Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12204. 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 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\2nd_day\trial_TS_2_llt15.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 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 -0.3791 1.41017 0.50972 H -0.06395 1.04009 1.4804 H -0.26499 2.48056 0.40097 C -1.26004 0.70595 -0.28511 H -1.84596 1.22353 -1.04418 C -1.26055 -0.7051 -0.28511 C -0.38014 -1.40996 0.50973 H -0.26676 -2.48042 0.40094 H -1.84685 -1.22226 -1.04418 H -0.06464 -1.04009 1.48037 C 1.45629 -0.69138 -0.25406 H 1.98364 -1.24765 0.51078 H 1.29248 -1.24357 -1.17157 C 1.45674 0.69044 -0.254 H 1.29338 1.24281 -1.17149 H 1.98451 1.24626 0.51089 Add virtual bond connecting atoms C11 and C7 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 estimate D2E/DX2 ! ! R2 R(1,3) 1.0819 estimate D2E/DX2 ! ! R3 R(1,4) 1.3798 estimate D2E/DX2 ! ! R4 R(1,14) 2.1146 estimate D2E/DX2 ! ! R5 R(4,5) 1.0897 estimate D2E/DX2 ! ! R6 R(4,6) 1.4111 estimate D2E/DX2 ! ! R7 R(6,7) 1.3797 estimate D2E/DX2 ! ! R8 R(6,9) 1.0897 estimate D2E/DX2 ! ! R9 R(7,8) 1.0819 estimate D2E/DX2 ! ! R10 R(7,10) 1.0856 estimate D2E/DX2 ! ! R11 R(7,11) 2.1148 estimate D2E/DX2 ! ! R12 R(11,12) 1.0828 estimate D2E/DX2 ! ! R13 R(11,13) 1.0833 estimate D2E/DX2 ! ! R14 R(11,14) 1.3818 estimate D2E/DX2 ! ! R15 R(14,15) 1.0833 estimate D2E/DX2 ! ! R16 R(14,16) 1.0828 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.3612 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.7654 estimate D2E/DX2 ! ! A3 A(2,1,14) 87.4128 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.9563 estimate D2E/DX2 ! ! A5 A(3,1,14) 102.0557 estimate D2E/DX2 ! ! A6 A(4,1,14) 99.9354 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.1437 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.7054 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.3458 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.7059 estimate D2E/DX2 ! ! A11 A(4,6,9) 118.3455 estimate D2E/DX2 ! ! A12 A(7,6,9) 120.1437 estimate D2E/DX2 ! ! A13 A(6,7,8) 120.957 estimate D2E/DX2 ! ! A14 A(6,7,10) 121.7673 estimate D2E/DX2 ! ! A15 A(6,7,11) 99.9313 estimate D2E/DX2 ! ! A16 A(8,7,10) 113.362 estimate D2E/DX2 ! ! A17 A(8,7,11) 102.0563 estimate D2E/DX2 ! ! A18 A(10,7,11) 87.4081 estimate D2E/DX2 ! ! A19 A(7,11,12) 89.6133 estimate D2E/DX2 ! ! A20 A(7,11,13) 90.0789 estimate D2E/DX2 ! ! A21 A(7,11,14) 109.881 estimate D2E/DX2 ! ! A22 A(12,11,13) 114.2058 estimate D2E/DX2 ! ! A23 A(12,11,14) 120.8989 estimate D2E/DX2 ! ! A24 A(13,11,14) 120.6513 estimate D2E/DX2 ! ! A25 A(1,14,11) 109.8823 estimate D2E/DX2 ! ! A26 A(1,14,15) 90.081 estimate D2E/DX2 ! ! A27 A(1,14,16) 89.6171 estimate D2E/DX2 ! ! A28 A(11,14,15) 120.65 estimate D2E/DX2 ! ! A29 A(11,14,16) 120.8968 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.2064 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 156.9496 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -33.4949 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.7071 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 170.2626 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -109.9229 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 59.6326 estimate D2E/DX2 ! ! D7 D(2,1,14,11) 69.7327 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -167.4053 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -53.1988 estimate D2E/DX2 ! ! D10 D(3,1,14,11) -176.9244 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -54.0624 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 60.144 estimate D2E/DX2 ! ! D13 D(4,1,14,11) -52.0762 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 70.7858 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -175.0078 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 0.0009 estimate D2E/DX2 ! ! D17 D(1,4,6,9) -169.7394 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 169.7403 estimate D2E/DX2 ! ! D19 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D20 D(4,6,7,8) -170.2587 estimate D2E/DX2 ! ! D21 D(4,6,7,10) 33.489 estimate D2E/DX2 ! ! D22 D(4,6,7,11) -59.6307 estimate D2E/DX2 ! ! D23 D(9,6,7,8) -0.7024 estimate D2E/DX2 ! ! D24 D(9,6,7,10) -156.9546 estimate D2E/DX2 ! ! D25 D(9,6,7,11) 109.9257 estimate D2E/DX2 ! ! D26 D(6,7,11,12) 