Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10756. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\STEP3PM6Q.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.89783 0.2322 0. C 0.01737 -0.47282 0.79461 C -1.819 0.24565 0.03096 C -1.8196 1.62753 0.03096 C 0.01613 2.34742 0.79464 C 0.89721 1.64316 0.00001 H 1.48434 -0.28489 -0.75897 H -0.09605 -1.54325 0.6854 H -2.34603 -0.31042 0.79615 H -2.34715 2.18315 0.79611 H -0.09815 3.41776 0.68547 H 1.48327 2.16078 -0.75894 H -1.65545 -0.30702 -0.88636 H -1.65647 2.18037 -0.88635 H -0.29809 -0.10335 1.76539 H -0.29904 1.97765 1.76541 Add virtual bond connecting atoms C2 and C3 Dist= 4.00D+00. Add virtual bond connecting atoms C5 and C4 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.411 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0828 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0834 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.1145 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.0834 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7101 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1401 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.3449 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.9378 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9511 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 121.7725 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.044 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 87.4175 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 113.3615 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.8852 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 89.5986 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 90.077 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 120.8865 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 120.6775 calculate D2E/DX2 analytically ! ! A15 A(9,3,13) 114.1958 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.8812 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.8858 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 120.6796 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 89.6028 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 90.0774 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 114.1944 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 99.9396 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 102.0438 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 87.4186 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.9495 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 121.7726 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 113.3622 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.7112 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 118.3447 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.1394 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 59.6205 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2355 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -33.5157 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -109.9367 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.6783 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 156.9271 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -169.7418 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 169.741 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.001 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -52.067 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -174.9801 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) 70.824 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -176.9062 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 60.1806 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,13) -54.0153 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,4) 69.7502 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,9) -53.163 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,13) -167.3589 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.0016 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -101.9901 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) 102.485 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 101.9848 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.0037 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) -155.5286 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,5) -102.4895 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,10) 155.5219 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,14) -0.0029 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 52.0694 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 176.9074 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,16) -69.7481 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) 174.9826 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) -60.1794 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,16) 53.1651 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,6) -70.823 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) 54.015 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,16) 167.3596 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -59.6248 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 109.9336 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -170.24 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) -0.6816 calculate D2E/DX2 analytically ! ! D42 D(16,5,6,1) 33.5138 calculate D2E/DX2 analytically ! ! D43 D(16,5,6,12) -156.9278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897833 0.232198 0.000000 2 6 0 0.017371 -0.472823 0.794609 3 6 0 -1.819003 0.245648 0.030964 4 6 0 -1.819595 1.627531 0.030957 5 6 0 0.016126 2.347417 0.794639 6 6 0 0.897209 1.643159 0.000014 7 1 0 1.484336 -0.284894 -0.758974 8 1 0 -0.096046 -1.543251 0.685402 9 1 0 -2.346026 -0.310423 0.796150 10 1 0 -2.347150 2.183148 0.796112 11 1 0 -0.098148 3.417761 0.685465 12 1 0 1.483268 2.160780 -0.758941 13 1 0 -1.655448 -0.307024 -0.886356 14 1 0 -1.656469 2.180371 -0.886347 15 1 0 -0.298093 -0.103348 1.765391 16 1 0 -0.299040 1.977645 1.765414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379736 0.000000 3 C 2.717046 2.114621 0.000000 4 C 3.054886 2.892939 1.381883 0.000000 5 C 2.425492 2.820240 2.892807 2.114549 0.000000 6 C 1.410961 2.425464 3.054800 2.717025 1.379752 7 H 1.089684 2.144976 3.437663 3.898374 3.390931 8 H 2.147042 1.081945 2.568468 3.667803 3.893817 9 H 3.383920 2.368971 1.082810 2.149027 3.555823 10 H 3.869097 3.556001 2.149022 1.082814 2.368979 11 H 3.407294 3.893829 3.667699 2.568401 1.081949 12 H 2.153637 3.390905 3.898291 3.437615 2.144982 13 H 2.756017 2.377279 1.083362 2.147303 3.558927 14 H 3.332484 3.559044 2.147331 1.083369 2.377224 15 H 2.158573 1.085563 2.333067 2.884297 2.654683 16 H 2.756044 2.654689 2.884167 2.333026 1.085571 6 7 8 9 10 6 C 0.000000 7 H 2.153641 0.000000 8 H 3.407275 2.483403 0.000000 9 H 3.868965 4.134094 2.567984 0.000000 10 H 3.383966 4.815580 4.354971 2.493571 0.000000 11 H 2.147042 4.277887 4.961012 4.354832 2.567980 12 H 1.089683 2.445674 4.277874 4.815459 4.134101 13 H 3.332405 3.142445 2.535826 1.818718 3.083846 14 H 2.755994 3.994798 4.332514 3.083884 1.818713 15 H 2.756010 3.095550 1.811221 2.275157 3.219658 16 H 2.158594 3.830411 3.688406 3.219453 2.275199 11 12 13 14 15 11 H 0.000000 12 H 2.483382 0.000000 13 H 4.332416 3.994725 0.000000 14 H 2.535762 3.142382 2.487395 0.000000 15 H 3.688418 3.830375 2.985910 3.753968 0.000000 16 H 1.811238 3.095566 3.753857 2.985891 2.080993 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 1.260642 -0.704965 -0.285009 2 6 0 0.380181 -1.409987 0.509600 3 6 0 -1.456194 -0.691518 -0.254045 4 6 0 -1.456788 0.690365 -0.254052 5 6 0 0.378933 1.410253 0.509630 6 6 0 1.260016 0.705996 -0.284995 7 1 0 1.847145 -1.222056 -1.043983 8 1 0 0.266765 -2.480415 0.400393 9 1 0 -1.983217 -1.247589 0.511141 10 1 0 -1.984343 1.245982 0.511103 11 1 0 0.264657 2.480597 0.400456 12 1 0 1.846075 1.223618 -1.043950 13 1 0 -1.292639 -1.244189 -1.171365 14 1 0 -1.293662 1.243206 -1.171356 15 1 0 0.064716 -1.040512 1.480382 16 1 0 0.063767 1.040481 1.480405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996356 3.8660895 2.4556625 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.382267769522 -1.332190129237 -0.538588955408 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.718437164697 -2.664488542483 0.963004437319 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.751808246018 -1.306778883395 -0.480075475429 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.752929797324 1.304601533080 -0.480088703512 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.716078672994 2.664992683971 0.963061129103 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.381085687357 1.334139743665 -0.538562499242 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.490598875891 -2.309351192167 -1.972841957388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.504112290707 -4.687304540006 0.756633115524 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.747736241572 -2.357601864451 0.965916505289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.749865406605 2.354564416147 0.965844695696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 0.500129914234 4.687649477637 0.756752168271 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.488575633730 2.312302875960 -1.972779596426 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.442732955146 -2.351177269353 -2.213559051648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.444667465724 2.349318062860 -2.213542044112 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.122295842335 -1.966282626368 2.797516552054 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 0.120502004784 1.966224226140 2.797560015755 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 144.0473735308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860287455 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-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=3.67D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95264 -0.92623 -0.80596 -0.75187 Alpha occ. eigenvalues -- -0.65647 -0.61927 -0.58823 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50172 -0.46232 -0.46106 -0.44019 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09828 0.18497 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21008 0.21629 0.21825 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23494 0.23825 0.23973 0.24443 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95264 -0.92623 -0.80596 -0.75187 1 1 C 1S 0.42091 -0.30397 -0.28775 -0.26953 0.18323 2 1PX -0.08922 -0.01586 0.08304 -0.14984 0.01606 3 1PY 0.06853 -0.06945 0.20471 -0.20404 -0.12118 4 1PZ 0.05899 -0.01157 -0.06467 0.17736 0.00871 5 2 C 1S 0.34940 -0.08913 -0.47055 0.36871 0.04136 6 1PX 0.04149 -0.11786 -0.05601 -0.05839 0.16482 7 1PY 0.09848 -0.03985 0.01114 -0.08499 0.02316 8 1PZ -0.05786 0.03547 0.05755 0.12099 -0.05068 9 3 C 1S 0.27683 0.50624 -0.11947 -0.12817 -0.40899 10 1PX 0.04591 -0.04489 -0.03285 0.05746 0.03682 11 1PY 0.06279 0.14397 0.08515 -0.08316 0.27842 12 1PZ 0.01260 -0.00501 -0.01093 0.06216 0.00317 13 4 C 1S 0.27683 0.50628 0.11931 -0.12815 0.40899 14 1PX 0.04596 -0.04476 0.03281 0.05739 -0.03706 15 1PY -0.06276 -0.14399 0.08522 0.08322 0.27839 16 1PZ 0.01260 -0.00501 0.01094 0.06216 -0.00317 17 5 C 1S 0.34939 -0.08897 0.47059 0.36871 -0.04137 18 1PX 0.04157 -0.11789 0.05604 -0.05846 -0.16484 19 1PY -0.09844 0.03975 0.01118 0.08493 0.02303 20 1PZ -0.05786 0.03545 -0.05756 0.12099 0.05067 21 6 C 1S 0.42090 -0.30387 0.28786 -0.26953 -0.18323 22 1PX -0.08916 -0.01595 -0.08321 -0.15001 -0.01595 23 1PY -0.06861 0.06950 0.20461 0.20390 -0.12119 24 1PZ 0.05899 -0.01155 0.06468 0.17736 -0.00872 25 7 H 1S 0.13876 -0.12362 -0.13516 -0.18300 0.11913 26 8 H 1S 0.12147 -0.01620 -0.22681 0.21652 -0.00737 27 9 H 1S 0.11315 0.21076 -0.07939 -0.01912 -0.28965 28 10 H 1S 0.11315 0.21079 0.07931 -0.01911 0.28965 29 11 H 1S 0.12147 -0.01613 0.22682 0.21651 0.00737 30 12 H 1S 0.13876 -0.12358 0.13521 -0.18300 -0.11912 31 13 H 1S 0.11881 0.19662 -0.08213 -0.05944 -0.27199 32 14 H 1S 0.11881 0.19664 0.08207 -0.05942 0.27200 33 15 H 1S 0.16151 -0.00765 -0.17525 0.23629 -0.03395 34 16 H 1S 0.16150 -0.00759 0.17525 0.23628 0.03393 6 7 8 9 10 O O O O O Eigenvalues -- -0.65647 -0.61927 -0.58823 -0.53047 -0.51234 1 1 C 1S -0.28057 0.00140 0.02503 -0.01985 -0.01981 2 1PX -0.07054 0.13041 0.20775 0.18627 0.14051 3 1PY 0.16661 -0.29714 0.03817 0.28625 -0.05509 4 1PZ 0.11739 -0.23172 -0.13233 -0.15982 -0.07097 5 2 C 1S 0.23980 0.06006 -0.00922 -0.00424 0.02879 6 1PX -0.14985 0.01555 -0.08316 -0.24077 -0.00990 7 1PY -0.11923 -0.34617 -0.09877 -0.04818 -0.04919 8 1PZ 0.25303 -0.15541 0.15898 0.30668 0.14812 9 3 C 1S -0.14381 0.01036 -0.00318 -0.02072 0.02210 10 1PX 0.03181 -0.00556 -0.20001 0.10977 0.11556 11 1PY 0.09368 -0.09582 -0.04466 -0.19127 0.56125 12 1PZ 0.04972 -0.13623 0.42615 -0.22217 -0.03040 13 4 C 1S 0.14382 0.01034 -0.00318 -0.02072 0.02212 14 1PX -0.03190 -0.00564 -0.20006 0.10961 0.11604 15 1PY 0.09366 0.09580 0.04449 0.19136 -0.56115 16 1PZ -0.04974 -0.13622 0.42615 -0.22216 -0.03036 17 5 C 1S -0.23980 0.06006 -0.00922 -0.00423 0.02881 18 1PX 0.14995 0.01526 -0.08324 -0.24082 -0.00992 19 1PY -0.11909 0.34619 0.09869 0.04798 0.04894 20 1PZ -0.25304 -0.15539 0.15899 0.30668 0.14816 21 6 C 1S 0.28057 0.00139 0.02504 -0.01987 -0.01978 22 1PX 0.07040 0.13015 0.20779 0.18651 0.14040 23 1PY 0.16668 0.29725 -0.03798 -0.28609 0.05521 24 1PZ -0.11739 -0.23170 -0.13233 -0.15982 -0.07089 25 7 H 1S -0.25959 0.24397 0.13832 0.04702 0.10233 26 8 H 1S 0.18736 0.26312 0.05769 0.03516 0.03396 27 9 H 1S -0.07763 -0.02115 0.28208 -0.07444 -0.25528 28 10 H 1S 0.07763 -0.02117 0.28208 -0.07444 -0.25526 29 11 H 1S -0.18736 0.26312 0.05768 0.03517 0.03379 30 12 H 1S 0.25960 0.24396 0.13833 0.04701 0.10227 31 13 H 1S -0.12477 0.11916 -0.24206 0.19900 -0.16984 32 14 H 1S 0.12478 0.11914 -0.24205 0.19900 -0.16986 33 15 H 1S 0.24398 -0.14800 0.10478 0.23676 0.10549 34 16 H 1S -0.24399 -0.14799 0.10478 0.23676 0.10558 11 12 13 14 15 O O O O O Eigenvalues -- -0.50172 -0.46232 -0.46106 -0.44019 -0.42925 1 1 C 1S 0.06371 0.02304 0.06558 0.04695 0.02029 2 1PX -0.14265 0.28439 0.25150 0.04246 0.14720 3 1PY 0.00394 -0.18504 -0.02550 0.38688 0.00537 4 1PZ 0.20127 0.27628 -0.20650 0.19859 -0.13752 5 2 C 1S 0.05072 -0.00702 -0.05275 0.00571 -0.01052 6 1PX 0.08740 0.31300 -0.11356 0.07451 -0.10589 7 1PY 0.48466 0.04658 0.01118 -0.32990 0.05684 8 1PZ 0.11788 0.22596 0.29485 -0.03725 0.23683 9 3 C 1S 0.02243 0.01008 -0.00106 0.00358 -0.00035 10 1PX -0.00034 -0.30306 -0.11934 -0.16867 0.15841 11 1PY -0.00342 -0.03447 0.00179 0.10862 0.00095 12 1PZ 0.04554 -0.18963 0.26968 -0.04938 -0.37583 13 4 C 1S -0.02241 0.01009 0.00108 0.00358 0.00034 14 1PX 0.00036 -0.30331 0.11891 -0.16861 -0.15835 15 1PY -0.00369 0.03421 0.00195 -0.10876 0.00084 16 1PZ -0.04556 -0.18915 -0.26996 -0.04931 0.37587 17 5 C 1S -0.05071 -0.00709 0.05273 0.00572 0.01053 18 1PX -0.08777 0.31290 0.11405 0.07431 0.10577 19 1PY 0.48462 -0.04639 0.01116 0.32998 0.05684 20 1PZ -0.11777 0.22641 -0.29449 -0.03733 -0.23685 21 6 C 1S -0.06372 0.02314 -0.06555 0.04694 -0.02030 22 1PX 0.14275 0.28457 -0.25103 0.04272 -0.14728 23 1PY 0.00411 0.18532 -0.02538 -0.38685 0.00533 24 1PZ -0.20126 0.27601 0.20692 0.19867 0.13740 25 7 H 1S -0.12682 0.05441 0.27273 -0.22238 0.16192 26 8 H 1S -0.34737 -0.08509 -0.05379 0.26966 -0.06261 27 9 H 1S 0.03504 0.02488 0.20550 -0.00886 -0.28241 28 10 H 1S -0.03515 0.02526 -0.20546 -0.00880 0.28242 29 11 H 1S 0.34739 -0.08520 0.05362 0.26969 0.06255 30 12 H 1S 0.12686 0.05479 -0.27261 -0.22247 -0.16187 31 13 H 1S -0.02454 0.09193 -0.19966 -0.03128 0.27940 32 14 H 1S 0.02447 0.09157 0.19980 -0.03133 -0.27941 33 15 H 1S 0.18674 0.09114 0.20046 -0.15837 0.18454 34 16 H 1S -0.18669 0.09145 -0.20030 -0.15845 -0.18451 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32532 0.01733 0.03066 0.09828 1 1 C 1S -0.00050 0.00638 -0.00423 -0.01678 -0.05370 2 1PX 0.20715 0.34137 -0.22868 -0.34371 -0.30364 3 1PY -0.03525 -0.02166 0.04727 0.00918 0.00274 4 1PZ 0.25475 0.29619 -0.20890 -0.29269 -0.29858 5 2 C 1S -0.05766 -0.04431 -0.08135 0.01820 -0.04928 6 1PX 0.46815 0.03405 0.47986 0.03022 0.34798 7 1PY -0.16019 -0.03781 -0.14469 0.00642 -0.09820 8 1PZ 0.26417 -0.04320 0.28355 0.02149 0.17983 9 3 C 1S 0.02569 0.07503 0.04542 -0.07008 0.05846 10 1PX -0.21714 0.47782 0.21448 -0.48713 0.34854 11 1PY -0.02303 -0.09967 -0.04207 0.07004 -0.05617 12 1PZ -0.10847 0.18590 0.09093 -0.19682 0.14636 13 4 C 1S -0.02537 0.07513 0.04537 0.07011 -0.05846 14 1PX 0.21921 0.47676 0.21415 0.48717 -0.34851 15 1PY -0.02239 0.10018 0.04223 0.07048 -0.05647 16 1PZ 0.10928 0.18547 0.09082 0.19689 -0.14639 17 5 C 1S 0.05747 -0.04457 -0.08134 -0.01824 0.04929 18 1PX -0.46785 0.03604 0.47973 -0.02997 -0.34792 19 1PY -0.16039 0.03853 0.14506 0.00648 -0.09849 20 1PZ -0.26436 -0.04206 0.28356 -0.02134 -0.17986 21 6 C 1S 0.00053 0.00638 -0.00423 0.01678 0.05370 22 1PX -0.20562 0.34226 -0.22880 0.34358 0.30364 23 1PY -0.03534 0.02211 -0.04748 0.00945 0.00300 24 1PZ -0.25345 0.29730 -0.20903 0.29258 0.29859 25 7 H 1S -0.05383 -0.00651 -0.03361 0.01098 0.00098 26 8 H 1S 0.04140 0.00862 0.00705 0.00185 -0.02135 27 9 H 1S 0.05227 0.00994 0.04855 0.04301 0.00084 28 10 H 1S -0.05223 0.01018 0.04858 -0.04300 -0.00084 29 11 H 1S -0.04136 0.00879 0.00706 -0.00186 0.02135 30 12 H 1S 0.05378 -0.00675 -0.03360 -0.01100 -0.00098 31 13 H 1S 0.07569 0.02331 0.04275 0.03127 -0.00194 32 14 H 1S -0.07558 0.02362 0.04277 -0.03124 0.00193 33 15 H 1S -0.00686 -0.09706 0.01203 0.07279 0.01740 34 16 H 1S 0.00643 -0.09709 0.01206 -0.07279 -0.01739 21 22 23 24 25 V V V V V Eigenvalues -- 0.18497 0.19366 0.20969 0.21008 0.21629 1 1 C 1S 0.14309 0.07208 -0.00632 0.02419 -0.24177 2 1PX 0.05700 -0.29672 0.00664 -0.00122 0.07211 3 1PY 0.56915 -0.06235 -0.03704 -0.01735 0.15069 4 1PZ -0.04744 0.29514 0.00632 0.00467 -0.06962 5 2 C 1S 0.03966 -0.14402 -0.02912 -0.01881 0.14507 6 1PX 0.13015 -0.22012 -0.00104 -0.00926 0.10923 7 1PY 0.22610 -0.08944 0.00195 -0.04019 0.40399 8 1PZ -0.02703 0.31185 -0.00548 -0.01838 0.08014 9 3 C 1S 0.01090 0.00309 0.20558 -0.02465 0.01613 10 1PX 0.00025 0.01142 0.06767 0.17214 0.00060 11 1PY 0.02364 -0.00185 0.62753 0.02222 -0.01615 12 1PZ 0.00051 -0.00451 0.02621 -0.39928 -0.04789 13 4 C 1S -0.01090 0.00309 -0.20551 -0.02524 0.01613 14 1PX -0.00027 0.01143 -0.06874 0.17199 0.00057 15 1PY 0.02364 0.00187 0.62754 -0.02015 0.01619 16 1PZ -0.00050 -0.00450 -0.02499 -0.39939 -0.04790 17 5 C 1S -0.03966 -0.14404 0.02917 -0.01871 0.14526 18 1PX -0.13034 -0.22023 0.00105 -0.00928 0.10973 19 1PY 0.22601 0.08926 0.00185 0.04020 -0.40397 20 1PZ 0.02705 0.31188 0.00552 -0.01836 0.07990 21 6 C 1S -0.14308 0.07214 0.00627 0.02420 -0.24209 22 1PX -0.05752 -0.29680 -0.00661 -0.00125 0.07243 23 1PY 0.56911 0.06206 -0.03709 0.01724 -0.15061 24 1PZ 0.04745 0.29515 -0.00633 0.00465 -0.06975 25 7 H 1S 0.11092 0.31081 -0.01447 -0.02083 0.16602 26 8 H 1S 0.24696 0.04554 0.02655 -0.02834 0.29848 27 9 H 1S 0.00908 0.00535 0.16473 0.41268 0.02825 28 10 H 1S -0.00909 0.00534 -0.16600 0.41218 0.02824 29 11 H 1S -0.24697 0.04555 -0.02649 -0.02844 0.29837 30 12 H 1S -0.11091 0.31079 0.01452 -0.02078 0.16609 31 13 H 1S 0.00330 -0.00743 0.16675 -0.36538 -0.06345 32 14 H 1S -0.00330 -0.00743 -0.16563 -0.36595 -0.06348 33 15 H 1S -0.07517 -0.20583 0.01947 0.03882 -0.28598 34 16 H 1S 0.07517 -0.20584 -0.01956 0.03875 -0.28589 26 27 28 29 30 V V V V V Eigenvalues -- 0.21825 0.22492 0.22901 0.23494 0.23825 1 1 C 1S 0.35189 -0.34070 -0.00645 -0.07422 -0.15160 2 1PX -0.24883 -0.13130 0.05829 -0.04251 0.07888 3 1PY -0.03126 -0.05540 0.03323 0.00432 -0.28461 4 1PZ 0.17401 0.15534 -0.08050 0.07035 -0.10178 5 2 C 1S -0.21320 0.16721 0.39968 -0.00846 -0.18642 6 1PX -0.23195 -0.01906 -0.04574 -0.01069 0.05083 7 1PY -0.03861 0.11565 -0.14252 0.01589 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0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10053 22 1PX 0.00000 1.00954 23 1PY 0.00000 0.00000 0.99314 24 1PZ 0.00000 0.00000 0.00000 1.05072 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86535 27 9 H 1S 0.00000 0.86257 28 10 H 1S 0.00000 0.00000 0.86257 29 11 H 1S 0.00000 0.00000 0.00000 0.86536 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85614 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.10053 2 1PX 1.00958 3 1PY 0.99309 4 1PZ 1.05071 5 2 C 1S 1.12396 6 1PX 0.98521 7 1PY 1.08813 8 1PZ 1.07117 9 3 C 1S 1.11902 10 1PX 1.02281 11 1PY 1.02271 12 1PZ 1.11573 13 4 C 1S 1.11902 14 1PX 1.02282 15 1PY 1.02270 16 1PZ 1.11573 17 5 C 1S 1.12396 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07117 21 6 C 1S 1.10053 22 1PX 1.00954 23 1PY 0.99314 24 1PZ 1.05072 25 7 H 1S 0.86249 26 8 H 1S 0.86535 27 9 H 1S 0.86257 28 10 H 1S 0.86257 29 11 H 1S 0.86536 30 12 H 1S 0.86249 31 13 H 1S 0.85614 32 14 H 1S 0.85614 33 15 H 1S 0.85080 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153903 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268464 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280275 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268447 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153923 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865354 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862573 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862573 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865356 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862492 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856138 0.000000 0.000000 0.000000 14 H 0.000000 0.856137 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.850799 Mulliken charges: 1 1 C -0.153903 2 C -0.268464 3 C -0.280275 4 C -0.280273 5 C -0.268447 6 C -0.153923 7 H 0.137508 8 H 0.134646 9 H 0.137427 10 H 0.137427 11 H 0.134644 12 H 0.137508 13 H 0.143862 14 H 0.143863 15 H 0.149201 16 H 0.149201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016395 2 C 0.015382 3 C 0.001014 4 C 0.001017 5 C 0.015397 6 C -0.016415 APT charges: 1 1 C -0.153903 2 C -0.268464 3 C -0.280275 4 C -0.280273 5 C -0.268447 6 C -0.153923 7 H 0.137508 8 H 0.134646 9 H 0.137427 10 H 0.137427 11 H 0.134644 12 H 0.137508 13 H 0.143862 14 H 0.143863 15 H 0.149201 16 H 0.149201 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016395 2 C 0.015382 3 C 0.001014 4 C 0.001017 5 C 0.015397 6 C -0.016415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5319 Y= -0.0002 Z= 0.1482 Tot= 0.5521 N-N= 1.440473735308D+02 E-N=-2.461448298223D+02 KE=-2.102707330386D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057672 -1.075212 2 O -0.952642 -0.971417 3 O -0.926225 -0.941275 4 O -0.805960 -0.818315 5 O -0.751868 -0.777588 6 O -0.656475 -0.680186 7 O -0.619266 -0.613094 8 O -0.588231 -0.586456 9 O -0.530474 -0.499591 10 O -0.512344 -0.489824 11 O -0.501724 -0.505147 12 O -0.462322 -0.453847 13 O -0.461056 -0.480590 14 O -0.440193 -0.447686 15 O -0.429247 -0.457708 16 O -0.327541 -0.360863 17 O -0.325323 -0.354738 18 V 0.017333 -0.260061 19 V 0.030658 -0.254562 20 V 0.098277 -0.218320 21 V 0.184965 -0.168023 22 V 0.193663 -0.188135 23 V 0.209685 -0.151683 24 V 0.210083 -0.237070 25 V 0.216286 -0.211603 26 V 0.218249 -0.178873 27 V 0.224919 -0.243763 28 V 0.229015 -0.244552 29 V 0.234936 -0.245940 30 V 0.238255 -0.188972 31 V 0.239733 -0.207073 32 V 0.244431 -0.201722 33 V 0.244613 -0.228606 34 V 0.249272 -0.209636 Total kinetic energy from orbitals=-2.102707330386D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.504 -0.004 60.149 -7.626 -0.004 24.968 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051541 -0.000020312 -0.000055217 2 6 -0.000109133 -0.000074174 0.000030530 3 6 0.000072737 0.000046089 0.000026309 4 6 0.000078744 -0.000044407 0.000030033 5 6 -0.000101307 0.000067869 0.000025185 6 6 0.000049110 0.000029246 -0.000046788 7 1 -0.000001816 -0.000001208 -0.000000492 8 1 0.000008234 -0.000002129 0.000011484 9 1 -0.000020899 0.000001394 -0.000010481 10 1 -0.000018362 -0.000001331 -0.000009935 11 1 0.000007237 0.000000489 0.000012388 12 1 -0.000001883 0.000001613 -0.000000405 13 1 -0.000005969 0.000054185 