -33.4844 -DE/DX = 0.0 ! ! D35 D(9,7,14,1) -109.9365 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) 0.7051 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) 156.9543 -DE/DX = 0.0 ! ! D38 D(7,8,11,4) -59.628 -DE/DX = 0.0 ! ! D39 D(7,8,11,12) -170.2539 -DE/DX = 0.0 ! ! D40 D(7,8,11,13) 33.4702 -DE/DX = 0.0 ! ! D41 D(10,8,11,4) 109.9357 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) -0.6902 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) -156.9661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456495 -0.690703 -0.254077 2 1 0 -1.292955 -1.242869 -1.171675 3 1 0 -1.984129 -1.246875 0.510621 4 6 0 -1.456517 0.691038 -0.253917 5 1 0 -1.983893 1.247051 0.511035 6 1 0 -1.292854 1.243458 -1.171326 7 6 0 1.260117 -0.705743 -0.285051 8 6 0 1.260308 0.705377 -0.285150 9 1 0 1.846269 -1.223154 -1.044057 10 1 0 1.846497 1.222521 -1.044312 11 6 0 0.379945 1.410290 0.509687 12 1 0 0.266349 2.480693 0.400705 13 1 0 0.064419 1.040417 1.480278 14 6 0 0.379406 -1.410304 0.509740 15 1 0 0.265699 -2.480732 0.401007 16 1 0 0.064015 -1.040242 1.480337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083337 0.000000 3 H 1.082815 1.818752 0.000000 4 C 1.381741 2.146865 2.149046 0.000000 5 H 2.149055 3.083603 2.493926 1.082787 0.000000 6 H 2.146882 2.486327 3.083596 1.083325 1.818760 7 C 2.716830 2.755501 3.383940 3.054843 3.869206 8 C 3.054672 3.331777 3.869226 2.717042 3.384104 9 H 3.437415 3.141879 4.133949 3.898313 4.815638 10 H 3.898032 3.993811 4.815540 3.437601 4.134198 11 C 2.893098 3.558767 3.556596 2.114949 2.369468 12 H 3.668063 4.332288 4.355628 2.568981 2.568586 13 H 2.884084 3.753494 3.220014 2.332969 2.275459 14 C 2.114657 2.377390 2.369179 2.892996 3.556223 15 H 2.568909 2.536737 2.568296 3.668116 4.355357 16 H 2.332878 2.985899 2.275509 2.883918 3.219500 6 7 8 9 10 6 H 0.000000 7 C 3.332046 0.000000 8 C 2.755626 1.411120 0.000000 9 H 3.994304 1.089669 2.153723 0.000000 10 H 3.141989 2.153723 1.089671 2.445675 0.000000 11 C 2.377371 2.425677 1.379749 3.391055 2.144981 12 H 2.536365 3.407523 2.147114 4.278080 2.483533 13 H 2.985702 2.755931 2.158504 3.830275 3.095564 14 C 3.558776 1.379765 2.425684 2.144994 3.391047 15 H 4.332541 2.147121 3.407543 2.483529 4.278078 16 H 3.753358 2.158505 2.755948 3.095553 3.830299 11 12 13 14 15 11 C 0.000000 12 H 1.081917 0.000000 13 H 1.085546 1.811256 0.000000 14 C 2.820594 3.894166 2.654655 0.000000 15 H 3.894216 4.961425 3.688337 1.081928 0.000000 16 H 2.654634 3.688296 2.080659 1.085576 1.811254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456496 0.690702 -0.254077 2 1 0 1.292956 1.242868 -1.171675 3 1 0 1.984130 1.246873 0.510621 4 6 0 1.456516 -0.691039 -0.253917 5 1 0 1.983892 -1.247053 0.511035 6 1 0 1.292853 -1.243459 -1.171326 7 6 0 -1.260116 0.705744 -0.285051 8 6 0 -1.260309 -0.705376 -0.285150 9 1 0 -1.846268 1.223155 -1.044057 10 1 0 -1.846498 -1.222520 -1.044312 11 6 0 -0.379946 -1.410290 0.509687 12 1 0 -0.266351 -2.480693 0.400705 13 1 0 -0.064420 -1.040417 1.480278 14 6 0 -0.379405 1.410304 0.509740 15 1 0 -0.265697 2.480732 0.401007 16 1 0 -0.064014 1.040242 1.480337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990147 3.8660996 2.4555764 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C6H10|ZWL115|25-Jan-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.456495,-0.690 703,-0.254077|H,-1.292955,-1.242869,-1.171675|H,-1.984129,-1.246875,0. 510621|C,-1.456517,0.691038,-0.253917|H,-1.983893,1.247051,0.511035|H, -1.292854,1.243458,-1.171326|C,1.260117,-0.705743,-0.285051|C,1.260308 ,0.705377,-0.28515|H,1.846269,-1.223154,-1.044057|H,1.846497,1.222521, -1.044312|C,0.379945,1.41029,0.509687|H,0.266349,2.480693,0.400705|H,0 .064419,1.040417,1.480278|C,0.379406,-1.410304,0.50974|H,0.265699,-2.4 80732,0.401007|H,0.064015,-1.040242,1.480337||Version=EM64W-G09RevD.01 |State=1-A|HF=0.1128602|RMSD=3.053e-009|RMSF=7.924e-006|Dipole=-0.2091 022,-0.0000749,0.0581592|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 13:19:45 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\cyclohexene_opt_postfreeze_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.456495,-0.690703,-0.254077 H,0,-1.292955,-1.242869,-1.171675 H,0,-1.984129,-1.246875,0.510621 C,0,-1.456517,0.691038,-0.253917 H,0,-1.983893,1.247051,0.511035 H,0,-1.292854,1.243458,-1.171326 C,0,1.260117,-0.705743,-0.285051 C,0,1.260308,0.705377,-0.28515 H,0,1.846269,-1.223154,-1.044057 H,0,1.846497,1.222521,-1.044312 C,0,0.379945,1.41029,0.509687 H,0,0.266349,2.480693,0.400705 H,0,0.064419,1.040417,1.480278 C,0,0.379406,-1.410304,0.50974 H,0,0.265699,-2.480732,0.401007 H,0,0.064015,-1.040242,1.480337 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.1149 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.3797 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2007 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6499 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.0824 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9003 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 89.609 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.893 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9033 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6525 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 109.8835 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2048 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 89.6115 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 90.0662 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.3406 calculate D2E/DX2 analytically ! ! A14 A(8,7,14) 120.7148 calculate D2E/DX2 analytically ! ! A15 A(9,7,14) 120.1405 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 118.3404 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 120.7153 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 120.1405 calculate D2E/DX2 analytically ! ! A19 A(4,11,8) 99.9219 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 102.0592 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 87.3953 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 120.9592 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 121.7661 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.3686 calculate D2E/DX2 analytically ! ! A25 A(1,14,7) 99.9235 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 102.0715 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 87.4043 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 120.9576 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 121.7624 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.365 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.5206 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0092 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -102.4696 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0184 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -155.5113 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 102.0282 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -101.9933 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 102.477 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) 0.0166 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,7) 70.7816 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -54.0692 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -167.4148 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,7) -175.0177 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 60.1316 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -53.214 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,7) -52.0834 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -176.9341 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 69.7202 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,8) 52.0566 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) 176.904 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) -69.7491 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,8) 174.9932 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -60.1594 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) 53.1874 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,8) -70.8019 