175.0119 estimate D2E/DX2 ! ! D27 D(6,7,11,13) -70.7823 estimate D2E/DX2 ! ! D28 D(6,7,11,14) 52.0799 estimate D2E/DX2 ! ! D29 D(8,7,11,12) -60.1406 estimate D2E/DX2 ! ! D30 D(8,7,11,13) 54.0653 estimate D2E/DX2 ! ! D31 D(8,7,11,14) 176.9275 estimate D2E/DX2 ! ! D32 D(10,7,11,12) 53.2021 estimate D2E/DX2 ! ! D33 D(10,7,11,13) 167.408 estimate D2E/DX2 ! ! D34 D(10,7,11,14) -69.7298 estimate D2E/DX2 ! ! D35 D(7,11,14,1) -0.0024 estimate D2E/DX2 ! ! D36 D(7,11,14,15) -102.4795 estimate D2E/DX2 ! ! D37 D(7,11,14,16) 102.0104 estimate D2E/DX2 ! ! D38 D(12,11,14,1) -102.0107 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 155.5122 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0022 estimate D2E/DX2 ! ! D41 D(13,11,14,1) 102.4718 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -0.0053 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -155.5153 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 -0.379103 1.410173 0.509716 2 1 0 -0.063946 1.040087 1.480396 3 1 0 -0.264994 2.480561 0.400966 4 6 0 -1.260043 0.705953 -0.285108 5 1 0 -1.845964 1.223531 -1.044184 6 6 0 -1.260552 -0.705104 -0.285106 7 6 0 -0.380141 -1.409963 0.509726 8 1 0 -0.266755 -2.480422 0.400942 9 1 0 -1.846848 -1.222257 -1.044183 10 1 0 -0.064637 -1.040093 1.480374 11 6 0 1.456286 -0.691378 -0.254056 12 1 0 1.983637 -1.247645 0.510783 13 1 0 1.292476 -1.243572 -1.171567 14 6 0 1.456744 0.690442 -0.253995 15 1 0 1.293382 1.242807 -1.171488 16 1 0 1.984507 1.246260 0.510894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085591 0.000000 3 H 1.081932 1.811230 0.000000 4 C 1.379756 2.158541 2.147104 0.000000 5 H 2.145023 3.095601 2.483556 1.089673 0.000000 6 C 2.425508 2.755822 3.407388 1.411057 2.153727 7 C 2.820136 2.654228 3.893747 2.425508 3.390953 8 H 3.893736 3.687863 4.960983 3.407385 4.278032 9 H 3.390953 3.830201 4.278034 2.153724 2.445788 10 H 2.654217 2.080180 3.687854 2.755830 3.830211 11 C 2.892839 2.883990 3.667841 3.054823 3.898209 12 H 3.556197 3.219699 4.355218 3.869295 4.815649 13 H 3.558546 3.753383 4.332175 3.331938 3.994074 14 C 2.114616 2.332994 2.568634 2.717009 3.437508 15 H 2.377323 2.985954 2.536372 2.755696 3.141985 16 H 2.369287 2.275654 2.568236 3.384177 4.134162 6 7 8 9 10 6 C 0.000000 7 C 1.379749 0.000000 8 H 2.147102 1.081930 0.000000 9 H 1.089673 2.145017 2.483558 0.000000 10 H 2.158553 1.085589 1.811235 3.095618 0.000000 11 C 2.717050 2.114756 2.568768 3.437561 2.333036 12 H 3.384162 2.369345 2.568281 4.134148 2.275656 13 H 2.755669 2.377410 2.536490 3.141980 2.985959 14 C 3.054867 2.892943 3.667938 3.898273 2.883988 15 H 3.332058 3.558700 4.332320 3.994220 3.753428 16 H 3.869347 3.556274 4.355276 4.815716 3.219673 11 12 13 14 15 11 C 0.000000 12 H 1.082825 0.000000 13 H 1.083318 1.818797 0.000000 14 C 1.381820 2.149112 2.146936 0.000000 15 H 2.146926 3.083641 2.486379 1.083323 0.000000 16 H 2.149094 2.493905 3.083642 1.082831 1.818811 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 -0.379100 1.410174 0.509716 2 1 0 -0.063944 1.040087 1.480396 3 1 0 -0.264989 2.480562 0.400966 4 6 0 -1.260042 0.705956 -0.285108 5 1 0 -1.845962 1.223535 -1.044184 6 6 0 -1.260553 -0.705101 -0.285106 7 6 0 -0.380144 -1.409962 0.509726 8 1 0 -0.266760 -2.480421 0.400942 9 1 0 -1.846850 -1.222253 -1.044183 10 1 0 -0.064639 -1.040093 1.480374 11 6 0 1.456285 -0.691381 -0.254056 12 1 0 1.983634 -1.247649 0.510783 13 1 0 1.292473 -1.243574 -1.171567 14 6 0 1.456745 0.690439 -0.253995 15 1 0 1.293384 1.242805 -1.171488 16 1 0 1.984509 1.246256 0.510894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996548 3.8658979 2.4557277 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.716395750240 2.664842389523 0.963223850955 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.120836711877 1.965480028308 2.797543213624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.500756998174 4.687582139796 0.757716134004 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.381133716628 1.334062738313 -0.538775832890 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.488362011459 2.312145596325 -1.973221586936 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 C6 Shell 6 SP 6 bf 12 - 15 -2.382100850764 -1.332448547674 -0.538772053437 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 C7 Shell 7 SP 6 bf 16 - 19 -0.718367805658 -2.664442304087 0.963242748216 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 H8 Shell 8 S 6 bf 20 - 20 -0.504103311389 -4.687317073519 0.757670780576 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.490041652656 -2.309723899467 -1.973219697210 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.122150272137 -1.965490476213 2.797501639649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.751978967843 -1.306520301143 -0.480096057011 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.748525858754 -2.357714555031 0.965240188739 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.442420870218 -2.350015122318 -2.213940570921 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.752849616887 1.304741062088 -0.479980783717 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.444142236803 2.348560246851 -2.213791282557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.750179223272 2.355082893148 0.965449948339 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0473317017 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) = 0.112860201988 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95266 -0.92620 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50172 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92620 -0.80596 -0.75184 1 1 C 1S 0.34940 -0.08914 0.47058 0.36866 -0.04135 2 1PX -0.04154 0.11786 -0.05606 0.05850 0.16479 3 1PY -0.09845 0.03976 0.01118 0.08491 0.02302 4 1PZ -0.05786 0.03545 -0.05757 0.12105 0.05066 5 2 H 1S 0.16153 -0.00769 0.17522 0.23630 0.03392 6 3 H 1S 0.12146 -0.01621 0.22682 0.21651 0.00736 7 4 C 1S 0.42084 -0.30389 0.28787 -0.26962 -0.18317 8 1PX 0.08917 0.01590 0.08319 0.14997 0.01596 9 1PY -0.06858 0.06946 0.20462 0.20387 -0.12115 10 1PZ 0.05901 -0.01160 0.06470 0.17740 -0.00873 11 5 H 1S 0.13874 -0.12357 0.13521 -0.18306 -0.11908 12 6 C 1S 0.42084 -0.30397 -0.28781 -0.26960 0.18319 13 1PX 0.08921 0.01582 -0.08305 0.14982 -0.01607 14 1PY 0.06852 -0.06942 0.20470 -0.20399 -0.12112 15 1PZ 0.05901 -0.01161 -0.06470 0.17740 0.00870 16 7 C 1S 0.34937 -0.08928 -0.47057 0.36868 0.04131 17 1PX -0.04148 0.11783 0.05603 0.05843 -0.16476 18 1PY 0.09848 -0.03984 0.01114 -0.08495 0.02313 19 1PZ -0.05786 0.03547 0.05757 0.12104 -0.05068 20 8 H 1S 0.12145 -0.01627 -0.22681 0.21651 -0.00738 21 9 H 1S 0.13873 -0.12360 -0.13519 -0.18305 0.11911 22 10 H 1S 0.16152 -0.00774 -0.17522 0.23630 -0.03396 23 11 C 1S 0.27691 0.50622 -0.11943 -0.12805 -0.40902 24 1PX -0.04591 0.04489 0.03284 -0.05742 -0.03685 25 1PY 0.06284 0.14401 0.08512 -0.08310 0.27845 26 1PZ 0.01256 -0.00509 -0.01092 0.06219 0.00321 27 12 H 1S 0.11315 0.21070 -0.07935 -0.01908 -0.28970 28 13 H 1S 0.11887 0.19665 -0.08210 -0.05944 -0.27198 29 14 C 1S 0.27692 0.50626 0.11927 -0.12800 0.40902 30 1PX -0.04596 0.04479 -0.03281 -0.05737 0.03705 31 1PY -0.06280 -0.14402 0.08519 0.08317 0.27841 32 1PZ 0.01256 -0.00510 0.01093 0.06220 -0.00320 33 15 H 1S 0.11888 0.19668 0.08204 -0.05941 0.27198 34 16 H 1S 0.11316 0.21073 0.07928 -0.01905 0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S -0.23981 0.06011 -0.00923 -0.00422 0.02878 2 1PX -0.14992 -0.01531 0.08315 0.24086 0.00966 3 1PY -0.11910 0.34625 0.09865 0.04805 0.04884 4 1PZ -0.25304 -0.15533 0.15888 0.30690 0.14777 5 2 H 1S -0.24393 -0.14802 0.10467 0.23690 0.10527 6 3 H 1S -0.18742 0.26315 0.05769 0.03526 0.03375 7 4 C 1S 0.28061 0.00140 0.02507 -0.01990 -0.01975 8 1PX -0.07040 -0.13011 -0.20767 -0.18669 -0.14014 9 1PY 0.16667 0.29729 -0.03795 -0.28598 0.05551 10 1PZ -0.11742 -0.23166 -0.13230 -0.16009 -0.07076 11 5 H 1S 0.25963 0.24394 0.13829 0.04725 0.10221 12 6 C 1S -0.28060 0.00140 0.02506 -0.01988 -0.01978 13 1PX 0.07052 -0.13033 -0.20764 -0.18648 -0.14026 14 1PY 0.16662 -0.29720 0.03811 0.28611 -0.05541 15 1PZ 0.11741 -0.23166 -0.13230 -0.16009 -0.07087 16 7 C 1S 0.23981 0.06011 -0.00922 -0.00421 0.02875 17 1PX 0.14985 -0.01556 0.08309 0.24083 0.00968 18 1PY -0.11921 -0.34623 -0.09872 -0.04820 -0.04910 19 1PZ 0.25303 -0.15533 0.15887 0.30692 0.14770 20 8 H 1S 0.18743 0.26314 0.05770 0.03524 0.03392 21 9 H 1S -0.25962 0.24395 0.13828 0.04725 0.10228 22 10 H 1S 0.24392 -0.14803 0.10467 0.23692 0.10517 23 11 C 1S -0.14377 0.01033 -0.00305 -0.02073 0.02209 24 1PX -0.03180 0.00556 0.20017 -0.10992 -0.11552 25 1PY 0.09366 -0.09576 -0.04469 -0.19057 0.56148 26 1PZ 0.04972 -0.13621 0.42617 -0.22208 -0.02987 27 12 H 1S -0.07764 -0.02113 0.28214 -0.07466 -0.25520 28 13 H 1S -0.12472 0.11911 -0.24210 0.19871 -0.17009 29 14 C 1S 0.14378 0.01032 -0.00306 -0.02073 0.02210 30 1PX 0.03188 0.00562 0.20019 -0.10978 -0.11590 31 1PY 0.09362 0.09576 0.04452 0.19067 -0.56140 32 1PZ -0.04973 -0.13621 0.42619 -0.22206 -0.02988 33 15 H 1S 0.12473 0.11910 -0.24211 0.19870 -0.17012 34 16 H 1S 0.07763 -0.02115 0.28215 -0.07467 -0.25518 11 12 13 14 15 O O O O O Eigenvalues -- -0.50172 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.05077 0.00710 0.05266 0.00572 -0.01051 2 1PX 0.08775 0.31291 -0.11405 -0.07409 0.10594 3 1PY 0.48464 0.04623 0.01149 0.32997 -0.05701 4 1PZ -0.11750 -0.22649 -0.29452 -0.03730 0.23684 5 2 H 1S -0.18661 -0.09144 -0.20039 -0.15846 0.18458 6 3 H 1S 0.34733 0.08500 0.05376 0.26971 -0.06261 7 4 C 1S -0.06366 -0.02317 -0.06556 0.04695 0.02029 8 1PX -0.14287 0.28476 0.25086 -0.04259 -0.14719 9 1PY 0.00415 -0.18501 -0.02535 -0.38704 -0.00529 10 1PZ -0.20140 -0.27602 0.20688 0.19841 -0.13758 11 5 H 1S 0.12703 -0.05471 -0.27251 -0.22245 0.16194 12 6 C 1S 0.06366 -0.02304 0.06560 0.04695 -0.02030 13 1PX 0.14279 0.28443 -0.25139 -0.04227 0.14721 14 1PY 0.00399 0.18476 -0.02550 0.38708 -0.00544 15 1PZ 0.20139 -0.27638 -0.20638 0.19842 0.13752 16 7 C 1S 0.05078 0.00699 -0.05267 0.00573 0.01051 17 1PX -0.08743 0.31305 0.11349 -0.07432 -0.10594 18 1PY 0.48469 -0.04640 0.01149 -0.32992 -0.05688 19 1PZ 0.11759 -0.22592 0.29493 -0.03736 -0.23683 20 8 H 1S -0.34732 0.08488 -0.05392 0.26971 0.06257 21 9 H 1S -0.12698 -0.05422 0.27261 -0.22248 -0.16191 22 10 H 1S 0.18666 -0.09103 0.20056 -0.15850 -0.18454 23 11 C 1S 0.02239 -0.01005 -0.00107 0.00358 0.00033 24 1PX 0.00027 -0.30313 0.11947 0.16841 0.15847 25 1PY -0.00340 0.03424 0.00176 0.10866 -0.00103 26 1PZ 0.04543 0.18974 0.26972 -0.04924 0.37575 27 12 H 1S 0.03492 -0.02483 0.20552 -0.00885 0.28236 28 13 H 1S -0.02449 -0.09184 -0.19974 -0.03136 -0.27940 29 14 C 1S -0.02238 -0.01004 0.00108 0.00357 -0.00034 30 1PX -0.00030 -0.30339 -0.11890 0.16832 -0.15851 31 1PY -0.00369 -0.03405 0.00191 -0.10877 -0.00088 32 1PZ -0.04544 0.18928 -0.27005 -0.04931 -0.37574 33 15 H 1S 0.02439 -0.09152 0.19989 -0.03131 0.27940 34 16 H 1S -0.03504 -0.02520 -0.20547 -0.00890 -0.28237 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09827 1 1 C 1S -0.05741 0.04468 0.08134 0.01827 0.04930 2 1PX -0.46779 0.03691 0.47976 -0.02990 0.34797 3 1PY 0.16015 -0.03882 -0.14490 -0.00651 -0.09838 4 1PZ 0.26449 0.04155 -0.28358 0.02131 -0.17989 5 2 H 1S -0.00624 0.09708 -0.01208 0.07276 -0.01736 6 3 H 1S 0.04132 -0.00884 -0.00709 0.00187 0.02129 7 4 C 1S -0.00051 -0.00639 0.00425 -0.01679 0.05369 8 1PX -0.20518 0.34262 -0.22900 0.34353 -0.30370 9 1PY 0.03528 -0.02214 0.04744 -0.00941 0.00301 10 1PZ 0.25294 -0.29764 0.20913 -0.29242 0.29853 11 5 H 1S -0.05373 0.00685 0.03356 0.01101 -0.00100 12 6 C 1S 0.00046 -0.00639 0.00424 0.01679 -0.05368 13 1PX 0.20786 0.34103 -0.22870 -0.34379 0.30369 14 1PY 0.03529 0.02162 -0.04727 -0.00921 0.00278 15 1PZ -0.25524 -0.29568 0.20884 0.29265 -0.29851 16 7 C 1S 0.05773 0.04423 0.08134 -0.01818 -0.04927 17 1PX 0.46821 0.03336 0.47986 0.03044 -0.34797 18 1PY 0.16012 0.03758 0.14458 -0.00637 -0.09811 19 1PZ -0.26420 0.04356 -0.28360 -0.02163 0.17987 20 8 H 1S -0.04139 -0.00854 -0.00708 -0.00186 -0.02130 21 9 H 1S 0.05378 0.00644 0.03357 -0.01098 0.00101 22 10 H 1S 0.00700 0.09702 -0.01200 -0.07276 0.01736 23 11 C 1S -0.02582 -0.07501 -0.04542 0.07009 0.05847 24 1PX -0.21622 0.47816 0.21451 -0.48704 -0.34847 25 1PY 0.02315 0.09975 0.04212 -0.07011 -0.05621 26 1PZ 0.10825 -0.18619 -0.09101 0.19694 0.14645 27 12 H 1S -0.05224 -0.00988 -0.04852 -0.04308 0.00079 28 13 H 1S -0.07575 -0.02320 -0.04272 -0.03129 -0.00195 29 14 C 1S 0.02525 -0.07522 -0.04534 -0.07016 -0.05849 30 1PX 0.21986 0.47641 0.21389 0.48722 0.34848 31 1PY 0.02224 -0.10024 -0.04218 -0.07048 -0.05645 32 1PZ -0.10966 -0.18535 -0.09076 -0.19703 -0.14646 33 15 H 1S 0.07558 -0.02378 -0.04277 0.03126 0.00195 34 16 H 1S 0.05217 -0.01027 -0.04857 0.04303 -0.00080 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.03963 -0.14395 0.02918 -0.01868 0.14547 2 1PX 0.13022 0.22022 -0.00107 0.00924 -0.10960 3 1PY 0.22592 0.08909 