0.000006962 14 1 -0.000009328 -0.000059190 0.000007622 15 1 -0.000001046 0.000010837 -0.000011976 16 1 0.000002141 -0.000008971 -0.000015217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109133 RMS 0.000038530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091748 RMS 0.000024003 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 --- -0.10211 0.00172 0.00749 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02700 0.02799 Eigenvalues --- 0.03030 0.03067 0.03219 0.04147 0.04156 Eigenvalues --- 0.04302 0.04756 0.04799 0.05106 0.06053 Eigenvalues --- 0.06090 0.06243 0.07165 0.08998 0.10734 Eigenvalues --- 0.11016 0.12590 0.13264 0.25789 0.25890 Eigenvalues --- 0.25935 0.26061 0.26621 0.27253 0.27333 Eigenvalues --- 0.27569 0.27904 0.28106 0.40502 0.56169 Eigenvalues --- 0.56684 0.64392 Eigenvectors required to have negative eigenvalues: R10 R4 R7 R2 D27 1 -0.59268 -0.59266 0.16039 -0.15735 -0.15615 D25 D42 D3 R13 R1 1 0.15615 0.13964 -0.13963 0.13648 0.13647 RFO step: Lambda0=4.156587708D-08 Lambda=-2.57144757D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029958 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60732 0.00009 0.00000 0.00006 0.00006 2.60738 R2 2.66633 0.00007 0.00000 0.00028 0.00028 2.66661 R3 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05918 R4 3.99606 -0.00005 0.00000 0.00021 0.00021 3.99626 R5 2.04458 0.00000 0.00000 -0.00005 -0.00005 2.04454 R6 2.05142 -0.00001 0.00000 -0.00001 -0.00001 2.05141 R7 2.61138 -0.00009 0.00000 -0.00024 -0.00024 2.61114 R8 2.04621 0.00000 0.00000 -0.00003 -0.00003 2.04619 R9 2.04726 -0.00003 0.00000 -0.00006 -0.00006 2.04720 R10 3.99592 -0.00005 0.00000 0.00034 0.00034 3.99626 R11 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R12 2.04727 -0.00004 0.00000 -0.00007 -0.00007 2.04720 R13 2.60735 0.00008 0.00000 0.00003 0.00003 2.60738 R14 2.04459 0.00000 0.00000 -0.00005 -0.00005 2.04454 R15 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R16 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05918 A1 2.10679 0.00000 0.00000 0.00005 0.00005 2.10684 A2 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A3 2.06551 0.00000 0.00000 -0.00006 -0.00006 2.06545 A4 1.74424 -0.00003 0.00000 -0.00023 -0.00024 1.74401 A5 2.11100 0.00000 0.00000 0.00013 0.00013 2.11113 A6 2.12533 0.00000 0.00000 -0.00012 -0.00012 2.12521 A7 1.78100 0.00003 0.00000 0.00034 0.00034 1.78134 A8 1.52572 -0.00001 0.00000 -0.00035 -0.00035 1.52537 A9 1.97853 0.00000 0.00000 0.00009 0.00009 1.97862 A10 1.91786 0.00004 0.00000 0.00004 0.00004 1.91790 A11 1.56379 -0.00001 0.00000 0.00022 0.00022 1.56401 A12 1.57214 0.00000 0.00000 -0.00005 -0.00005 1.57209 A13 2.10987 0.00000 0.00000 0.00026 0.00026 2.11013 A14 2.10622 -0.00003 0.00000 -0.00048 -0.00048 2.10574 A15 1.99309 0.00002 0.00000 0.00015 0.00015 1.99325 A16 1.91779 0.00004 0.00000 0.00011 0.00011 1.91790 A17 2.10985 0.00000 0.00000 0.00027 0.00027 2.11013 A18 2.10626 -0.00003 0.00000 -0.00052 -0.00052 2.10574 A19 1.56386 -0.00001 0.00000 0.00014 0.00014 1.56401 A20 1.57215 0.00000 0.00000 -0.00006 -0.00006 1.57209 A21 1.99307 0.00002 0.00000 0.00018 0.00018 1.99325 A22 1.74427 -0.00003 0.00000 -0.00027 -0.00027 1.74401 A23 1.78100 0.00003 0.00000 0.00034 0.00034 1.78134 A24 1.52574 -0.00001 0.00000 -0.00037 -0.00037 1.52537 A25 2.11097 0.00000 0.00000 0.00016 0.00016 2.11113 A26 2.12533 0.00000 0.00000 -0.00013 -0.00013 2.12521 A27 1.97854 0.00000 0.00000 0.00007 0.00007 1.97862 A28 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A29 2.06550 0.00000 0.00000 -0.00005 -0.00005 2.06545 A30 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 D1 1.04057 -0.00002 0.00000 0.00012 0.00012 1.04069 D2 2.97117 -0.00001 0.00000 0.00042 0.00042 2.97159 D3 -0.58496 0.00000 0.00000 0.00071 0.00071 -0.58425 D4 -1.91876 -0.00002 0.00000 0.00004 0.00004 -1.91871 D5 0.01184 0.00000 0.00000 0.00035 0.00035 0.01219 D6 2.73889 0.00001 0.00000 0.00064 0.00064 2.73953 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.96255 0.00001 0.00000 -0.00006 -0.00006 -2.96261 D9 2.96254 -0.00001 0.00000 0.00007 0.00007 2.96261 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -0.90874 0.00000 0.00000 -0.00008 -0.00008 -0.90882 D12 -3.05398 0.00000 0.00000 -0.00047 -0.00047 -3.05445 D13 1.23611 -0.00002 0.00000 -0.00062 -0.00062 1.23549 D14 -3.08760 0.00000 0.00000 -0.00026 -0.00026 -3.08785 D15 1.05035 0.00000 0.00000 -0.00064 -0.00064 1.04971 D16 -0.94274 -0.00002 0.00000 -0.00080 -0.00080 -0.94354 D17 1.21737 0.00000 0.00000 -0.00028 -0.00028 1.21709 D18 -0.92787 0.00000 0.00000 -0.00067 -0.00067 -0.92854 D19 -2.92096 -0.00002 0.00000 -0.00082 -0.00082 -2.92179 D20 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D21 -1.78006 -0.00002 0.00000 -0.00036 -0.00036 -1.78043 D22 1.78870 0.00001 0.00000 -0.00023 -0.00023 1.78847 D23 1.77997 0.00002 0.00000 0.00046 0.00046 1.78043 D24 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00000 D25 -2.71449 0.00003 0.00000 0.00020 0.00020 -2.71429 D26 -1.78878 -0.00001 0.00000 0.00031 0.00031 -1.78847 D27 2.71437 -0.00003 0.00000 -0.00008 -0.00008 2.71429 D28 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D29 0.90878 0.00000 0.00000 0.00004 0.00004 0.90882 D30 3.08762 0.00000 0.00000 0.00024 0.00024 3.08785 D31 -1.21733 0.00000 0.00000 0.00025 0.00025 -1.21709 D32 3.05402 0.00000 0.00000 0.00042 0.00042 3.05445 D33 -1.05033 0.00000 0.00000 0.00062 0.00062 -1.04971 D34 0.92791 0.00000 0.00000 0.00063 0.00063 0.92854 D35 -1.23609 0.00002 0.00000 0.00060 0.00060 -1.23549 D36 0.94274 0.00002 0.00000 0.00080 0.00080 0.94354 D37 2.92098 0.00002 0.00000 0.00081 0.00081 2.92179 D38 -1.04065 0.00003 0.00000 -0.00004 -0.00004 -1.04069 D39 1.91870 0.00002 0.00000 0.00001 0.00001 1.91871 D40 -2.97125 0.00001 0.00000 -0.00035 -0.00035 -2.97159 D41 -0.01190 0.00000 0.00000 -0.00029 -0.00029 -0.01219 D42 0.58493 0.00000 0.00000 -0.00068 -0.00068 0.58425 D43 -2.73891 -0.00001 0.00000 -0.00062 -0.00062 -2.73953 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001093 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-1.077894D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.411 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0834 -DE/DX = 0.0 ! ! R10 R(4,5) 2.1145 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0834 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3798 -DE/DX = 0.0001 ! ! R14 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R15 R(5,16) 1.0856 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7101 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1401 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3449 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9378 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9511 -DE/DX = 0.0 ! ! A6 A(1,2,15) 121.7725 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.044 -DE/DX = 0.0 ! ! A8 A(3,2,15) 87.4175 -DE/DX = 0.0 ! ! A9 A(8,2,15) 113.3615 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8852 -DE/DX = 0.0 ! ! A11 A(2,3,9) 89.5986 -DE/DX = 0.0 ! ! A12 A(2,3,13) 90.077 -DE/DX = 0.0 ! ! A13 A(4,3,9) 120.8865 -DE/DX = 0.0 ! ! A14 A(4,3,13) 120.6775 -DE/DX = 0.0 ! ! A15 A(9,3,13) 114.1958 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.8812 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.8858 -DE/DX = 0.0 ! ! A18 A(3,4,14) 120.6796 -DE/DX = 0.0 ! ! A19 A(5,4,10) 89.6028 -DE/DX = 0.0 ! ! A20 A(5,4,14) 90.0774 -DE/DX = 0.0 ! ! A21 A(10,4,14) 114.1944 -DE/DX = 0.0 ! ! A22 A(4,5,6) 99.9396 -DE/DX = 0.0 ! ! A23 A(4,5,11) 102.0438 -DE/DX = 0.0 ! ! A24 A(4,5,16) 87.4186 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.9495 -DE/DX = 0.0 ! ! A26 A(6,5,16) 121.7726 -DE/DX = 0.0 ! ! A27 A(11,5,16) 113.3622 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7112 -DE/DX = 0.0 ! ! A29 A(1,6,12) 118.3447 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1394 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6205 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2355 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -33.5157 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -109.9367 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.6783 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 156.9271 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.7418 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.741 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.001 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.067 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -174.9801 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) 70.824 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -176.9062 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 60.1806 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) -54.0153 -DE/DX = 0.0 ! ! D17 D(15,2,3,4) 69.7502 -DE/DX = 0.0 ! ! D18 D(15,2,3,9) -53.163 -DE/DX = 0.0 ! ! D19 D(15,2,3,13) -167.3589 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.0016 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -101.9901 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) 102.485 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 101.9848 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0037 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -155.5286 -DE/DX = 0.0 ! ! D26 D(13,3,4,5) -102.4895 -DE/DX = 0.0 ! ! D27 D(13,3,4,10) 155.5219 -DE/DX = 0.0 ! ! D28 D(13,3,4,14) -0.0029 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 52.0694 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 176.9074 -DE/DX = 0.0 ! ! D31 D(3,4,5,16) -69.7481 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) 174.9826 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -60.1794 -DE/DX = 0.0 ! ! D34 D(10,4,5,16) 53.1651 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) -70.823 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) 54.015 -DE/DX = 0.0 ! ! D37 D(14,4,5,16) 167.3596 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -59.6248 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 109.9336 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -170.24 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) -0.6816 -DE/DX = 0.0 ! ! D42 D(16,5,6,1) 33.5138 -DE/DX = 0.0 ! ! D43 D(16,5,6,12) -156.9278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897833 0.232198 0.000000 2 6 0 0.017371 -0.472823 0.794609 3 6 0 -1.819003 0.245648 0.030964 4 6 0 -1.819595 1.627531 0.030957 5 6 0 0.016126 2.347417 0.794639 6 6 0 0.897209 1.643159 0.000014 7 1 0 1.484336 -0.284894 -0.758974 8 1 0 -0.096046 -1.543251 0.685402 9 1 0 -2.346026 -0.310423 0.796150 10 1 0 -2.347150 2.183148 0.796112 11 1 0 -0.098148 3.417761 0.685465 12 1 0 1.483268 2.160780 -0.758941 13 1 0 -1.655448 -0.307024 -0.886356 14 1 0 -1.656469 2.180371 -0.886347 15 1 0 -0.298093 -0.103348 1.765391 16 1 0 -0.299040 1.977645 1.765414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379736 0.000000 3 C 2.717046 2.114621 0.000000 4 C 3.054886 2.892939 1.381883 0.000000 5 C 2.425492 2.820240 2.892807 2.114549 0.000000 6 C 1.410961 2.425464 3.054800 2.717025 1.379752 7 H 1.089684 2.144976 3.437663 3.898374 3.390931 8 H 2.147042 1.081945 2.568468 3.667803 3.893817 9 H 3.383920 2.368971 1.082810 2.149027 3.555823 10 H 3.869097 3.556001 2.149022 1.082814 2.368979 11 H 3.407294 3.893829 3.667699 2.568401 1.081949 12 H 2.153637 3.390905 3.898291 3.437615 2.144982 13 H 2.756017 2.377279 1.083362 2.147303 3.558927 14 H 3.332484 3.559044 2.147331 1.083369 2.377224 15 H 2.158573 1.085563 2.333067 2.884297 2.654683 16 H 2.756044 2.654689 2.884167 2.333026 1.085571 6 7 8 9 10 6 C 0.000000 7 H 2.153641 0.000000 8 H 3.407275 2.483403 0.000000 9 H 3.868965 4.134094 2.567984 0.000000 10 H 3.383966 4.815580 4.354971 2.493571 0.000000 11 H 2.147042 4.277887 4.961012 4.354832 2.567980 12 H 1.089683 2.445674 4.277874 4.815459 4.134101 13 H 3.332405 3.142445 2.535826 1.818718 3.083846 14 H 2.755994 3.994798 4.332514 3.083884 1.818713 15 H 2.756010 3.095550 1.811221 2.275157 3.219658 16 H 2.158594 3.830411 3.688406 3.219453 2.275199 11 12 13 14 15 11 H 0.000000 12 H 2.483382 0.000000 13 H 4.332416 3.994725 0.000000 14 H 2.535762 3.142382 2.487395 0.000000 15 H 3.688418 3.830375 2.985910 3.753968 0.000000 16 H 1.811238 3.095566 3.753857 2.985891 2.080993 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 1.260642 -0.704965 -0.285009 2 6 0 0.380181 -1.409987 0.509600 3 6 0 -1.456194 -0.691518 -0.254045 4 6 0 -1.456788 0.690365 -0.254052 5 6 0 0.378933 1.410253 0.509630 6 6 0 1.260016 0.705996 -0.284995 7 1 0 1.847145 -1.222056 -1.043983 8 1 0 0.266765 -2.480415 0.400393 9 1 0 -1.983217 -1.247589 0.511141 10 1 0 -1.984343 1.245982 0.511103 11 1 0 0.264657 2.480597 0.400456 12 1 0 1.846075 1.223618 -1.043950 13 1 0 -1.292639 -1.244189 -1.171365 14 1 0 -1.293662 1.243206 -1.171356 15 1 0 0.064716 -1.040512 1.480382 16 1 0 0.063767 1.040481 1.480405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996356 3.8660895 2.4556625 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C6H10|AF2115|12-Dec-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.89783281,0.23219814,0. |C,0.01737081,-0.47282286,0.794609|C,-1.81900319,0.24564814,0.030964|C ,-1.81959519,1.62753114,0.030957|C,0.01612581,2.34741714,0.794639|C,0. 