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) 54.0455 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) 167.3923 calculate D2E/DX2 analytically ! ! D28 D(9,7,8,10) 0.0079 calculate D2E/DX2 analytically ! ! D29 D(9,7,8,11) 169.7556 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,10) -169.7374 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,11) 0.0103 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,1) 59.6249 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,15) 170.2664 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,16) -33.4844 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,1) -109.9365 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,15) 0.7051 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,16) 156.9543 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,4) -59.628 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,12) -170.2539 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,13) 33.4702 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,4) 109.9357 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) -0.6902 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) -156.9661 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 -1.456495 -0.690703 -0.254077 2 1 0 -1.292955 -1.242869 -1.171675 3 1 0 -1.984129 -1.246875 0.510621 4 6 0 -1.456517 0.691038 -0.253917 5 1 0 -1.983893 1.247051 0.511035 6 1 0 -1.292854 1.243458 -1.171326 7 6 0 1.260117 -0.705743 -0.285051 8 6 0 1.260308 0.705377 -0.285150 9 1 0 1.846269 -1.223154 -1.044057 10 1 0 1.846497 1.222521 -1.044312 11 6 0 0.379945 1.410290 0.509687 12 1 0 0.266349 2.480693 0.400705 13 1 0 0.064419 1.040417 1.480278 14 6 0 0.379406 -1.410304 0.509740 15 1 0 0.265699 -2.480732 0.401007 16 1 0 0.064015 -1.040242 1.480337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083337 0.000000 3 H 1.082815 1.818752 0.000000 4 C 1.381741 2.146865 2.149046 0.000000 5 H 2.149055 3.083603 2.493926 1.082787 0.000000 6 H 2.146882 2.486327 3.083596 1.083325 1.818760 7 C 2.716830 2.755501 3.383940 3.054843 3.869206 8 C 3.054672 3.331777 3.869226 2.717042 3.384104 9 H 3.437415 3.141879 4.133949 3.898313 4.815638 10 H 3.898032 3.993811 4.815540 3.437601 4.134198 11 C 2.893098 3.558767 3.556596 2.114949 2.369468 12 H 3.668063 4.332288 4.355628 2.568981 2.568586 13 H 2.884084 3.753494 3.220014 2.332969 2.275459 14 C 2.114657 2.377390 2.369179 2.892996 3.556223 15 H 2.568909 2.536737 2.568296 3.668116 4.355357 16 H 2.332878 2.985899 2.275509 2.883918 3.219500 6 7 8 9 10 6 H 0.000000 7 C 3.332046 0.000000 8 C 2.755626 1.411120 0.000000 9 H 3.994304 1.089669 2.153723 0.000000 10 H 3.141989 2.153723 1.089671 2.445675 0.000000 11 C 2.377371 2.425677 1.379749 3.391055 2.144981 12 H 2.536365 3.407523 2.147114 4.278080 2.483533 13 H 2.985702 2.755931 2.158504 3.830275 3.095564 14 C 3.558776 1.379765 2.425684 2.144994 3.391047 15 H 4.332541 2.147121 3.407543 2.483529 4.278078 16 H 3.753358 2.158505 2.755948 3.095553 3.830299 11 12 13 14 15 11 C 0.000000 12 H 1.081917 0.000000 13 H 1.085546 1.811256 0.000000 14 C 2.820594 3.894166 2.654655 0.000000 15 H 3.894216 4.961425 3.688337 1.081928 0.000000 16 H 2.654634 3.688296 2.080659 1.085576 1.811254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456496 0.690702 -0.254077 2 1 0 1.292956 1.242868 -1.171675 3 1 0 1.984130 1.246873 0.510621 4 6 0 1.456516 -0.691039 -0.253917 5 1 0 1.983892 -1.247053 0.511035 6 1 0 1.292853 -1.243459 -1.171326 7 6 0 -1.260116 0.705744 -0.285051 8 6 0 -1.260309 -0.705376 -0.285150 9 1 0 -1.846268 1.223155 -1.044057 10 1 0 -1.846498 -1.222520 -1.044312 11 6 0 -0.379946 -1.410290 0.509687 12 1 0 -0.266351 -2.480693 0.400705 13 1 0 -0.064420 -1.040417 1.480278 14 6 0 -0.379405 1.410304 0.509740 15 1 0 -0.265697 2.480732 0.401007 16 1 0 -0.064014 1.040242 1.480337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990147 3.8660996 2.4555764 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.752377755771 1.305237211218 -0.480136152070 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.443332784016 2.348679979904 -2.214145072154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.749462360281 2.356249171302 0.964933642295 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.752417227688 -1.305874865394 -0.479833795889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.749012590876 -2.356587964021 0.965715988914 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 2.443138139199 -2.349797126740 -2.213485557733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -2.381274910657 1.333662825069 -0.538668529310 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 C8 Shell 8 SP 6 bf 17 - 20 -2.381637995101 -1.332967515278 -0.538855612197 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 H9 Shell 9 S 6 bf 21 - 21 -3.488940875757 2.311428804930 -1.972982002527 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 -3.489375453948 -2.310227154766 -1.973463882691 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 -0.717994099968 -2.665061372094 0.963168638087 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 H12 Shell 12 S 6 bf 27 - 27 -0.503330398593 -4.687830066727 0.757222504673 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -0.121735809471 -1.966103178159 2.797319815131 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -0.716971246581 2.665088819145 0.963268793572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -0.502094528735 4.687904411133 0.757793201965 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.120969194784 1.965772507149 2.797431308973 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 144.0459600376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Transition_state\cyclohexene_opt_postfreeze_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860185472 A.U. after 2 cycles NFock= 1 Conv=0.68D-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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.92D-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=3.98D-08 Max=2.11D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.87D-09 Max=7.82D-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 -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46104 -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 -- 0.20971 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27704 0.50622 0.11923 -0.12796 -0.40901 2 1PX -0.04592 0.04486 -0.03283 -0.05737 -0.03697 3 1PY -0.06284 -0.14402 0.08519 0.08315 -0.27844 4 1PZ 0.01257 -0.00508 0.01093 0.06219 0.00324 5 2 H 1S 0.11892 0.19665 0.08201 -0.05940 -0.27197 6 3 H 1S 0.11320 0.21070 0.07928 -0.01902 -0.28971 7 4 C 1S 0.27701 0.50618 -0.11943 -0.12799 0.40902 8 1PX -0.04592 0.04484 0.03281 -0.05737 0.03693 9 1PY 0.06287 0.14404 0.08511 -0.08311 -0.27846 10 1PZ 0.01255 -0.00511 -0.01092 0.06218 -0.00315 11 5 H 1S 0.11319 0.21068 -0.07935 -0.01904 0.28972 12 6 H 1S 0.11891 0.19662 -0.08211 -0.05940 0.27198 13 7 C 1S 0.42079 -0.30394 0.28790 -0.26963 0.18317 14 1PX 0.08917 0.01587 0.08314 0.14992 -0.01602 15 1PY -0.06852 0.06946 0.20464 0.20393 0.12112 16 1PZ 0.05899 -0.01160 0.06471 0.17740 0.00873 17 8 C 1S 0.42078 -0.30404 -0.28780 -0.26962 -0.18316 18 1PX 0.08918 0.01582 -0.08308 0.14985 0.01604 19 1PY 0.06849 -0.06939 0.20469 -0.20400 0.12112 20 1PZ 0.05901 -0.01164 -0.06470 0.17738 -0.00869 21 9 H 1S 0.13873 -0.12359 0.13521 -0.18306 0.11909 22 10 H 1S 0.13873 -0.12364 -0.13517 -0.18306 -0.11909 23 11 C 1S 0.34935 -0.08942 -0.47057 0.36869 -0.04132 24 1PX -0.04146 0.11781 0.05601 0.05846 0.16474 25 1PY 0.09847 -0.03984 0.01111 -0.08497 -0.02310 26 1PZ -0.05785 0.03549 0.05757 0.12101 0.05071 27 12 H 1S 0.12145 -0.01634 -0.22680 0.21652 0.00736 28 13 H 1S 0.16152 -0.00780 -0.17525 0.23629 0.03398 29 14 C 1S 0.34937 -0.08923 0.47059 0.36868 0.04133 30 1PX -0.04150 0.11783 -0.05607 0.05848 -0.16478 31 1PY -0.09845 0.03979 0.01112 0.08494 -0.02305 32 1PZ -0.05785 0.03545 -0.05757 0.12103 -0.05065 33 15 H 1S 0.12145 -0.01626 0.22680 0.21652 -0.00735 34 16 H 1S 0.16153 -0.00773 0.17524 0.23628 -0.03394 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51235 1 1 C 1S -0.14377 0.01033 -0.00304 -0.02073 0.02209 2 1PX -0.03182 0.00563 0.20022 -0.10979 -0.11572 3 1PY -0.09364 0.09568 0.04470 0.19079 -0.56138 4 1PZ 0.04979 -0.13625 0.42618 -0.22201 -0.02981 5 2 H 1S -0.12476 0.11909 -0.24208 0.19872 -0.17009 6 3 H 1S -0.07760 -0.02115 0.28217 -0.07452 -0.25519 7 4 C 1S 0.14377 0.01036 -0.00306 -0.02074 0.02207 8 1PX 0.03184 0.00561 0.20018 -0.10982 -0.11571 9 1PY -0.09366 -0.09573 -0.04458 -0.19085 0.56139 10 1PZ -0.04962 -0.13625 0.42622 -0.22202 -0.03002 11 5 H 1S 0.07767 -0.02117 0.28216 -0.07456 -0.25524 12 6 H 1S 0.12468 0.11913 -0.24212 0.19876 -0.17005 13 7 C 1S -0.28061 0.00136 0.02507 -0.01991 -0.01975 14 1PX 0.07043 -0.13021 -0.20766 -0.18652 -0.14025 15 1PY -0.16665 0.29726 -0.03797 -0.28609 0.05528 16 1PZ 0.11740 -0.23164 -0.13232 -0.16009 -0.07078 17 8 C 1S 0.28062 0.00137 0.02503 -0.01987 -0.01980 18 1PX -0.07048 -0.13028 -0.20760 -0.18645 -0.14030 19 1PY -0.16661 -0.29720 0.03807 0.28614 -0.05522 20 1PZ -0.11742 -0.23170 -0.13227 -0.16010 -0.07090 21 9 H 1S -0.25961 0.24392 0.13832 0.04719 0.10220 22 10 H 1S 0.25962 0.24394 0.13824 0.04724 0.10224 23 11 C 1S -0.23981 0.06008 -0.00918 -0.00423 0.02876 24 1PX -0.14988 -0.01552 0.08306 0.24086 0.00977 25 1PY 0.11922 -0.34622 -0.09873 -0.04822 -0.04920 26 1PZ -0.25302 -0.15540 0.15885 0.30685 0.14780 27 12 H 1S -0.18742 0.26313 0.05771 0.03525 0.03399 28 13 H 1S -0.24393 -0.14806 0.10467 0.23686 0.10522 29 14 C 1S 0.23980 0.06010 -0.00926 -0.00420 0.02878 30 1PX 0.14991 -0.01545 0.08312 0.24089 0.00972 31 1PY 0.11914 0.34624 0.09870 0.04815 0.04891 32 1PZ 0.25305 -0.15532 0.15879 0.30683 0.14794 33 15 H 1S 0.18741 0.26313 0.05769 0.03529 0.03380 34 16 H 1S 0.24394 -0.14804 0.10460 0.23686 0.10537 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46104 -0.44022 -0.42925 1 1 C 1S -0.02234 -0.01003 0.00114 -0.00356 0.00033 2 1PX -0.00023 -0.30381 -0.11775 -0.16847 0.15858 3 1PY -0.00370 -0.03414 0.00196 0.10863 0.00100 4 1PZ -0.04554 0.18827 -0.27065 0.04933 0.37583 5 2 H 1S 0.02445 -0.09076 0.20017 0.03127 -0.27948 6 3 H 1S -0.03504 -0.02599 -0.20529 0.00884 0.28244 7 4 C 1S 0.02237 -0.01005 -0.00104 -0.00358 -0.00034 8 1PX 0.00031 -0.30263 0.12051 -0.16847 -0.15848 9 1PY -0.00336 0.03420 0.00171 -0.10861 0.00092 10 1PZ 0.04537 0.19077 0.26888 0.04928 -0.37582 11 5 H 1S 0.03488 -0.02400 0.20551 0.00882 -0.28241 12 6 H 1S -0.02448 -0.09260 -0.19931 0.03133 0.27945 13 7 C 1S -0.06367 -0.02341 -0.06549 -0.04696 -0.02028 14 1PX -0.14290 0.28577 0.24985 0.04235 0.14716 15 1PY 0.00415 -0.18503 -0.02445 0.38705 0.00543 16 1PZ -0.20127 -0.27525 0.20794 -0.19855 0.13751 17 8 C 1S 0.06367 -0.02274 0.06567 -0.04698 0.02028 18 1PX 0.14265 0.28352 -0.25253 0.04243 -0.14711 19 1PY 0.00396 0.18474 -0.02635 -0.38703 0.00534 20 1PZ 0.20142 -0.27704 -0.20548 -0.19840 -0.13756 21 9 H 1S 0.12698 -0.05576 -0.27231 0.22258 -0.16184 22 10 H 1S -0.12692 -0.05323 0.27297 0.22237 0.16191 23 11 C 1S 0.05074 0.00678 -0.05271 -0.00572 -0.01051 24 1PX -0.08751 0.31342 0.11231 0.07425 0.10593 25 1PY 0.48468 -0.04625 0.01167 0.32988 0.05692 26 1PZ 0.11774 -0.22477 0.29586 0.03728 0.23673 27 12 H 1S -0.34735 0.08465 -0.05428 -0.26966 -0.06261 28 13 H 1S 0.18672 -0.09024 0.20098 0.15842 0.18449 29 14 C 1S -0.05072 0.00728 0.05266 -0.00574 0.01051 30 1PX 0.08745 0.31243 -0.11531 0.07434 -0.10596 31 1PY 0.48470 0.04655 0.01114 -0.32991 0.05685 32 1PZ -0.11751 -0.22774 -0.29364 0.03741 -0.23671 33 15 H 1S 0.34735 0.08533 0.05334 -0.26969 0.06250 34 16 H 1S -0.18665 -0.09230 -0.20000 0.15856 -0.18446 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 0.02494 -0.07536 -0.04528 -0.07020 -0.05852 2 1PX 0.22176 0.47551 0.21340 0.48744 0.34851 3 1PY 0.02189 -0.10023 -0.04207 -0.07040 -0.05636 4 1PZ -0.11040 -0.18490 -0.09058 -0.19712 -0.14649 5 2 H 1S 0.07547 -0.02410 -0.04277 0.03124 0.00195 6 3 H 1S 0.05213 -0.01052 -0.04862 0.04302 -0.00079 7 4 C 1S -0.02618 -0.07488 -0.04542 0.07002 0.05845 8 1PX -0.21408 0.47914 0.21473 -0.48695 -0.34844 9 1PY 0.02352 0.09979 0.04223 -0.07018 -0.05626 10 1PZ 0.10744 -0.18665 -0.09108 0.19688 0.14642 11 5 H 1S -0.05223 -0.00966 -0.04847 -0.04310 0.00079 12 6 H 1S -0.07584 -0.02291 -0.04270 -0.03133 -0.00196 13 7 C 1S -0.00054 -0.00636 0.00426 -0.01677 0.05369 14 1PX -0.20378 0.34342 -0.22931 0.34332 -0.30369 15 1PY 0.03513 -0.02214 0.04738 -0.00925 0.00291 16 1PZ 0.25172 -0.29869 0.20939 -0.29224 0.29857 17 8 C 1S 0.00044 -0.00637 0.00424 0.01678 -0.05366 18 1PX 0.20943 0.34011 -0.22857 -0.34390 0.30373 19 1PY 0.03543 0.02151 -0.04732 -0.00931 0.00285 20 1PZ -0.25655 -0.29449 0.20871 0.29270 -0.29849 21 9 H 1S -0.05367 0.00710 0.03354 0.01100 -0.00098 22 10 H 1S 0.05381 0.00621 0.03357 -0.01094 0.00102 23 11 C 1S 0.05786 0.04400 0.08128 -0.01810 -0.04923 24 1PX 0.46836 0.03148 0.47987 0.03087 -0.34792 25 1PY 0.16035 0.03696 0.14468 -0.00622 -0.09817 26 1PZ -0.26400 0.04461 -0.28358 -0.02191 0.17985 27 12 H 1S -0.04139 -0.00840 -0.00707 -0.00186 -0.02129 28 13 H 1S 0.00743 0.09697 -0.01194 -0.07275 0.01734 29 14 C 1S -0.05721 0.04494 0.08130 0.01831 0.04929 30 1PX -0.46765 0.03904 0.47979 -0.02966 0.34803 31 1PY 0.15977 -0.03956 -0.14470 -0.00660 -0.09824 32 1PZ 0.26471 0.04036 -0.28365 0.02117 -0.17993 33 15 H 1S 0.04125 -0.00906 -0.00712 0.00185 0.02127 34 16 H 1S -0.00583 0.09711 -0.01214 0.07275 -0.01735 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21010 0.21630 1 1 C 1S -0.01087 0.00310 -0.20507 -0.02521 -0.01618 2 1PX 0.00024 -0.01144 0.06840 -0.17215 0.00047 3 1PY 0.02358 0.00182 0.62753 -0.02059 -0.01628 4 1PZ -0.00048 -0.00453 -0.02561 -0.39940 0.04771 5 2 H 1S -0.00328 -0.00745 -0.16626 -0.36596 0.06336 6 3 H 1S -0.00908 0.00539 -0.16603 0.41231 -0.02794 7 4 C 1S 0.01087 0.00308 0.20518 -0.02465 -0.01621 8 1PX -0.00024 -0.01141 -0.06796 -0.17217 0.00051 9 1PY 0.02358 -0.00190 0.62745 0.02201 0.01611 10 1PZ 0.00050 -0.00454 0.02641 -0.39923 0.04766 11 5 H 1S 0.00906 0.00536 0.16499 0.41254 -0.02799 12 6 H 1S 0.00329 -0.00748 0.16710 -0.36550 0.06327 13 7 C 1S -0.14344 0.07216 0.00623 0.02410 0.24200 14 1PX 0.05722 0.29675 0.00664 0.00119 0.07226 15 1PY 0.56924 0.06217 -0.03702 0.01719 0.15061 16 1PZ 0.04741 0.29518 -0.00633 0.00458 0.06967 17 8 C 1S 0.14347 0.07208 -0.00623 0.02406 0.24199 18 1PX -0.05700 0.29659 -0.00660 0.00115 0.07233 19 1PY 0.56924 -0.06235 -0.03701 -0.01726 -0.15080 20 1PZ -0.04730 0.29522 0.00635 0.00458 0.06976 21 9 H 1S -0.11074 0.31078 0.01453 -0.02075 -0.16613 22 10 H 1S 0.11076 0.31076 -0.01448 -0.02077 -0.16605 23 11 C 1S 0.03952 -0.14398 -0.02919 -0.01868 -0.14534 24 1PX -0.12996 0.22014 0.00108 0.00918 0.10939 25 1PY 0.22588 -0.08933 0.00191 -0.03996 -0.40398 26 1PZ -0.02696 0.31187 -0.00548 -0.01831 -0.07978 27 12 H 1S 0.24690 0.04554 0.02655 -0.02820 -0.29822 28 13 H 1S -0.07519 -0.20586 0.01952 0.03863 0.28588 29 14 C 1S -0.03954 -0.14402 0.02923 -0.01864 -0.14532 30 1PX 0.13005 0.22022 -0.00106 0.00921 0.10938 31 1PY 0.22591 0.08920 0.00197 0.03997 0.40406 32 1PZ 0.02703 0.31195 0.00556 -0.01828 -0.07998 33 15 H 1S -0.24694 0.04561 -0.02663 -0.02826 -0.29833 34 16 H 1S 0.07519 -0.20594 -0.01958 0.03860 0.28614 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.00714 -0.08895 0.09912 0.47093 -0.02674 2 1PX -0.01918 -0.03849 0.02250 0.13202 0.00498 3 1PY 0.00766 0.02377 0.06784 -0.03104 0.04033 4 1PZ 0.00278 -0.01450 -0.01956 0.06226 0.02912 5 2 H 1S 0.00443 0.03596 -0.10341 -0.25318 0.01879 6 3 H 1S 0.00309 0.07162 -0.07815 -0.40779 -0.02329 7 4 C 1S 0.00712 0.08890 0.09923 -0.47070 0.02689 8 1PX 0.01919 0.03847 0.02249 -0.13195 -0.00495 9 1PY 0.00767 0.02381 -0.06795 -0.03122 0.04020 10 1PZ -0.00273 0.01453 -0.01958 -0.06240 -0.02915 11 5 H 1S -0.00312 -0.07159 -0.07824 0.40765 0.02314 12 6 H 1S -0.00436 -0.03588 -0.10357 0.25285 -0.01894 13 7 C 1S 0.35229 0.34023 -0.00616 0.07374 -0.15113 14 1PX 0.24864 -0.13159 -0.05839 -0.04252 -0.07863 15 1PY 0.03124 -0.05532 -0.03324 0.00479 0.28465 16 1PZ 0.17390 -0.15560 -0.08062 -0.07036 -0.10169 17 8 C 1S -0.35213 -0.34039 -0.00642 -0.07371 0.15160 18 1PX -0.24867 0.13160 -0.05824 0.04253 0.07860 19 1PY 0.03122 -0.05528 0.03314 0.00475 0.28425 20 1PZ -0.17400 0.15567 -0.08047 0.07036 0.10156 21 9 H 1S -0.04833 -0.39969 -0.05193 -0.11420 -0.11057 22 10 H 1S 0.04808 0.39990 -0.05163 0.11418 0.10998 23 11 C 1S 0.21331 0.16678 0.39968 -0.00834 0.18660 24 1PX -0.23194 0.01928 0.04586 0.01074 0.05092 25 1PY 0.03877 0.11596 -0.14255 0.01533 -0.36972 26 1PZ -0.34148 0.15111 0.14484 -0.01119 -0.00768 27 12 H 1S -0.14853 0.00160 -0.38432 0.00012 -0.43420 28 13 H 1S 0.20152 -0.31407 -0.32133 -0.00300 -0.02481 29 14 C 1S -0.21333 -0.16697 0.39969 0.00829 -0.18667 30 1PX 0.23204 -0.01934 0.04582 -0.01075 -0.05077 31 1PY 0.03879 0.11575 0.14269 0.01535 -0.36980 32 1PZ 0.34141 -0.15121 0.14482 0.01121 0.00794 33 15 H 1S 0.14840 -0.00125 -0.38446 -0.00011 0.43433 34 16 H 1S -0.20143 0.31420 -0.32119 0.00303 0.02457 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04500 0.10649 -0.35943 -0.06466 2 1PX -0.00376 -0.16412 -0.05177 0.01037 3 1PY -0.03315 -0.00615 -0.27290 -0.01610 4 1PZ 0.00751 -0.45097 0.04896 -0.00114 5 2 H 1S 0.04558 -0.42512 0.37550 0.05656 6 3 H 1S 0.04073 0.27202 0.33046 0.05583 7 4 C 1S -0.04505 -0.10868 -0.35900 0.06489 8 1PX -0.00377 0.16384 -0.05279 -0.01035 9 1PY 0.03319 -0.00437 0.27300 -0.01627 10 1PZ 0.00741 0.45138 0.04604 0.00112 11 5 H 1S 0.04085 -0.27011 0.33237 -0.05605 12 6 H 1S 0.04557 0.42752 0.37301 -0.05680 13 7 C 1S -0.29831 -0.01259 0.01760 0.06272 14 1PX 0.06806 -0.01042 -0.03859 -0.19796 15 1PY -0.24327 0.02374 0.01491 0.05207 16 1PZ 0.12819 -0.01407 -0.02873 -0.26126 17 8 C 1S -0.29810 0.01269 0.01748 -0.06278 18 1PX 0.06808 0.01018 -0.03844 0.19801 19 1PY 0.24364 0.02365 -0.01496 0.05204 20 1PZ 0.12823 0.01390 -0.02854 0.26136 21 9 H 1S 0.39638 -0.01108 -0.05140 -0.28370 22 10 H 1S 0.39639 0.01077 -0.05115 0.28383 23 11 C 1S 0.09258 -0.00082 0.10158 -0.31176 24 1PX -0.12662 0.00478 0.04616 -0.02351 25 1PY -0.14344 -0.02436 0.01127 -0.08965 26 1PZ -0.22881 -0.01024 0.05686 -0.17367 27 12 H 1S -0.19951 -0.02461 -0.06157 0.10421 28 13 H 1S 0.17202 0.01555 -0.12822 0.38449 29 14 C 1S 0.09222 0.00151 0.10180 0.31158 30 1PX -0.12664 -0.00450 0.04617 0.02338 31 1PY 0.14299 -0.02438 -0.01126 -0.08962 32 1PZ -0.22869 0.01059 0.05690 0.17352 33 15 H 1S -0.19884 0.02413 -0.06173 -0.10415 34 16 H 1S 0.17204 -0.01636 -0.12839 -0.38422 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.01110 1.02283 3 1PY 0.05838 0.00966 1.02275 4 1PZ -0.00607 0.03903 -0.00814 1.11571 5 2 H 1S 0.55444 -0.14429 0.39644 -0.69518 0.85615 6 3 H 1S 0.55472 0.38389 0.39865 0.59512 -0.01058 7 4 C 1S 0.30559 -0.07395 -0.49433 0.03032 -0.00745 8 1PX -0.07402 0.66177 -0.05184 -0.22473 0.01685 9 1PY 0.49433 0.05174 -0.64641 -0.01999 -0.01203 10 1PZ 0.03023 -0.22471 0.02021 0.19351 0.00265 11 5 H 1S -0.00971 0.01901 0.01500 -0.01896 0.07693 12 6 H 1S -0.00745 0.01684 0.01203 0.00265 -0.02616 13 7 C 1S -0.00181 0.00221 -0.00068 0.00571 0.00072 14 1PX -0.02102 -0.00771 -0.02388 -0.00273 -0.02823 15 1PY 0.00429 -0.00048 0.00599 0.00784 0.00429 16 1PZ 0.02367 0.01323 0.02096 0.00325 0.02078 17 8 C 1S -0.00625 0.01330 -0.00012 -0.00548 0.00161 18 1PX -0.03934 0.21612 -0.02934 -0.08626 0.00248 19 1PY -0.00579 0.02318 -0.00578 -0.01108 -0.00098 20 1PZ 0.02948 -0.17246 0.02463 0.06737 -0.00104 21 9 H 1S 0.00421 -0.02530 0.00143 0.00860 0.00670 22 10 H 1S 0.00346 -0.00329 0.00007 0.00161 0.00308 23 11 C 1S -0.00427 0.03244 -0.00092 -0.01397 0.00881 24 1PX 0.00869 0.00867 0.02249 -0.00303 0.03340 25 1PY -0.00408 0.00737 0.01017 -0.00281 0.01340 26 1PZ -0.01254 0.01816 -0.01455 -0.00979 -0.01841 27 12 H 1S 0.00903 0.00543 -0.01366 -0.00214 -0.00232 28 13 H 1S -0.00851 0.05381 -0.00734 -0.01923 0.00253 29 14 C 1S 0.01375 -0.13455 0.01946 0.04806 0.00666 30 1PX 0.10902 -0.39969 0.08583 0.17379 0.01387 31 1PY -0.04827 0.14908 -0.01735 -0.05799 -0.00271 32 1PZ -0.06671 0.22194 -0.04994 -0.09425 -0.01078 33 15 H 1S -0.00498 0.00257 0.00106 -0.00025 0.00618 34 16 H 1S 0.00530 -0.02223 -0.00135 0.01234 0.00106 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00971 1.11901 8 1PX 0.01904 0.01112 1.02286 9 1PY -0.01500 -0.05838 -0.00963 1.02277 10 1PZ -0.01896 -0.00606 0.03900 0.00815 1.11573 11 5 H 1S -0.02606 0.55474 0.38372 -0.39853 0.59529 12 6 H 1S 0.07692 0.55445 -0.14435 -0.39663 -0.69505 13 7 C 1S 0.00801 -0.00625 0.01331 0.00012 -0.00548 14 1PX -0.03163 -0.03931 0.21621 0.02930 -0.08628 15 1PY 0.00795 0.00579 -0.02323 -0.00578 0.01110 16 1PZ 0.03354 0.02947 -0.17258 -0.02461 0.06741 17 8 C 1S 0.00204 -0.00181 0.00221 0.00068 0.00571 18 1PX 0.00865 -0.02102 -0.00768 0.02389 -0.00273 19 1PY 0.00212 -0.00429 0.00049 0.00598 -0.00784 20 1PZ -0.00719 0.02366 0.01320 -0.02095 0.00324 21 9 H 1S 0.00015 0.00346 -0.00330 -0.00007 0.00160 22 10 H 1S 0.00247 0.00421 -0.02531 -0.00142 0.00860 23 11 C 1S 0.00897 0.01370 -0.13446 -0.01940 0.04800 24 1PX 0.03441 0.10894 -0.39976 -0.08574 0.17375 25 1PY 0.01418 0.04822 -0.14901 -0.01732 0.05792 26 1PZ -0.02080 -0.06664 0.22189 0.04986 -0.09421 27 12 H 1S -0.00197 -0.00497 0.00256 -0.00106 -0.00024 28 13 H 1S 0.00585 0.00531 -0.02224 0.00135 0.01235 29 14 C 1S -0.00043 -0.00427 0.03245 0.00091 -0.01398 30 1PX 0.02491 0.00868 0.00865 -0.02250 -0.00304 31 1PY -0.00040 0.00408 -0.00738 0.01018 0.00282 32 1PZ -0.01253 -0.01254 0.01817 0.01455 -0.00979 33 15 H 1S 0.00681 0.00903 0.00544 0.01367 -0.00214 34 16 H 1S 0.00608 -0.00851 0.05384 0.00734 -0.01924 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S 0.00203 0.00161 1.10057 14 1PX 0.00865 0.00247 -0.05278 1.00954 15 1PY -0.00212 0.00098 0.02900 -0.02693 0.99309 16 1PZ -0.00719 -0.00103 -0.03460 0.00523 -0.02304 17 8 C 1S 0.00801 0.00072 0.28490 -0.01664 -0.48756 18 1PX -0.03160 -0.02823 -0.01652 0.36976 0.01347 19 1PY -0.00794 -0.00429 0.48756 -0.01371 -0.64804 20 1PZ 0.03350 0.02078 0.03093 -0.24237 -0.01657 21 9 H 1S 0.00247 0.00308 0.56720 -0.42547 0.38015 22 10 H 1S 0.00015 0.00669 -0.01954 0.00766 0.01995 23 11 C 1S -0.00044 0.00667 -0.00276 0.00709 0.00748 24 1PX 0.02489 0.01390 0.00241 0.00221 -0.02565 25 1PY 0.00040 0.00271 -0.01311 0.01876 0.01553 26 1PZ -0.01252 -0.01080 -0.00891 0.01476 -0.00069 27 12 H 1S 0.00681 0.00619 0.04892 -0.00310 -0.06705 28 13 H 1S 0.00610 0.00104 -0.01653 0.03881 0.01708 29 14 C 1S 0.00897 0.00882 0.29853 0.36416 0.23877 30 1PX 0.03437 0.03340 -0.33405 0.19633 -0.30662 31 1PY -0.01417 -0.01341 -0.25606 -0.34414 -0.06642 32 1PZ -0.02078 -0.01841 -0.27037 -0.51664 -0.18070 33 15 H 1S -0.00197 -0.00233 -0.01343 -0.01605 -0.00251 34 16 H 1S 0.00585 0.00253 0.00167 -0.02994 -0.00606 16 17 18 19 20 16 1PZ 1.05071 17 8 C 1S 0.03085 1.10056 18 1PX -0.24241 -0.05278 1.00957 19 1PY 0.01650 -0.02898 0.02692 0.99307 20 1PZ 0.31142 -0.03462 0.00524 0.02304 1.05070 21 9 H 1S -0.56410 -0.01954 0.00765 -0.01995 -0.01000 22 10 H 1S -0.01000 0.56720 -0.42552 -0.37995 -0.56420 23 11 C 1S -0.01580 0.29854 0.36402 -0.23892 0.25179 24 1PX 0.02079 -0.33393 0.19672 0.30660 -0.62763 25 1PY -0.00114 0.25619 0.34416 -0.06664 0.12782 26 1PZ -0.01488 -0.27039 -0.51657 0.18087 0.07679 27 12 H 1S 0.00971 -0.01343 -0.01603 0.00252 -0.00267 28 13 H 1S -0.03439 0.00167 -0.02993 0.00607 0.00068 29 14 C 1S 0.25172 -0.00276 0.00708 -0.00748 -0.01580 30 1PX -0.62773 0.00241 0.00221 0.02566 0.02080 31 1PY -0.12764 0.01311 -0.01876 0.01553 0.00114 32 1PZ 0.07687 -0.00890 0.01476 0.00069 -0.01487 33 15 H 1S -0.00265 0.04892 -0.00307 0.06705 0.00972 34 16 H 1S 0.00070 -0.01653 0.03881 -0.01709 -0.03439 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S -0.01510 0.86250 23 11 C 1S 0.03982 -0.01270 1.12397 24 1PX -0.05910 0.01419 0.03118 0.98520 25 1PY 0.02669 -0.00702 -0.03050 0.00294 1.08812 26 1PZ -0.02002 0.02011 0.03545 0.02438 0.04793 27 12 H 1S -0.01274 -0.01991 0.55287 0.07272 -0.80672 28 13 H 1S 0.00759 0.07759 0.55217 0.24680 0.30642 29 14 C 1S -0.01270 0.03981 -0.03375 -0.04141 -0.02946 30 1PX 0.01420 -0.05913 -0.04136 -0.22932 -0.07222 31 1PY 0.00701 -0.02667 0.02945 0.07227 0.02696 32 1PZ 0.02011 -0.02000 0.01849 0.12798 0.04458 33 15 H 1S -0.01991 -0.01274 0.01342 0.01323 0.00996 34 16 H 1S 0.07758 0.00759 0.00453 0.00087 0.01641 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S -0.10571 0.86534 28 13 H 1S 0.70775 -0.00635 0.85080 29 14 C 1S 0.01851 0.01342 0.00452 1.12398 30 1PX 0.12791 0.01321 0.00085 0.03121 0.98518 