0.00190 0.04001 -0.40394 4 1PZ 0.02710 0.31198 0.00550 -0.01831 0.07992 5 2 H 1S 0.07518 -0.20599 -0.01952 0.03865 -0.28613 6 3 H 1S -0.24691 0.04560 -0.02654 -0.02827 0.29816 7 4 C 1S -0.14328 0.07212 0.00626 0.02411 -0.24197 8 1PX 0.05747 0.29670 0.00659 0.00122 -0.07244 9 1PY 0.56919 0.06206 -0.03705 0.01720 -0.15063 10 1PZ 0.04745 0.29516 -0.00634 0.00462 -0.06981 11 5 H 1S -0.11079 0.31077 0.01449 -0.02072 0.16597 12 6 C 1S 0.14329 0.07208 -0.00628 0.02411 -0.24196 13 1PX -0.05701 0.29663 -0.00662 0.00120 -0.07232 14 1PY 0.56922 -0.06234 -0.03702 -0.01728 0.15072 15 1PZ -0.04741 0.29517 0.00633 0.00464 -0.06979 16 7 C 1S 0.03962 -0.14394 -0.02913 -0.01875 0.14548 17 1PX -0.13002 0.22016 0.00106 0.00922 -0.10930 18 1PY 0.22598 -0.08927 0.00194 -0.04000 0.40400 19 1PZ -0.02706 0.31195 -0.00547 -0.01830 0.07992 20 8 H 1S 0.24690 0.04555 0.02655 -0.02820 0.29815 21 9 H 1S 0.11082 0.31076 -0.01447 -0.02075 0.16600 22 10 H 1S -0.07521 -0.20596 0.01946 0.03868 -0.28612 23 11 C 1S 0.01088 0.00310 0.20535 -0.02479 0.01618 24 1PX -0.00024 -0.01141 -0.06776 -0.17225 -0.00052 25 1PY 0.02360 -0.00186 0.62750 0.02208 -0.01614 26 1PZ 0.00049 -0.00451 0.02640 -0.39926 -0.04773 27 12 H 1S 0.00908 0.00535 0.16495 0.41265 0.02805 28 13 H 1S 0.00329 -0.00745 0.16689 -0.36545 -0.06332 29 14 C 1S -0.01088 0.00310 -0.20526 -0.02522 0.01616 30 1PX 0.00026 -0.01141 0.06856 -0.17212 -0.00050 31 1PY 0.02361 0.00187 0.62753 -0.02062 0.01621 32 1PZ -0.00049 -0.00451 -0.02551 -0.39935 -0.04774 33 15 H 1S -0.00329 -0.00744 -0.16616 -0.36582 -0.06334 34 16 H 1S -0.00909 0.00534 -0.16585 0.41233 0.02803 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22901 0.23495 0.23826 1 1 C 1S -0.21325 -0.16702 0.39963 0.00827 -0.18648 2 1PX 0.23196 -0.01913 0.04590 -0.01075 -0.05104 3 1PY 0.03836 0.11579 0.14273 0.01552 -0.36977 4 1PZ 0.34153 -0.15102 0.14485 0.01116 0.00777 5 2 H 1S -0.20170 0.31405 -0.32115 0.00314 0.02461 6 3 H 1S 0.14868 -0.00124 -0.38447 -0.00023 0.43418 7 4 C 1S 0.35202 0.34046 -0.00612 0.07390 -0.15143 8 1PX 0.24869 -0.13148 -0.05835 -0.04248 -0.07862 9 1PY 0.03107 -0.05527 -0.03309 0.00464 0.28460 10 1PZ 0.17393 -0.15553 -0.08059 -0.07034 -0.10174 11 5 H 1S -0.04804 -0.39977 -0.05196 -0.11423 -0.11041 12 6 C 1S -0.35201 -0.34050 -0.00618 -0.07388 0.15158 13 1PX -0.24869 0.13145 -0.05832 0.04249 0.07879 14 1PY 0.03124 -0.05535 0.03308 0.00460 0.28444 15 1PZ -0.17397 0.15556 -0.08057 0.07034 0.10168 16 7 C 1S 0.21326 0.16700 0.39961 -0.00834 0.18649 17 1PX -0.23194 0.01921 0.04582 0.01074 0.05085 18 1PY 0.03855 0.11577 -0.14270 0.01553 -0.36978 19 1PZ -0.34154 0.15097 0.14484 -0.01117 -0.00767 20 8 H 1S -0.14868 0.00125 -0.38441 0.00029 -0.43417 21 9 H 1S 0.04799 0.39982 -0.05193 0.11421 0.11021 22 10 H 1S 0.20170 -0.31400 -0.32116 -0.00308 -0.02471 23 11 C 1S 0.00712 0.08901 0.09918 -0.47068 0.02666 24 1PX 0.01917 0.03855 0.02246 -0.13203 -0.00502 25 1PY 0.00764 0.02369 -0.06795 -0.03091 0.04020 26 1PZ -0.00279 0.01454 -0.01962 -0.06241 -0.02922 27 12 H 1S -0.00308 -0.07175 -0.07818 0.40778 0.02337 28 13 H 1S -0.00442 -0.03600 -0.10355 0.25296 -0.01886 29 14 C 1S -0.00712 -0.08902 0.09924 0.47074 -0.02663 30 1PX -0.01918 -0.03854 0.02253 0.13203 0.00505 31 1PY 0.00765 0.02371 0.06788 -0.03097 0.04022 32 1PZ 0.00277 -0.01453 -0.01963 0.06239 0.02921 33 15 H 1S 0.00440 0.03602 -0.10358 -0.25303 0.01883 34 16 H 1S 0.00309 0.07176 -0.07820 -0.40783 -0.02340 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S 0.09245 -0.00098 0.10175 0.31170 2 1PX -0.12656 0.00474 0.04617 0.02335 3 1PY 0.14319 0.02440 -0.01127 -0.08955 4 1PZ -0.22867 -0.01035 0.05691 0.17356 5 2 H 1S 0.17190 0.01575 -0.12835 -0.38432 6 3 H 1S -0.19912 -0.02453 -0.06169 -0.10428 7 4 C 1S -0.29827 0.01268 0.01756 0.06274 8 1PX 0.06794 0.01024 -0.03855 -0.19796 9 1PY -0.24344 -0.02372 0.01502 0.05213 10 1PZ 0.12818 0.01397 -0.02869 -0.26131 11 5 H 1S 0.39640 0.01087 -0.05137 -0.28375 12 6 C 1S -0.29819 -0.01263 0.01758 -0.06274 13 1PX 0.06812 -0.01040 -0.03848 0.19801 14 1PY 0.24353 -0.02376 -0.01489 0.05199 15 1PZ 0.12820 -0.01407 -0.02859 0.26132 16 7 C 1S 0.09254 0.00136 0.10169 -0.31173 17 1PX -0.12666 -0.00456 0.04620 -0.02344 18 1PY -0.14327 0.02444 0.01114 -0.08954 19 1PZ -0.22871 0.01054 0.05685 -0.17358 20 8 H 1S -0.19932 0.02430 -0.06176 0.10429 