89720881,1.64315914,0.000014|H,1.48433581,-0.28489386,-0.758974|H,-0.0 9604619,-1.54325086,0.685402|H,-2.34602619,-0.31042286,0.79615|H,-2.34 715019,2.18314814,0.796112|H,-0.09814819,3.41776114,0.685465|H,1.48326 781,2.16078014,-0.758941|H,-1.65544819,-0.30702386,-0.886356|H,-1.6564 6919,2.18037114,-0.886347|H,-0.29809319,-0.10334786,1.765391|H,-0.2990 4019,1.97764514,1.765414||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128 603|RMSD=7.717e-009|RMSF=3.853e-005|Dipole=-0.2092542,-0.0000648,0.058 301|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:08:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\STEP3PM6Q.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.89783281,0.23219814,0. C,0,0.01737081,-0.47282286,0.794609 C,0,-1.81900319,0.24564814,0.030964 C,0,-1.81959519,1.62753114,0.030957 C,0,0.01612581,2.34741714,0.794639 C,0,0.89720881,1.64315914,0.000014 H,0,1.48433581,-0.28489386,-0.758974 H,0,-0.09604619,-1.54325086,0.685402 H,0,-2.34602619,-0.31042286,0.79615 H,0,-2.34715019,2.18314814,0.796112 H,0,-0.09814819,3.41776114,0.685465 H,0,1.48326781,2.16078014,-0.758941 H,0,-1.65544819,-0.30702386,-0.886356 H,0,-1.65646919,2.18037114,-0.886347 H,0,-0.29809319,-0.10334786,1.765391 H,0,-0.29904019,1.97764514,1.765414 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.411 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0828 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0834 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.1145 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.0834 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7101 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1401 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.3449 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.9378 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9511 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 121.7725 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.044 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 87.4175 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 113.3615 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.8852 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 89.5986 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 90.077 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 120.8865 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 120.6775 calculate D2E/DX2 analytically ! ! A15 A(9,3,13) 114.1958 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.8812 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.8858 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 120.6796 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 89.6028 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 90.0774 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 114.1944 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 99.9396 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 102.0438 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 87.4186 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.9495 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 121.7726 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 113.3622 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.7112 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 118.3447 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.1394 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 59.6205 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2355 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -33.5157 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -109.9367 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.6783 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 156.9271 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -169.7418 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 169.741 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.001 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -52.067 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -174.9801 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) 70.824 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -176.9062 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 60.1806 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,13) -54.0153 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,4) 69.7502 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,9) -53.163 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,13) -167.3589 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.0016 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -101.9901 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) 102.485 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 101.9848 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.0037 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) -155.5286 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,5) -102.4895 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,10) 155.5219 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,14) -0.0029 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 52.0694 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 176.9074 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,16) -69.7481 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) 174.9826 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) -60.1794 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,16) 53.1651 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,6) -70.823 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) 54.015 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,16) 167.3596 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -59.6248 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 109.9336 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -170.24 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) -0.6816 calculate D2E/DX2 analytically ! ! D42 D(16,5,6,1) 33.5138 calculate D2E/DX2 analytically ! ! D43 D(16,5,6,12) -156.9278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897833 0.232198 0.000000 2 6 0 0.017371 -0.472823 0.794609 3 6 0 -1.819003 0.245648 0.030964 4 6 0 -1.819595 1.627531 0.030957 5 6 0 0.016126 2.347417 0.794639 6 6 0 0.897209 1.643159 0.000014 7 1 0 1.484336 -0.284894 -0.758974 8 1 0 -0.096046 -1.543251 0.685402 9 1 0 -2.346026 -0.310423 0.796150 10 1 0 -2.347150 2.183148 0.796112 11 1 0 -0.098148 3.417761 0.685465 12 1 0 1.483268 2.160780 -0.758941 13 1 0 -1.655448 -0.307024 -0.886356 14 1 0 -1.656469 2.180371 -0.886347 15 1 0 -0.298093 -0.103348 1.765391 16 1 0 -0.299040 1.977645 1.765414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379736 0.000000 3 C 2.717046 2.114621 0.000000 4 C 3.054886 2.892939 1.381883 0.000000 5 C 2.425492 2.820240 2.892807 2.114549 0.000000 6 C 1.410961 2.425464 3.054800 2.717025 1.379752 7 H 1.089684 2.144976 3.437663 3.898374 3.390931 8 H 2.147042 1.081945 2.568468 3.667803 3.893817 9 H 3.383920 2.368971 1.082810 2.149027 3.555823 10 H 3.869097 3.556001 2.149022 1.082814 2.368979 11 H 3.407294 3.893829 3.667699 2.568401 1.081949 12 H 2.153637 3.390905 3.898291 3.437615 2.144982 13 H 2.756017 2.377279 1.083362 2.147303 3.558927 14 H 3.332484 3.559044 2.147331 1.083369 2.377224 15 H 2.158573 1.085563 2.333067 2.884297 2.654683 16 H 2.756044 2.654689 2.884167 2.333026 1.085571 6 7 8 9 10 6 C 0.000000 7 H 2.153641 0.000000 8 H 3.407275 2.483403 0.000000 9 H 3.868965 4.134094 2.567984 0.000000 10 H 3.383966 4.815580 4.354971 2.493571 0.000000 11 H 2.147042 4.277887 4.961012 4.354832 2.567980 12 H 1.089683 2.445674 4.277874 4.815459 4.134101 13 H 3.332405 3.142445 2.535826 1.818718 3.083846 14 H 2.755994 3.994798 4.332514 3.083884 1.818713 15 H 2.756010 3.095550 1.811221 2.275157 3.219658 16 H 2.158594 3.830411 3.688406 3.219453 2.275199 11 12 13 14 15 11 H 0.000000 12 H 2.483382 0.000000 13 H 4.332416 3.994725 0.000000 14 H 2.535762 3.142382 2.487395 0.000000 15 H 3.688418 3.830375 2.985910 3.753968 0.000000 16 H 1.811238 3.095566 3.753857 2.985891 2.080993 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 1.260642 -0.704965 -0.285009 2 6 0 0.380181 -1.409987 0.509600 3 6 0 -1.456194 -0.691518 -0.254045 4 6 0 -1.456788 0.690365 -0.254052 5 6 0 0.378933 1.410253 0.509630 6 6 0 1.260016 0.705996 -0.284995 7 1 0 1.847145 -1.222056 -1.043983 8 1 0 0.266765 -2.480415 0.400393 9 1 0 -1.983217 -1.247589 0.511141 10 1 0 -1.984343 1.245982 0.511103 11 1 0 0.264657 2.480597 0.400456 12 1 0 1.846075 1.223618 -1.043950 13 1 0 -1.292639 -1.244189 -1.171365 14 1 0 -1.293662 1.243206 -1.171356 15 1 0 0.064716 -1.040512 1.480382 16 1 0 0.063767 1.040481 1.480405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996356 3.8660895 2.4556625 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.382267769522 -1.332190129237 -0.538588955408 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.718437164697 -2.664488542483 0.963004437319 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.751808246018 -1.306778883395 -0.480075475429 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.752929797324 1.304601533080 -0.480088703512 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.716078672994 2.664992683971 0.963061129103 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.381085687357 1.334139743665 -0.538562499242 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.490598875891 -2.309351192167 -1.972841957388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.504112290707 -4.687304540006 0.756633115524 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.747736241572 -2.357601864451 0.965916505289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.749865406605 2.354564416147 0.965844695696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 0.500129914234 4.687649477637 0.756752168271 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.488575633730 2.312302875960 -1.972779596426 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.442732955146 -2.351177269353 -2.213559051648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.444667465724 2.349318062860 -2.213542044112 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.122295842335 -1.966282626368 2.797516552054 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 0.120502004784 1.966224226140 2.797560015755 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 144.0473735308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 1\STEP3PM6Q.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860287456 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.00D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.92D-09 Max=4.