31 1PY -0.04458 -0.00995 -0.01640 0.03048 -0.00292 32 1PZ -0.11506 -0.00217 0.00241 0.03544 0.02439 33 15 H 1S -0.00218 0.00219 0.00060 0.55287 0.07285 34 16 H 1S 0.00241 0.00060 0.04882 0.55215 0.24672 31 32 33 34 31 1PY 1.08813 32 1PZ -0.04794 1.07114 33 15 H 1S 0.80673 -0.10556 0.86534 34 16 H 1S -0.30657 0.70772 -0.00634 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.00000 1.02283 3 1PY 0.00000 0.00000 1.02275 4 1PZ 0.00000 0.00000 0.00000 1.11571 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85615 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02286 9 1PY 0.00000 0.00000 0.00000 1.02277 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.10057 14 1PX 0.00000 0.00000 0.00000 1.00954 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99309 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05071 17 8 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00957 19 1PY 0.00000 0.00000 0.00000 0.99307 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12397 24 1PX 0.00000 0.00000 0.00000 0.98520 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S 0.00000 0.86534 28 13 H 1S 0.00000 0.00000 0.85080 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98518 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08813 32 1PZ 0.00000 1.07114 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02283 3 1PY 1.02275 4 1PZ 1.11571 5 2 H 1S 0.85615 6 3 H 1S 0.86255 7 4 C 1S 1.11901 8 1PX 1.02286 9 1PY 1.02277 10 1PZ 1.11573 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10057 14 1PX 1.00954 15 1PY 0.99309 16 1PZ 1.05071 17 8 C 1S 1.10056 18 1PX 1.00957 19 1PY 0.99307 20 1PZ 1.05070 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98520 25 1PY 1.08812 26 1PZ 1.07116 27 12 H 1S 0.86534 28 13 H 1S 0.85080 29 14 C 1S 1.12398 30 1PX 0.98518 31 1PY 1.08813 32 1PZ 1.07114 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280293 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856150 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280362 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862552 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856141 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153909 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153893 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862500 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268453 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865338 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850795 0.000000 0.000000 0.000000 14 C 0.000000 4.268428 0.000000 0.000000 15 H 0.000000 0.000000 0.865342 0.000000 16 H 0.000000 0.000000 0.000000 0.850795 Mulliken charges: 1 1 C -0.280293 2 H 0.143850 3 H 0.137448 4 C -0.280362 5 H 0.137448 6 H 0.143859 7 C -0.153909 8 C -0.153893 9 H 0.137500 10 H 0.137502 11 C -0.268453 12 H 0.134662 13 H 0.149205 14 C -0.268428 15 H 0.134658 16 H 0.149205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001006 4 C 0.000944 7 C -0.016408 8 C -0.016391 11 C 0.015414 14 C 0.015435 APT charges: 1 1 C -0.303700 2 H 0.135692 3 H 0.150696 4 C -0.303810 5 H 0.150699 6 H 0.135719 7 C -0.194415 8 C -0.194332 9 H 0.154281 10 H 0.154260 11 C -0.219771 12 H 0.154926 13 H 0.122237 14 C -0.219721 15 H 0.154942 16 H 0.122224 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017312 4 C -0.017392 7 C -0.040134 8 C -0.040073 11 C 0.057392 14 C 0.057445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= 0.0002 Z= 0.1478 Tot= 0.5517 N-N= 1.440459600376D+02 E-N=-2.461419889868D+02 KE=-2.102703106140D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057649 -1.075194 2 O -0.952670 -0.971437 3 O -0.926219 -0.941260 4 O -0.805961 -0.818321 5 O -0.751840 -0.777570 6 O -0.656495 -0.680202 7 O -0.619260 -0.613086 8 O -0.588250 -0.586486 9 O -0.530476 -0.499585 10 O -0.512345 -0.489808 11 O -0.501751 -0.505157 12 O -0.462287 -0.453821 13 O -0.461044 -0.480582 14 O -0.440216 -0.447708 15 O -0.429247 -0.457712 16 O -0.327548 -0.360858 17 O -0.325332 -0.354729 18 V 0.017317 -0.260074 19 V 0.030669 -0.254565 20 V 0.098258 -0.218330 21 V 0.184945 -0.168043 22 V 0.193659 -0.188138 23 V 0.209705 -0.151705 24 V 0.210098 -0.237066 25 V 0.216295 -0.211589 26 V 0.218228 -0.178881 27 V 0.224917 -0.243708 28 V 0.229015 -0.244549 29 V 0.234959 -0.245855 30 V 0.238251 -0.189020 31 V 0.239729 -0.207079 32 V 0.244456 -0.201745 33 V 0.244618 -0.228606 34 V 0.249276 -0.209637 Total kinetic energy from orbitals=-2.102703106140D+01 Exact polarizability: 62.757 -0.001 67.158 6.718 -0.002 33.560 Approx polarizability: 52.472 -0.003 60.151 7.646 -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 --- -948.4931 -2.1579 -1.1006 -0.1561 -0.0062 2.6515 Low frequencies --- 4.4028 145.0713 200.5291 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5143473 4.9017194 3.6311898 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 -- -948.4931 145.0713 200.5291 Red. masses -- 6.8324 2.0454 4.7267 Frc consts -- 3.6215 0.0254 0.1120 IR Inten -- 15.7349 0.5776 2.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 -0.12 0.07 -0.04 0.16 -0.02 0.21 0.09 2 1 -0.19 0.05 0.08 0.20 0.21 0.29 0.17 0.30 0.09 3 1 -0.19 0.05 0.08 0.02 -0.28 0.37 0.09 0.09 0.12 4 6 0.31 0.14 -0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 5 1 -0.19 -0.05 0.08 -0.02 -0.28 -0.37 -0.09 0.09 -0.12 6 1 -0.19 -0.05 0.08 -0.20 0.21 -0.30 -0.17 0.30 -0.09 7 6 0.03 0.11 0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 8 6 0.03 -0.11 0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 9 1 0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 10 1 0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 11 6 -0.33 -0.09 0.09 0.07 0.05 0.05 -0.24 -0.15 0.10 12 1 -0.10 -0.06 0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 13 1 0.25 0.07 -0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 14 6 -0.33 0.09 0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.10 15 1 -0.10 0.06 0.07 -0.06 0.04 -0.14 0.26 -0.14 -0.10 16 1 0.25 -0.07 -0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.3028 355.0428 406.8266 Red. masses -- 2.6566 2.7485 2.0294 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4119 0.6346 1.2568 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 -0.02 2 1 0.20 0.00 0.06 0.09 0.01 0.01 0.18 0.06 -0.01 3 1 0.03 -0.01 0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 4 6 0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 0.02 5 1 0.03 0.01 0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 6 1 0.20 0.00 0.06 0.09 -0.01 0.01 -0.18 0.06 0.01 7 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 8 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 9 1 -0.33 -0.04 0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 10 1 -0.33 0.04 0.21 -0.19 -0.11 0.10 0.39 0.01 -0.36 11 6 0.03 -0.07 -0.16 0.02 0.22 0.01 -0.05 -0.01 0.06 12 1 0.03 -0.06 -0.35 0.09 0.21 0.26 0.06 0.00 0.09 13 1 0.13 -0.22 -0.14 0.02 0.47 -0.07 -0.29 0.02 0.13 14 6 0.03 0.07 -0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 15 1 0.03 0.06 -0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 16 1 0.12 0.22 -0.14 0.02 -0.47 -0.07 0.28 0.02 -0.13 7 8 9 A A A Frequencies -- 467.4226 592.4085 661.9503 Red. masses -- 3.6314 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5584 3.2321 5.9918 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 2 1 0.29 0.05 -0.11 0.04 0.01 0.00 0.47 0.07 -0.08 3 1 0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 4 6 -0.27 0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 5 1 -0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 6 1 -0.29 0.05 0.11 -0.04 0.01 0.00 0.47 -0.07 -0.08 7 6 0.08 -0.04 -0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 8 6 -0.08 -0.04 0.07 0.12 0.13 0.13 0.00 0.00 0.02 9 1 0.25 -0.07 -0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 10 1 -0.25 -0.07 0.22 0.22 0.05 0.08 0.03 0.00 -0.01 11 6 0.09 -0.02 -0.08 0.03 -0.09 0.07 0.01 0.01 0.01 12 1 0.09 -0.02 -0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 13 1 0.01 -0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 14 6 -0.09 -0.02 0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 15 1 -0.09 -0.02 0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 16 1 -0.01 -0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 11 12 A A A Frequencies -- 712.8994 796.7556 863.1465 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7710 0.0022 9.