21 9 H 1S 0.39641 -0.01105 -0.05126 0.28376 22 10 H 1S 0.17193 -0.01622 -0.12824 0.38436 23 11 C 1S -0.04502 0.10701 -0.35944 0.06476 24 1PX -0.00375 -0.16405 -0.05187 -0.01039 25 1PY 0.03317 0.00572 0.27296 -0.01620 26 1PZ 0.00747 -0.45108 0.04837 0.00111 27 12 H 1S 0.04077 0.27157 0.33089 -0.05591 28 13 H 1S 0.04558 -0.42574 0.37511 -0.05670 29 14 C 1S -0.04499 -0.10829 -0.35899 -0.06471 30 1PX -0.00376 0.16385 -0.05263 0.01039 31 1PY -0.03314 0.00460 -0.27290 -0.01616 32 1PZ 0.00747 0.45123 0.04676 -0.00111 33 15 H 1S 0.04555 0.42705 0.37353 0.05665 34 16 H 1S 0.04073 -0.27036 0.33178 0.05586 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03121 0.98517 3 1PY 0.03046 -0.00289 1.08814 4 1PZ 0.03544 0.02435 -0.04794 1.07115 5 2 H 1S 0.55215 0.24650 -0.30661 0.70778 0.85080 6 3 H 1S 0.55284 0.07313 0.80673 -0.10556 -0.00634 7 4 C 1S 0.29853 -0.33413 -0.25593 -0.27037 0.00167 8 1PX 0.36424 0.19603 -0.34420 -0.51659 -0.02995 9 1PY 0.23866 -0.30671 -0.06620 -0.18055 -0.00605 10 1PZ 0.25174 -0.62764 -0.12745 0.07674 0.00070 11 5 H 1S -0.01270 0.01420 0.00701 0.02011 0.07758 12 6 C 1S -0.00276 0.00242 0.01311 -0.00891 -0.01653 13 1PX 0.00709 0.00220 -0.01876 0.01477 0.03883 14 1PY -0.00747 0.02566 0.01551 0.00068 -0.01709 15 1PZ -0.01580 0.02080 0.00112 -0.01488 -0.03441 16 7 C 1S -0.03377 -0.04139 0.02948 0.01850 0.00452 17 1PX -0.04142 -0.22931 0.07235 0.12794 0.00088 18 1PY -0.02946 -0.07217 0.02696 0.04454 0.01641 19 1PZ 0.01851 0.12791 -0.04463 -0.11507 0.00241 20 8 H 1S 0.01344 0.01322 -0.00997 -0.00218 0.00060 21 9 H 1S 0.03982 -0.05914 -0.02665 -0.02001 0.00759 22 10 H 1S 0.00452 0.00086 -0.01641 0.00242 0.04886 23 11 C 1S -0.00427 0.00869 0.00408 -0.01254 -0.00852 24 1PX 0.03244 0.00863 -0.00736 0.01818 0.05384 25 1PY 0.00091 -0.02249 0.01019 0.01454 0.00732 26 1PZ -0.01397 -0.00302 0.00281 -0.00979 -0.01924 27 12 H 1S 0.00897 0.03439 -0.01419 -0.02080 0.00585 28 13 H 1S 0.00882 0.03340 -0.01343 -0.01841 0.00253 29 14 C 1S 0.01376 0.10905 -0.04832 -0.06672 0.00530 30 1PX -0.13461 -0.39987 0.14928 0.22202 -0.02221 31 1PY 0.01949 0.08594 -0.01742 -0.04998 -0.00135 32 1PZ 0.04808 0.17385 -0.05806 -0.09426 0.01233 33 15 H 1S 0.00666 0.01388 -0.00272 -0.01079 0.00106 34 16 H 1S -0.00044 0.02489 -0.00040 -0.01251 0.00608 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S -0.01342 1.10056 8 1PX -0.01604 -0.05278 1.00953 9 1PY -0.00251 0.02902 -0.02694 0.99312 10 1PZ -0.00266 -0.03460 0.00522 -0.02303 1.05071 11 5 H 1S -0.01992 0.56721 -0.42532 0.38027 -0.56412 12 6 C 1S 0.04892 0.28491 -0.01680 -0.48756 0.03088 13 1PX -0.00305 -0.01645 0.36990 0.01324 -0.24252 14 1PY 0.06705 0.48757 -0.01398 -0.64804 0.01657 15 1PZ 0.00970 0.03088 -0.24252 -0.01639 0.31155 16 7 C 1S 0.01344 -0.00276 0.00709 0.00747 -0.01580 17 1PX 0.01323 0.00241 0.00220 -0.02565 0.02080 18 1PY 0.00996 -0.01311 0.01877 0.01551 -0.00113 19 1PZ -0.00218 -0.00891 0.01477 -0.00069 -0.01489 20 8 H 1S 0.00219 0.04892 -0.00311 -0.06704 0.00971 21 9 H 1S -0.01274 -0.01953 0.00768 0.01995 -0.01000 22 10 H 1S 0.00060 -0.01653 0.03884 0.01706 -0.03441 23 11 C 1S 0.00903 -0.00625 -0.03934 0.00581 0.02949 24 1PX 0.00546 0.01329 0.21623 -0.02332 -0.17260 25 1PY 0.01367 0.00012 0.02924 -0.00579 -0.02457 26 1PZ -0.00215 -0.00548 -0.08629 0.01113 0.06742 27 12 H 1S -0.00197 0.00203 0.00865 -0.00212 -0.00719 28 13 H 1S -0.00233 0.00161 0.00248 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 -0.02101 0.00430 0.02366 30 1PX 0.00257 0.00222 -0.00768 -0.00048 0.01323 31 1PY 0.00106 -0.00068 -0.02387 0.00600 0.02094 32 1PZ -0.00025 0.00571 -0.00273 0.00784 0.00324 33 15 H 1S 0.00619 0.00072 -0.02824 0.00430 0.02079 34 16 H 1S 0.00681 0.00802 -0.03160 0.00797 0.03353 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01953 1.10056 13 1PX 0.00766 -0.05280 1.00956 14 1PY -0.01995 -0.02898 0.02692 0.99308 15 1PZ -0.01000 -0.03461 0.00524 0.02303 1.05069 16 7 C 1S 0.03982 0.29853 0.36404 -0.23893 0.25177 17 1PX -0.05912 -0.33394 0.19652 0.30652 -0.62756 18 1PY 0.02669 0.25617 0.34402 -0.06667 0.12791 19 1PZ -0.02001 -0.27037 -0.51648 0.18093 0.07676 20 8 H 1S -0.01274 -0.01342 -0.01603 0.00252 -0.00266 21 9 H 1S -0.01510 0.56720 -0.42560 -0.37996 -0.56412 22 10 H 1S 0.00759 0.00167 -0.02994 0.00607 0.00069 23 11 C 1S 0.00346 -0.00181 -0.02101 -0.00428 