Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4220. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangem ent\CYCLOHEXENEJMOL.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 0.76991 -1.21455 -0.17565 C -0.77085 -1.21402 -0.17543 C -1.41459 0.09503 0.31819 C -0.6683 1.30161 -0.16991 C 0.66936 1.30109 -0.16983 C 1.41464 0.0939 0.3183 H 1.14148 -2.05346 0.44146 H -1.1428 -2.05245 0.44212 H -2.47443 0.12877 0.00395 H -1.26336 2.14325 -0.50646 H 1.26511 2.14227 -0.50631 H 2.47456 0.12683 0.00426 H -1.42379 0.10809 1.42896 H 1.42363 0.1068 1.42907 H 1.12452 -1.41443 -1.20576 H -1.12587 -1.4141 -1.20535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.1057 estimate D2E/DX2 ! ! R4 R(1,15) 1.1076 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.1057 estimate D2E/DX2 ! ! R7 R(2,16) 1.1076 estimate D2E/DX2 ! ! R8 R(3,4) 1.5003 estimate D2E/DX2 ! ! R9 R(3,9) 1.106 estimate D2E/DX2 ! ! R10 R(3,13) 1.1109 estimate D2E/DX2 ! ! R11 R(4,5) 1.3377 estimate D2E/DX2 ! ! R12 R(4,10) 1.0843 estimate D2E/DX2 ! ! R13 R(5,6) 1.5003 estimate D2E/DX2 ! ! R14 R(5,11) 1.0843 estimate D2E/DX2 ! ! R15 R(6,12) 1.106 estimate D2E/DX2 ! ! R16 R(6,14) 1.1109 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.7279 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.6462 estimate D2E/DX2 ! ! A3 A(2,1,15) 108.6838 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.9606 estimate D2E/DX2 ! ! A5 A(6,1,15) 108.5177 estimate D2E/DX2 ! ! A6 A(7,1,15) 105.9344 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.7298 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.646 estimate D2E/DX2 ! ! A9 A(1,2,16) 108.6831 estimate D2E/DX2 ! ! A10 A(3,2,8) 108.9593 estimate D2E/DX2 ! ! A11 A(3,2,16) 108.5182 estimate D2E/DX2 ! ! A12 A(8,2,16) 105.9342 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.8012 estimate D2E/DX2 ! ! A14 A(2,3,9) 109.5984 estimate D2E/DX2 ! ! A15 A(2,3,13) 109.5087 estimate D2E/DX2 ! ! A16 A(4,3,9) 111.0821 estimate D2E/DX2 ! ! A17 A(4,3,13) 108.6603 estimate D2E/DX2 ! ! A18 A(9,3,13) 106.0107 estimate D2E/DX2 ! ! A19 A(3,4,5) 119.8074 estimate D2E/DX2 ! ! A20 A(3,4,10) 116.8864 estimate D2E/DX2 ! ! A21 A(5,4,10) 123.3058 estimate D2E/DX2 ! ! A22 A(4,5,6) 119.8063 estimate D2E/DX2 ! ! A23 A(4,5,11) 123.3062 estimate D2E/DX2 ! ! A24 A(6,5,11) 116.8872 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.7964 estimate D2E/DX2 ! ! A26 A(1,6,12) 109.5992 estimate D2E/DX2 ! ! A27 A(1,6,14) 109.5098 estimate D2E/DX2 ! ! A28 A(5,6,12) 111.083 estimate D2E/DX2 ! ! A29 A(5,6,14) 108.6622 estimate D2E/DX2 ! ! A30 A(12,6,14) 106.0112 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0223 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -122.9498 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 121.682 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.995 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 0.0228 estimate D2E/DX2 ! ! D6 D(7,1,2,16) -115.3453 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -121.6359 estimate D2E/DX2 ! ! D8 D(15,1,2,8) 115.3919 estimate D2E/DX2 ! ! D9 D(15,1,2,16) 0.0237 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -39.3371 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -162.9539 estimate D2E/DX2 ! ! D12 D(2,1,6,14) 81.1474 estimate D2E/DX2 ! ! D13 D(7,1,6,5) -162.6775 estimate D2E/DX2 ! ! D14 D(7,1,6,12) 73.7058 estimate D2E/DX2 ! ! D15 D(7,1,6,14) -42.1929 estimate D2E/DX2 ! ! D16 D(15,1,6,5) 82.4116 estimate D2E/DX2 ! ! D17 D(15,1,6,12) -41.2051 estimate D2E/DX2 ! ! D18 D(15,1,6,14) -157.1038 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 39.3046 estimate D2E/DX2 ! ! D20 D(1,2,3,9) 162.923 estimate D2E/DX2 ! ! D21 D(1,2,3,13) -81.18 estimate D2E/DX2 ! ! D22 D(8,2,3,4) 162.645 estimate D2E/DX2 ! ! D23 D(8,2,3,9) -73.7367 estimate D2E/DX2 ! ! D24 D(8,2,3,13) 42.1604 estimate D2E/DX2 ! ! D25 D(16,2,3,4) -82.4449 estimate D2E/DX2 ! ! D26 D(16,2,3,9) 41.1735 estimate D2E/DX2 ! ! D27 D(16,2,3,13) 157.0705 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -41.5495 estimate D2E/DX2 ! ! D29 D(2,3,4,10) 138.6594 estimate D2E/DX2 ! ! D30 D(9,3,4,5) -164.3272 estimate D2E/DX2 ! ! D31 D(9,3,4,10) 15.8817 estimate D2E/DX2 ! ! D32 D(13,3,4,5) 79.4288 estimate D2E/DX2 ! ! D33 D(13,3,4,10) -100.3623 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.003 estimate D2E/DX2 ! ! D35 D(3,4,5,11) -179.7769 estimate D2E/DX2 ! ! D36 D(10,4,5,6) 179.7801 estimate D2E/DX2 ! ! D37 D(10,4,5,11) 0.0001 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 41.5554 estimate D2E/DX2 ! ! D39 D(4,5,6,12) 164.3314 estimate D2E/DX2 ! ! D40 D(4,5,6,14) -79.4224 estimate D2E/DX2 ! ! D41 D(11,5,6,1) -138.6508 estimate D2E/DX2 ! ! D42 D(11,5,6,12) -15.8748 estimate D2E/DX2 ! ! D43 D(11,5,6,14) 100.3714 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769911 -1.214545 -0.175653 2 6 0 -0.770849 -1.214024 -0.175430 3 6 0 -1.414593 0.095034 0.318194 4 6 0 -0.668299 1.301611 -0.169905 5 6 0 0.669357 1.301094 -0.169827 6 6 0 1.414635 0.093901 0.318301 7 1 0 1.141481 -2.053463 0.441457 8 1 0 -1.142804 -2.052447 0.442124 9 1 0 -2.474432 0.128766 0.003945 10 1 0 -1.263357 2.143253 -0.506463 11 1 0 1.265110 2.142272 -0.506312 12 1 0 2.474558 0.126832 0.004257 13 1 0 -1.423794 0.108094 1.428959 14 1 0 1.423627 0.106803 1.429067 15 1 0 1.124515 -1.414434 -1.205758 16 1 0 -1.125873 -1.414100 -1.205353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540760 0.000000 3 C 2.594405 1.540034 0.000000 4 C 2.898193 2.517730 1.500341 0.000000 5 C 2.517655 2.898283 2.456744 1.337656 0.000000 6 C 1.540029 2.594374 2.829228 2.456730 1.500341 7 H 1.105745 2.177662 3.341369 3.860776 3.442328 8 H 2.177661 1.105747 2.168156 3.442301 3.860654 9 H 3.516035 2.176570 1.105961 2.160534 3.359756 10 H 3.939343 3.409319 2.213173 1.084309 2.134933 11 H 3.409220 3.939459 3.471571 2.134936 1.084308 12 H 2.176576 3.516084 3.901931 3.359760 2.160543 13 H 3.022664 2.179082 1.110880 2.133453 2.891478 14 H 2.179090 3.022370 3.047896 2.891441 2.133475 15 H 1.107617 2.166597 3.323852 3.415271 2.941839 16 H 2.166587 1.107616 2.163802 2.942212 3.415764 6 7 8 9 10 6 C 0.000000 7 H 2.168168 0.000000 8 H 3.341053 2.284285 0.000000 9 H 3.901907 4.245982 2.592860 0.000000 10 H 3.471559 4.928917 4.303283 2.405281 0.000000 11 H 2.213181 4.303225 4.928818 4.277703 2.528467 12 H 1.105959 2.592667 4.245738 4.948990 4.277709 13 H 3.048023 3.496874 2.391806 1.770574 2.813089 14 H 1.110877 2.392014 3.496139 4.150460 3.887581 15 H 2.163793 1.766908 2.874598 4.098447 4.341438 16 H 3.324119 2.874311 1.766905 2.379380 3.627962 11 12 13 14 15 11 H 0.000000 12 H 2.405295 0.000000 13 H 3.887590 4.150575 0.000000 14 H 2.813175 1.770576 2.847421 0.000000 15 H 3.627554 2.379549 3.969094 3.057112 0.000000 16 H 4.342032 4.098869 3.057030 3.969038 2.250388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769902 -1.214551 -0.175653 2 6 0 -0.770858 -1.214018 -0.175430 3 6 0 -1.414592 0.095045 0.318194 4 6 0 -0.668289 1.301616 -0.169905 5 6 0 0.669367 1.301089 -0.169827 6 6 0 1.414636 0.093890 0.318301 7 1 0 1.141465 -2.053472 0.441457 8 1 0 -1.142820 -2.052438 0.442124 9 1 0 -2.474431 0.128785 0.003945 10 1 0 -1.263341 2.143263 -0.506463 11 1 0 1.265126 2.142262 -0.506312 12 1 0 2.474559 0.126813 0.004257 13 1 0 -1.423793 0.108105 1.428959 14 1 0 1.423628 0.106792 1.429067 15 1 0 1.124504 -1.414443 -1.205758 16 1 0 -1.125884 -1.414091 -1.205353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088517 4.6008552 2.5802363 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.454903379767 -2.295168559504 -0.331936187663 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 -1.456711049176 -2.294161896037 -0.331514778735 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 -2.673192118540 0.179608456290 0.601299393884 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 -1.262883524695 2.459697832119 -0.321074041851 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 1.264919967823 2.458701642923 -0.320926643213 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 2.673273952534 0.177426785691 0.601501594581 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 2.157056877069 -3.880499160942 0.834232706202 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 -2.159616167682 -3.878546410442 0.835493153533 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 -4.675997089243 0.243367911188 0.007454846351 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 -2.387368096871 4.050179255502 -0.957076489683 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 2.390742054949 4.048289140415 -0.956791141037 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 4.676238617116 0.239642142780 0.008044440905 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 -2.690579301225 0.204288411656 2.700341041879 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 2.690266555116 0.201807903186 2.700545132301 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.125004956156 -2.672909116474 -2.278552525779 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 -2.127612051660 -2.672245645756 -2.277787186695 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 146.4656703501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023335607E-02 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35636 -0.24369 -0.38385 -0.19729 -0.34951 2 1PX -0.04844 -0.14713 0.07131 0.14555 -0.18695 3 1PY 0.07676 -0.07741 0.06879 0.15978 0.06303 4 1PZ 0.02015 -0.02738 0.00586 0.09191 0.00558 5 2 C 1S 0.35635 0.24384 -0.38377 -0.19726 0.34952 6 1PX 0.04850 -0.14704 -0.07131 -0.14543 -0.18700 7 1PY 0.07672 0.07750 0.06886 0.15989 -0.06292 8 1PZ 0.02012 0.02737 0.00589 0.09191 -0.00550 9 3 C 1S 0.35646 0.46431 0.01543 0.36645 -0.07364 10 1PX 0.09267 -0.02196 0.02425 -0.11416 0.00727 11 1PY -0.00585 -0.00883 0.18617 0.01416 -0.27944 12 1PZ -0.03726 -0.02467 -0.00130 0.08372 -0.01297 13 4 C 1S 0.35188 0.19871 0.43328 -0.20260 -0.28109 14 1PX 0.07190 -0.15581 0.13510 -0.20389 0.20606 15 1PY -0.09515 -0.07836 0.05034 -0.16636 -0.01376 16 1PZ 0.02967 0.02936 0.00072 0.09572 -0.01261 17 5 C 1S 0.35188 -0.19888 0.43320 -0.20257 0.28113 18 1PX -0.07198 -0.15568 -0.13513 0.20376 0.20603 19 1PY -0.09510 0.07847 0.05047 -0.16653 0.01363 20 1PZ 0.02965 -0.02936 0.00070 0.09574 0.01263 21 6 C 1S 0.35647 -0.46430 0.01525 0.36648 0.07361 22 1PX -0.09267 -0.02194 -0.02411 0.11416 0.00748 23 1PY -0.00577 0.00877 0.18618 0.01408 0.27942 24 1PZ -0.03728 0.02468 -0.00128 0.08374 0.01303 25 7 H 1S 0.13565 -0.11425 -0.18869 -0.10176 -0.22130 26 8 H 1S 0.13565 0.11432 -0.18864 -0.10173 0.22130 27 9 H 1S 0.12784 0.22542 -0.00162 0.21367 -0.04002 28 10 H 1S 0.10934 0.10018 0.18336 -0.11821 -0.20146 29 11 H 1S 0.10934 -0.10025 0.18332 -0.11819 0.20149 30 12 H 1S 0.12784 -0.22541 -0.00171 0.21369 0.04000 31 13 H 1S 0.14654 0.19402 0.00664 0.21340 -0.04099 32 14 H 1S 0.14654 -0.19400 0.00656 0.21341 0.04099 33 15 H 1S 0.14210 -0.11444 -0.17207 -0.12810 -0.20122 34 16 H 1S 0.14209 0.11452 -0.17205 -0.12809 0.20122 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S 0.18456 -0.00177 0.00434 -0.00723 0.05837 2 1PX 0.07749 0.16886 -0.01285 -0.28537 0.00068 3 1PY -0.10949 -0.16957 -0.20877 -0.24016 -0.13720 4 1PZ -0.11202 -0.10103 0.38357 -0.16271 0.22342 5 2 C 1S -0.18457 -0.00165 0.00418 -0.00727 -0.05840 6 1PX 0.07741 -0.16905 0.01288 0.28517 0.00057 7 1PY 0.10953 -0.16952 -0.20863 -0.24029 0.13718 8 1PZ 0.11160 -0.10110 0.38371 -0.16286 -0.22346 9 3 C 1S 0.21256 0.02333 -0.01938 -0.01639 0.03689 10 1PX -0.12840 -0.33683 -0.01089 0.03952 -0.25716 11 1PY -0.06609 0.00977 -0.06068 0.39727 -0.00602 12 1PZ 0.22470 -0.06076 0.30989 0.14615 -0.37333 13 4 C 1S -0.26387 0.02204 0.01139 0.01726 -0.08312 14 1PX 0.17531 -0.23097 0.07586 -0.28010 0.03454 15 1PY -0.11925 0.29538 0.19245 -0.08323 -0.07497 16 1PZ 0.07900 -0.13945 0.07346 0.21878 -0.04505 17 5 C 1S 0.26386 0.02188 0.01156 0.01733 0.08311 18 1PX 0.17562 0.23111 -0.07560 0.28004 0.03414 19 1PY 0.11916 0.29512 0.19262 -0.08337 0.07503 20 1PZ -0.07912 -0.13937 0.07337 0.21883 0.04502 21 6 C 1S -0.21253 0.02348 -0.01953 -0.01643 -0.03687 22 1PX -0.12811 0.33694 0.01074 -0.03933 -0.25707 23 1PY 0.06626 0.00947 -0.06076 0.39729 0.00590 24 1PZ -0.22499 -0.06057 0.30962 0.14642 0.37339 25 7 H 1S 0.11726 0.08624 0.25485 -0.00684 0.20354 26 8 H 1S -0.11738 0.08625 0.25479 -0.00700 -0.20355 27 9 H 1S 0.13711 0.23879 -0.06262 -0.05712 0.28499 28 10 H 1S -0.27113 0.27302 0.06098 0.02862 -0.09402 29 11 H 1S 0.27125 0.27284 0.06119 0.02872 0.09388 30 12 H 1S -0.13692 0.23889 -0.06268 -0.05726 -0.28490 31 13 H 1S 0.24215 -0.02484 0.20204 0.10213 -0.25017 32 14 H 1S -0.24231 -0.02469 0.20179 0.10227 0.25026 33 15 H 1S 0.18248 0.12085 -0.21734 0.07184 -0.10557 34 16 H 1S -0.18223 0.12103 -0.21747 0.07192 0.10557 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S 0.07633 -0.04093 0.02847 0.00112 -0.01845 2 1PX -0.29974 0.00469 -0.10519 0.02795 0.44151 3 1PY 0.24709 -0.27677 0.20718 0.24330 0.03273 4 1PZ 0.19564 0.04919 -0.25169 0.34974 -0.02777 5 2 C 1S 0.07630 0.04096 0.02846 -0.00107 -0.01846 6 1PX 0.29996 0.00498 0.10525 0.02864 -0.44144 7 1PY 0.24692 0.27687 0.20702 -0.24337 0.03261 8 1PZ 0.19548 -0.04927 -0.25159 -0.34972 -0.02844 9 3 C 1S 0.01330 0.09729 0.00587 -0.02357 -0.00281 10 1PX 0.13158 0.43204 0.00071 -0.02651 0.32952 11 1PY -0.06230 0.00518 -0.17512 0.34463 -0.02998 12 1PZ -0.11143 -0.13573 0.31443 0.17277 0.03566 13 4 C 1S -0.02873 0.03642 -0.06264 -0.01259 0.01288 14 1PX -0.34768 0.00340 0.09869 0.00126 -0.26340 15 1PY 0.10850 -0.27828 0.28678 -0.15490 0.01526 16 1PZ -0.15632 0.08456 0.05328 0.12719 0.08864 17 5 C 1S -0.02867 -0.03644 -0.06266 0.01256 0.01289 18 1PX 0.34781 0.00358 -0.09848 0.00085 0.26340 19 1PY 0.10827 0.27836 0.28672 0.15492 0.01540 20 1PZ -0.15626 -0.08457 0.05331 -0.12734 0.08841 21 6 C 1S 0.01327 -0.09727 0.00591 0.02359 -0.00277 22 1PX -0.13181 0.43202 -0.00091 -0.02614 -0.32959 23 1PY -0.06222 -0.00565 -0.17505 -0.34461 -0.03041 24 1PZ -0.11126 0.13581 0.31432 -0.17285 0.03537 25 7 H 1S -0.09557 0.16301 -0.24680 0.01660 0.08103 26 8 H 1S -0.09555 -0.16308 -0.24671 -0.01693 0.08091 27 9 H 1S -0.06463 -0.24173 -0.06889 -0.02333 -0.27714 28 10 H 1S 0.23081 -0.17448 0.07927 -0.14825 0.12141 29 11 H 1S 0.23087 0.17451 0.07915 0.14801 0.12174 30 12 H 1S -0.06483 0.24175 -0.06884 0.02385 -0.27712 31 13 H 1S -0.07756 -0.05464 0.24651 0.13165 0.02983 32 14 H 1S -0.07742 0.05465 0.24647 -0.13167 0.02966 33 15 H 1S -0.20167 -0.01628 0.14503 -0.29561 0.12408 34 16 H 1S -0.20170 0.01622 0.14488 0.29543 0.12473 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S 0.00983 0.05004 0.03815 0.11918 -0.14094 2 1PX 0.01358 0.00335 0.05055 0.10711 0.59159 3 1PY 0.24076 0.10045 0.07812 0.34712 0.08171 4 1PZ -0.27834 0.05949 0.03009 0.12202 0.02982 5 2 C 1S -0.00986 0.05003 -0.03814 0.11924 0.14086 6 1PX 0.01339 -0.00325 0.05048 -0.10665 0.59158 7 1PY -0.24075 0.10044 -0.07815 0.34723 -0.08231 8 1PZ 0.27835 0.05949 -0.03007 0.12193 -0.03002 9 3 C 1S 0.01459 -0.00831 0.01451 -0.06337 0.08414 10 1PX -0.00993 -0.04318 0.01588 -0.05848 0.19142 11 1PY 0.24047 -0.04443 -0.01455 0.47985 -0.04938 12 1PZ -0.20880 -0.18217 0.00403 0.04519 -0.08199 13 4 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05221 14 1PX -0.02396 0.01130 0.00150 0.07921 0.13548 15 1PY -0.25936 0.22783 -0.25100 0.19626 0.09412 16 1PZ 0.08383 0.59320 -0.64115 -0.10657 0.01804 17 5 C 1S -0.01651 0.00420 0.00475 -0.08014 0.05216 18 1PX -0.02379 -0.01119 0.00163 -0.07904 0.13537 19 1PY 0.25937 0.22783 0.25099 0.19631 -0.09415 20 1PZ -0.08386 0.59321 0.64115 -0.10659 -0.01804 21 6 C 1S -0.01461 -0.00831 -0.01452 -0.06337 -0.08403 22 1PX -0.01009 0.04315 0.01590 0.05889 0.19130 23 1PY -0.24043 -0.04445 0.01453 0.47981 0.04912 24 1PZ 0.20880 -0.18215 -0.00402 0.04527 0.08189 25 7 H 1S -0.28517 -0.01138 -0.01892 0.11495 -0.07040 26 8 H 1S 0.28521 -0.01134 0.01891 0.11492 0.07037 27 9 H 1S 0.07315 0.08340 -0.03464 -0.01502 0.15981 28 10 H 1S -0.18531 -0.01127 0.00542 -0.13016 0.07465 29 11 H 1S 0.18529 -0.01127 -0.00541 -0.13016 -0.07464 30 12 H 1S -0.07311 0.08337 0.03463 -0.01506 -0.15981 31 13 H 1S -0.16772 -0.18436 0.11202 -0.00162 0.01464 32 14 H 1S 0.16775 -0.18435 -0.11201 -0.00163 -0.01454 33 15 H 1S 0.19566 -0.04039 -0.00771 0.07910 -0.05660 34 16 H 1S -0.19555 -0.04042 0.00772 0.07917 0.05658 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S -0.09816 0.15221 0.24523 -0.02924 0.03626 2 1PX -0.05682 0.06135 -0.24272 -0.00051 -0.10911 3 1PY -0.18628 0.31362 0.23916 -0.16208 0.06196 4 1PZ -0.13522 0.10177 0.15204 0.33689 -0.16198 5 2 C 1S -0.09820 -0.15221 -0.24525 -0.02914 -0.03627 6 1PX 0.05642 0.06112 -0.24293 0.00049 -0.10908 7 1PY -0.18629 -0.31375 -0.23909 -0.16187 -0.06167 8 1PZ -0.13514 -0.10164 -0.15173 0.33718 0.16170 9 3 C 1S 0.24773 0.01603 0.17360 0.05477 -0.03047 10 1PX 0.31419 -0.02050 0.25500 0.20018 0.20701 11 1PY 0.08660 -0.48035 -0.00040 0.04197 -0.00596 12 1PZ -0.27823 0.00228 -0.22545 0.12378 0.31974 13 4 C 1S -0.17019 0.15859 -0.07400 -0.05217 0.11730 14 1PX 0.12885 -0.20215 0.29191 0.03368 0.18290 15 1PY 0.31403 -0.19904 0.14497 0.05133 -0.10007 16 1PZ -0.09558 0.13980 0.00372 -0.03649 -0.03564 17 5 C 1S -0.17019 -0.15862 0.07397 -0.05220 -0.11733 18 1PX -0.12866 -0.20199 0.29177 -0.03367 0.18296 19 1PY 0.31417 0.19923 -0.14514 0.05142 0.09985 20 1PZ -0.09556 -0.13982 -0.00372 -0.03643 0.03569 21 6 C 1S 0.24777 -0.01599 -0.17356 0.05483 0.03040 22 1PX -0.31417 -0.02016 0.25488 -0.20014 0.20705 23 1PY 0.08683 0.48038 0.00024 0.04204 0.00581 24 1PZ -0.27832 -0.00224 0.22551 0.12347 -0.31963 25 7 H 1S 0.04914 0.06286 -0.02743 -0.31428 0.15319 26 8 H 1S 0.04914 -0.06292 0.02730 -0.31445 -0.15285 27 9 H 1S 0.03521 -0.02093 0.04016 0.19869 0.32314 28 10 H 1S -0.08695 -0.05462 0.13784 0.00770 0.06899 29 11 H 1S -0.08692 0.05463 -0.13786 0.00772 -0.06889 30 12 H 1S 0.03529 0.02095 -0.04011 0.19852 -0.32304 31 13 H 1S 0.12122 -0.01619 0.11437 -0.18854 -0.31383 32 14 H 1S 0.12122 0.01617 -0.11443 -0.18829 0.31382 33 15 H 1S -0.09944 0.00931 0.09248 0.34278 -0.14581 34 16 H 1S -0.09945 -0.00928 -0.09230 0.34294 0.14551 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.08496 -0.01242 -0.12985 0.06810 0.09914 2 1PX -0.02646 -0.01264 -0.06039 0.00874 0.04588 3 1PY 0.12493 -0.17359 0.07217 -0.15187 -0.06951 4 1PZ -0.17994 0.21387 0.14078 0.31339 -0.00803 5 2 C 1S -0.08496 0.01249 -0.12929 -0.06921 0.09928 6 1PX 0.02659 -0.01263 0.06036 0.00926 -0.04595 7 1PY 0.12479 0.17349 0.07090 0.15241 -0.06959 8 1PZ -0.17999 -0.21395 0.14360 -0.31216 -0.00791 9 3 C 1S -0.05934 -0.23090 -0.21028 0.09262 0.27066 10 1PX 0.24824 0.01787 0.00721 0.01986 -0.14888 11 1PY 0.01093 -0.05741 0.02112 -0.02084 0.12630 12 1PZ 0.23825 0.02007 -0.26882 0.20070 0.03083 13 4 C 1S -0.13051 0.39310 -0.16028 -0.20978 -0.24358 14 1PX 0.08648 0.20466 0.12650 -0.08534 0.22242 15 1PY -0.09331 0.00926 -0.14927 -0.15654 -0.10066 16 1PZ 0.01978 -0.00650 0.08251 0.03397 0.03355 17 5 C 1S -0.13041 -0.39310 -0.16234 0.20818 -0.24362 18 1PX -0.08665 0.20465 -0.12573 -0.08648 -0.22250 19 1PY -0.09332 -0.00939 -0.15052 0.15518 -0.10056 20 1PZ 0.01975 0.00650 0.08277 -0.03321 0.03355 21 6 C 1S -0.05938 0.23097 -0.20930 -0.09451 0.27067 22 1PX -0.24838 0.01784 -0.00735 0.01981 0.14898 23 1PY 0.01109 0.05744 0.02100 0.02114 0.12613 24 1PZ 0.23847 -0.01991 -0.26698 -0.20308 0.03092 25 7 H 1S 0.26099 -0.21140 0.06265 -0.31440 -0.10096 26 8 H 1S 0.26099 0.21135 0.05986 0.31491 -0.10116 27 9 H 1S 0.34535 0.18187 0.05343 0.00995 -0.27929 28 10 H 1S 0.22087 -0.20357 0.29443 0.22863 0.35008 29 11 H 1S 0.22090 0.20353 0.29651 -0.22575 0.35018 30 12 H 1S 0.34556 -0.18180 0.05347 -0.00944 -0.27930 31 13 H 1S -0.21057 0.13306 0.35712 -0.24099 -0.18344 32 14 H 1S -0.21081 -0.13324 0.35483 0.24416 -0.18348 33 15 H 1S -0.08798 0.18169 0.21378 0.19547 -0.07925 34 16 H 1S -0.08796 -0.18176 0.21561 -0.19357 -0.07929 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.10501 0.34448 0.38817 0.08182 2 1PX 0.07522 0.21054 0.03846 -0.04320 3 1PY -0.08584 -0.10845 -0.14612 -0.10583 4 1PZ -0.10470 -0.04391 -0.09336 -0.09961 5 2 C 1S -0.10542 0.34452 -0.38800 -0.08175 6 1PX 0.07556 -0.21055 0.03849 -0.04313 7 1PY 0.08592 -0.10832 0.14607 0.10585 8 1PZ 0.10472 -0.04365 0.09326 0.09957 9 3 C 1S 0.05637 -0.21842 0.07615 -0.33553 10 1PX -0.25482 0.09319 0.07601 0.11379 11 1PY -0.03700 0.10025 -0.04183 -0.02321 12 1PZ -0.04035 -0.02434 -0.00439 -0.12157 13 4 C 1S 0.15733 -0.03316 0.01340 -0.18140 14 1PX 0.37817 0.02171 -0.12900 -0.11804 15 1PY -0.23066 -0.04804 0.17778 -0.23109 16 1PZ 0.10215 0.00966 -0.05943 0.11380 17 5 C 1S -0.15729 -0.03337 -0.01344 0.18141 18 1PX 0.37838 -0.02118 -0.12918 -0.11784 19 1PY 0.23044 -0.04770 -0.17772 0.23119 20 1PZ -0.10213 0.00951 0.05942 -0.11382 21 6 C 1S -0.05599 -0.21850 -0.07617 0.33558 22 1PX -0.25464 -0.09349 0.07605 0.11380 23 1PY 0.03708 0.10034 0.04182 0.02311 24 1PZ 0.04040 -0.02424 0.00443 0.12163 25 7 H 1S -0.08565 -0.29995 -0.29658 -0.04667 26 8 H 1S 0.08598 -0.30003 0.29643 0.04660 27 9 H 1S -0.24351 0.19971 0.00379 0.24021 28 10 H 1S 0.24732 0.06102 -0.19731 0.23397 29 11 H 1S -0.24741 0.06065 0.19737 -0.23398 30 12 H 1S 0.24318 0.20008 -0.00378 -0.24025 31 13 H 1S -0.00154 0.15660 -0.05146 0.29513 32 14 H 1S 0.00123 0.15656 0.05146 -0.29520 33 15 H 1S -0.18599 -0.30686 -0.35082 -0.12048 34 16 H 1S 0.18637 -0.30672 0.35065 0.12042 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.02003 0.99634 3 1PY -0.03535 -0.02848 1.03167 4 1PZ -0.01240 -0.01256 -0.03484 1.12818 5 2 C 1S 0.20388 -0.44195 0.03433 0.01658 1.08719 6 1PX 0.44197 -0.74197 0.02815 0.01608 -0.02006 7 1PY 0.03403 -0.02758 0.09331 0.01108 -0.03533 8 1PZ 0.01645 -0.01583 0.01109 0.06651 -0.01238 9 3 C 1S -0.00054 0.00423 -0.00698 -0.00334 0.19918 10 1PX -0.01077 0.02267 0.00526 0.00220 0.20400 11 1PY -0.00219 -0.02055 0.00908 0.00409 -0.36138 12 1PZ -0.00861 -0.00405 -0.00309 -0.00144 -0.14438 13 4 C 1S -0.02028 0.01353 -0.01405 -0.00571 0.00014 14 1PX -0.00320 -0.01651 -0.01081 -0.00518 -0.00307 15 1PY 0.02852 -0.00880 0.02868 0.01158 0.00373 16 1PZ 0.02947 0.03442 0.06095 0.02085 0.00259 17 5 C 1S 0.00013 0.00203 -0.00616 0.00737 -0.02028 18 1PX 0.00307 0.00738 -0.01056 0.00777 0.00323 19 1PY 0.00373 0.00883 0.00683 -0.00026 0.02851 20 1PZ 0.00259 -0.00273 -0.02782 -0.00139 0.02946 21 6 C 1S 0.19918 0.15654 0.38527 0.14137 -0.00054 22 1PX -0.20427 -0.05103 -0.31312 -0.11281 0.01077 23 1PY -0.36119 -0.26644 -0.51623 -0.23043 -0.00220 24 1PZ -0.14446 -0.10281 -0.23133 -0.01713 -0.00862 25 7 H 1S 0.50942 0.26702 -0.62770 0.50070 -0.00770 26 8 H 1S -0.00769 0.00789 -0.00522 -0.00928 0.50941 27 9 H 1S 0.03544 -0.05780 0.00793 0.00443 -0.01077 28 10 H 1S 0.00835 -0.00372 0.00451 0.00275 0.02591 29 11 H 1S 0.02591 0.01897 0.04536 0.01615 0.00834 30 12 H 1S -0.01077 0.00513 -0.01094 -0.00139 0.03545 31 13 H 1S -0.00611 -0.00555 -0.01069 -0.00308 0.00243 32 14 H 1S 0.00244 -0.00126 0.00141 -0.00914 -0.00613 33 15 H 1S 0.50541 0.25517 -0.12635 -0.79932 -0.00657 34 16 H 1S -0.00658 0.00445 -0.00799 0.00297 0.50541 6 7 8 9 10 6 1PX 0.99639 7 1PY 0.02851 1.03161 8 1PZ 0.01256 -0.03482 1.12819 9 3 C 1S -0.15624 0.38544 0.14126 1.08169 10 1PX -0.05059 0.31281 0.11254 -0.04107 1.07142 11 1PY 0.26609 -0.51679 -0.23037 -0.00487 -0.00389 12 1PZ 0.10256 -0.23129 -0.01702 0.02501 0.04290 13 4 C 1S -0.00204 -0.00616 0.00737 0.22992 0.24874 14 1PX 0.00738 0.01056 -0.00777 -0.20339 -0.11729 15 1PY -0.00883 0.00684 -0.00026 -0.35816 -0.32229 16 1PZ 0.00271 -0.02782 -0.00140 0.13319 0.12551 17 5 C 1S -0.01353 -0.01404 -0.00570 -0.00181 -0.01015 18 1PX -0.01648 0.01084 0.00519 0.00741 0.01831 19 1PY 0.00883 0.02867 0.01156 0.00461 -0.01266 20 1PZ -0.03436 0.06098 0.02084 -0.01142 -0.00677 21 6 C 1S -0.00423 -0.00697 -0.00335 -0.02937 -0.02117 22 1PX 0.02268 -0.00527 -0.00220 0.02117 0.01070 23 1PY 0.02053 0.00906 0.00410 0.00264 0.00006 24 1PZ 0.00405 -0.00309 -0.00143 0.01226 0.01696 25 7 H 1S -0.00789 -0.00522 -0.00928 0.01895 0.01656 26 8 H 1S -0.26731 -0.62732 0.50103 -0.00896 -0.00884 27 9 H 1S -0.00513 -0.01094 -0.00138 0.51151 -0.79749 28 10 H 1S -0.01893 0.04539 0.01614 -0.01888 -0.01357 29 11 H 1S 0.00372 0.00451 0.00274 0.04484 0.04399 30 12 H 1S 0.05782 0.00789 0.00441 0.01014 0.00499 31 13 H 1S 0.00125 0.00141 -0.00914 0.50142 0.02118 32 14 H 1S 0.00551 -0.01069 -0.00307 0.00348 0.00802 33 15 H 1S -0.00445 -0.00798 0.00298 0.01976 0.01590 34 16 H 1S -0.25548 -0.12650 -0.79919 0.00069 0.00157 11 12 13 14 15 11 1PY 0.98622 12 1PZ -0.00281 1.11547 13 4 C 1S 0.37771 -0.16561 1.11047 14 1PX -0.31565 0.13486 -0.04351 1.00386 15 1PY -0.41233 0.24933 0.04579 -0.03270 1.02300 16 1PZ 0.23311 0.05279 -0.01436 0.01149 -0.00459 17 5 C 1S -0.00054 -0.00515 0.32315 0.50973 -0.00832 18 1PX 0.02201 -0.00481 -0.50974 -0.60684 -0.00314 19 1PY 0.00502 -0.02456 -0.00792 0.00378 0.24337 20 1PZ -0.01795 -0.05536 0.00509 -0.00280 0.28811 21 6 C 1S 0.00266 0.01226 -0.00181 -0.00741 0.00462 22 1PX -0.00011 -0.01696 0.01015 0.01830 0.01265 23 1PY -0.05052 -0.00201 -0.00054 -0.02202 0.00502 24 1PZ -0.00203 -0.01505 -0.00515 0.00480 -0.02456 25 7 H 1S -0.03116 -0.01248 0.00628 0.00187 -0.00821 26 8 H 1S 0.00103 0.00196 0.03573 -0.02684 -0.04313 27 9 H 1S 0.02565 -0.27158 -0.00724 -0.00195 0.00106 28 10 H 1S -0.02380 0.01790 0.57468 -0.43698 0.61887 29 11 H 1S 0.06668 -0.02622 -0.01880 -0.02015 0.00331 30 12 H 1S -0.00097 -0.00292 0.03708 0.04661 0.01250 31 13 H 1S 0.00086 0.84196 0.00336 0.00174 0.01643 32 14 H 1S 0.00100 0.00666 0.00113 0.00492 -0.03779 33 15 H 1S -0.03125 -0.00800 0.00354 -0.00110 -0.00624 34 16 H 1S 0.00513 0.00738 0.00027 0.00008 0.00383 16 17 18 19 20 16 1PZ 1.01883 17 5 C 1S 0.00515 1.11047 18 1PX 0.00286 