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95264 -0.92623 -0.80596 -0.75187 Alpha occ. eigenvalues -- -0.65647 -0.61927 -0.58823 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50172 -0.46232 -0.46106 -0.44019 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09828 0.18497 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21008 0.21629 0.21825 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23494 0.23825 0.23973 0.24443 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95264 -0.92623 -0.80596 -0.75187 1 1 C 1S 0.42091 -0.30397 -0.28775 -0.26953 0.18323 2 1PX -0.08922 -0.01586 0.08304 -0.14984 0.01606 3 1PY 0.06853 -0.06945 0.20471 -0.20404 -0.12118 4 1PZ 0.05899 -0.01157 -0.06467 0.17736 0.00871 5 2 C 1S 0.34940 -0.08913 -0.47055 0.36871 0.04136 6 1PX 0.04149 -0.11786 -0.05601 -0.05839 0.16482 7 1PY 0.09848 -0.03985 0.01114 -0.08499 0.02316 8 1PZ -0.05786 0.03547 0.05755 0.12099 -0.05068 9 3 C 1S 0.27683 0.50624 -0.11947 -0.12817 -0.40899 10 1PX 0.04591 -0.04489 -0.03285 0.05746 0.03682 11 1PY 0.06279 0.14398 0.08515 -0.08316 0.27842 12 1PZ 0.01260 -0.00501 -0.01093 0.06216 0.00317 13 4 C 1S 0.27683 0.50628 0.11931 -0.12815 0.40899 14 1PX 0.04596 -0.04476 0.03281 0.05739 -0.03706 15 1PY -0.06276 -0.14399 0.08522 0.08322 0.27839 16 1PZ 0.01260 -0.00501 0.01094 0.06216 -0.00317 17 5 C 1S 0.34939 -0.08897 0.47059 0.36871 -0.04137 18 1PX 0.04157 -0.11789 0.05604 -0.05846 -0.16484 19 1PY -0.09844 0.03975 0.01118 0.08493 0.02303 20 1PZ -0.05786 0.03545 -0.05756 0.12099 0.05067 21 6 C 1S 0.42090 -0.30387 0.28786 -0.26953 -0.18323 22 1PX -0.08916 -0.01595 -0.08321 -0.15001 -0.01595 23 1PY -0.06861 0.06950 0.20461 0.20390 -0.12119 24 1PZ 0.05899 -0.01155 0.06468 0.17736 -0.00872 25 7 H 1S 0.13876 -0.12362 -0.13516 -0.18300 0.11913 26 8 H 1S 0.12147 -0.01620 -0.22681 0.21652 -0.00737 27 9 H 1S 0.11315 0.21076 -0.07939 -0.01912 -0.28965 28 10 H 1S 0.11315 0.21079 0.07931 -0.01911 0.28965 29 11 H 1S 0.12147 -0.01613 0.22682 0.21651 0.00737 30 12 H 1S 0.13876 -0.12358 0.13521 -0.18300 -0.11912 31 13 H 1S 0.11881 0.19662 -0.08213 -0.05944 -0.27199 32 14 H 1S 0.11881 0.19664 0.08207 -0.05942 0.27200 33 15 H 1S 0.16151 -0.00765 -0.17525 0.23629 -0.03395 34 16 H 1S 0.16150 -0.00759 0.17525 0.23628 0.03393 6 7 8 9 10 O O O O O Eigenvalues -- -0.65647 -0.61927 -0.58823 -0.53047 -0.51234 1 1 C 1S -0.28057 0.00140 0.02503 -0.01985 -0.01981 2 1PX -0.07054 0.13041 0.20775 0.18627 0.14051 3 1PY 0.16661 -0.29714 0.03817 0.28625 -0.05509 4 1PZ 0.11739 -0.23172 -0.13233 -0.15982 -0.07097 5 2 C 1S 0.23980 0.06006 -0.00922 -0.00424 0.02879 6 1PX -0.14985 0.01555 -0.08316 -0.24077 -0.00990 7 1PY -0.11923 -0.34617 -0.09877 -0.04818 -0.04919 8 1PZ 0.25303 -0.15541 0.15898 0.30668 0.14812 9 3 C 1S -0.14381 0.01036 -0.00318 -0.02072 0.02210 10 1PX 0.03181 -0.00556 -0.20001 0.10977 0.11556 11 1PY 0.09368 -0.09582 -0.04466 -0.19127 0.56125 12 1PZ 0.04972 -0.13623 0.42615 -0.22217 -0.03040 13 4 C 1S 0.14382 0.01034 -0.00318 -0.02072 0.02212 14 1PX -0.03190 -0.00564 -0.20006 0.10961 0.11604 15 1PY 0.09366 0.09580 0.04449 0.19136 -0.56115 16 1PZ -0.04974 -0.13622 0.42615 -0.22216 -0.03036 17 5 C 1S -0.23980 0.06006 -0.00922 -0.00423 0.02881 18 1PX 0.14995 0.01526 -0.08324 -0.24082 -0.00992 19 1PY -0.11909 0.34619 0.09869 0.04798 0.04894 20 1PZ -0.25304 -0.15539 0.15899 0.30668 0.14816 21 6 C 1S 0.28057 0.00139 0.02504 -0.01987 -0.01978 22 1PX 0.07040 0.13015 0.20779 0.18651 0.14040 23 1PY 0.16668 0.29725 -0.03798 -0.28609 0.05521 24 1PZ -0.11739 -0.23170 -0.13233 -0.15982 -0.07089 25 7 H 1S -0.25959 0.24397 0.13832 0.04702 0.10233 26 8 H 1S 0.18736 0.26312 0.05769 0.03516 0.03396 27 9 H 1S -0.07763 -0.02115 0.28208 -0.07444 -0.25528 28 10 H 1S 0.07763 -0.02117 0.28208 -0.07444 -0.25526 29 11 H 1S -0.18736 0.26312 0.05768 0.03517 0.03379 30 12 H 1S 0.25960 0.24396 0.13833 0.04701 0.10227 31 13 H 1S -0.12477 0.11916 -0.24206 0.19900 -0.16984 32 14 H 1S 0.12478 0.11914 -0.24205 0.19900 -0.16986 33 15 H 1S 0.24398 -0.14800 0.10478 0.23676 0.10549 34 16 H 1S -0.24399 -0.14799 0.10478 0.23676 0.10558 11 12 13 14 15 O O O O O Eigenvalues -- -0.50172 -0.46232 -0.46106 -0.44019 -0.42925 1 1 C 1S 0.06371 0.02304 0.06558 0.04695 0.02029 2 1PX -0.14265 0.28439 0.25150 0.04246 0.14720 3 1PY 0.00394 -0.18504 -0.02550 0.38688 0.00537 4 1PZ 0.20127 0.27628 -0.20650 0.19859 -0.13752 5 2 C 1S 0.05072 -0.00702 -0.05275 0.00571 -0.01052 6 1PX 0.08740 0.31300 -0.11356 0.07451 -0.10589 7 1PY 0.48466 0.04658 0.01118 -0.32990 0.05684 8 1PZ 0.11788 0.22596 0.29485 -0.03725 0.23683 9 3 C 1S 0.02243 0.01008 -0.00106 0.00358 -0.00035 10 1PX -0.00034 -0.30306 -0.11934 -0.16867 0.15841 11 1PY -0.00342 -0.03447 0.00179 0.10862 0.00095 12 1PZ 0.04554 -0.18963 0.26968 -0.04938 -0.37583 13 4 C 1S -0.02241 0.01009 0.00108 0.00358 0.00034 14 1PX 0.00036 -0.30331 0.11891 -0.16861 -0.15835 15 1PY -0.00369 0.03421 0.00195 -0.10876 0.00084 16 1PZ -0.04556 -0.18915 -0.26996 -0.04931 0.37587 17 5 C 1S -0.05071 -0.00709 0.05273 0.00572 0.01053 18 1PX -0.08777 0.31290 0.11405 0.07431 0.10577 19 1PY 0.48462 -0.04639 0.01116 0.32998 0.05684 20 1PZ -0.11777 0.22641 -0.29449 -0.03733 -0.23685 21 6 C 1S -0.06372 0.02314 -0.06555 0.04694 -0.02030 22 1PX 0.14275 0.28457 -0.25103 0.04272 -0.14728 23 1PY 0.00411 0.18532 -0.02538 -0.38685 0.00533 24 1PZ -0.20126 0.27601 0.20692 0.19867 0.13740 25 7 H 1S -0.12682 0.05441 0.27273 -0.22238 0.16192 26 8 H 1S -0.34737 -0.08509 -0.05379 0.26966 -0.06261 27 9 H 1S 0.03504 0.02488 0.20550 -0.00886 -0.28241 28 10 H 1S -0.03515 0.02526 -0.20546 -0.00880 0.28242 29 11 H 1S 0.34739 -0.08520 0.05362 0.26969 0.06255 30 12 H 1S 0.12686 0.05479 -0.27261 -0.22247 -0.16187 31 13 H 1S -0.02454 0.09193 -0.19966 -0.03128 0.27940 32 14 H 1S 0.02447 0.09157 0.19980 -0.03133 -0.27941 33 15 H 1S 0.18674 0.09114 0.20046 -0.15837 0.18454 34 16 H 1S -0.18669 0.09145 -0.20030 -0.15845 -0.18451 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32532 0.01733 0.03066 0.09828 1 1 C 1S -0.00050 0.00638 -0.00423 -0.01678 -0.05370 2 1PX 0.20715 0.34137 -0.22868 -0.34371 -0.30364 3 1PY -0.03525 -0.02166 0.04727 0.00918 0.00274 4 1PZ 0.25475 0.29619 -0.20890 -0.29269 -0.29858 5 2 C 1S -0.05766 -0.04431 -0.08135 0.01820 -0.04928 6 1PX 0.46815 0.03405 0.47986 0.03022 0.34798 7 1PY -0.16019 -0.03781 -0.14469 0.00642 -0.09820 8 1PZ 0.26417 -0.04320 0.28355 0.02149 0.17983 9 3 C 1S 0.02569 0.07503 0.04542 -0.07008 0.05846 10 1PX -0.21714 0.47782 0.21448 -0.48713 0.34854 11 1PY -0.02303 -0.09967 -0.04207 0.07004 -0.05617 12 1PZ -0.10847 0.18590 0.09093 -0.19682 0.14636 13 4 C 1S -0.02537 0.07513 0.04537 0.07011 -0.05846 14 1PX 0.21921 0.47676 0.21415 0.48717 -0.34851 15 1PY -0.02239 0.10018 0.04223 0.07048 -0.05647 16 1PZ 0.10928 0.18547 0.09082 0.19689 -0.14639 17 5 C 1S 0.05747 -0.04457 -0.08134 -0.01824 0.04929 18 1PX -0.46785 0.03604 0.47973 -0.02997 -0.34792 19 1PY -0.16039 0.03853 0.14506 0.00648 -0.09849 20 1PZ -0.26436 -0.04206 0.28356 -0.02134 -0.17986 21 6 C 1S 0.00053 0.00638 -0.00423 0.01678 0.05370 22 1PX -0.20562 0.34226 -0.22880 0.34358 0.30364 23 1PY -0.03534 0.02211 -0.04748 0.00945 0.00300 24 1PZ -0.25345 0.29730 -0.20903 0.29258 0.29859 25 7 H 1S -0.05383 -0.00651 -0.03361 0.01098 0.00098 26 8 H 1S 0.04140 0.00862 0.00705 0.00185 -0.02135 27 9 H 1S 0.05227 0.00994 0.04855 0.04301 0.00084 28 10 H 1S -0.05223 0.01018 0.04858 -0.04300 -0.00084 29 11 H 1S -0.04136 0.00879 0.00706 -0.00186 0.02135 30 12 H 1S 0.05378 -0.00675 -0.03360 -0.01100 -0.00098 31 13 H 1S 0.07569 0.02331 0.04275 0.03127 -0.00194 32 14 H 1S -0.07558 0.02362 0.04277 -0.03124 0.00193 33 15 H 1S -0.00686 -0.09706 0.01203 0.07279 0.01740 34 16 H 1S 0.00643 -0.09709 0.01206 -0.07279 -0.01739 21 22 23 24 25 V V V V V Eigenvalues -- 0.18497 0.19366 0.20969 0.21008 0.21629 1 1 C 1S 0.14309 0.07208 -0.00632 0.02419 -0.24177 2 1PX 0.05700 -0.29672 0.00664 -0.00122 0.07211 3 1PY 0.56915 -0.06235 -0.03704 -0.01735 0.15069 4 1PZ -0.04744 0.29514 0.00632 0.00467 -0.06962 5 2 C 1S 0.03966 -0.14402 -0.02912 -0.01881 0.14507 6 1PX 0.13015 -0.22012 -0.00104 -0.00926 0.10923 7 1PY 0.22610 -0.08944 0.00195 -0.04019 0.40399 8 1PZ -0.02703 0.31185 -0.00548 -0.01838 0.08014 9 3 C 1S 0.01090 0.00309 0.20558 -0.02465 0.01613 10 1PX 0.00025 0.01142 0.06767 0.17214 0.00060 11 1PY 0.02364 -0.00185 0.62753 0.02222 -0.01615 12 1PZ 0.00051 -0.00451 0.02621 -0.39928 -0.04789 13 4 C 1S -0.01090 0.00309 -0.20551 -0.02524 0.01613 14 1PX -0.00027 0.01143 -0.06874 0.17199 0.00057 15 1PY 0.02364 0.00187 0.62754 -0.02015 0.01619 16 1PZ -0.00050 -0.00450 -0.02499 -0.39939 -0.04790 17 5 C 1S -0.03966 -0.14404 0.02917 -0.01871 0.14526 18 1PX -0.13034 -0.22023 0.00105 -0.00928 0.10973 19 1PY 0.22601 0.08926 0.00185 0.04020 -0.40397 20 1PZ 0.02705 0.31188 0.00552 -0.01836 0.07990 21 6 C 1S -0.14308 0.07214 0.00627 0.02420 -0.24209 22 1PX -0.05752 -0.29680 -0.00661 -0.00125 0.07243 23 1PY 0.56911 0.06206 -0.03709 0.01724 -0.15061 24 1PZ 0.04745 0.29515 -0.00633 0.00465 -0.06975 25 7 H 1S 0.11092 0.31081 -0.01447 -0.02083 0.16602 26 8 H 1S 0.24696 0.04554 0.02655 -0.02834 0.29848 27 9 H 1S 0.00908 0.00535 0.16473 0.41268 0.02825 28 10 H 1S -0.00909 0.00534 -0.16600 0.41218 0.02824 29 11 H 1S -0.24697 0.04555 -0.02649 -0.02844 0.29837 30 12 H 1S -0.11091 0.31079 0.01452 -0.02078 0.16609 31 13 H 1S 0.00330 -0.00743 0.16675 -0.36538 -0.06345 32 14 H 1S -0.00330 -0.00743 -0.16563 -0.36595 -0.06348 33 15 H 1S -0.07517 -0.20583 0.01947 0.03882 -0.28598 34 16 H 1S 0.07517 -0.20584 -0.01956 0.03875 -0.28589 26 27 28 29 30 V V V V V Eigenvalues -- 0.21825 0.22492 0.22901 0.23494 0.23825 1 1 C 1S 0.35189 -0.34070 -0.00645 -0.07422 -0.15160 2 1PX -0.24883 -0.13130 0.05829 -0.04251 0.07888 3 1PY -0.03126 -0.05540 0.03323 0.00432 -0.28461 4 1PZ 0.17401 0.15534 -0.08050 0.07035 -0.10178 5 2 C 1S -0.21320 0.16721 0.39968 -0.00846 -0.18642 6 1PX -0.23195 -0.01906 -0.04574 -0.01069 0.05083 7 1PY -0.03861 0.11565 -0.14252 0.01589 0.36978 8 1PZ 0.34161 0.15083 0.14483 -0.01118 0.00786 9 3 C 1S -0.00711 0.08923 0.09931 -0.47081 -0.02625 10 1PX 0.01917 -0.03859 -0.02250 0.13161 -0.00526 11 1PY -0.00757 0.02370 -0.06803 -0.03071 -0.04014 12 1PZ 0.00282 0.01450 -0.01960 -0.06141 0.02964 13 4 C 1S 0.00710 -0.08926 0.09933 0.47089 0.02624 14 1PX -0.01917 0.03859 -0.02257 -0.13160 0.00529 15 1PY -0.00760 0.02371 0.06801 -0.03076 -0.04015 16 1PZ -0.00278 -0.01451 -0.01962 0.06141 -0.02963 17 5 C 1S 0.21310 -0.16732 0.39968 0.00838 0.18636 18 1PX 0.23189 0.01901 -0.04586 0.01070 -0.05113 19 1PY -0.03808 0.11558 0.14257 0.01587 0.36967 20 1PZ -0.34164 -0.15090 0.14482 0.01116 -0.00785 21 6 C 1S -0.35171 0.34064 -0.00627 0.07423 0.15161 22 1PX 0.24876 0.13135 0.05837 0.04250 -0.07862 23 1PY -0.03093 -0.05531 -0.03323 0.00437 -0.28466 24 1PZ -0.17392 -0.15533 -0.08057 -0.07034 0.10176 25 7 H 1S -0.04777 0.39974 -0.05162 0.11435 -0.11036 26 8 H 1S 0.14868 0.00104 -0.38421 0.00065 0.43412 27 9 H 1S 0.00308 -0.07188 -0.07829 0.40715 -0.02399 28 10 H 1S -0.00310 0.07193 -0.07830 -0.40724 0.02399 29 11 H 1S -0.14893 -0.00088 -0.38428 -0.00057 -0.43402 30 12 H 1S 0.04769 -0.39968 -0.05180 -0.11435 0.11033 31 13 H 1S 0.00448 -0.03618 -0.10367 0.25399 0.01893 32 14 H 1S -0.00442 0.03620 -0.10370 -0.25405 -0.01891 33 15 H 1S -0.20183 -0.31389 -0.32135 -0.00311 0.02462 34 16 H 1S 0.20201 0.31400 -0.32129 0.00317 -0.02460 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24443 0.24461 0.24927 1 1 C 1S -0.29825 -0.01290 0.01759 -0.06279 2 1PX -0.06812 0.01020 0.03849 -0.19809 3 1PY 0.24345 -0.02389 -0.01489 0.05191 4 1PZ 0.12815 -0.01378 -0.02860 0.26134 5 2 C 1S 0.09244 0.00090 0.10180 -0.31175 6 1PX 0.12671 0.00459 -0.04623 0.02342 7 1PY -0.14305 0.02465 0.01112 -0.08947 8 1PZ -0.22881 0.01037 0.05692 -0.17358 9 3 C 1S -0.04506 0.10589 -0.35941 0.06471 10 1PX 0.00375 0.16418 0.05189 0.01024 11 1PY 0.03319 0.00517 0.27295 -0.01625 12 1PZ 0.00748 -0.45128 0.04817 0.00152 13 4 C 1S -0.04503 -0.10715 -0.35894 -0.06465 14 1PX 0.00377 -0.16400 0.05266 -0.01024 15 1PY -0.03320 0.00408 -0.27293 -0.01621 16 1PZ 0.00748 0.45139 0.04661 -0.00153 17 5 C 1S 0.09247 -0.00054 0.10187 0.31167 18 1PX 0.12658 -0.00477 -0.04621 -0.02334 19 1PY 0.14319 0.02461 -0.01126 -0.08949 20 1PZ -0.22877 -0.01017 0.05699 0.17356 21 6 C 1S -0.29824 0.01296 0.01758 0.06281 22 1PX -0.06793 -0.01004 0.03857 0.19803 23 1PY -0.24353 -0.02385 0.01502 0.05211 24 1PZ 0.12815 0.01367 -0.02872 -0.26132 25 7 H 1S 0.39636 -0.01068 -0.05127 0.28382 