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 2 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 3 1 0.04 0.01 -0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 4 6 0.03 0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 5 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 6 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 7 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 8 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 9 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 10 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 11 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 12 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 13 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 14 6 0.00 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 15 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 16 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 897.9597 924.2028 927.0306 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6031 0.5705 0.5399 IR Inten -- 8.9065 26.7720 0.8793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 2 1 -0.23 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 3 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 4 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 5 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 6 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 7 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 8 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 9 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 0.02 0.03 10 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 11 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 12 1 0.32 0.02 0.06 0.45 0.03 -0.02 -0.01 0.00 -0.02 13 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 14 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 15 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 16 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 16 17 18 A A A Frequencies -- 954.7076 973.5325 1035.6179 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4601 2.0752 0.7622 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 2 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 3 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 4 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 5 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 6 1 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 7 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 8 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 9 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 10 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 11 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 12 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 13 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 14 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 15 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 16 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8458 1092.2793 1092.6668 Red. masses -- 1.4827 1.2152 1.3293 Frc consts -- 0.9592 0.8542 0.9351 IR Inten -- 10.1509 109.5944 3.8809 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 0.01 0.02 -0.09 0.01 0.02 2 1 -0.20 0.04 0.05 0.32 -0.08 -0.10 0.39 -0.02 -0.08 3 1 -0.13 0.02 0.08 0.27 -0.06 -0.14 0.30 -0.10 -0.15 4 6 -0.03 0.00 0.01 -0.06 -0.01 0.02 0.08 0.01 -0.02 5 1 0.13 0.02 -0.08 0.34 0.08 -0.17 -0.22 -0.08 0.11 6 1 0.20 0.04 -0.05 0.40 0.09 -0.12 -0.29 0.00 0.05 7 6 0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 -0.01 -0.01 8 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 -0.02 0.00 9 1 0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 -0.07 -0.04 10 1 -0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 11 6 -0.01 0.10 0.04 -0.07 -0.02 0.05 0.05 0.03 -0.03 12 1 -0.39 0.05 -0.28 0.29 0.04 -0.16 -0.28 -0.02 0.07 13 1 0.15 -0.31 0.10 0.37 0.07 -0.13 -0.28 -0.13 0.13 14 6 0.01 0.10 -0.04 -0.05 0.01 0.04 -0.07 0.04 0.04 15 1 0.39 0.05 0.28 0.21 -0.03 -0.14 0.35 -0.04 -0.11 16 1 -0.15 -0.31 -0.10 0.29 -0.03 -0.09 0.37 -0.14 -0.16 22 23 24 A A A Frequencies -- 1132.4200 1176.4422 1247.8579 Red. masses -- 1.4927 1.2992 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3244 3.2333 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 3 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 6 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 7 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 8 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 9 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 10 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 11 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 12 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 13 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 14 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 15 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 16 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0876 1306.1448 1324.1695 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1882 0.3234 23.8789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 0.02 0.01 0.00 0.11 0.44 0.22 0.15 0.41 0.26 3 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 -0.07 0.39 -0.29 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 0.07 0.39 0.28 6 1 0.02 -0.01 0.00 0.11 -0.44 0.22 -0.15 0.41 -0.26 7 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 10 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 11 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 13 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 0.01 0.02 -0.01 14 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 15 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 16 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 -0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1328.2380 1388.7088 1444.0223 Red. masses -- 1.1035 2.1695 3.9015 Frc consts -- 1.1471 2.4651 4.7933 IR Inten -- 9.6760 15.5397 1.3761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 2 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 3 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 4 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 5 1 0.00 0.00 0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 6 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 -0.30 0.05 -0.12 7 6 0.02 0.03 0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 8 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 9 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 10 1 0.06 -0.17 0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 11 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 12 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 13 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 14 6 0.03 0.02 0.03 0.10 0.07 0.12 -0.03 0.08 0.06 15 1 -0.26 0.00 -0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 16 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 31 32 33 A A A Frequencies -- 1605.9370 1609.7614 2704.6621 Red. masses -- 8.9513 7.0488 1.0872 Frc consts -- 13.6017 10.7619 4.6858 IR Inten -- 1.6017 0.1671 0.7415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 2 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 3 1 0.11 0.00 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 4 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 5 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 6 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 7 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 8 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 9 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 10 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 11 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 12 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 13 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.13 14 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 15 