0.04355 1.00391 19 1PY 0.28810 0.04576 0.03272 1.02295 20 1PZ 0.86012 -0.01435 -0.01149 -0.00458 1.01884 21 6 C 1S -0.01142 0.22991 0.20309 -0.35832 0.13321 22 1PX 0.00677 -0.24840 -0.11674 0.32201 -0.12533 23 1PY -0.01795 0.37793 0.31540 -0.41288 0.23324 24 1PZ -0.05535 -0.16561 -0.13466 0.24944 0.05278 25 7 H 1S -0.01383 0.03573 0.02681 -0.04316 0.01995 26 8 H 1S 0.01994 0.00627 -0.00188 -0.00820 -0.01382 27 9 H 1S -0.01395 0.03708 -0.04660 0.01254 0.03482 28 10 H 1S -0.24779 -0.01880 0.02015 0.00330 -0.00429 29 11 H 1S -0.00429 0.57468 0.43750 0.61852 -0.24774 30 12 H 1S 0.03481 -0.00724 0.00196 0.00106 -0.01395 31 13 H 1S 0.03730 0.00114 -0.00494 -0.03779 -0.10153 32 14 H 1S -0.10152 0.00336 -0.00173 0.01643 0.03729 33 15 H 1S -0.00641 0.00026 -0.00010 0.00385 0.01051 34 16 H 1S 0.01053 0.00354 0.00110 -0.00624 -0.00641 21 22 23 24 25 21 6 C 1S 1.08169 22 1PX 0.04106 1.07143 23 1PY -0.00491 0.00383 0.98621 24 1PZ 0.02502 -0.04292 -0.00279 1.11545 25 7 H 1S -0.00896 0.00884 0.00103 0.00197 0.87780 26 8 H 1S 0.01893 -0.01656 -0.03112 -0.01248 -0.02390 27 9 H 1S 0.01014 -0.00499 -0.00097 -0.00292 -0.00553 28 10 H 1S 0.04484 -0.04393 0.06672 -0.02622 0.00729 29 11 H 1S -0.01888 0.01355 -0.02382 0.01790 -0.00913 30 12 H 1S 0.51152 0.79756 0.02504 -0.27143 0.00847 31 13 H 1S 0.00348 -0.00802 0.00101 0.00665 0.00427 32 14 H 1S 0.50143 -0.02134 0.00077 0.84195 -0.01780 33 15 H 1S 0.00069 -0.00157 0.00514 0.00737 0.01494 34 16 H 1S 0.01979 -0.01594 -0.03127 -0.00801 0.03840 26 27 28 29 30 26 8 H 1S 0.87780 27 9 H 1S 0.00849 0.87131 28 10 H 1S -0.00913 -0.01609 0.86557 29 11 H 1S 0.00729 -0.01149 -0.01336 0.86557 30 12 H 1S -0.00553 0.00441 -0.01149 -0.01609 0.87131 31 13 H 1S -0.01782 0.01888 0.02894 0.00243 -0.00153 32 14 H 1S 0.00427 -0.00153 0.00243 0.02895 0.01888 33 15 H 1S 0.03843 -0.00588 0.00265 0.00306 -0.01529 34 16 H 1S 0.01494 -0.01530 0.00305 0.00265 -0.00589 31 32 33 34 31 13 H 1S 0.85915 32 14 H 1S 0.02292 0.85915 33 15 H 1S 0.00222 0.05905 0.87182 34 16 H 1S 0.05904 0.00222 -0.02358 0.87183 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.00000 0.99634 3 1PY 0.00000 0.00000 1.03167 4 1PZ 0.00000 0.00000 0.00000 1.12818 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08719 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 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0.00000 1.07142 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 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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 1.01883 17 5 C 1S 0.00000 1.11047 18 1PX 0.00000 0.00000 1.00391 19 1PY 0.00000 0.00000 0.00000 1.02295 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01884 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 1.08169 22 1PX 0.00000 1.07143 23 1PY 0.00000 0.00000 0.98621 24 1PZ 0.00000 0.00000 0.00000 1.11545 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87780 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 0.87780 27 9 H 1S 0.00000 0.87131 28 10 H 1S 0.00000 0.00000 0.86557 29 11 H 1S 0.00000 0.00000 0.00000 0.86557 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87131 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 0.85915 32 14 H 1S 0.00000 0.85915 33 15 H 1S 0.00000 0.00000 0.87182 34 16 H 1S 0.00000 0.00000 0.00000 0.87183 Gross orbital populations: 1 1 1 C 1S 1.08719 2 1PX 0.99634 3 1PY 1.03167 4 1PZ 1.12818 5 2 C 1S 1.08719 6 1PX 0.99639 7 1PY 1.03161 8 1PZ 1.12819 9 3 C 1S 1.08169 10 1PX 1.07142 11 1PY 0.98622 12 1PZ 1.11547 13 4 C 1S 1.11047 14 1PX 1.00386 15 1PY 1.02300 16 1PZ 1.01883 17 5 C 1S 1.11047 18 1PX 1.00391 19 1PY 1.02295 20 1PZ 1.01884 21 6 C 1S 1.08169 22 1PX 1.07143 23 1PY 0.98621 24 1PZ 1.11545 25 7 H 1S 0.87780 26 8 H 1S 0.87780 27 9 H 1S 0.87131 28 10 H 1S 0.86557 29 11 H 1S 0.86557 30 12 H 1S 0.87131 31 13 H 1S 0.85915 32 14 H 1S 0.85915 33 15 H 1S 0.87182 34 16 H 1S 0.87183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243391 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243393 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254795 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156155 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156161 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254794 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 0.877797 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865573 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 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 0.859154 0.000000 0.000000 0.000000 14 H 0.000000 0.859151 0.000000 0.000000 15 H 0.000000 0.000000 0.871822 0.000000 16 H 0.000000 0.000000 0.000000 0.871828 Mulliken charges: 1 1 C -0.243391 2 C -0.243393 3 C -0.254795 4 C -0.156155 5 C -0.156161 6 C -0.254794 7 H 0.122203 8 H 0.122204 9 H 0.128691 10 H 0.134427 11 H 0.134428 12 H 0.128690 13 H 0.140846 14 H 0.140849 15 H 0.128178 16 H 0.128172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006990 2 C 0.006983 3 C 0.014742 4 C -0.021728 5 C -0.021733 6 C 0.014745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656703501D+02 E-N=-2.509985743200D+02 KE=-2.116451011285D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624899 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470838 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471691 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251926 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227060 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211121 Total kinetic energy from orbitals=-2.116451011285D+01 Calling FoFJK, ICntrl= 2127 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 -0.000025129 0.000037467 0.000010339 2 6 0.000025417 0.000036920 0.000010430 3 6 0.000095197 -0.000016827 -0.000001809 4 6 0.000061326 -0.000051670 0.000010058 5 6 -0.000061421 -0.000051109 0.000009484 6 6 -0.000095510 -0.000017542 -0.000001530 7 1 -0.000004296 -0.000009533 0.000006343 8 1 0.000004340 -0.000009275 0.000006309 9 1 -0.000051274 -0.000000817 -0.000024372 10 1 -0.000017091 0.000024917 -0.000000239 11 1 0.000017031 0.000024856 -0.000000200 12 1 0.000051448 -0.000000888 -0.000024370 13 1 0.000004918 0.000018144 0.000015657 14 1 -0.000004933 0.000018098 0.000015662 15 1 0.000003539 -0.000001263 -0.000015931 16 1 -0.000003563 -0.000001476 -0.000015830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095510 RMS 0.000031077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068395 RMS 0.000016240 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00700 0.01304 0.01387 0.01881 Eigenvalues --- 0.02783 0.02906 0.03611 0.04412 0.04732 Eigenvalues --- 0.05078 0.05763 0.05794 0.07902 0.08635 Eigenvalues --- 0.08640 0.09292 0.09312 0.10030 0.11808 Eigenvalues --- 0.12528 0.16000 0.16000 0.19604 0.20666 Eigenvalues --- 0.21879 0.27124 0.27206 0.28500 0.30545 Eigenvalues --- 0.31918 0.32507 0.32507 0.32854 0.32854 Eigenvalues --- 0.33031 0.33032 0.33054 0.33055 0.35479 Eigenvalues --- 0.35479 0.55177 RFO step: Lambda=-9.45790236D-08 EMin= 2.82610147D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013919 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91161 -0.00005 0.00000 -0.00017 -0.00017 2.91144 R2 2.91023 -0.00003 0.00000 -0.00012 -0.00012 2.91012 R3 2.08956 0.00001 0.00000 0.00003 0.00003 2.08958 R4 2.09309 0.00002 0.00000 0.00005 0.00005 2.09314 R5 2.91024 -0.00003 0.00000 -0.00011 -0.00011 2.91013 R6 2.08956 0.00001 0.00000 0.00003 0.00003 2.08959 R7 2.09309 0.00002 0.00000 0.00005 0.00005 2.09314 R8 2.83523 -0.00004 0.00000 -0.00011 -0.00011 2.83512 R9 2.08996 0.00006 0.00000 0.00017 0.00017 2.09013 R10 2.09926 0.00002 0.00000 0.00005 0.00005 2.09931 R11 2.52780 -0.00007 0.00000 -0.00012 -0.00012 2.52768 R12 2.04905 0.00003 0.00000 0.00008 0.00008 2.04913 R13 2.83523 -0.00004 0.00000 -0.00011 -0.00011 2.83512 R14 2.04905 0.00003 0.00000 0.00008 0.00008 2.04913 R15 2.08996 0.00006 0.00000 0.00017 0.00017 2.09013 R16 2.09925 0.00002 0.00000 0.00005 0.00005 2.09930 A1 2.00238 -0.00001 0.00000 -0.00006 -0.00006 2.00232 A2 1.91369 -0.00001 0.00000 -0.00006 -0.00006 1.91363 A3 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A4 1.90172 0.00001 0.00000 0.00005 0.00005 1.90177 A5 1.89399 0.00000 0.00000 0.00002 0.00002 1.89401 A6 1.84890 0.00000 0.00000 0.00004 0.00004 1.84894 A7 2.00241 -0.00001 0.00000 -0.00006 -0.00006 2.00236 A8 1.91368 -0.00001 0.00000 -0.00006 -0.00006 1.91362 A9 1.89688 0.00000 0.00000 0.00002 0.00002 1.89689 A10 1.90170 0.00001 0.00000 0.00005 0.00005 1.90175 A11 1.89400 0.00000 0.00000 0.00002 0.00002 1.89402 A12 1.84890 0.00000 0.00000 0.00004 0.00004 1.84894 A13 1.95130 0.00001 0.00000 -0.00001 -0.00001 1.95129 A14 1.91285 -0.00001 0.00000 -0.00006 -0.00006 1.91279 A15 1.91129 0.00001 0.00000 0.00015 0.00015 1.91144 A16 1.93875 0.00000 0.00000 -0.00003 -0.00003 1.93872 A17 1.89648 -0.00001 0.00000 -0.00011 -0.00011 1.89637 A18 1.85023 0.00000 0.00000 0.00007 0.00007 1.85030 A19 2.09103 0.00000 0.00000 -0.00007 -0.00007 2.09096 A20 2.04005 0.00000 0.00000 0.00002 0.00002 2.04008 A21 2.15209 0.00000 0.00000 0.00004 0.00004 2.15214 A22 2.09101 0.00000 0.00000 -0.00007 -0.00007 2.09094 A23 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A24 2.04007 0.00000 0.00000 0.00003 0.00003 2.04009 A25 1.95121 0.00001 0.00000 -0.00001 -0.00001 1.95121 A26 1.91287 -0.00001 0.00000 -0.00006 -0.00006 1.91281 A27 1.91131 0.00001 0.00000 0.00015 0.00015 1.91145 A28 1.93876 0.00000 0.00000 -0.00003 -0.00003 1.93873 A29 1.89651 -0.00001 0.00000 -0.00011 -0.00011 1.89640 A30 1.85024 0.00000 0.00000 0.00007 0.00007 1.85031 D1 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D2 -2.14588 0.00000 0.00000 0.00004 0.00004 -2.14584 D3 2.12375 0.00000 0.00000 0.00001 0.00001 2.12377 D4 2.14667 0.00000 0.00000 -0.00001 -0.00001 2.14666 D5 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D6 -2.01316 0.00000 0.00000 -0.00001 -0.00001 -2.01317 D7 -2.12295 0.00000 0.00000 0.00001 0.00001 -2.12294 D8 2.01397 0.00000 0.00000 0.00004 0.00004 2.01401 D9 0.00041 0.00000 0.00000 0.00001 0.00001 0.00043 D10 -0.68656 -0.00001 0.00000 -0.00020 -0.00020 -0.68677 D11 -2.84408 0.00000 0.00000 -0.00012 -0.00012 -2.84420 D12 1.41629 -0.00001 0.00000 -0.00025 -0.00025 1.41604 D13 -2.83926 0.00000 0.00000 -0.00012 -0.00012 -2.83938 D14 1.28641 0.00001 0.00000 -0.00003 -0.00003 1.28637 D15 -0.73641 0.00000 0.00000 -0.00017 -0.00017 -0.73658 D16 1.43835 0.00000 0.00000 -0.00021 -0.00021 1.43815 D17 -0.71917 0.00000 0.00000 -0.00012 -0.00012 -0.71929 D18 -2.74198 -0.00001 0.00000 -0.00026 -0.00026 -2.74223 D19 0.68599 0.00001 0.00000 0.00019 0.00019 0.68618 D20 2.84354 0.00000 0.00000 0.00010 0.00010 2.84364 D21 -1.41686 0.00001 0.00000 0.00023 0.00023 -1.41662 D22 2.83869 0.00000 0.00000 0.00010 0.00010 2.83879 D23 -1.28695 -0.00001 0.00000 0.00002 0.00002 -1.28693 D24 0.73584 0.00000 0.00000 0.00015 0.00015 0.73599 D25 -1.43893 0.00000 0.00000 0.00019 0.00019 -1.43875 D26 0.71861 0.00000 0.00000 0.00010 0.00010 0.71872 D27 2.74140 0.00001 0.00000 0.00024 0.00024 2.74163 D28 -0.72518 -0.00001 0.00000 -0.00020 -0.00020 -0.72537 D29 2.42006 0.00000 0.00000 0.00015 0.00015 2.42021 D30 -2.86805 0.00000 0.00000 -0.00009 -0.00009 -2.86815 D31 0.27719 0.00000 0.00000 0.00025 0.00025 0.27744 D32 1.38629 0.00000 0.00000 -0.00009 -0.00009 1.38620 D33 -1.75165 0.00001 0.00000 0.00025 0.00025 -1.75140 D34 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D35 -3.13770 0.00001 0.00000 0.00037 0.00037 -3.13733 D36 3.13775 -0.00001 0.00000 -0.00037 -0.00037 3.13738 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.72528 0.00001 0.00000 0.00020 0.00020 0.72548 D39 2.86812 0.00000 0.00000 0.00010 0.00010 2.86822 D40 -1.38618 0.00000 0.00000 0.00010 0.00010 -1.38608 D41 -2.41991 0.00000 0.00000 -0.00015 -0.00015 -2.42006 D42 -0.27707 0.00000 0.00000 -0.00025 -0.00025 -0.27732 D43 1.75181 -0.00001 0.00000 -0.00025 -0.00025 1.75156 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-4.728947D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1057 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1076 -DE/DX = 0.0 ! ! R5 R(2,3) 1.54 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1057 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1076 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R9 R(3,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(3,13) 1.1109 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3377 -DE/DX = -0.0001 ! ! R12 R(4,10) 1.0843 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5003 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0843 -DE/DX = 0.0 ! ! R15 R(6,12) 1.106 -DE/DX = 0.0001 ! ! R16 R(6,14) 1.1109 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7279 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.6462 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.6838 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.9606 -DE/DX = 0.0 ! ! A5 A(6,1,15) 108.5177 -DE/DX = 0.0 ! ! A6 A(7,1,15) 105.9344 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7298 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.646 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.6831 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.9593 -DE/DX = 0.0 ! ! A11 A(3,2,16) 108.5182 -DE/DX = 0.0 ! ! A12 A(8,2,16) 105.9342 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8012 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.5984 -DE/DX = 0.0 ! ! A15 A(2,3,13) 109.5087 -DE/DX = 0.0 ! ! A16 A(4,3,9) 111.0821 -DE/DX = 0.0 ! ! A17 A(4,3,13) 108.6603 -DE/DX = 0.0 ! ! A18 A(9,3,13) 106.0107 -DE/DX = 0.0 ! ! A19 A(3,4,5) 119.8074 -DE/DX = 0.0 ! ! A20 A(3,4,10) 116.8864 -DE/DX = 0.0 ! ! A21 A(5,4,10) 123.3058 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.8063 -DE/DX = 0.0 ! ! A23 A(4,5,11) 123.3062 -DE/DX = 0.0 ! ! A24 A(6,5,11) 116.8872 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.7964 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.5992 -DE/DX = 0.0 ! ! A27 A(1,6,14) 109.5098 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.083 -DE/DX = 0.0 ! ! A29 A(5,6,14) 108.6622 -DE/DX = 0.0 ! ! A30 A(12,6,14) 106.0112 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0223 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -122.9498 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 121.682 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.995 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0228 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -115.3453 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -121.6359 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 115.3919 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) 0.0237 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -39.3371 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -162.9539 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 81.1474 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -162.6775 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 73.7058 -DE/DX = 0.0 ! ! D15 D(7,1,6,14) -42.1929 -DE/DX = 0.0 ! ! D16 D(15,1,6,5) 82.4116 -DE/DX = 0.0 ! ! D17 D(15,1,6,12) -41.2051 -DE/DX = 0.0 ! ! D18 D(15,1,6,14) -157.1038 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 39.3046 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 162.923 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) -81.18 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 162.645 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) -73.7367 -DE/DX = 0.0 ! ! D24 D(8,2,3,13) 42.1604 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) -82.4449 -DE/DX = 0.0 ! ! D26 D(16,2,3,9) 41.1735 -DE/DX = 0.0 ! ! D27 D(16,2,3,13) 157.0705 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -41.5495 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 138.6594 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -164.3272 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) 15.8817 -DE/DX = 0.0 ! ! D32 D(13,3,4,5) 79.4288 -DE/DX = 0.0 ! ! D33 D(13,3,4,10) -100.3623 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.003 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -179.7769 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 179.7801 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 41.5554 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 164.3314 -DE/DX = 0.0 ! ! D40 D(4,5,6,14) -79.4224 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -138.6508 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) -15.8748 -DE/DX = 0.0 ! ! D43 D(11,5,6,14) 100.3714 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769911 -1.214545 -0.175653 2 6 0 -0.770849 -1.214024 -0.175430 3 6 0 -1.414593 0.095034 0.318194 4 6 0 -0.668299 1.301611 -0.169905 5 6 0 0.669357 1.301094 -0.169827 6 6 0 1.414635 0.093901 0.318301 7 1 0 1.141481 -2.053463 0.441457 8 1 0 -1.142804 -2.052447 0.442124 9 1 0 -2.474432 0.128766 0.003945 10 1 0 -1.263357 2.143253 -0.506463 11 1 0 1.265110 2.142272 -0.506312 12 1 0 2.474558 0.126832 0.004257 13 1 0 -1.423794 0.108094 1.428959 14 1 0 1.423627 0.106803 1.429067 15 1 0 1.124515 -1.414434 -1.205758 16 1 0 -1.125873 -1.414100 -1.205353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540760 0.000000 3 C 2.594405 1.540034 0.000000 4 C 2.898193 2.517730 1.500341 0.000000 5 C 2.517655 2.898283 2.456744 1.337656 0.000000 6 C 1.540029 2.594374 2.829228 2.456730 1.500341 7 H 1.105745 2.177662 3.341369 3.860776 3.442328 8 H 2.177661 1.105747 2.168156 3.442301 3.860654 9 H 3.516035 2.176570 1.105961 2.160534 3.359756 10 H 3.939343 3.409319 2.213173 1.084309 2.134933 11 H 3.409220 3.939459 3.471571 2.134936 1.084308 12 H 2.176576 3.516084 3.901931 3.359760 2.160543 13 H 3.022664 2.179082 1.110880 2.133453 2.891478 14 H 2.179090 3.022370 3.047896 2.891441 2.133475 15 H 1.107617 2.166597 3.323852 3.415271 2.941839 16 H 2.166587 1.107616 2.163802 2.942212 3.415764 6 7 8 9 10 6 C 0.000000 7 H 2.168168 0.000000 8 H 3.341053 2.284285 0.000000 9 H 3.901907 4.245982 2.592860 0.000000 10 H 3.471559 4.928917 4.303283 2.405281 0.000000 11 H 2.213181 4.303225 4.928818 4.277703 2.528467 12 H 1.105959 2.592667 4.245738 4.948990 4.277709 13 H 3.048023 3.496874 2.391806 1.770574 2.813089 14 H 1.110877 2.392014 3.496139 4.150460 3.887581 15 H 2.163793 1.766908 2.874598 4.098447 4.341438 16 H 3.324119 2.874311 1.766905 2.379380 3.627962 11 12 13 14 15 11 H 0.000000 12 H 2.405295 0.000000 13 H 3.887590 4.150575 0.000000 14 H 2.813175 1.770576 2.847421 0.000000 15 H 3.627554 2.379549 3.969094 3.057112 0.000000 16 H 4.342032 4.098869 3.057030 3.969038 2.250388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769902 -1.214551 -0.175653 2 6 0 -0.770858 -1.214018 -0.175430 3 6 0 -1.414592 0.095045 0.318194 4 6 0 -0.668289 1.301616 -0.169905 5 6 0 0.669367 1.301089 -0.169827 6 6 0 1.414636 0.093890 0.318301 7 1 0 1.141465 -2.053472 0.441457 8 1 0 -1.142820 -2.052438 0.442124 9 1 0 -2.474431 0.128785 0.003945 10 1 0 -1.263341 2.143263 -0.506463 11 1 0 1.265126 2.142262 -0.506312 12 1 0 2.474559 0.126813 0.004257 13 1 0 -1.423793 0.108105 1.428959 14 1 0 1.423628 0.106792 1.429067 15 1 0 1.124504 -1.414443 -1.205758 16 1 0 -1.125884 -1.414091 -1.205353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088517 4.6008552 2.5802363 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RPM6|ZDO|C6H10|JS5515|08-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,0.769911,-1.214545,-0.175653|C,-0.7 70849,-1.214024,-0.17543|C,-1.414593,0.095034,0.318194|C,-0.668299,1.3 01611,-0.169905|C,0.669357,1.301094,-0.169827|C,1.414635,0.093901,0.31 8301|H,1.141481,-2.053463,0.441457|H,-1.142804,-2.052447,0.442124|H,-2 .474432,0.128766,0.003945|H,-1.263357,2.143253,-0.506463|H,1.26511,2.1 42272,-0.506312|H,2.474558,0.126832,0.004257|H,-1.423794,0.108094,1.42 8959|H,1.423627,0.106803,1.429067|H,1.124515,-1.414434,-1.205758|H,-1. 125873,-1.4141,-1.205353||Version=EM64W-G09RevD.01|State=1-A|HF=-0.001 7802|RMSD=2.224e-009|RMSF=3.108e-005|Dipole=-0.0001058,-0.1840193,0.08 59269|PG=C01 [X(C6H10)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:02:14 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\CYCLOHEXENEJMOL.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.769911,-1.214545,-0.175653 C,0,-0.770849,-1.214024,-0.17543 C,0,-1.414593,0.095034,0.318194 C,0,-0.668299,1.301611,-0.169905 C,0,0.669357,1.301094,-0.169827 C,0,1.414635,0.093901,0.318301 H,0,1.141481,-2.053463,0.441457 H,0,-1.142804,-2.052447,0.442124 H,0,-2.474432,0.128766,0.003945 H,0,-1.263357,2.143253,-0.506463 H,0,1.26511,2.142272,-0.506312 H,0,2.474558,0.126832,0.004257 H,0,-1.423794,0.108094,1.428959 H,0,1.423627,0.106803,1.429067 H,0,1.124515,-1.414434,-1.205758 H,0,-1.125873,-1.4141,-1.205353 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.54 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1057 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1076 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.54 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1057 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.1076 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.106 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3377 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0843 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5003 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0843 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.106 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1109 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.7279 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.6462 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 108.6838 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.9606 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 108.5177 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 105.9344 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.7298 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.646 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 108.6831 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.9593 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 108.5182 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 105.9342 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.8012 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.5984 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 109.5087 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 111.0821 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 108.6603 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 106.0107 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 119.8074 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 116.8864 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 123.3058 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.8063 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 123.3062 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 116.8872 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 111.7964 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 109.5992 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 109.5098 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.083 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 108.6622 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 106.0112 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0223 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -122.9498 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 121.682 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 122.995 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.0228 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -115.3453 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -121.6359 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 115.3919 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,16) 0.0237 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -39.3371 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -162.9539 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) 81.1474 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -162.6775 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 73.7058 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,14) -42.1929 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,5) 82.4116 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,12) -41.2051 calculate D2E/DX2 analytically ! ! D18 D(15,1,6,14) -157.1038 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 39.3046 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 162.923 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) -81.18 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 162.645 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) -73.7367 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,13) 42.1604 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) -82.4449 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,9) 41.1735 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,13) 157.0705 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -41.5495 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) 138.6594 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -164.3272 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) 15.8817 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,5) 79.4288 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,10) -100.3623 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 0.003 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -179.7769 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) 179.7801 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 41.5554 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 164.3314 