26 8 H 1S -0.19914 0.02472 -0.06183 0.10430 27 9 H 1S 0.04079 0.27234 0.33093 -0.05622 28 10 H 1S 0.04077 -0.27114 0.33179 0.05615 29 11 H 1S -0.19917 -0.02494 -0.06177 -0.10425 30 12 H 1S 0.39638 0.01050 -0.05140 -0.28382 31 13 H 1S 0.04563 -0.42531 0.37500 -0.05638 32 14 H 1S 0.04562 0.42658 0.37346 0.05631 33 15 H 1S 0.17200 -0.01584 -0.12838 0.38432 34 16 H 1S 0.17196 0.01538 -0.12851 -0.38425 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10053 2 1PX 0.05280 1.00958 3 1PY -0.02898 -0.02692 0.99309 4 1PZ -0.03460 -0.00525 0.02303 1.05071 5 2 C 1S 0.29853 -0.36406 -0.23898 0.25170 1.12396 6 1PX 0.33395 0.19631 -0.30658 0.62746 -0.03118 7 1PY 0.25624 -0.34414 -0.06676 0.12786 -0.03049 8 1PZ -0.27029 0.51628 0.18091 0.07684 0.03544 9 3 C 1S -0.00180 0.02101 -0.00429 0.02366 0.01375 10 1PX -0.00221 -0.00766 -0.00050 -0.01323 0.13466 11 1PY 0.00068 -0.02387 0.00598 -0.02095 -0.01937 12 1PZ 0.00571 0.00274 -0.00785 0.00325 0.04806 13 4 C 1S -0.00625 0.03934 -0.00578 0.02949 -0.00426 14 1PX -0.01331 0.21621 -0.02316 0.17262 -0.03243 15 1PY -0.00012 0.02939 -0.00578 0.02469 -0.00093 16 1PZ -0.00548 0.08624 -0.01107 0.06740 -0.01396 17 5 C 1S -0.00276 -0.00708 -0.00747 -0.01580 -0.03376 18 1PX -0.00242 0.00220 -0.02566 -0.02082 0.04139 19 1PY 0.01310 0.01875 0.01550 0.00111 0.02949 20 1PZ -0.00891 -0.01477 0.00067 -0.01490 0.01853 21 6 C 1S 0.28494 0.01640 0.48759 0.03090 -0.00276 22 1PX 0.01683 0.36994 0.01405 0.24264 -0.00709 23 1PY -0.48758 -0.01316 -0.64799 -0.01640 0.00746 24 1PZ 0.03089 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1.02271 12 1PZ 0.00815 1.11573 13 4 C 1S 0.49435 0.03012 1.11902 14 1PX -0.05115 0.22446 -0.01118 1.02282 15 1PY -0.64642 0.02029 0.05834 -0.00968 1.02270 16 1PZ -0.02010 0.19335 -0.00611 -0.03900 -0.00818 17 5 C 1S 0.00091 -0.01396 0.01376 0.13466 0.01949 18 1PX 0.02250 0.00301 -0.10906 -0.40002 -0.08597 19 1PY 0.01020 0.00279 -0.04837 -0.14946 -0.01746 20 1PZ 0.01454 -0.00979 -0.06673 -0.22211 -0.05000 21 6 C 1S 0.00011 -0.00548 -0.00180 -0.00222 -0.00068 22 1PX -0.02920 0.08623 0.02100 -0.00767 0.02386 23 1PY -0.00579 0.01114 0.00431 0.00049 0.00600 24 1PZ -0.02455 0.06740 0.02366 -0.01324 0.02094 25 7 H 1S -0.00142 0.00861 0.00347 0.00330 0.00007 26 8 H 1S -0.00107 -0.00025 0.00903 -0.00544 -0.01367 27 9 H 1S -0.39856 0.59542 -0.00972 -0.01901 0.01499 28 10 H 1S -0.01500 -0.01893 0.55469 -0.38394 0.39823 29 11 H 1S 0.01367 -0.00215 -0.00498 -0.00256 0.00107 30 12 H 1S -0.00007 0.00161 0.00422 0.02535 0.00144 31 13 H 1S -0.39666 -0.69503 -0.00747 -0.01684 0.01207 32 14 H 1S -0.01209 0.00267 0.55448 0.14390 0.39679 33 15 H 1S 0.00136 0.01231 -0.00851 -0.05384 -0.00736 34 16 H 1S 0.00731 -0.01923 0.00529 0.02220 -0.00134 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.04807 1.12396 18 1PX -0.17383 -0.03120 0.98519 19 1PY -0.05809 0.03046 0.00288 1.08813 20 1PZ -0.09427 0.03544 -0.02435 -0.04793 1.07117 21 6 C 1S 0.00571 0.29853 0.33416 -0.25596 -0.27029 22 1PX 0.00274 -0.36427 0.19573 0.34435 0.51644 23 1PY 0.00785 0.23865 0.30680 -0.06620 -0.18046 24 1PZ 0.00325 0.25169 0.62757 -0.12734 0.07684 25 7 H 1S 0.00161 0.03982 0.05916 -0.02665 -0.01999 26 8 H 1S -0.00215 0.01343 -0.01321 -0.00997 -0.00218 27 9 H 1S -0.01893 0.00897 -0.03439 -0.01420 -0.02080 28 10 H 1S 0.59541 -0.00043 -0.02491 -0.00042 -0.01251 29 11 H 1S -0.00024 0.55282 -0.07321 0.80670 -0.10582 30 12 H 1S 0.00861 -0.01270 -0.01418 0.00701 0.02011 31 13 H 1S 0.00267 0.00882 -0.03341 -0.01344 -0.01842 32 14 H 1S -0.69503 0.00666 -0.01389 -0.00272 -0.01080 33 15 H 1S -0.01923 0.00452 -0.00086 -0.01640 0.00241 34 16 H 1S 0.01231 0.55217 -0.24649 -0.30640 0.70786 21 22 23 24 25 21 6 C 1S 1.10053 22 1PX 0.05277 1.00954 23 1PY 0.02903 0.02694 0.99314 24 1PZ -0.03460 -0.00522 -0.02304 1.05072 25 7 H 1S -0.01953 -0.00768 0.01993 -0.01001 0.86249 26 8 H 1S 0.04892 0.00312 -0.06704 0.00972 -0.01992 27 9 H 1S 0.00203 -0.00865 -0.00212 -0.00720 0.00015 28 10 H 1S 0.00802 0.03159 0.00797 0.03353 0.00248 29 11 H 1S -0.01342 0.01602 -0.00251 -0.00266 -0.01274 30 12 H 1S 0.56719 0.42541 0.38031 -0.56405 -0.01511 31 13 H 1S 0.00161 -0.00247 0.00098 -0.00104 0.00669 32 14 H 1S 0.00071 0.02823 0.00431 0.02080 0.00308 33 15 H 1S -0.01652 -0.03886 0.01704 -0.03444 0.07758 34 16 H 1S 0.00167 0.02995 -0.00605 0.00070 0.00759 26 27 28 29 30 26 8 H 1S 0.86535 27 9 H 1S 0.00681 0.86257 28 10 H 1S -0.00197 -0.02608 0.86257 29 11 H 1S 0.00219 -0.00197 0.00681 0.86536 30 12 H 1S -0.01274 0.00248 0.00015 -0.01992 0.86249 31 13 H 1S 0.00620 -0.01058 0.07691 -0.00233 0.00308 32 14 H 1S -0.00233 0.07691 -0.01058 0.00620 0.00669 33 15 H 1S -0.00633 0.00610 0.00585 0.00060 0.00759 34 16 H 1S 0.00060 0.00585 0.00609 -0.00634 0.07758 31 32 33 34 31 13 H 1S 0.85614 32 14 H 1S -0.02615 0.85614 33 15 H 1S 0.00106 0.00252 0.85080 34 16 H 1S 0.00253 0.00106 0.04879 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10053 2 1PX 0.00000 1.00958 3 1PY 0.00000 0.00000 0.99309 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12396 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98521 7 1PY 0.00000 1.08813 8 1PZ 0.00000 0.00000 1.07117 9 3 C 1S 0.00000 0.00000 0.00000 1.11902 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02281 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02271 12 1PZ 0.00000 1.11573 13 4 C 1S 0.00000 0.00000 1.11902 14 1PX 0.00000 0.00000 0.00000 1.02282 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02270 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.00000 1.12396 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10053 22 1PX 0.00000 1.00954 23 1PY 0.00000 0.00000 0.99314 24 1PZ 0.00000 0.00000 0.00000 1.05072 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86535 27 9 H 1S 0.00000 0.86257 28 10 H 1S 0.00000 0.00000 0.86257 29 11 H 1S 0.00000 0.00000 0.00000 0.86536 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85614 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.10053 2 1PX 1.00958 3 1PY 0.99309 4 1PZ 1.05071 5 2 C 1S 1.12396 6 1PX 0.98521 7 1PY 1.08813 8 1PZ 1.07117 9 3 C 1S 1.11902 10 1PX 1.02281 11 1PY 1.02271 12 1PZ 1.11573 13 4 C 1S 1.11902 14 1PX 1.02282 15 1PY 1.02270 16 1PZ 1.11573 17 5 C 1S 1.12396 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07117 21 6 C 1S 1.10053 22 1PX 1.00954 23 1PY 0.99314 24 1PZ 1.05072 25 7 H 1S 0.86249 26 8 H 1S 0.86535 27 9 H 1S 0.86257 28 10 H 1S 0.86257 29 11 H 1S 0.86536 30 12 H 1S 0.86249 31 13 H 1S 0.85614 32 14 H 1S 0.85614 33 15 H 1S 0.85080 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153903 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268464 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280275 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268447 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153923 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865354 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862573 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862573 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865356 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862492 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856138 0.000000 0.000000 0.000000 14 H 0.000000 0.856137 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.850799 Mulliken charges: 1 1 C -0.153903 2 C -0.268464 3 C -0.280275 4 C -0.280273 5 C -0.268447 6 C -0.153923 7 H 0.137508 8 H 0.134646 9 H 0.137427 10 H 0.137427 11 H 0.134644 12 H 0.137508 13 H 0.143862 14 H 0.143863 15 H 0.149201 16 H 0.149201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016395 2 C 0.015382 3 C 0.001014 4 C 0.001017 5 C 0.015397 6 C -0.016415 APT charges: 1 1 C -0.194320 2 C -0.219704 3 C -0.303736 4 C -0.303741 5 C -0.219663 6 C -0.194375 7 H 0.154276 8 H 0.154864 9 H 0.150627 10 H 0.150631 11 H 0.154863 12 H 0.154278 13 H 0.135736 14 H 0.135741 15 H 0.122226 16 H 0.122222 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040044 2 C 0.057386 3 C -0.017373 4 C -0.017368 5 C 0.057422 6 C -0.040097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5319 Y= -0.0002 Z= 0.1482 Tot= 0.5521 N-N= 1.440473735308D+02 E-N=-2.461448298195D+02 KE=-2.102707330379D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057672 -1.075212 2 O -0.952642 -0.971417 3 O -0.926225 -0.941275 4 O -0.805960 -0.818315 5 O -0.751868 -0.777588 6 O -0.656475 -0.680186 7 O -0.619266 -0.613094 8 O -0.588231 -0.586456 9 O -0.530474 -0.499591 10 O -0.512344 -0.489824 11 O -0.501724 -0.505147 12 O -0.462322 -0.453847 13 O -0.461056 -0.480590 14 O -0.440193 -0.447686 15 O -0.429247 -0.457708 16 O -0.327541 -0.360863 17 O -0.325323 -0.354738 18 V 0.017333 -0.260061 19 V 0.030658 -0.254562 20 V 0.098277 -0.218320 21 V 0.184965 -0.168023 22 V 0.193663 -0.188135 23 V 0.209685 -0.151683 24 V 0.210083 -0.237070 25 V 0.216286 -0.211603 26 V 0.218249 -0.178873 27 V 0.224919 -0.243763 28 V 0.229015 -0.244552 29 V 0.234936 -0.245940 30 V 0.238255 -0.188972 31 V 0.239733 -0.207073 32 V 0.244431 -0.201722 33 V 0.244613 -0.228606 34 V 0.249272 -0.209636 Total kinetic energy from orbitals=-2.102707330379D+01 Exact polarizability: 62.784 -0.003 67.153 -6.699 -0.003 33.558 Approx polarizability: 52.504 -0.004 60.149 -7.626 -0.004 24.968 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -949.4589 -0.9802 -0.7010 -0.0066 0.6732 3.6869 Low frequencies --- 4.1503 145.5021 200.5165 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5093999 4.9006216 3.6309172 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 -- -949.4589 145.5011 200.5163 Red. masses -- 6.8298 2.0467 4.7217 Frc consts -- 3.6275 0.0255 0.1119 IR Inten -- 15.7199 0.5827 2.1933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 2 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 0.24 -0.14 0.11 3 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 4 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 6 0.33 0.09 0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.11 6 6 -0.03 0.11 0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 7 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 8 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 9 1 0.19 -0.05 0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 10 1 0.19 0.05 0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 11 1 0.10 0.06 0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 12 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 13 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 0.17 0.30 -0.09 14 1 0.19 0.05 0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 15 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 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 -- 272.2116 355.0993 406.9229 Red. masses -- 2.6564 2.7485 2.0293 Frc consts -- 0.1160 0.2042 0.1980 IR Inten -- 0.4108 0.6353 1.2459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 2 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 3 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 4 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 5 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 8 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 9 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 10 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 11 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 12 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 13 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 14 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 15 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 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 -- 467.5039 592.4031 662.2062 Red. masses -- 3.6361 2.3567 1.0870 Frc consts -- 0.4682 0.4873 0.2808 IR Inten -- 3.5604 3.2365 6.