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 16 1 -0.11 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7051 2711.7392 2735.7880 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4419 10.0147 86.9621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.06 2 1 0.00 0.01 -0.02 0.01 -0.07 0.10 0.06 -0.27 0.39 3 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 0.24 0.29 0.34 4 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 -0.06 5 1 -0.03 0.04 -0.04 -0.06 0.07 -0.08 0.24 -0.29 0.34 6 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 0.06 0.27 0.39 7 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.09 0.08 -0.11 -0.11 0.10 -0.13 -0.02 0.02 -0.02 10 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 -0.02 -0.02 -0.02 11 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 12 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 -0.01 0.06 0.00 13 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 0.01 0.01 0.03 14 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 15 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 -0.01 -0.06 0.00 16 1 0.18 -0.17 0.53 0.16 -0.16 0.48 0.01 -0.01 0.03 37 38 39 A A A Frequencies -- 2752.0770 2758.4343 2762.5866 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8636 90.7602 28.2316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.02 0.00 2 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 -0.04 0.13 -0.21 3 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 0.11 0.12 0.16 4 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.02 0.00 5 1 -0.01 0.01 -0.02 -0.19 0.19 -0.28 -0.11 0.12 -0.16 6 1 0.01 0.02 0.04 0.07 0.21 0.35 0.04 0.13 0.21 7 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 8 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 9 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 -0.02 0.02 -0.03 10 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 0.01 0.01 0.02 11 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.03 -0.02 12 1 -0.02 0.16 0.01 0.04 -0.28 -0.03 0.06 -0.50 -0.05 13 1 0.04 0.03 0.11 0.02 0.03 0.07 0.10 0.13 0.32 14 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.03 0.02 15 1 0.02 0.16 -0.01 0.04 0.28 -0.03 -0.06 -0.50 0.05 16 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 -0.10 0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7491 2771.6660 2774.1317 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0727 24.7676 140.8863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.00 2 1 0.03 -0.10 0.16 0.04 -0.12 0.20 0.07 -0.22 0.37 3 1 -0.07 -0.07 -0.11 -0.13 -0.13 -0.18 -0.21 -0.22 -0.31 4 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 5 1 -0.07 0.08 -0.11 -0.12 0.13 -0.18 0.21 -0.22 0.31 6 1 0.03 0.10 0.17 0.04 0.11 0.20 -0.07 -0.22 -0.37 7 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.34 -0.29 0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 10 1 0.34 0.29 0.42 0.04 0.03 0.05 0.04 0.03 0.05 11 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 12 1 0.01 -0.10 -0.02 -0.06 0.51 0.05 0.03 -0.26 -0.03 13 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 14 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 15 1 0.01 0.09 -0.01 -0.06 -0.51 0.05 -0.03 -0.26 0.03 16 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.26032 466.81187 734.95624 X 0.99964 0.00003 0.02685 Y -0.00003 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18554 0.11785 Rotational constants (GHZ): 4.39901 3.86610 2.45558 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.0 (Joules/Mol) 81.09321 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.73 288.52 391.78 510.83 585.33 (Kelvin) 672.52 852.34 952.40 1025.70 1146.35 1241.87 1291.96 1329.72 1333.79 1373.61 1400.69 1490.02 1507.61 1571.54 1572.10 1629.30 1692.64 1795.39 1867.66 1879.25 1905.18 1911.04 1998.04 2077.62 2310.58 2316.08 3891.40 3897.22 3901.58 3936.18 3959.62 3968.77 3974.74 3976.41 3987.80 3991.35 Zero-point correction= 0.129230 (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= 0.242090 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.816 11.935 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129152D-45 -45.888898 -105.663093 Total V=0 0.357082D+14 13.552768 31.206402 Vib (Bot) 0.329023D-58 -58.482773 -134.661562 Vib (Bot) 1 0.139968D+01 0.146028 0.336241 Vib (Bot) 2 0.994145D+00 -0.002550 -0.005873 Vib (Bot) 3 0.708894D+00 -0.149418 -0.344049 Vib (Bot) 4 0.517945D+00 -0.285716 -0.657885 Vib (Bot) 5 0.435914D+00 -0.360599 -0.830311 Vib (Bot) 6 0.361643D+00 -0.441720 -1.017098 Vib (Bot) 7 0.254021D+00 -0.595130 -1.370337 Vib (V=0) 0.909689D+01 0.958893 2.207932 Vib (V=0) 1 0.198630D+01 0.298045 0.686275 Vib (V=0) 2 0.161280D+01 0.207580 0.477972 Vib (V=0) 3 0.136749D+01 0.135923 0.312974 Vib (V=0) 4 0.121991D+01 0.086327 0.198775 Vib (V=0) 5 0.116334D+01 0.065707 0.151296 Vib (V=0) 6 0.111708D+01 0.048084 0.110717 Vib (V=0) 7 0.106083D+01 0.025645 0.059049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134301D+06 5.128078 11.807836 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033206 -0.000002568 -0.000002960 2 1 0.000008592 0.000001052 0.000003107 3 1 0.000007356 0.000002894 -0.000000520 4 6 0.000002086 -0.000010237 -0.000002877 5 1 0.000002625 0.000001275 0.000003110 6 1 0.000002205 -0.000000480 0.000000056 7 6 -0.000004470 -0.000004914 -0.000000124 8 6 -0.000001924 0.000005314 0.000005577 9 1 -0.000002249 -0.000000009 -0.000003080 10 1 -0.000000015 -0.000000317 -0.000001190 11 6 0.000011433 -0.000000275 -0.000004834 12 1 0.000000949 0.000001410 0.000002806 13 1 -0.000006577 -0.000001797 -0.000000203 14 6 0.000027443 0.000005207 0.000015609 15 1 -0.000006910 0.000004393 -0.000003894 16 1 -0.000007340 -0.000000948 -0.000010583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033206 RMS 0.000007924 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008711 RMS 0.000003081 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 --- -0.10193 0.00172 0.00751 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02797 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05105 0.06052 Eigenvalues --- 0.06090 0.06241 0.07164 0.08991 0.10733 Eigenvalues --- 0.11016 0.12588 0.13263 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56164 Eigenvalues --- 0.56706 0.64386 Eigenvectors required to have negative eigenvalues: R4 R7 R3 R8 D5 1 -0.59274 -0.59259 0.16017 -0.15733 0.15622 D1 D34 D40 R10 R12 1 -0.15617 -0.13976 0.13973 0.13638 0.13634 Angle between quadratic step and forces= 73.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014037 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R2 2.04622 -0.00001 0.00000 -0.00003 -0.00003 2.04619 R3 2.61111 0.00000 0.00000 0.00003 0.00003 2.61114 R4 3.99612 0.00001 0.00000 0.00014 0.00014 3.99626 R5 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R6 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R7 3.99667 0.00000 0.00000 -0.00041 -0.00041 3.99626 R8 2.66663 0.00000 0.00000 -0.00002 -0.00002 2.66661 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60738 -0.00001 0.00000 0.00000 0.00000 2.60738 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.60735 -0.00001 0.00000 0.00003 0.00003 2.60738 R13 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R14 2.05138 0.00000 0.00000 0.00002 0.00002 2.05141 R15 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R16 2.05144 -0.00001 0.00000 -0.00003 -0.00003 2.05141 A1 1.99318 0.00000 0.00000 0.00007 0.00007 1.99325 A2 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A3 1.57223 0.00000 0.00000 -0.00015 -0.00015 1.57209 A4 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A5 1.56397 0.00000 0.00000 0.00003 0.00003 1.56401 A6 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91790 A7 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A8 2.10578 0.00000 0.00000 -0.00004 -0.00004 2.10574 A9 1.91783 0.00000 0.00000 0.00007 0.00007 1.91790 A10 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A11 1.56402 0.00000 0.00000 -0.00001 -0.00001 1.56401 A12 1.57195 0.00000 0.00000 0.00013 0.00013 1.57209 A13 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A14 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A15 