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,14) -79.4224 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -138.6508 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) -15.8748 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,14) 100.3714 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769911 -1.214545 -0.175653 2 6 0 -0.770849 -1.214024 -0.175430 3 6 0 -1.414593 0.095034 0.318194 4 6 0 -0.668299 1.301611 -0.169905 5 6 0 0.669357 1.301094 -0.169827 6 6 0 1.414635 0.093901 0.318301 7 1 0 1.141481 -2.053463 0.441457 8 1 0 -1.142804 -2.052447 0.442124 9 1 0 -2.474432 0.128766 0.003945 10 1 0 -1.263357 2.143253 -0.506463 11 1 0 1.265110 2.142272 -0.506312 12 1 0 2.474558 0.126832 0.004257 13 1 0 -1.423794 0.108094 1.428959 14 1 0 1.423627 0.106803 1.429067 15 1 0 1.124515 -1.414434 -1.205758 16 1 0 -1.125873 -1.414100 -1.205353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540760 0.000000 3 C 2.594405 1.540034 0.000000 4 C 2.898193 2.517730 1.500341 0.000000 5 C 2.517655 2.898283 2.456744 1.337656 0.000000 6 C 1.540029 2.594374 2.829228 2.456730 1.500341 7 H 1.105745 2.177662 3.341369 3.860776 3.442328 8 H 2.177661 1.105747 2.168156 3.442301 3.860654 9 H 3.516035 2.176570 1.105961 2.160534 3.359756 10 H 3.939343 3.409319 2.213173 1.084309 2.134933 11 H 3.409220 3.939459 3.471571 2.134936 1.084308 12 H 2.176576 3.516084 3.901931 3.359760 2.160543 13 H 3.022664 2.179082 1.110880 2.133453 2.891478 14 H 2.179090 3.022370 3.047896 2.891441 2.133475 15 H 1.107617 2.166597 3.323852 3.415271 2.941839 16 H 2.166587 1.107616 2.163802 2.942212 3.415764 6 7 8 9 10 6 C 0.000000 7 H 2.168168 0.000000 8 H 3.341053 2.284285 0.000000 9 H 3.901907 4.245982 2.592860 0.000000 10 H 3.471559 4.928917 4.303283 2.405281 0.000000 11 H 2.213181 4.303225 4.928818 4.277703 2.528467 12 H 1.105959 2.592667 4.245738 4.948990 4.277709 13 H 3.048023 3.496874 2.391806 1.770574 2.813089 14 H 1.110877 2.392014 3.496139 4.150460 3.887581 15 H 2.163793 1.766908 2.874598 4.098447 4.341438 16 H 3.324119 2.874311 1.766905 2.379380 3.627962 11 12 13 14 15 11 H 0.000000 12 H 2.405295 0.000000 13 H 3.887590 4.150575 0.000000 14 H 2.813175 1.770576 2.847421 0.000000 15 H 3.627554 2.379549 3.969094 3.057112 0.000000 16 H 4.342032 4.098869 3.057030 3.969038 2.250388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769902 -1.214551 -0.175653 2 6 0 -0.770858 -1.214018 -0.175430 3 6 0 -1.414592 0.095045 0.318194 4 6 0 -0.668289 1.301616 -0.169905 5 6 0 0.669367 1.301089 -0.169827 6 6 0 1.414636 0.093890 0.318301 7 1 0 1.141465 -2.053472 0.441457 8 1 0 -1.142820 -2.052438 0.442124 9 1 0 -2.474431 0.128785 0.003945 10 1 0 -1.263341 2.143263 -0.506463 11 1 0 1.265126 2.142262 -0.506312 12 1 0 2.474559 0.126813 0.004257 13 1 0 -1.423793 0.108105 1.428959 14 1 0 1.423628 0.106792 1.429067 15 1 0 1.124504 -1.414443 -1.205758 16 1 0 -1.125884 -1.414091 -1.205353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088517 4.6008552 2.5802363 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.454903379767 -2.295168559504 -0.331936187663 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 -1.456711049176 -2.294161896037 -0.331514778735 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 -2.673192118540 0.179608456290 0.601299393884 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 -1.262883524695 2.459697832119 -0.321074041851 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 1.264919967823 2.458701642923 -0.320926643213 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 2.673273952534 0.177426785691 0.601501594581 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 2.157056877069 -3.880499160942 0.834232706202 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 -2.159616167682 -3.878546410442 0.835493153533 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 -4.675997089243 0.243367911188 0.007454846351 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 -2.387368096871 4.050179255502 -0.957076489683 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 2.390742054949 4.048289140415 -0.956791141037 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 4.676238617116 0.239642142780 0.008044440905 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 -2.690579301225 0.204288411656 2.700341041879 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 2.690266555116 0.201807903186 2.700545132301 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.125004956156 -2.672909116474 -2.278552525779 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 -2.127612051660 -2.672245645756 -2.277787186695 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 146.4656703501 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\CYCLOHEXENEJMOL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023335602E-02 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 0.9999 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=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35636 -0.24369 -0.38385 -0.19729 -0.34951 2 1PX -0.04844 -0.14713 0.07131 0.14555 -0.18695 3 1PY 0.07676 -0.07741 0.06879 0.15978 0.06303 4 1PZ 0.02015 -0.02738 0.00586 0.09191 0.00558 5 2 C 1S 0.35635 0.24384 -0.38377 -0.19726 0.34952 6 1PX 0.04850 -0.14704 -0.07131 -0.14543 -0.18700 7 1PY 0.07672 0.07750 0.06886 0.15989 -0.06292 8 1PZ 0.02012 0.02737 0.00589 0.09191 -0.00550 9 3 C 1S 0.35646 0.46431 0.01543 0.36645 -0.07364 10 1PX 0.09267 -0.02196 0.02425 -0.11416 0.00727 11 1PY -0.00585 -0.00883 0.18617 0.01416 -0.27944 12 1PZ -0.03726 -0.02467 -0.00130 0.08372 -0.01297 13 4 C 1S 0.35188 0.19871 0.43328 -0.20260 -0.28109 14 1PX 0.07190 -0.15581 0.13510 -0.20389 0.20606 15 1PY -0.09515 -0.07836 0.05034 -0.16636 -0.01376 16 1PZ 0.02967 0.02936 0.00072 0.09572 -0.01261 17 5 C 1S 0.35188 -0.19888 0.43320 -0.20257 0.28113 18 1PX -0.07198 -0.15568 -0.13513 0.20376 0.20603 19 1PY -0.09510 0.07847 0.05047 -0.16653 0.01363 20 1PZ 0.02965 -0.02936 0.00070 0.09574 0.01263 21 6 C 1S 0.35647 -0.46430 0.01525 0.36648 0.07361 22 1PX -0.09267 -0.02194 -0.02411 0.11416 0.00748 23 1PY -0.00577 0.00877 0.18618 0.01408 0.27942 24 1PZ -0.03728 0.02468 -0.00128 0.08374 0.01303 25 7 H 1S 0.13565 -0.11425 -0.18869 -0.10176 -0.22130 26 8 H 1S 0.13565 0.11432 -0.18864 -0.10173 0.22130 27 9 H 1S 0.12784 0.22542 -0.00162 0.21367 -0.04002 28 10 H 1S 0.10934 0.10018 0.18336 -0.11821 -0.20146 29 11 H 1S 0.10934 -0.10025 0.18332 -0.11819 0.20149 30 12 H 1S 0.12784 -0.22541 -0.00171 0.21369 0.04000 31 13 H 1S 0.14654 0.19402 0.00664 0.21340 -0.04099 32 14 H 1S 0.14654 -0.19400 0.00656 0.21341 0.04099 33 15 H 1S 0.14210 -0.11444 -0.17207 -0.12810 -0.20122 34 16 H 1S 0.14209 0.11452 -0.17205 -0.12809 0.20122 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S 0.18456 -0.00177 0.00434 -0.00723 0.05837 2 1PX 0.07749 0.16886 -0.01285 -0.28537 0.00068 3 1PY -0.10949 -0.16957 -0.20877 -0.24016 -0.13720 4 1PZ -0.11202 -0.10103 0.38357 -0.16271 0.22342 5 2 C 1S -0.18457 -0.00165 0.00418 -0.00727 -0.05840 6 1PX 0.07741 -0.16905 0.01288 0.28517 0.00057 7 1PY 0.10953 -0.16952 -0.20863 -0.24029 0.13718 8 1PZ 0.11160 -0.10110 0.38371 -0.16286 -0.22346 9 3 C 1S 0.21256 0.02333 -0.01938 -0.01639 0.03689 10 1PX -0.12840 -0.33683 -0.01089 0.03952 -0.25716 11 1PY -0.06609 0.00977 -0.06068 0.39727 -0.00602 12 1PZ 0.22470 -0.06076 0.30989 0.14615 -0.37333 13 4 C 1S -0.26387 0.02204 0.01139 0.01726 -0.08312 14 1PX 0.17531 -0.23097 0.07586 -0.28010 0.03454 15 1PY -0.11925 0.29538 0.19245 -0.08323 -0.07497 16 1PZ 0.07900 -0.13945 0.07346 0.21878 -0.04505 17 5 C 1S 0.26386 0.02188 0.01156 0.01733 0.08311 18 1PX 0.17562 0.23111 -0.07560 0.28004 0.03414 19 1PY 0.11916 0.29512 0.19262 -0.08337 0.07503 20 1PZ -0.07912 -0.13937 0.07337 0.21883 0.04502 21 6 C 1S -0.21253 0.02348 -0.01953 -0.01643 -0.03687 22 1PX -0.12811 0.33694 0.01074 -0.03933 -0.25707 23 1PY 0.06626 0.00947 -0.06076 0.39729 0.00590 24 1PZ -0.22499 -0.06057 0.30962 0.14642 0.37339 25 7 H 1S 0.11726 0.08624 0.25485 -0.00684 0.20354 26 8 H 1S -0.11738 0.08625 0.25479 -0.00700 -0.20355 27 9 H 1S 0.13711 0.23879 -0.06262 -0.05712 0.28499 28 10 H 1S -0.27113 0.27302 0.06098 0.02862 -0.09402 29 11 H 1S 0.27125 0.27284 0.06119 0.02872 0.09388 30 12 H 1S -0.13692 0.23889 -0.06268 -0.05726 -0.28490 31 13 H 1S 0.24215 -0.02484 0.20204 0.10213 -0.25017 32 14 H 1S -0.24231 -0.02469 0.20179 0.10227 0.25026 33 15 H 1S 0.18248 0.12085 -0.21734 0.07184 -0.10557 34 16 H 1S -0.18223 0.12103 -0.21747 0.07192 0.10557 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S 0.07633 -0.04093 0.02847 0.00112 -0.01845 2 1PX -0.29974 0.00469 -0.10519 0.02795 0.44151 3 1PY 0.24709 -0.27677 0.20718 0.24330 0.03273 4 1PZ 0.19564 0.04919 -0.25169 0.34974 -0.02777 5 2 C 1S 0.07630 0.04096 0.02846 -0.00107 -0.01846 6 1PX 0.29996 0.00498 0.10525 0.02864 -0.44144 7 1PY 0.24692 0.27687 0.20702 -0.24337 0.03261 8 1PZ 0.19548 -0.04927 -0.25159 -0.34972 -0.02844 9 3 C 1S 0.01330 0.09729 0.00587 -0.02357 -0.00281 10 1PX 0.13158 0.43204 0.00071 -0.02651 0.32952 11 1PY -0.06230 0.00518 -0.17512 0.34463 -0.02998 12 1PZ -0.11143 -0.13573 0.31443 0.17277 0.03566 13 4 C 1S -0.02873 0.03642 -0.06264 -0.01259 0.01288 14 1PX -0.34768 0.00340 0.09869 0.00126 -0.26340 15 1PY 0.10850 -0.27828 0.28678 -0.15490 0.01526 16 1PZ -0.15632 0.08456 0.05328 0.12719 0.08864 17 5 C 1S -0.02867 -0.03644 -0.06266 0.01256 0.01289 18 1PX 0.34781 0.00358 -0.09848 0.00085 0.26340 19 1PY 0.10827 0.27836 0.28672 0.15492 0.01540 20 1PZ -0.15626 -0.08457 0.05331 -0.12734 0.08841 21 6 C 1S 0.01327 -0.09727 0.00591 0.02359 -0.00277 22 1PX -0.13181 0.43202 -0.00091 -0.02614 -0.32959 23 1PY -0.06222 -0.00565 -0.17505 -0.34461 -0.03041 24 1PZ -0.11126 0.13581 0.31432 -0.17285 0.03537 25 7 H 1S -0.09557 0.16301 -0.24680 0.01660 0.08103 26 8 H 1S -0.09555 -0.16308 -0.24671 -0.01693 0.08091 27 9 H 1S -0.06463 -0.24173 -0.06889 -0.02333 -0.27714 28 10 H 1S 0.23081 -0.17448 0.07927 -0.14825 0.12141 29 11 H 1S 0.23087 0.17451 0.07915 0.14801 0.12174 30 12 H 1S -0.06483 0.24175 -0.06884 0.02385 -0.27712 31 13 H 1S -0.07756 -0.05464 0.24651 0.13165 0.02983 32 14 H 1S -0.07742 0.05465 0.24647 -0.13167 0.02966 33 15 H 1S -0.20167 -0.01628 0.14503 -0.29561 0.12408 34 16 H 1S -0.20170 0.01622 0.14488 0.29543 0.12473 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S 0.00983 0.05004 0.03815 0.11918 -0.14094 2 1PX 0.01358 0.00335 0.05055 0.10711 0.59159 3 1PY 0.24076 0.10045 0.07812 0.34712 0.08171 4 1PZ -0.27834 0.05949 0.03009 0.12202 0.02982 5 2 C 1S -0.00986 0.05003 -0.03814 0.11924 0.14086 6 1PX 0.01339 -0.00325 0.05048 -0.10665 0.59158 7 1PY -0.24075 0.10044 -0.07815 0.34723 -0.08231 8 1PZ 0.27835 0.05949 -0.03007 0.12193 -0.03002 9 3 C 1S 0.01459 -0.00831 0.01451 -0.06337 0.08414 10 1PX -0.00993 -0.04318 0.01588 -0.05848 0.19142 11 1PY 0.24047 -0.04443 -0.01455 0.47985 -0.04938 12 1PZ -0.20880 -0.18217 0.00403 0.04519 -0.08199 13 4 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05221 14 1PX -0.02396 0.01130 0.00150 0.07921 0.13548 15 1PY -0.25936 0.22783 -0.25100 0.19626 0.09412 16 1PZ 0.08383 0.59320 -0.64115 -0.10657 0.01804 17 5 C 1S -0.01651 0.00420 0.00475 -0.08014 0.05216 18 1PX -0.02379 -0.01119 0.00163 -0.07904 0.13537 19 1PY 0.25937 0.22783 0.25099 0.19631 -0.09415 20 1PZ -0.08386 0.59321 0.64115 -0.10659 -0.01804 21 6 C 1S -0.01461 -0.00831 -0.01452 -0.06337 -0.08403 22 1PX -0.01009 0.04315 0.01590 0.05889 0.19130 23 1PY -0.24043 -0.04445 0.01453 0.47981 0.04912 24 1PZ 0.20880 -0.18215 -0.00402 0.04527 0.08189 25 7 H 1S -0.28517 -0.01138 -0.01892 0.11495 -0.07040 26 8 H 1S 0.28521 -0.01134 0.01891 0.11492 0.07037 27 9 H 1S 0.07315 0.08340 -0.03464 -0.01502 0.15981 28 10 H 1S -0.18531 -0.01127 0.00542 -0.13016 0.07465 29 11 H 1S 0.18529 -0.01127 -0.00541 -0.13016 -0.07464 30 12 H 1S -0.07311 0.08337 0.03463 -0.01506 -0.15981 31 13 H 1S -0.16772 -0.18436 0.11202 -0.00162 0.01464 32 14 H 1S 0.16775 -0.18435 -0.11201 -0.00163 -0.01454 33 15 H 1S 0.19566 -0.04039 -0.00771 0.07910 -0.05660 34 16 H 1S -0.19555 -0.04042 0.00772 0.07917 0.05658 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S -0.09816 0.15221 0.24523 -0.02924 0.03626 2 1PX -0.05682 0.06135 -0.24272 -0.00051 -0.10911 3 1PY -0.18628 0.31362 0.23916 -0.16208 0.06196 4 1PZ -0.13522 0.10177 0.15204 0.33689 -0.16198 5 2 C 1S -0.09820 -0.15221 -0.24525 -0.02914 -0.03627 6 1PX 0.05642 0.06112 -0.24293 0.00049 -0.10908 7 1PY -0.18629 -0.31375 -0.23909 -0.16187 -0.06167 8 1PZ -0.13514 -0.10164 -0.15173 0.33718 0.16170 9 3 C 1S 0.24773 0.01603 0.17360 0.05477 -0.03047 10 1PX 0.31419 -0.02050 0.25500 0.20018 0.20701 11 1PY 0.08660 -0.48035 -0.00040 0.04197 -0.00596 12 1PZ -0.27823 0.00228 -0.22545 0.12378 0.31974 13 4 C 1S -0.17019 0.15859 -0.07400 -0.05217 0.11730 14 1PX 0.12885 -0.20215 0.29191 0.03368 0.18290 15 1PY 0.31403 -0.19904 0.14497 0.05133 -0.10007 16 1PZ -0.09558 0.13980 0.00372 -0.03649 -0.03564 17 5 C 1S -0.17019 -0.15862 0.07397 -0.05220 -0.11733 18 1PX -0.12866 -0.20199 0.29177 -0.03367 0.18296 19 1PY 0.31417 0.19923 -0.14514 0.05142 0.09985 20 1PZ -0.09556 -0.13982 -0.00372 -0.03643 0.03569 21 6 C 1S 0.24777 -0.01599 -0.17356 0.05483 0.03040 22 1PX -0.31417 -0.02016 0.25488 -0.20014 0.20705 23 1PY 0.08683 0.48038 0.00024 0.04204 0.00581 24 1PZ -0.27832 -0.00224 0.22551 0.12347 -0.31963 25 7 H 1S 0.04914 0.06286 -0.02743 -0.31428 0.15319 26 8 H 1S 0.04914 -0.06292 0.02730 -0.31445 -0.15285 27 9 H 1S 0.03521 -0.02093 0.04016 0.19869 0.32314 28 10 H 1S -0.08695 -0.05462 0.13784 0.00770 0.06899 29 11 H 1S -0.08692 0.05463 -0.13786 0.00772 -0.06889 30 12 H 1S 0.03529 0.02095 -0.04011 0.19852 -0.32304 31 13 H 1S 0.12122 -0.01619 0.11437 -0.18854 -0.31383 32 14 H 1S 0.12122 0.01617 -0.11443 -0.18829 0.31382 33 15 H 1S -0.09944 0.00931 0.09248 0.34278 -0.14581 34 16 H 1S -0.09945 -0.00928 -0.09230 0.34294 0.14551 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.08496 -0.01242 -0.12985 0.06810 0.09914 2 1PX -0.02646 -0.01264 -0.06039 0.00874 0.04588 3 1PY 0.12493 -0.17359 0.07217 -0.15187 -0.06951 4 1PZ -0.17994 0.21387 0.14078 0.31339 -0.00803 5 2 C 1S -0.08496 0.01249 -0.12929 -0.06921 0.09928 6 1PX 0.02659 -0.01263 0.06036 0.00926 -0.04595 7 1PY 0.12479 0.17349 0.07090 0.15241 -0.06959 8 1PZ -0.17999 -0.21395 0.14360 -0.31216 -0.00791 9 3 C 1S -0.05934 -0.23090 -0.21028 0.09262 0.27066 10 1PX 0.24824 0.01787 0.00721 0.01986 -0.14888 11 1PY 0.01093 -0.05741 0.02112 -0.02084 0.12630 12 1PZ 0.23825 0.02007 -0.26882 0.20070 0.03083 13 4 C 1S -0.13051 0.39310 -0.16028 -0.20978 -0.24358 14 1PX 0.08648 0.20466 0.12650 -0.08534 0.22242 15 1PY -0.09331 0.00926 -0.14927 -0.15654 -0.10066 16 1PZ 0.01978 -0.00650 0.08251 0.03397 0.03355 17 5 C 1S -0.13041 -0.39310 -0.16234 0.20818 -0.24362 18 1PX -0.08665 0.20465 -0.12573 -0.08648 -0.22250 19 1PY -0.09332 -0.00939 -0.15052 0.15518 -0.10056 20 1PZ 0.01975 0.00650 0.08277 -0.03321 0.03355 21 6 C 1S -0.05938 0.23097 -0.20930 -0.09451 0.27067 22 1PX -0.24838 0.01784 -0.00735 0.01981 0.14898 23 1PY 0.01109 0.05744 0.02100 0.02114 0.12613 24 1PZ 0.23847 -0.01991 -0.26698 -0.20308 0.03092 25 7 H 1S 0.26099 -0.21140 0.06265 -0.31440 -0.10096 26 8 H 1S 0.26099 0.21135 0.05986 0.31491 -0.10116 27 9 H 1S 0.34535 0.18187 0.05343 0.00995 -0.27929 28 10 H 1S 0.22087 -0.20357 0.29443 0.22863 0.35008 29 11 H 1S 0.22090 0.20353 0.29651 -0.22575 0.35018 30 12 H 1S 0.34556 -0.18180 0.05347 -0.00944 -0.27930 31 13 H 1S -0.21057 0.13306 0.35712 -0.24099 -0.18344 32 14 H 1S -0.21081 -0.13324 0.35483 0.24416 -0.18348 33 15 H 1S -0.08798 0.18169 0.21378 0.19547 -0.07925 34 16 H 1S -0.08796 -0.18176 0.21561 -0.19357 -0.07929 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.10501 0.34448 0.38817 0.08182 2 1PX 0.07522 0.21054 0.03846 -0.04320 3 1PY -0.08584 -0.10845 -0.14612 -0.10583 4 1PZ -0.10470 -0.04391 -0.09336 -0.09961 5 2 C 1S -0.10542 0.34452 -0.38800 -0.08175 6 1PX 0.07556 -0.21055 0.03849 -0.04313 7 1PY 0.08592 -0.10832 0.14607 0.10585 8 1PZ 0.10472 -0.04365 0.09326 0.09957 9 3 C 1S 0.05637 -0.21842 0.07615 -0.33553 10 1PX -0.25482 0.09319 0.07601 0.11379 11 1PY -0.03700 0.10025 -0.04183 -0.02321 12 1PZ -0.04035 -0.02434 -0.00439 -0.12157 13 4 C 1S 0.15733 -0.03316 0.01340 -0.18140 14 1PX 0.37817 0.02171 -0.12900 -0.11804 15 1PY -0.23066 -0.04804 0.17778 -0.23109 16 1PZ 0.10215 0.00966 -0.05943 0.11380 17 5 C 1S -0.15729 -0.03337 -0.01344 0.18141 18 1PX 0.37838 -0.02118 -0.12918 -0.11784 19 1PY 0.23044 -0.04770 -0.17772 0.23119 20 1PZ -0.10213 0.00951 0.05942 -0.11382 21 6 C 1S -0.05599 -0.21850 -0.07617 0.33558 22 1PX -0.25464 -0.09349 0.07605 0.11380 23 1PY 0.03708 0.10034 0.04182 0.02311 24 1PZ 0.04040 -0.02424 0.00443 0.12163 25 7 H 1S -0.08565 -0.29995 -0.29658 -0.04667 26 8 H 1S 0.08598 -0.30003 0.29643 0.04660 27 9 H 1S -0.24351 0.19971 0.00379 0.24021 28 10 H 1S 0.24732 0.06102 -0.19731 0.23397 29 11 H 1S -0.24741 0.06065 0.19737 -0.23398 30 12 H 1S 0.24318 0.20008 -0.00378 -0.24025 31 13 H 1S -0.00154 0.15660 -0.05146 0.29513 32 14 H 1S 0.00123 0.15656 0.05146 -0.29520 33 15 H 1S -0.18599 -0.30686 -0.35082 -0.12048 34 16 H 1S 0.18637 -0.30672 0.35065 0.12042 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.02003 0.99634 3 1PY -0.03535 -0.02848 1.03167 4 1PZ -0.01240 -0.01256 -0.03484 1.12818 5 2 C 1S 0.20388 -0.44195 0.03433 0.01658 1.08719 6 1PX 0.44197 -0.74197 0.02815 0.01608 -0.02006 7 1PY 0.03403 -0.02758 0.09331 0.01108 -0.03533 8 1PZ 0.01645 -0.01583 0.01109 0.06651 -0.01238 9 3 C 1S -0.00054 0.00423 -0.00698 -0.00334 0.19918 10 1PX -0.01077 0.02267 0.00526 0.00220 0.20400 11 1PY -0.00219 -0.02055 0.00908 0.00409 -0.36138 12 1PZ -0.00861 -0.00405 -0.00309 -0.00144 -0.14438 13 4 C 1S -0.02028 0.01353 -0.01405 -0.00571 0.00014 14 1PX -0.00320 -0.01651 -0.01081 -0.00518 -0.00307 15 1PY 0.02852 -0.00880 0.02868 0.01158 0.00373 16 1PZ 0.02947 0.03442 0.06095 0.02085 0.00259 17 5 C 1S 0.00013 0.00203 -0.00616 0.00737 -0.02028 18 1PX 0.00307 0.00738 -0.01056 0.00777 0.00323 19 1PY 0.00373 0.00883 0.00683 -0.00026 0.02851 20 1PZ 0.00259 -0.00273 -0.02782 -0.00139 0.02946 21 6 C 1S 0.19918 0.15654 0.38527 0.14137 -0.00054 22 1PX -0.20427 -0.05103 -0.31312 -0.11281 0.01077 23 1PY -0.36119 -0.26644 -0.51623 -0.23043 -0.00220 24 1PZ -0.14446 -0.10281 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-0.00281 1.11547 13 4 C 1S 0.37771 -0.16561 1.11047 14 1PX -0.31565 0.13486 -0.04351 1.00386 15 1PY -0.41233 0.24933 0.04579 -0.03270 1.02300 16 1PZ 0.23311 0.05279 -0.01436 0.01149 -0.00459 17 5 C 1S -0.00054 -0.00515 0.32315 0.50973 -0.00832 18 1PX 0.02201 -0.00481 -0.50974 -0.60684 -0.00314 19 1PY 0.00502 -0.02456 -0.00792 0.00378 0.24337 20 1PZ -0.01795 -0.05536 0.00509 -0.00280 0.28811 21 6 C 1S 0.00266 0.01226 -0.00181 -0.00741 0.00462 22 1PX -0.00011 -0.01696 0.01015 0.01830 0.01265 23 1PY -0.05052 -0.00201 -0.00054 -0.02202 0.00502 24 1PZ -0.00203 -0.01505 -0.00515 0.00480 -0.02456 25 7 H 1S -0.03116 -0.01248 0.00628 0.00187 -0.00821 26 8 H 1S 0.00103 0.00196 0.03573 -0.02684 -0.04313 27 9 H 1S 0.02565 -0.27158 -0.00724 -0.00195 0.00106 28 10 H 1S -0.02380 0.01790 0.57468 -0.43698 0.61887 29 11 H 1S 0.06668 -0.02622 -0.01880 -0.02015 0.00331 30 12 H 1S -0.00097 -0.00292 0.03708 0.04661 0.01250 31 13 H 1S 0.00086 0.84196 0.00336 0.00174 0.01643 32 14 H 1S 0.00100 0.00666 0.00113 0.00492 -0.03779 33 15 H 1S -0.03125 -0.00800 0.00354 -0.00110 -0.00624 34 16 H 1S 0.00513 0.00738 0.00027 0.00008 0.00383 16 17 18 19 20 16 1PZ 1.01883 17 5 C 1S 0.00515 1.11047 18 1PX 0.00286 0.04355 1.00391 19 1PY 0.28810 0.04576 0.03272 1.02295 20 1PZ 0.86012 -0.01435 -0.01149 -0.00458 1.01884 21 6 C 1S -0.01142 0.22991 0.20309 -0.35832 0.13321 22 1PX 0.00677 -0.24840 -0.11674 0.32201 -0.12533 23 1PY -0.01795 0.37793 0.31540 -0.41288 0.23324 24 1PZ -0.05535 -0.16561 -0.13466 0.24944 0.05278 25 7 H 1S -0.01383 0.03573 0.02681 -0.04316 0.01995 26 8 H 1S 0.01994 0.00627 -0.00188 -0.00820 -0.01382 27 9 H 1S -0.01395 0.03708 -0.04660 0.01254 0.03482 28 10 H 1S -0.24779 -0.01880 0.02015 0.00330 -0.00429 29 11 H 1S -0.00429 0.57468 0.43750 0.61852 -0.24774 30 12 H 1S 0.03481 -0.00724 0.00196 0.00106 -0.01395 31 13 H 1S 0.03730 0.00114 -0.00494 -0.03779 -0.10153 32 14 H 1S -0.10152 0.00336 -0.00173 0.01643 0.03729 33 15 H 1S -0.00641 0.00026 -0.00010 0.00385 0.01051 34 16 H 1S 0.01053 0.00354 0.00110 -0.00624 -0.00641 21 22 23 24 25 21 6 C 1S 1.08169 22 1PX 0.04106 1.07143 23 1PY -0.00491 0.00383 0.98621 24 1PZ 0.02502 -0.04292 -0.00279 1.11545 25 7 H 1S -0.00896 0.00884 0.00103 0.00197 0.87780 26 8 H 1S 0.01893 -0.01656 -0.03112 -0.01248 -0.02390 27 9 H 1S 0.01014 -0.00499 -0.00097 -0.00292 -0.00553 28 10 H 1S 0.04484 -0.04393 0.06672 -0.02622 0.00729 29 11 H 1S -0.01888 0.01355 -0.02382 0.01790 -0.00913 30 12 H 1S 0.51152 0.79756 0.02504 -0.27143 0.00847 31 13 H 1S 0.00348 -0.00802 0.00101 0.00665 0.00427 32 14 H 1S 0.50143 -0.02134 0.00077 0.84195 -0.01780 33 15 H 1S 0.00069 -0.00157 0.00514 0.00737 0.01494 34 16 H 1S 0.01979 -0.01594 -0.03127 -0.00801 0.03840 26 27 28 29 30 26 8 H 1S 0.87780 27 9 H 1S 0.00849 0.87131 28 10 H 1S -0.00913 -0.01609 0.86557 29 11 H 1S 0.00729 -0.01149 -0.01336 0.86557 30 12 H 1S -0.00553 0.00441 -0.01149 -0.01609 0.87131 31 13 H 1S -0.01782 0.01888 0.02894 0.00243 -0.00153 32 14 H 1S 0.00427 -0.00153 0.00243 0.02895 0.01888 33 15 H 1S 0.03843 -0.00588 0.00265 0.00306 -0.01529 34 16 H 1S 0.01494 -0.01530 0.00305 0.00265 -0.00589 31 32 33 34 31 13 H 1S 0.85915 32 14 H 1S 0.02292 0.85915 33 15 H 1S 0.00222 0.05905 0.87182 34 16 H 1S 0.05904 0.00222 -0.02358 0.87183 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX 0.00000 0.99634 3 1PY 0.00000 0.00000 1.03167 4 1PZ 0.00000 0.00000 0.00000 1.12818 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08719 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 0.99639 7 1PY 0.00000 1.03161 8 1PZ 0.00000 0.00000 1.12819 9 3 C 1S 0.00000 0.00000 0.00000 1.08169 10 1PX 0.00000 0.00000 0.00000 0.00000 1.07142 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 0.98622 12 1PZ 0.00000 1.11547 13 4 C 1S 0.00000 0.00000 1.11047 14 1PX 0.00000 0.00000 0.00000 1.00386 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02300 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 1.01883 17 5 C 1S 0.00000 1.11047 18 1PX 0.00000 0.00000 1.00391 19 1PY 0.00000 0.00000 0.00000 1.02295 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01884 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 1.08169 22 1PX 0.00000 1.07143 23 1PY 0.00000 0.00000 0.98621 24 1PZ 0.00000 0.00000 0.00000 1.11545 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87780 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 0.87780 27 9 H 1S 0.00000 0.87131 28 10 H 1S 0.00000 0.00000 0.86557 29 11 H 1S 0.00000 0.00000 0.00000 0.86557 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87131 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 0.85915 32 14 H 1S 0.00000 0.85915 33 15 H 1S 0.00000 0.00000 0.87182 34 16 H 1S 0.00000 0.00000 0.00000 0.87183 Gross orbital populations: 1 1 1 C 1S 1.08719 2 1PX 0.99634 3 1PY 1.03167 4 1PZ 1.12818 5 2 C 1S 1.08719 6 1PX 0.99639 7 1PY 1.03161 8 1PZ 1.12819 9 3 C 1S 1.08169 10 1PX 1.07142 11 1PY 0.98622 12 1PZ 1.11547 13 4 C 1S 1.11047 14 1PX 1.00386 15 1PY 1.02300 16 1PZ 1.01883 17 5 C 1S 1.11047 18 1PX 1.00391 19 1PY 1.02295 20 1PZ 1.01884 21 6 C 1S 1.08169 22 1PX 1.07143 23 1PY 0.98621 24 1PZ 1.11545 25 7 H 1S 0.87780 26 8 H 1S 0.87780 27 9 H 1S 0.87131 28 10 H 1S 0.86557 29 11 H 1S 0.86557 30 12 H 1S 0.87131 31 13 H 1S 0.85915 32 14 H 1S 0.85915 33 15 H 1S 0.87182 34 16 H 1S 0.87183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243391 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243393 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254795 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156155 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156161 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254794 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 0.877797 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865573 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 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 0.859154 0.000000 0.000000 0.000000 14 H 0.000000 0.859151 0.000000 0.000000 15 H 0.000000 0.000000 0.871822 0.000000 16 H 0.000000 0.000000 0.000000 0.871828 Mulliken charges: 1 1 C -0.243391 2 C -0.243393 3 C -0.254795 4 C -0.156155 5 C -0.156161 6 C -0.254794 7 H 0.122203 8 H 0.122204 9 H 0.128691 10 H 0.134427 11 H 0.134428 12 H 0.128690 13 H 0.140846 14 H 0.140849 15 H 0.128178 16 H 0.128172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006990 2 C 0.006983 3 C 0.014742 4 C -0.021728 5 C -0.021733 6 C 0.014745 APT charges: 1 1 C -0.218682 2 C -0.218683 3 C -0.271756 4 C -0.143329 5 C -0.143344 6 C -0.271748 7 H 0.111873 8 H 0.111869 9 H 0.129019 10 H 0.146463 11 H 0.146465 12 H 0.129018 13 H 0.129667 14 H 0.129669 15 H 0.116736 16 H 0.116735 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009927 2 C 0.009921 3 C -0.013070 4 C 0.003134 5 C 0.003121 6 C -0.013060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656703501D+02 E-N=-2.509985743221D+02 KE=-2.116451011259D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624899 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470838 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471691 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251926 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227060 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211121 Total kinetic energy from orbitals=-2.116451011259D+01 Exact polarizability: 57.668 -0.008 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.006 25.545 0.000 -2.190 20.649 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 --- -43.2554 -2.4372 -0.7817 -0.0043 0.2566 0.7070 Low frequencies --- 3.2421 170.1309 366.9305 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6170308 2.1082879 5.5104711 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 -- -43.2546 170.1309 366.9305 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.14 0.00 0.03 -0.06 0.05 -0.02 0.00 2 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.05 0.02 0.00 3 6 0.02 -0.02 0.06 0.08 0.00 0.13 -0.04 0.01 -0.03 4 6 -0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 5 6 -0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 6 6 0.02 0.02 -0.06 -0.08 0.00 0.13 -0.04 -0.01 0.03 7 1 -0.17 0.08 0.41 0.02 -0.04 -0.17 0.05 -0.03 -0.01 8 1 -0.17 -0.08 -0.41 -0.02 -0.04 -0.17 0.05 0.03 0.01 9 1 -0.01 0.00 0.18 0.00 0.00 0.41 0.04 0.01 -0.31 10 1 -0.04 0.00 0.08 -0.03 -0.11 -0.23 0.01 0.18 0.45 11 1 -0.04 0.00 -0.08 0.03 -0.11 -0.23 0.01 -0.18 -0.45 12 1 -0.01 0.00 -0.18 0.00 0.00 0.41 0.04 -0.01 0.31 13 1 0.15 -0.11 0.06 0.38 -0.01 0.13 -0.33 -0.09 -0.04 14 1 0.15 0.11 -0.06 -0.38 -0.01 0.13 -0.33 0.09 0.04 15 1 0.16 -0.33 0.25 0.02 0.19 -0.08 0.07 0.00 0.00 16 1 0.16 0.33 -0.25 -0.02 0.19 -0.08 0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.6903 507.7570 680.6425 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 0.00 0.20 -0.19 -0.06 0.02 -0.05 -0.06 2 6 0.02 -0.14 0.00 0.20 0.19 0.06 0.02 0.05 0.06 3 6 0.20 -0.01 -0.06 -0.03 0.15 0.03 -0.06 -0.01 0.09 4 6 0.00 0.16 0.01 -0.18 0.14 -0.10 0.07 -0.12 -0.01 5 6 0.00 0.16 0.01 -0.18 -0.14 0.10 0.07 0.12 0.01 6 6 -0.20 -0.01 -0.06 -0.03 -0.15 -0.03 -0.06 0.01 -0.09 7 1 0.02 -0.01 0.17 0.12 -0.22 -0.06 0.00 0.07 0.14 8 1 -0.02 -0.01 0.17 0.12 0.22 0.06 0.00 -0.07 -0.14 9 1 0.15 -0.02 0.10 -0.05 -0.11 0.05 0.02 0.00 -0.25 10 1 -0.09 0.18 0.26 -0.06 0.16 -0.20 0.01 -0.22 -0.20 11 1 0.09 0.18 0.26 -0.06 -0.16 0.20 0.01 0.22 0.20 12 1 -0.15 -0.02 0.10 -0.05 0.11 -0.05 0.02 0.00 0.25 13 1 0.38 -0.02 -0.05 -0.01 0.27 0.03 -0.43 0.07 0.06 14 1 -0.38 -0.01 -0.05 -0.01 -0.27 -0.03 -0.43 -0.07 -0.06 15 1 0.07 -0.28 0.07 0.18 -0.27 -0.05 0.03 -0.30 0.01 16 1 -0.07 -0.28 0.07 0.18 0.27 0.05 0.03 0.30 -0.01 7 8 9 A A A Frequencies -- 746.6213 776.8237 910.6709 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3560 43.5989 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.06 -0.01 -0.02 -0.04 -0.08 0.10 -0.03 2 6 0.02 -0.04 0.06 0.01 -0.02 -0.04 0.08 0.10 -0.03 3 6 0.05 -0.01 0.01 0.04 0.01 0.02 0.12 -0.04 0.06 4 6 0.00 0.04 -0.01 0.00 0.04 0.06 0.01 -0.06 -0.05 5 6 0.00 0.04 -0.01 0.00 0.04 0.06 -0.01 -0.06 -0.05 6 6 -0.05 -0.01 0.01 -0.04 0.01 0.02 -0.12 -0.04 0.06 7 1 0.23 -0.19 -0.33 -0.07 0.04 0.10 -0.27 0.09 0.13 8 1 -0.23 -0.19 -0.33 0.07 0.04 0.10 0.27 0.09 0.13 9 1 0.11 -0.05 -0.24 0.09 0.04 -0.18 0.20 -0.15 -0.33 10 1 -0.04 -0.02 -0.06 -0.02 -0.22 -0.56 -0.08 0.01 0.29 11 1 0.04 -0.02 -0.06 0.02 -0.22 -0.56 0.08 0.01 0.29 12 1 -0.11 -0.05 -0.24 -0.09 0.04 -0.18 -0.20 -0.15 -0.33 13 1 -0.19 0.07 0.00 -0.16 -0.12 0.01 -0.26 0.05 0.03 14 1 0.19 0.07 0.00 0.16 -0.12 0.01 0.26 0.05 0.03 15 1 -0.22 0.34 -0.11 0.10 -0.13 0.04 0.15 0.00 0.07 16 1 0.22 0.34 -0.11 -0.10 -0.13 0.04 -0.15 0.00 0.07 10 11 12 A A A Frequencies -- 913.0246 939.2881 987.4061 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 0.12 -0.12 -0.07 2 6 -0.05 -0.10 0.07 0.01 0.01 0.04 -0.12 -0.12 -0.07 3 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 -0.03 0.07 0.12 4 6 -0.06 0.09 -0.06 0.03 -0.07 -0.09 0.01 0.02 -0.07 5 6 -0.06 -0.09 0.06 0.03 0.07 0.09 -0.01 0.02 -0.07 6 6 0.12 0.01 -0.03 -0.04 0.01 0.02 0.03 0.07 0.12 7 1 -0.10 0.28 0.26 0.01 0.05 0.06 -0.01 -0.11 0.00 8 1 -0.10 -0.28 -0.26 0.01 -0.05 -0.06 0.01 -0.11 0.00 9 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 0.04 0.29 -0.15 10 1 -0.04 0.12 0.04 0.02 0.20 0.60 0.01 0.14 0.21 11 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 -0.01 0.14 0.21 12 1 0.19 0.10 0.31 -0.07 0.06 -0.10 -0.04 0.29 -0.15 13 1 -0.18 0.19 0.00 0.08 0.18 -0.01 -0.31 0.11 0.08 14 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 0.31 0.11 0.08 15 1 -0.06 -0.24 0.02 0.03 -0.13 0.01 0.37 -0.03 0.04 16 1 -0.06 0.24 -0.02 0.03 0.13 -0.01 -0.37 -0.03 0.04 13 14 15 A A A Frequencies -- 989.4737 1048.8263 1075.1926 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 2 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 3 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 4 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 5 6 -0.05 0.08 0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 6 6 0.13 0.02 0.01 0.10 -0.08 0.04 -0.01 -0.03 -0.14 7 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 8 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 9 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 10 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 11 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 12 1 0.15 0.02 0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 13 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 14 1 -0.10 0.03 0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 15 1 -0.14 0.08 -0.04 0.10 0.00 0.03 -0.04 0.30 0.01 16 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 16 17 18 A A A Frequencies -- 1117.7038 1143.1410 1157.8392 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 2 6 -0.02 0.03 0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 3 6 -0.02 -0.05 0.02 -0.01 -0.02 0.04 0.00 -0.04 -0.03 4 6 0.00 0.04 -0.05 0.02 0.01 0.02 0.01 0.02 0.00 5 6 0.00 0.04 -0.05 0.02 -0.01 -0.02 0.01 -0.02 0.00 6 6 0.02 -0.05 0.02 -0.01 0.02 -0.04 0.00 0.04 0.03 7 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 0.38 0.11 0.01 8 1 0.00 0.00 0.00 -0.08 0.10 0.07 0.38 -0.11 -0.01 9 1 0.00 0.31 -0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 10 1 -0.25 -0.07 0.10 0.12 0.05 -0.04 0.08 0.05 -0.03 11 1 0.25 -0.07 0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 12 1 0.00 0.31 -0.01 -0.01 0.50 -0.01 -0.01 0.18 -0.01 13 1 -0.06 -0.52 0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 14 1 0.05 -0.52 0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 15 1 -0.17 -0.09 -0.01 0.04 0.18 0.03 -0.49 -0.20 -0.10 16 1 0.17 -0.09 -0.01 0.04 -0.18 -0.03 -0.49 0.20 0.10 19 20 21 A A A Frequencies -- 1164.2745 1173.3463 1177.0888 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 -0.01 -0.04 -0.06 2 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 -0.01 0.04 0.06 3 6 -0.02 0.02 0.06 -0.02 0.04 0.02 -0.01 -0.08 0.01 4 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 0.01 0.03 -0.04 5 6 0.01 0.01 -0.02 0.00 0.00 -0.02 0.01 -0.03 0.04 6 6 0.02 0.02 0.06 0.02 0.04 0.02 -0.01 0.08 -0.01 7 1 0.42 0.29 0.11 -0.16 -0.11 -0.05 -0.29 -0.12 -0.02 8 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 -0.29 0.12 0.02 9 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 -0.01 -0.24 0.00 10 1 0.03 0.06 0.04 0.47 0.32 -0.06 0.28 0.21 -0.05 11 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 0.29 -0.21 0.05 12 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 -0.01 0.24 0.00 13 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 -0.03 -0.45 0.01 14 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 -0.03 0.45 -0.01 15 1 -0.26 -0.24 -0.08 0.00 0.02 0.02 0.06 -0.01 -0.02 16 1 0.26 -0.24 -0.08 0.01 0.02 0.02 0.06 0.01 0.02 22 23 24 A A A Frequencies -- 1240.6958 1258.4822 1272.6707 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.19 0.08 0.03 0.01 -0.04 -0.01 2 6 0.00 -0.01 0.02 -0.19 0.08 0.03 0.01 0.04 0.01 3 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 0.04 -0.03 -0.03 4 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 0.02 -0.01 5 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 -0.02 0.01 6 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 0.04 0.03 0.03 7 1 0.22 0.15 0.11 0.02 0.03 0.05 -0.07 0.12 0.23 8 1 -0.22 0.15 0.11 -0.02 0.03 0.05 -0.07 -0.12 -0.23 9 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 -0.10 0.11 0.40 10 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 -0.02 0.00 0.00 11 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 -0.02 0.00 0.00 12 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 -0.10 -0.11 -0.40 13 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 -0.41 0.07 -0.02 14 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 -0.41 -0.07 0.02 15 1 0.40 0.34 0.08 -0.01 0.01 -0.02 -0.06 0.25 -0.08 16 1 -0.39 0.34 0.08 0.01 0.01 -0.02 -0.06 -0.25 0.08 25 26 27 A A A Frequencies -- 1277.9467 1281.1604 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4138 15.9095 22.2603 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.04 0.02 0.01 0.02 -0.05 -0.02 2 6 0.03 0.05 0.01 -0.04 0.02 0.00 -0.02 -0.05 -0.02 3 6 -0.03 0.01 0.02 -0.04 -0.01 0.03 0.00 0.01 0.01 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 -0.02 0.05 -0.01 0.03 0.00 0.01 0.01 7 1 -0.14 0.16 0.35 0.02 0.00 -0.01 -0.26 0.15 0.39 8 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 0.26 0.15 0.39 9 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 0.01 0.01 -0.02 10 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 -0.01 0.01 -0.02 13 1 0.28 0.02 0.02 0.49 -0.02 0.03 0.02 0.01 0.00 14 1 0.28 -0.03 -0.02 -0.49 -0.02 0.03 -0.02 0.01 0.00 15 1 -0.17 0.35 -0.15 0.03 -0.01 0.01 -0.29 0.36 -0.19 16 1 -0.17 -0.35 0.15 -0.02 -0.01 0.01 0.29 0.36 -0.19 28 29 30 A A A Frequencies -- 1300.5481 1322.9226 1339.9964 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3786 5.1777 28.6371 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 2 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 3 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 4 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 5 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 6 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 7 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 8 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 9 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 10 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 11 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 12 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 13 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 14 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 15 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 16 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 31 32 33 A A A Frequencies -- 1358.4527 1786.2589 2655.9743 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8384 4.4722 IR Inten -- 3.8543 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 2 6 -0.08 0.06 0.03 0.01 0.00 0.00 0.00 0.02 -0.05 3 6 0.06 0.09 -0.02 -0.05 -0.02 0.01 0.01 0.00 0.02 4 6 -0.06 -0.10 0.04 0.59 0.06 -0.02 0.00 0.00 0.00 5 6 -0.06 0.10 -0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 6 6 0.06 -0.09 0.02 0.05 -0.02 0.01 0.01 0.00 -0.02 7 1 0.35 0.23 0.10 0.02 0.01 0.01 -0.15 0.33 -0.22 8 1 0.35 -0.23 -0.10 -0.02 0.01 0.01 -0.15 -0.33 0.22 9 1 0.03 -0.18 -0.02 -0.01 -0.21 0.11 -0.19 0.01 -0.04 10 1 0.27 0.14 -0.05 0.12 -0.24 0.09 0.01 -0.02 0.01 11 1 0.27 -0.14 0.05 -0.12 -0.24 0.09 0.01 0.01 -0.01 12 1 0.03 0.18 0.02 0.01 -0.21 0.11 -0.19 -0.01 0.04 13 1 -0.01 -0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 -0.28 14 1 -0.01 0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 0.28 15 1 0.32 0.17 0.07 0.01 0.01 0.00 0.15 -0.10 -0.42 16 1 0.32 -0.18 -0.07 -0.01 0.01 0.00 0.15 0.10 0.42 34 35 36 A A A Frequencies -- 2667.1401 2675.5289 2688.3136 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5773 7.1256 94.2646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.02 0.05 2 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 3 6 -0.03 0.00 -0.04 0.03 0.00 0.04 0.02 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.00 -0.04 0.03 0.00 -0.04 -0.02 0.00 0.02 7 1 -0.07 0.16 -0.10 0.09 -0.21 0.14 -0.16 0.35 -0.23 8 1 0.07 0.16 -0.10 0.09 0.21 -0.14 0.16 0.35 -0.23 9 1 0.37 -0.01 0.09 -0.39 0.01 -0.09 -0.23 0.01 -0.06 10 1 -0.02 0.03 -0.01 0.03 -0.04 0.01 0.02 -0.02 0.01 11 1 0.02 0.03 -0.01 0.03 0.04 -0.01 -0.02 -0.02 0.01 12 1 -0.37 -0.01 0.09 -0.39 -0.01 0.09 0.23 0.01 -0.06 13 1 -0.03 0.00 0.49 0.03 0.00 -0.46 0.02 0.00 -0.23 14 1 0.03 0.00 0.49 0.03 0.00 0.46 -0.02 0.00 -0.23 15 1 0.09 -0.05 -0.24 -0.07 0.05 0.20 0.15 -0.10 -0.39 16 1 -0.09 -0.05 -0.24 -0.07 -0.05 -0.20 -0.15 -0.10 -0.39 37 38 39 A A A Frequencies -- 2739.9558 2741.0037 2741.6126 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6526 43.8281 35.2425 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 2 6 0.03 0.03 0.01 0.00 0.01 0.01 0.02 0.03 0.01 3 6 0.01 0.01 0.00 -0.04 0.00 0.02 -0.01 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 0.01 0.01 0.01 7 1 -0.16 0.38 -0.29 -0.02 0.04 -0.04 0.15 -0.35 0.27 8 1 -0.16 -0.38 0.29 -0.02 -0.05 0.04 -0.15 -0.35 0.27 9 1 -0.11 0.01 -0.03 0.51 -0.02 0.16 0.12 0.00 