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 0.02 2 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 3 6 0.27 0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 5 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 6 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 -0.07 0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 8 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 9 1 0.30 0.06 0.14 0.00 0.00 -0.01 0.41 0.08 0.29 10 1 -0.30 0.06 -0.14 0.00 0.00 0.01 0.41 -0.08 0.29 11 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 12 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 13 1 0.29 0.05 0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 14 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 15 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 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 -- 713.0734 796.8424 863.2358 Red. masses -- 1.1620 1.2234 1.0313 Frc consts -- 0.3481 0.4577 0.4528 IR Inten -- 23.7734 0.0022 9.0422 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 2 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 3 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 4 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 5 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 6 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 8 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 9 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 10 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.22 0.42 -0.16 11 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 12 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 13 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.04 0.42 -0.26 14 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 15 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 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 -- 897.9254 924.2607 927.0655 Red. masses -- 1.2700 1.1333 1.0663 Frc consts -- 0.6033 0.5704 0.5400 IR Inten -- 9.0178 26.6626 0.8788 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 0.04 0.02 0.04 -0.01 0.00 0.01 2 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 3 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.01 0.00 0.05 5 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 6 0.01 0.04 0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 1 -0.20 0.06 -0.20 -0.33 0.02 -0.27 0.00 -0.02 0.03 8 1 -0.32 0.02 0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 9 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 10 1 0.21 0.03 0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 11 1 -0.32 -0.02 0.06 0.45 0.03 0.03 0.01 0.00 -0.02 12 1 -0.20 -0.06 -0.20 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 13 1 0.24 0.01 0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 14 1 0.23 -0.01 0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 15 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 0.04 0.01 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 -- 954.7305 973.5268 1035.6463 Red. masses -- 1.3244 1.4209 1.1321 Frc consts -- 0.7113 0.7934 0.7154 IR Inten -- 5.4558 2.0819 0.7724 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 2 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 3 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 5 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 8 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 9 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 10 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 11 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 12 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 13 1 -0.20 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 14 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 15 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 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 -- 1047.8826 1092.3461 1092.7203 Red. masses -- 1.4818 1.2135 1.3313 Frc consts -- 0.9586 0.8531 0.9366 IR Inten -- 10.1384 111.1651 2.1746 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 -0.01 0.02 0.00 2 6 0.01 0.10 0.04 0.06 -0.02 0.05 0.06 -0.03 0.03 3 6 0.03 0.00 0.01 0.05 -0.01 0.02 0.08 -0.01 0.02 4 6 -0.03 0.00 -0.01 0.04 0.01 0.02 -0.09 -0.01 -0.02 5 6 -0.01 0.10 -0.04 0.06 0.02 0.05 -0.06 -0.03 -0.04 6 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 0.02 0.01 7 1 0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 8 1 0.39 0.05 -0.28 -0.27 0.04 -0.15 -0.31 0.03 -0.09 9 1 -0.13 0.02 -0.08 -0.32 0.08 -0.16 -0.25 0.09 -0.13 10 1 0.13 0.02 0.08 -0.29 -0.07 -0.15 0.28 0.09 0.14 11 1 -0.39 0.05 0.28 -0.24 -0.04 -0.15 0.33 0.03 0.10 12 1 -0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 0.08 0.04 13 1 -0.20 0.04 -0.06 -0.38 0.08 -0.11 -0.33 0.01 -0.06 14 1 0.20 0.04 0.06 -0.35 -0.08 -0.10 0.36 0.01 0.07 15 1 -0.15 -0.31 0.10 -0.34 0.06 -0.12 -0.31 0.13 -0.14 16 1 0.15 -0.31 -0.10 -0.32 -0.05 -0.11 0.34 0.14 0.15 22 23 24 A A A Frequencies -- 1132.4314 1176.5482 1247.8618 Red. masses -- 1.4925 1.2985 1.1549 Frc consts -- 1.1277 1.0591 1.0596 IR Inten -- 0.3276 3.2387 0.8777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 2 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 3 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 8 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 9 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 10 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 11 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 12 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 13 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 14 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 15 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 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 -- 1298.1053 1306.0851 1324.1816 Red. masses -- 1.1633 1.0430 1.1123 Frc consts -- 1.1550 1.0483 1.1492 IR Inten -- 4.1967 0.3246 23.8689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 5 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 8 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 9 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.28 10 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 11 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 12 1 -0.18 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 13 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 15 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 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 -- 1328.2446 1388.8483 1443.8806 Red. masses -- 1.1036 2.1720 3.8958 Frc consts -- 1.1471 2.4684 4.7853 IR Inten -- 9.6990 15.5168 1.3780 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.07 -0.12 -0.07 -0.05 -0.21 0.04 2 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 3 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 5 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 6 6 -0.02 0.03 0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 7 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 8 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 9 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 10 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 11 1 0.26 0.00 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 12 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 13 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 14 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.06 0.12 15 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 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 -- 1605.8939 1609.8434 2704.5544 Red. masses -- 8.9518 7.0489 1.0872 Frc consts -- 13.6018 10.7632 4.6854 IR Inten -- 1.6017 0.1662 0.7109 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 2 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 3 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 6 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 8 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 9 1 0.11 -0.01 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 10 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 11 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 12 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 14 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 15 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.13 16 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.6790 2711.6978 2735.6594 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7167 4.8803 IR Inten -- 26.4282 10.0434 86.9852 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 5 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 0.08 0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 8 1 -0.05 -0.35 -0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 9 1 -0.03 -0.04 0.04 -0.06 -0.07 0.08 0.24 0.29 -0.34 10 1 -0.03 0.03 0.04 0.06 -0.07 -0.08 0.24 -0.29 -0.34 11 1 -0.05 0.36 -0.01 -0.05 0.37 -0.01 -0.01 0.06 0.00 12 1 -0.09 -0.08 0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 13 1 0.00 0.02 0.02 -0.01 0.07 0.10 0.06 -0.27 -0.39 14 1 0.00 -0.02 0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 15 1 0.18 -0.16 -0.52 -0.17 0.16 0.49 0.01 -0.01 -0.03 16 1 0.18 0.16 -0.53 0.16 0.16 -0.48 0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0609 2758.3576 2762.5353 Red. masses -- 1.0730 1.0528 1.0516 Frc consts -- 4.7880 4.7193 4.7286 IR Inten -- 65.9722 90.6096 27.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 5 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 -0.01 -0.02 8 1 0.02 0.16 0.01 0.04 0.28 0.03 0.06 0.50 0.05 9 1 0.01 0.01 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 10 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 11 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 12 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 13 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.22 14 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.22 15 1 -0.04 0.03 0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 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 -- 2763.7279 2771.6286 2774.0612 Red. masses -- 1.0707 1.0499 1.0525 Frc consts -- 4.8187 4.7521 4.7719 IR Inten -- 118.1819 24.8416 141.0562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 3 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 4 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 5 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 6 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 -0.29 -0.43 -0.04 0.03 0.04 0.04 -0.03 -0.05 8 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 9 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 10 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 11 1 0.01 -0.09 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 12 1 0.34 0.29 -0.43 -0.04 -0.03 0.04 -0.04 -0.03 0.05 13 1 0.03 -0.10 -0.16 -0.04 0.11 0.20 -0.07 0.22 0.37 14 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 15 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 16 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.20243 466.81310 734.93047 X 0.99964 -0.00018 -0.02686 Y 0.00018 1.00000 -0.00001 Z 0.02686 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21115 0.18554 0.11785 Rotational constants (GHZ): 4.39964 3.86609 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339299.9 (Joules/Mol) 81.09461 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 209.34 288.50 391.65 510.91 585.47 (Kelvin) 672.63 852.33 952.77 1025.95 1146.48 1242.00 1291.91 1329.80 1333.84 1373.64 1400.69 1490.06 1507.67 1571.64 1572.18 1629.31 1692.79 1795.39 1867.68 1879.16 1905.20 1911.05 1998.24 2077.42 2310.52 2316.20 3891.25 3897.18 3901.52 3936.00 3959.60 3968.66 3974.67 3976.38 3987.75 3991.25 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099770 Sum of electronic and zero-point Energies= 0.242093 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212630 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.775 77.