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A16 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A17 2.10688 0.00000 0.00000 -0.00004 -0.00004 2.10684 A18 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A19 1.74397 0.00000 0.00000 0.00004 0.00004 1.74401 A20 1.78127 0.00000 0.00000 0.00007 0.00007 1.78134 A21 1.52534 -0.00001 0.00000 0.00004 0.00004 1.52537 A22 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A23 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A24 1.97866 0.00000 0.00000 -0.00004 -0.00004 1.97862 A25 1.74399 0.00001 0.00000 0.00002 0.00002 1.74401 A26 1.78148 -0.00001 0.00000 -0.00014 -0.00014 1.78134 A27 1.52549 -0.00001 0.00000 -0.00012 -0.00012 1.52537 A28 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A29 2.12515 0.00000 0.00000 0.00005 0.00005 2.12521 A30 1.97859 0.00000 0.00000 0.00002 0.00002 1.97862 D1 2.71435 0.00001 0.00000 -0.00006 -0.00006 2.71429 D2 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D3 -1.78843 0.00000 0.00000 -0.00004 -0.00004 -1.78847 D4 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D5 -2.71418 0.00000 0.00000 -0.00010 -0.00010 -2.71429 D6 1.78073 0.00000 0.00000 -0.00030 -0.00030 1.78043 D7 -1.78012 0.00000 0.00000 -0.00031 -0.00031 -1.78043 D8 1.78856 0.00000 0.00000 -0.00009 -0.00009 1.78847 D9 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D10 1.23537 0.00000 0.00000 0.00012 0.00012 1.23549 D11 -0.94368 0.00000 0.00000 0.00015 0.00015 -0.94354 D12 -2.92194 0.00000 0.00000 0.00015 0.00015 -2.92179 D13 -3.05463 0.00000 0.00000 0.00019 0.00019 -3.05445 D14 1.04949 0.00000 0.00000 0.00021 0.00021 1.04971 D15 -0.92876 0.00000 0.00000 0.00022 0.00022 -0.92854 D16 -0.90903 0.00000 0.00000 0.00020 0.00020 -0.90882 D17 -3.08808 0.00000 0.00000 0.00023 0.00023 -3.08785 D18 1.21685 0.00000 0.00000 0.00024 0.00024 1.21709 D19 0.90856 0.00000 0.00000 0.00026 0.00026 0.90882 D20 3.08756 0.00000 0.00000 0.00029 0.00029 3.08785 D21 -1.21735 0.00000 0.00000 0.00027 0.00027 -1.21709 D22 3.05421 0.00000 0.00000 0.00024 0.00024 3.05445 D23 -1.04998 0.00000 0.00000 0.00027 0.00027 -1.04971 D24 0.92830 0.00000 0.00000 0.00024 0.00024 0.92854 D25 -1.23573 0.00000 0.00000 0.00023 0.00023 -1.23549 D26 0.94327 0.00000 0.00000 0.00027 0.00027 0.94354 D27 2.92155 0.00000 0.00000 0.00024 0.00024 2.92179 D28 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D29 2.96279 0.00000 0.00000 -0.00018 -0.00018 2.96261 D30 -2.96248 0.00000 0.00000 -0.00014 -0.00014 -2.96261 D31 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D32 1.04065 0.00000 0.00000 0.00004 0.00004 1.04069 D33 2.97171 0.00000 0.00000 -0.00012 -0.00012 2.97159 D34 -0.58441 0.00001 0.00000 0.00016 0.00016 -0.58425 D35 -1.91875 0.00000 0.00000 0.00004 0.00004 -1.91871 D36 0.01231 0.00000 0.00000 -0.00012 -0.00012 0.01219 D37 2.73937 0.00001 0.00000 0.00016 0.00016 2.73953 D38 -1.04071 0.00000 0.00000 0.00002 0.00002 -1.04069 D39 -2.97149 0.00000 0.00000 -0.00010 -0.00010 -2.97159 D40 0.58417 0.00000 0.00000 0.00008 0.00008 0.58425 D41 1.91874 0.00000 0.00000 -0.00002 -0.00002 1.91871 D42 -0.01205 0.00000 0.00000 -0.00014 -0.00014 -0.01219 D43 -2.73957 0.00000 0.00000 0.00004 0.00004 -2.73953 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-5.790144D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,11) 2.1149 -DE/DX = 0.0 ! ! R8 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,14) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(8,11) 1.3797 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0855 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6499 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.0824 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9003 -DE/DX = 0.0 ! ! A5 A(3,1,14) 89.609 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.893 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9033 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6525 -DE/DX = 0.0 ! ! A9 A(1,4,11) 109.8835 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2048 -DE/DX = 0.0 ! ! A11 A(5,4,11) 89.6115 -DE/DX = 0.0 ! ! A12 A(6,4,11) 90.0662 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.3406 -DE/DX = 0.0 ! ! A14 A(8,7,14) 120.7148 -DE/DX = 0.0 ! ! A15 A(9,7,14) 120.1405 -DE/DX = 0.0 ! ! A16 A(7,8,10) 118.3404 -DE/DX = 0.0 ! ! A17 A(7,8,11) 120.7153 -DE/DX = 0.0 ! ! A18 A(10,8,11) 120.1405 -DE/DX = 0.0 ! ! A19 A(4,11,8) 99.9219 -DE/DX = 0.0 ! ! A20 A(4,11,12) 102.0592 -DE/DX = 0.0 ! ! A21 A(4,11,13) 87.3953 -DE/DX = 0.0 ! ! A22 A(8,11,12) 120.9592 -DE/DX = 0.0 ! ! A23 A(8,11,13) 121.7661 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.3686 -DE/DX = 0.0 ! ! A25 A(1,14,7) 99.9235 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.0715 -DE/DX = 0.0 ! ! A27 A(1,14,16) 87.4043 -DE/DX = 0.0 ! ! A28 A(7,14,15) 120.9576 -DE/DX = 0.0 ! ! A29 A(7,14,16) 121.7624 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.365 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5206 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0092 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.4696 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0184 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -155.5113 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 102.0282 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -101.9933 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 102.477 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) 0.0166 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) 70.7816 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -54.0692 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -167.4148 -DE/DX = 0.0 ! ! D13 D(3,1,14,7) -175.0177 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 60.1316 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -53.214 -DE/DX = 0.0 ! ! D16 D(4,1,14,7) -52.0834 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -176.9341 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 69.7202 -DE/DX = 0.0 ! ! D19 D(1,4,11,8) 52.0566 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) 176.904 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) -69.7491 -DE/DX = 0.0 ! ! D22 D(5,4,11,8) 174.9932 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -60.1594 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) 53.1874 -DE/DX = 0.0 ! ! D25 D(6,4,11,8) -70.8019 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) 54.0455 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) 167.3923 -DE/DX = 0.0 ! ! D28 D(9,7,8,10) 0.0079 -DE/DX = 0.0 ! ! D29 D(9,7,8,11) 169.7556 -DE/DX = 0.0 ! ! D30 D(14,7,8,10) -169.7374 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) 0.0103 -DE/DX = 0.0 ! ! D32 D(8,7,14,1) 59.6249 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) 170.2664 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) -33.4844 -DE/DX = 0.0 ! ! D35 D(9,7,14,1) -109.9365 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) 0.7051 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) 156.9543 -DE/DX = 0.0 ! ! D38 D(7,8,11,4) -59.628 -DE/DX = 0.0 ! ! D39 D(7,8,11,12) -170.2539 -DE/DX = 0.0 ! ! D40 D(7,8,11,13) 33.4702 -DE/DX = 0.0 ! ! D41 D(10,8,11,4) 109.9357 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) -0.6902 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) -156.9661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C6H10|ZWL115|25-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.456495,-0.690703,-0.254077|H,-1.292955,-1.24 2869,-1.171675|H,-1.984129,-1.246875,0.510621|C,-1.456517,0.691038,-0. 253917|H,-1.983893,1.247051,0.511035|H,-1.292854,1.243458,-1.171326|C, 1.260117,-0.705743,-0.285051|C,1.260308,0.705377,-0.28515|H,1.846269,- 1.223154,-1.044057|H,1.846497,1.222521,-1.044312|C,0.379945,1.41029,0. 509687|H,0.266349,2.480693,0.400705|H,0.064419,1.040417,1.480278|C,0.3 79406,-1.410304,0.50974|H,0.265699,-2.480732,0.401007|H,0.064015,-1.04 0242,1.480337||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=6. 759e-010|RMSF=7.924e-006|ZeroPoint=0.1292303|Thermal=0.1356486|Dipole= 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I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 13:19:49 2018.