0.04 10 1 -0.01 0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 11 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 12 1 -0.11 -0.01 0.03 0.50 0.01 -0.16 -0.12 0.00 0.04 13 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 -0.16 14 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 -0.16 15 1 -0.15 0.08 0.45 -0.03 0.02 0.09 0.15 -0.08 -0.45 16 1 -0.15 -0.08 -0.45 -0.03 -0.02 -0.09 -0.15 -0.08 -0.45 40 41 42 A A A Frequencies -- 2742.4817 2755.2097 2768.3262 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2214 73.0369 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 4 6 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.03 0.04 -0.02 5 6 0.00 -0.01 0.00 0.03 0.04 -0.02 0.03 0.04 -0.02 6 6 0.04 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 7 1 -0.05 0.13 -0.10 0.00 -0.01 0.00 -0.01 0.01 -0.01 8 1 0.05 0.13 -0.10 0.00 0.01 0.00 0.01 0.01 -0.01 9 1 0.49 -0.02 0.15 -0.01 0.00 0.00 0.07 0.00 0.02 10 1 -0.03 0.04 -0.02 -0.39 0.54 -0.22 0.39 -0.54 0.22 11 1 0.03 0.04 -0.02 -0.39 -0.54 0.22 -0.39 -0.54 0.22 12 1 -0.50 -0.01 0.15 -0.01 0.00 0.00 -0.07 0.00 0.02 13 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 14 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 15 1 -0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 0.02 16 1 0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 0.02 ------------------- - 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 -- 391.58153 392.26211 699.44804 X 0.00524 0.99999 0.00000 Y 0.99998 -0.00524 -0.00316 Z 0.00316 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91717 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.67 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.02 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631279D-49 -49.199779 -113.286678 Total V=0 0.110884D+14 13.044867 30.036917 Vib (Bot) 0.184077D-61 -61.735000 -142.150090 Vib (Bot) 1 0.118448D+01 0.073529 0.169308 Vib (Bot) 2 0.497204D+00 -0.303465 -0.698754 Vib (Bot) 3 0.379136D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321449D+00 -0.492887 -1.134915 Vib (V=0) 0.323331D+01 0.509647 1.173505 Vib (V=0) 1 0.178569D+01 0.251807 0.579806 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025129 0.000037467 0.000010338 2 6 0.000025418 0.000036920 0.000010430 3 6 0.000095197 -0.000016827 -0.000001808 4 6 0.000061325 -0.000051670 0.000010057 5 6 -0.000061420 -0.000051109 0.000009485 6 6 -0.000095510 -0.000017542 -0.000001530 7 1 -0.000004296 -0.000009533 0.000006343 8 1 0.000004340 -0.000009275 0.000006309 9 1 -0.000051274 -0.000000817 -0.000024372 10 1 -0.000017091 0.000024917 -0.000000239 11 1 0.000017031 0.000024855 -0.000000201 12 1 0.000051448 -0.000000888 -0.000024370 13 1 0.000004918 0.000018144 0.000015657 14 1 -0.000004933 0.000018098 0.000015662 15 1 0.000003539 -0.000001263 -0.000015931 16 1 -0.000003563 -0.000001476 -0.000015830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095510 RMS 0.000031077 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068394 RMS 0.000016240 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D9 D6 D8 D3 D7 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D5 D2 D4 D1 D27 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16988 Angle between quadratic step and forces= 71.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019488 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R2 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91009 R3 2.08956 0.00001 0.00000 0.00005 0.00005 2.08960 R4 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R5 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R6 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R7 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 R8 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R9 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R10 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R11 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R12 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R13 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R14 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R15 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R16 2.09925 0.00002 0.00000 0.00006 0.00006 2.09931 A1 2.00238 -0.00001 0.00000 -0.00004 -0.00004 2.00234 A2 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A3 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A4 1.90172 0.00001 0.00000 0.00008 0.00008 1.90180 A5 1.89399 0.00000 0.00000 0.00000 0.00000 1.89399 A6 1.84890 0.00000 0.00000 0.00000 0.00000 1.84891 A7 2.00241 -0.00001 0.00000 -0.00001 -0.00001 2.00240 A8 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A9 1.89688 0.00000 0.00000 0.00001 0.00001 1.89688 A10 1.90170 0.00001 0.00000 0.00005 0.00005 1.90175 A11 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A12 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A13 1.95130 0.00001 0.00000 0.00010 0.00010 1.95140 A14 1.91285 -0.00001 0.00000 -0.00010 -0.00010 1.91275 A15 1.91129 0.00001 0.00000 0.00018 0.00018 1.91147 A16 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93870 A17 1.89648 -0.00001 0.00000 -0.00017 -0.00017 1.89631 A18 1.85023 0.00000 0.00000 0.00004 0.00004 1.85028 A19 2.09103 0.00000 0.00000 -0.00003 -0.00003 2.09100 A20 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 A21 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A22 2.09101 0.00000 0.00000 -0.00006 -0.00006 2.09096 A23 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A24 2.04007 0.00000 0.00000 0.00001 0.00001 2.04008 A25 1.95121 0.00001 0.00000 0.00001 0.00001 1.95123 A26 1.91287 -0.00001 0.00000 -0.00008 -0.00008 1.91278 A27 1.91131 0.00001 0.00000 0.00020 0.00020 1.91151 A28 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93873 A29 1.89651 -0.00001 0.00000 -0.00014 -0.00014 1.89637 A30 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 D1 0.00039 0.00000 0.00000 0.00039 0.00039 0.00078 D2 -2.14588 0.00000 0.00000 0.00037 0.00037 -2.14551 D3 2.12375 0.00000 0.00000 0.00040 0.00040 2.12415 D4 2.14667 0.00000 0.00000 0.00042 0.00042 2.14708 D5 0.00040 0.00000 0.00000 0.00039 0.00039 0.00079 D6 -2.01316 0.00000 0.00000 0.00042 0.00042 -2.01273 D7 -2.12295 0.00000 0.00000 0.00040 0.00040 -2.12255 D8 2.01397 0.00000 0.00000 0.00038 0.00038 2.01435 D9 0.00041 0.00000 0.00000 0.00041 0.00041 0.00082 D10 -0.68656 -0.00001 0.00000 -0.00032 -0.00032 -0.68688 D11 -2.84408 0.00000 0.00000 -0.00022 -0.00022 -2.84431 D12 1.41629 -0.00001 0.00000 -0.00035 -0.00035 1.41594 D13 -2.83926 0.00000 0.00000 -0.00028 -0.00028 -2.83954 D14 1.28641 0.00001 0.00000 -0.00019 -0.00019 1.28622 D15 -0.73641 0.00000 0.00000 -0.00031 -0.00031 -0.73672 D16 1.43835 0.00000 0.00000 -0.00033 -0.00033 1.43803 D17 -0.71917 0.00000 0.00000 -0.00023 -0.00023 -0.71939 D18 -2.74198 -0.00001 0.00000 -0.00036 -0.00036 -2.74234 D19 0.68599 0.00001 0.00000 -0.00024 -0.00024 0.68575 D20 2.84354 0.00000 0.00000 -0.00031 -0.00031 2.84323 D21 -1.41686 0.00001 0.00000 -0.00021 -0.00021 -1.41707 D22 2.83869 0.00000 0.00000 -0.00028 -0.00028 2.83841 D23 -1.28695 -0.00001 0.00000 -0.00034 -0.00034 -1.28729 D24 0.73584 0.00000 0.00000 -0.00025 -0.00025 0.73559 D25 -1.43893 0.00000 0.00000 -0.00025 -0.00025 -1.43918 D26 0.71861 0.00000 0.00000 -0.00032 -0.00032 0.71830 D27 2.74140 0.00001 0.00000 -0.00022 -0.00022 2.74118 D28 -0.72518 -0.00001 0.00000 0.00002 0.00002 -0.72515 D29 2.42006 0.00000 0.00000 0.00032 0.00032 2.42038 D30 -2.86805 0.00000 0.00000 0.00011 0.00011 -2.86794 D31 0.27719 0.00000 0.00000 0.00041 0.00041 0.27760 D32 1.38629 0.00000 0.00000 0.00020 0.00020 1.38649 D33 -1.75165 0.00001 0.00000 0.00049 0.00049 -1.75116 D34 0.00005 0.00000 0.00000 0.00005 0.00005 0.00010 D35 -3.13770 0.00001 0.00000 0.00032 0.00032 -3.13738 D36 3.13775 -0.00001 0.00000 -0.00027 -0.00027 3.13749 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D38 0.72528 0.00001 0.00000 0.00009 0.00009 0.72536 D39 2.86812 0.00000 0.00000 -0.00004 -0.00004 2.86808 D40 -1.38618 0.00000 0.00000 -0.00008 -0.00008 -1.38627 D41 -2.41991 0.00000 0.00000 -0.00017 -0.00017 -2.42008 D42 -0.27707 0.00000 0.00000 -0.00029 -0.00029 -0.27736 D43 1.75181 -0.00001 0.00000 -0.00034 -0.00034 1.75148 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-4.910884D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1057 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1076 -DE/DX = 0.0 ! ! R5 R(2,3) 1.54 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1057 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1076 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R9 R(3,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(3,13) 1.1109 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3377 -DE/DX = -0.0001 ! ! R12 R(4,10) 1.0843 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5003 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0843 -DE/DX = 0.0 ! ! R15 R(6,12) 1.106 -DE/DX = 0.0001 ! ! R16 R(6,14) 1.1109 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7279 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.6462 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.6838 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.9606 -DE/DX = 0.0 ! ! A5 A(6,1,15) 108.5177 -DE/DX = 0.0 ! ! A6 A(7,1,15) 105.9344 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7298 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.646 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.6831 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.9593 -DE/DX = 0.0 ! ! A11 A(3,2,16) 108.5182 -DE/DX = 0.0 ! ! A12 A(8,2,16) 105.9342 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8012 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.5984 -DE/DX = 0.0 ! ! A15 A(2,3,13) 109.5087 -DE/DX = 0.0 ! ! A16 A(4,3,9) 111.0821 -DE/DX = 0.0 ! ! A17 A(4,3,13) 108.6603 -DE/DX = 0.0 ! ! A18 A(9,3,13) 106.0107 -DE/DX = 0.0 ! ! A19 A(3,4,5) 119.8074 -DE/DX = 0.0 ! ! A20 A(3,4,10) 116.8864 -DE/DX = 0.0 ! ! A21 A(5,4,10) 123.3058 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.8063 -DE/DX = 0.0 ! ! A23 A(4,5,11) 123.3062 -DE/DX = 0.0 ! ! A24 A(6,5,11) 116.8872 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.7964 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.5992 -DE/DX = 0.0 ! ! A27 A(1,6,14) 109.5098 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.083 -DE/DX = 0.0 ! ! A29 A(5,6,14) 108.6622 -DE/DX = 0.0 ! ! A30 A(12,6,14) 106.0112 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0223 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -122.9498 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 121.682 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.995 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0228 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -115.3453 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -121.6359 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 115.3919 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) 0.0237 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -39.3371 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -162.9539 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 81.1474 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -162.6775 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 73.7058 -DE/DX = 0.0 ! ! D15 D(7,1,6,14) -42.1929 -DE/DX = 0.0 ! ! D16 D(15,1,6,5) 82.4116 -DE/DX = 0.0 ! ! D17 D(15,1,6,12) -41.2051 -DE/DX = 0.0 ! ! D18 D(15,1,6,14) -157.1038 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 39.3046 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 162.923 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) -81.18 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 162.645 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) -73.7367 -DE/DX = 0.0 ! ! D24 D(8,2,3,13) 42.1604 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) -82.4449 -DE/DX = 0.0 ! ! D26 D(16,2,3,9) 41.1735 -DE/DX = 0.0 ! ! D27 D(16,2,3,13) 157.0705 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -41.5495 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 138.6594 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -164.3272 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) 15.8817 -DE/DX = 0.0 ! ! D32 D(13,3,4,5) 79.4288 -DE/DX = 0.0 ! ! D33 D(13,3,4,10) -100.3623 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.003 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -179.7769 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 179.7801 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 41.5554 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 164.3314 -DE/DX = 0.0 ! ! D40 D(4,5,6,14) -79.4224 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -138.6508 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) -15.8748 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:02:17 2018.