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.813 11.928 Vibration 1 0.617 1.908 2.730 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.725 1.582 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128562D-45 -45.890886 -105.667671 Total V=0 0.356292D+14 13.551806 31.204186 Vib (Bot) 0.327549D-58 -58.484724 -134.666053 Vib (Bot) 1 0.139537D+01 0.144691 0.333163 Vib (Bot) 2 0.994213D+00 -0.002521 -0.005804 Vib (Bot) 3 0.709165D+00 -0.149253 -0.343667 Vib (Bot) 4 0.517844D+00 -0.285801 -0.658082 Vib (Bot) 5 0.435779D+00 -0.360733 -0.830619 Vib (Bot) 6 0.361555D+00 -0.441825 -1.017341 Vib (Bot) 7 0.254025D+00 -0.595123 -1.370322 Vib (V=0) 0.907754D+01 0.957968 2.205803 Vib (V=0) 1 0.198225D+01 0.297159 0.684234 Vib (V=0) 2 0.161286D+01 0.207597 0.478010 Vib (V=0) 3 0.136771D+01 0.135993 0.313136 Vib (V=0) 4 0.121983D+01 0.086301 0.198715 Vib (V=0) 5 0.116325D+01 0.065674 0.151220 Vib (V=0) 6 0.111703D+01 0.048064 0.110671 Vib (V=0) 7 0.106083D+01 0.025645 0.059050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134289D+06 5.128040 11.807749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051540 -0.000020310 -0.000055220 2 6 -0.000109133 -0.000074174 0.000030531 3 6 0.000072737 0.000046089 0.000026309 4 6 0.000078743 -0.000044407 0.000030031 5 6 -0.000101308 0.000067869 0.000025185 6 6 0.000049109 0.000029244 -0.000046788 7 1 -0.000001816 -0.000001208 -0.000000492 8 1 0.000008234 -0.000002129 0.000011485 9 1 -0.000020900 0.000001394 -0.000010482 10 1 -0.000018362 -0.000001331 -0.000009935 11 1 0.000007237 0.000000490 0.000012388 12 1 -0.000001883 0.000001613 -0.000000405 13 1 -0.000005968 0.000054185 0.000006962 14 1 -0.000009327 -0.000059190 0.000007623 15 1 -0.000001046 0.000010837 -0.000011976 16 1 0.000002141 -0.000008971 -0.000015217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109133 RMS 0.000038530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091749 RMS 0.000024003 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 --- -0.10211 0.00172 0.00749 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02700 0.02799 Eigenvalues --- 0.03030 0.03067 0.03219 0.04147 0.04156 Eigenvalues --- 0.04302 0.04756 0.04799 0.05106 0.06053 Eigenvalues --- 0.06090 0.06243 0.07165 0.08998 0.10734 Eigenvalues --- 0.11016 0.12590 0.13264 0.25789 0.25890 Eigenvalues --- 0.25935 0.26061 0.26621 0.27253 0.27333 Eigenvalues --- 0.27569 0.27904 0.28106 0.40502 0.56169 Eigenvalues --- 0.56684 0.64392 Eigenvectors required to have negative eigenvalues: R10 R4 R7 R2 D27 1 -0.59268 -0.59266 0.16039 -0.15735 -0.15615 D25 D42 D3 R13 R1 1 0.15615 0.13964 -0.13963 0.13648 0.13647 Angle between quadratic step and forces= 72.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029959 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60732 0.00009 0.00000 0.00006 0.00006 2.60738 R2 2.66633 0.00007 0.00000 0.00028 0.00028 2.66661 R3 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05918 R4 3.99606 -0.00005 0.00000 0.00021 0.00021 3.99626 R5 2.04458 0.00000 0.00000 -0.00005 -0.00005 2.04454 R6 2.05142 -0.00001 0.00000 -0.00001 -0.00001 2.05141 R7 2.61138 -0.00009 0.00000 -0.00024 -0.00024 2.61114 R8 2.04621 0.00000 0.00000 -0.00003 -0.00003 2.04619 R9 2.04726 -0.00003 0.00000 -0.00006 -0.00006 2.04720 R10 3.99592 -0.00005 0.00000 0.00034 0.00034 3.99626 R11 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R12 2.04727 -0.00004 0.00000 -0.00007 -0.00007 2.04720 R13 2.60735 0.00008 0.00000 0.00003 0.00003 2.60738 R14 2.04459 0.00000 0.00000 -0.00005 -0.00005 2.04454 R15 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R16 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05918 A1 2.10679 0.00000 0.00000 0.00005 0.00005 2.10684 A2 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A3 2.06551 0.00000 0.00000 -0.00006 -0.00006 2.06545 A4 1.74424 -0.00003 0.00000 -0.00024 -0.00024 1.74401 A5 2.11100 0.00000 0.00000 0.00013 0.00013 2.11113 A6 2.12533 0.00000 0.00000 -0.00012 -0.00012 2.12521 A7 1.78100 0.00003 0.00000 0.00034 0.00034 1.78134 A8 1.52572 -0.00001 0.00000 -0.00035 -0.00035 1.52537 A9 1.97853 0.00000 0.00000 0.00009 0.00009 1.97862 A10 1.91786 0.00004 0.00000 0.00004 0.00004 1.91790 A11 1.56379 -0.00001 0.00000 0.00022 0.00022 1.56401 A12 1.57214 0.00000 0.00000 -0.00005 -0.00005 1.57209 A13 2.10987 0.00000 0.00000 0.00026 0.00026 2.11013 A14 2.10622 -0.00003 0.00000 -0.00048 -0.00048 2.10574 A15 1.99309 0.00002 0.00000 0.00015 0.00015 1.99325 A16 1.91779 0.00004 0.00000 0.00011 0.00011 1.91790 A17 2.10985 0.00000 0.00000 0.00027 0.00027 2.11013 A18 2.10626 -0.00003 0.00000 -0.00052 -0.00052 2.10574 A19 1.56386 -0.00001 0.00000 0.00014 0.00014 1.56401 A20 1.57215 0.00000 0.00000 -0.00006 -0.00006 1.57209 A21 1.99307 0.00002 0.00000 0.00018 0.00018 1.99325 A22 1.74427 -0.00003 0.00000 -0.00027 -0.00027 1.74401 A23 1.78100 0.00003 0.00000 0.00034 0.00034 1.78134 A24 1.52574 -0.00001 0.00000 -0.00037 -0.00037 1.52537 A25 2.11097 0.00000 0.00000 0.00016 0.00016 2.11113 A26 2.12533 0.00000 0.00000 -0.00013 -0.00013 2.12521 A27 1.97854 0.00000 0.00000 0.00007 0.00007 1.97862 A28 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A29 2.06550 0.00000 0.00000 -0.00005 -0.00005 2.06545 A30 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 D1 1.04057 -0.00002 0.00000 0.00012 0.00012 1.04069 D2 2.97117 -0.00001 0.00000 0.00042 0.00042 2.97159 D3 -0.58496 0.00000 0.00000 0.00071 0.00071 -0.58425 D4 -1.91876 -0.00002 0.00000 0.00004 0.00004 -1.91871 D5 0.01184 0.00000 0.00000 0.00035 0.00035 0.01219 D6 2.73889 0.00001 0.00000 0.00064 0.00064 2.73953 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.96255 0.00001 0.00000 -0.00006 -0.00006 -2.96261 D9 2.96254 -0.00001 0.00000 0.00007 0.00007 2.96261 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -0.90874 0.00000 0.00000 -0.00008 -0.00008 -0.90882 D12 -3.05398 0.00000 0.00000 -0.00047 -0.00047 -3.05445 D13 1.23611 -0.00002 0.00000 -0.00062 -0.00062 1.23549 D14 -3.08760 0.00000 0.00000 -0.00026 -0.00026 -3.08785 D15 1.05035 0.00000 0.00000 -0.00064 -0.00064 1.04971 D16 -0.94274 -0.00002 0.00000 -0.00080 -0.00080 -0.94354 D17 1.21737 0.00000 0.00000 -0.00028 -0.00028 1.21709 D18 -0.92787 0.00000 0.00000 -0.00067 -0.00067 -0.92854 D19 -2.92096 -0.00002 0.00000 -0.00082 -0.00082 -2.92179 D20 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D21 -1.78006 -0.00002 0.00000 -0.00036 -0.00036 -1.78043 D22 1.78870 0.00001 0.00000 -0.00023 -0.00023 1.78847 D23 1.77997 0.00002 0.00000 0.00046 0.00046 1.78043 D24 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00000 D25 -2.71449 0.00003 0.00000 0.00020 0.00020 -2.71429 D26 -1.78878 -0.00001 0.00000 0.00031 0.00031 -1.78847 D27 2.71437 -0.00003 0.00000 -0.00008 -0.00008 2.71429 D28 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D29 0.90878 0.00000 0.00000 0.00004 0.00004 0.90882 D30 3.08762 0.00000 0.00000 0.00024 0.00024 3.08785 D31 -1.21733 0.00000 0.00000 0.00025 0.00025 -1.21709 D32 3.05402 0.00000 0.00000 0.00042 0.00042 3.05445 D33 -1.05033 0.00000 0.00000 0.00062 0.00062 -1.04971 D34 0.92791 0.00000 0.00000 0.00063 0.00063 0.92854 D35 -1.23609 0.00002 0.00000 0.00060 0.00060 -1.23549 D36 0.94274 0.00002 0.00000 0.00080 0.00080 0.94354 D37 2.92098 0.00002 0.00000 0.00081 0.00081 2.92179 D38 -1.04065 0.00003 0.00000 -0.00004 -0.00004 -1.04069 D39 1.91870 0.00002 0.00000 0.00001 0.00001 1.91871 D40 -2.97125 0.00001 0.00000 -0.00035 -0.00035 -2.97159 D41 -0.01190 0.00000 0.00000 -0.00029 -0.00029 -0.01219 D42 0.58493 0.00000 0.00000 -0.00068 -0.00068 0.58425 D43 -2.73891 -0.00001 0.00000 -0.00062 -0.00062 -2.73953 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001093 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-1.077912D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.411 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0834 -DE/DX = 0.0 ! ! R10 R(4,5) 2.1145 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0834 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3798 -DE/DX = 0.0001 ! ! R14 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R15 R(5,16) 1.0856 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7101 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1401 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3449 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9378 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9511 -DE/DX = 0.0 ! ! A6 A(1,2,15) 121.7725 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.044 -DE/DX = 0.0 ! ! A8 A(3,2,15) 87.4175 -DE/DX = 0.0 ! ! A9 A(8,2,15) 113.3615 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8852 -DE/DX = 0.0 ! ! A11 A(2,3,9) 89.5986 -DE/DX = 0.0 ! ! A12 A(2,3,13) 90.077 -DE/DX = 0.0 ! ! A13 A(4,3,9) 120.8865 -DE/DX = 0.0 ! ! A14 A(4,3,13) 120.6775 -DE/DX = 0.0 ! ! A15 A(9,3,13) 114.1958 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.8812 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.8858 -DE/DX = 0.0 ! ! A18 A(3,4,14) 120.6796 -DE/DX = 0.0 ! ! A19 A(5,4,10) 89.6028 -DE/DX = 0.0 ! ! A20 A(5,4,14) 90.0774 -DE/DX = 0.0 ! ! A21 A(10,4,14) 114.1944 -DE/DX = 0.0 ! ! A22 A(4,5,6) 99.9396 -DE/DX = 0.0 ! ! A23 A(4,5,11) 102.0438 -DE/DX = 0.0 ! ! A24 A(4,5,16) 87.4186 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.9495 -DE/DX = 0.0 ! ! A26 A(6,5,16) 121.7726 -DE/DX = 0.0 ! ! A27 A(11,5,16) 113.3622 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7112 -DE/DX = 0.0 ! ! A29 A(1,6,12) 118.3447 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1394 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6205 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2355 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -33.5157 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -109.9367 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.6783 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 156.9271 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.7418 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.741 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.001 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.067 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -174.9801 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) 70.824 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -176.9062 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 60.1806 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) -54.0153 -DE/DX = 0.0 ! ! D17 D(15,2,3,4) 69.7502 -DE/DX = 0.0 ! ! D18 D(15,2,3,9) -53.163 -DE/DX = 0.0 ! ! D19 D(15,2,3,13) -167.3589 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.0016 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -101.9901 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) 102.485 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 101.9848 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0037 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -155.5286 -DE/DX = 0.0 ! ! D26 D(13,3,4,5) -102.4895 -DE/DX = 0.0 ! ! D27 D(13,3,4,10) 155.5219 -DE/DX = 0.0 ! ! D28 D(13,3,4,14) -0.0029 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 52.0694 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 176.9074 -DE/DX = 0.0 ! ! D31 D(3,4,5,16) -69.7481 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) 174.9826 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -60.1794 -DE/DX = 0.0 ! ! D34 D(10,4,5,16) 53.1651 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) -70.823 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) 54.015 -DE/DX = 0.0 ! ! D37 D(14,4,5,16) 167.3596 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -59.6248 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 109.9336 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -170.24 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) -0.6816 -DE/DX = 0.0 ! ! D42 D(16,5,6,1) 33.5138 -DE/DX = 0.0 ! ! D43 D(16,5,6,12) -156.9278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C6H10|AF2115|12-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.89783281,0.23219814,0.|C,0.01737081,-0.472822 86,0.794609|C,-1.81900319,0.24564814,0.030964|C,-1.81959519,1.62753114 ,0.030957|C,0.01612581,2.34741714,0.794639|C,0.89720881,1.64315914,0.0 00014|H,1.48433581,-0.28489386,-0.758974|H,-0.09604619,-1.54325086,0.6 85402|H,-2.34602619,-0.31042286,0.79615|H,-2.34715019,2.18314814,0.796 112|H,-0.09814819,3.41776114,0.685465|H,1.48326781,2.16078014,-0.75894 1|H,-1.65544819,-0.30702386,-0.886356|H,-1.65646919,2.18037114,-0.8863 47|H,-0.29809319,-0.10334786,1.765391|H,-0.29904019,1.97764514,1.76541 4||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD=9.774e-010|RMS 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EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:09:19 2017.