0.02366 24 1PX -0.00329 0.00221 -0.00767 0.00050 0.01322 25 1PY -0.00007 0.00068 0.02388 0.00598 -0.02095 26 1PZ 0.00160 0.00571 -0.00273 -0.00784 0.00324 27 12 H 1S 0.00247 0.00802 -0.03160 -0.00794 0.03352 28 13 H 1S 0.00308 0.00072 -0.02823 -0.00428 0.02078 29 14 C 1S 0.00421 -0.00625 -0.03935 -0.00578 0.02950 30 1PX -0.02532 0.01329 0.21618 0.02315 -0.17255 31 1PY 0.00143 -0.00013 -0.02939 -0.00578 0.02468 32 1PZ 0.00861 -0.00548 -0.08628 -0.01107 0.06740 33 15 H 1S 0.00669 0.00161 0.00248 -0.00098 -0.00104 34 16 H 1S 0.00014 0.00203 0.00866 0.00211 -0.00720 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.03119 0.98519 18 1PY -0.03048 0.00296 1.08814 19 1PZ 0.03544 0.02438 0.04792 1.07115 20 8 H 1S 0.55285 0.07257 -0.80677 -0.10558 0.86535 21 9 H 1S -0.01270 0.01419 -0.00702 0.02011 -0.01992 22 10 H 1S 0.55215 0.24677 0.30644 0.70776 -0.00634 23 11 C 1S 0.01375 0.10905 0.04823 -0.06670 -0.00498 24 1PX -0.13459 -0.40001 -0.14900 0.22206 0.00257 25 1PY -0.01939 -0.08567 -0.01726 0.04983 -0.00106 26 1PZ 0.04807 0.17388 0.05794 -0.09427 -0.00025 27 12 H 1S -0.00044 0.02489 0.00039 -0.01251 0.00681 28 13 H 1S 0.00666 0.01388 0.00271 -0.01079 0.00619 29 14 C 1S -0.00427 0.00869 -0.00408 -0.01255 0.00903 30 1PX 0.03244 0.00866 0.00736 0.01816 0.00544 31 1PY -0.00093 0.02249 0.01017 -0.01455 -0.01367 32 1PZ -0.01397 -0.00303 -0.00281 -0.00979 -0.00215 33 15 H 1S 0.00882 0.03342 0.01341 -0.01842 -0.00233 34 16 H 1S 0.00897 0.03441 0.01417 -0.02080 -0.00197 21 22 23 24 25 21 9 H 1S 0.86249 22 10 H 1S 0.07758 0.85079 23 11 C 1S 0.00421 0.00530 1.11902 24 1PX -0.02532 -0.02222 0.01111 1.02282 25 1PY -0.00142 0.00136 -0.05837 -0.00965 1.02275 26 1PZ 0.00861 0.01233 -0.00608 0.03902 0.00813 27 12 H 1S 0.00014 0.00608 0.55472 0.38372 -0.39872 28 13 H 1S 0.00669 0.00106 0.55446 -0.14443 -0.39645 29 14 C 1S 0.00346 -0.00852 0.30555 -0.07381 0.49433 30 1PX -0.00329 0.05382 -0.07413 0.66153 0.05134 31 1PY 0.00007 -0.00736 -0.49429 -0.05222 -0.64645 32 1PZ 0.00160 -0.01924 0.03024 -0.22464 -0.02006 33 15 H 1S 0.00308 0.00253 -0.00745 0.01684 -0.01204 34 16 H 1S 0.00247 0.00585 -0.00971 0.01902 -0.01501 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59518 0.86255 28 13 H 1S -0.69513 -0.01059 0.85615 29 14 C 1S 0.03029 -0.00972 -0.00745 1.11902 30 1PX -0.22464 0.01902 0.01684 0.01114 1.02283 31 1PY 0.02014 0.01500 0.01203 0.05837 0.00966 32 1PZ 0.19346 -0.01896 0.00265 -0.00607 0.03901 33 15 H 1S 0.00264 0.07691 -0.02616 0.55446 -0.14411 34 16 H 1S -0.01896 -0.02605 0.07691 0.55472 0.38401 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00817 1.11571 33 15 H 1S 0.39660 -0.69511 0.85615 34 16 H 1S 0.39839 0.59521 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98517 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.00000 0.98519 18 1PY 0.00000 0.00000 1.08814 19 1PZ 0.00000 0.00000 0.00000 1.07115 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86249 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11902 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11571 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98517 3 1PY 1.08814 4 1PZ 1.07115 5 2 H 1S 0.85080 6 3 H 1S 0.86535 7 4 C 1S 1.10056 8 1PX 1.00953 9 1PY 0.99312 10 1PZ 1.05071 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00956 14 1PY 0.99308 15 1PZ 1.05069 16 7 C 1S 1.12397 17 1PX 0.98519 18 1PY 1.08814 19 1PZ 1.07115 20 8 H 1S 0.86535 21 9 H 1S 0.86249 22 10 H 1S 0.85079 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02275 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11902 30 1PX 1.02283 31 1PY 1.02274 32 1PZ 1.11571 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268436 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153923 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153895 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268461 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865348 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862493 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280309 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856148 0.000000 0.000000 0.000000 14 C 0.000000 4.280298 0.000000 0.000000 15 H 0.000000 0.000000 0.856147 0.000000 16 H 0.000000 0.000000 0.000000 0.862553 Mulliken charges: 1 1 C -0.268436 2 H 0.149203 3 H 0.134649 4 C -0.153923 5 H 0.137509 6 C -0.153895 7 C -0.268461 8 H 0.134652 9 H 0.137507 10 H 0.149206 11 C -0.280309 12 H 0.137447 13 H 0.143852 14 C -0.280298 15 H 0.143853 16 H 0.137447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015416 4 C -0.016414 6 C -0.016388 7 C 0.015396 11 C 0.000990 14 C 0.001001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= -0.0001 Z= 0.1480 Tot= 0.5521 N-N= 1.440473317017D+02 E-N=-2.461448054740D+02 KE=-2.102704526451D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057669 -1.075211 2 O -0.952661 -0.971432 3 O -0.926198 -0.941245 4 O -0.805961 -0.818326 5 O -0.751839 -0.777568 6 O -0.656484 -0.680198 7 O -0.619264 -0.613093 8 O -0.588251 -0.586487 9 O -0.530475 -0.499599 10 O -0.512338 -0.489803 11 O -0.501717 -0.505123 12 O -0.462301 -0.453830 13 O -0.461048 -0.480596 14 O -0.440210 -0.447703 15 O -0.429254 -0.457711 16 O -0.327549 -0.360866 17 O -0.325327 -0.354735 18 V 0.017332 -0.260066 19 V 0.030656 -0.254568 20 V 0.098269 -0.218325 21 V 0.184952 -0.168031 22 V 0.193661 -0.188145 23 V 0.209686 -0.151701 24 V 0.210097 -0.237062 25 V 0.216287 -0.211597 26 V 0.218241 -0.178886 27 V 0.224918 -0.243733 28 V 0.229013 -0.244544 29 V 0.234946 -0.245870 30 V 0.238257 -0.188993 31 V 0.239729 -0.207084 32 V 0.244453 -0.201752 33 V 0.244609 -0.228613 34 V 0.249276 -0.209642 Total kinetic energy from orbitals=-2.102704526451D+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 0.000049732 0.000048597 0.000029737 2 1 0.000002545 -0.000001340 -0.000017177 3 1 0.000000629 -0.000000398 -0.000000390 4 6 -0.000016259 -0.000005119 -0.000031450 5 1 -0.000000349 -0.000000240 0.000004227 6 6 -0.000016426 0.000005082 -0.000030056 7 6 0.000055058 -0.000046764 0.000026205 8 1 -0.000000132 0.000000564 0.000000629 9 1 -0.000000640 -0.000000035 0.000004136 10 1 0.000000500 0.000000677 -0.000018020 11 6 -0.000031685 0.000023537 0.000031117 12 1 -0.000007159 0.000008066 -0.000012692 13 1 -0.000000029 0.000001393 -0.000001476 14 6 -0.000028241 -0.000026431 0.000029868 15 1 0.000000064 -0.000000770 -0.000000624 16 1 -0.000007609 -0.000006819 -0.000014034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055058 RMS 0.000020548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046542 RMS 0.000012540 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 --- 0.00923 0.01461 0.02168 0.02295 0.02476 Eigenvalues --- 0.03985 0.04518 0.04746 0.05045 0.05307 Eigenvalues --- 0.05373 0.06260 0.06892 0.07033 0.07581 Eigenvalues --- 0.07952 0.08079 0.08448 0.08709 0.08852 Eigenvalues --- 0.09012 0.10099 0.11223 0.15682 0.15818 Eigenvalues --- 0.19778 0.20032 0.20972 0.34850 0.34850 Eigenvalues --- 0.35327 0.35327 0.35596 0.35596 0.35654 Eigenvalues --- 0.35655 0.35762 0.35762 0.40889 0.45193 Eigenvalues --- 0.46877 0.49030 RFO step: Lambda=-8.37578602D-08 EMin= 9.22747210D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015722 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05147 -0.00001 0.00000 -0.00004 -0.00004 2.05143 R2 2.04456 0.00000 0.00000 0.00000 0.00000 2.04456 R3 2.60736 0.00005 0.00000 0.00010 0.00010 2.60746 R4 3.99605 -0.00003 0.00000 -0.00051 -0.00051 3.99554 R5 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R6 2.66651 0.00003 0.00000 0.00008 0.00008 2.66660 R7 2.60735 0.00005 0.00000 0.00010 0.00010 2.60744 R8 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R9 2.04455 0.00000 0.00000 0.00000 0.00000 2.04455 R10 2.05147 -0.00002 0.00000 -0.00004 -0.00004 2.05142 R11 3.99631 -0.00004 0.00000 -0.00054 -0.00054 3.99577 R12 2.04624 -0.00002 0.00000 -0.00005 -0.00005 2.04620 R13 2.04717 0.00000 0.00000 0.00000 0.00000 2.04718 R14 2.61126 -0.00003 0.00000 -0.00006 -0.00006 2.61120 R15 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R16 2.04625 -0.00002 0.00000 -0.00005 -0.00005 2.04621 A1 1.97853 0.00000 0.00000 0.00003 0.00003 1.97856 A2 2.12521 0.00000 0.00000 -0.00002 -0.00002 2.12519 A3 1.52564 0.00000 0.00000 -0.00010 -0.00010 1.52554 A4 2.11109 0.00001 0.00000 0.00005 0.00005 2.11113 A5 1.78121 0.00002 0.00000 0.00005 0.00005 1.78126 A6 1.74420 -0.00003 0.00000 -0.00011 -0.00011 1.74410 A7 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A8 2.10671 0.00001 0.00000 0.00008 0.00008 2.10679 A9 2.06552 0.00000 0.00000 -0.00003 -0.00003 2.06549 A10 2.10671 0.00001 0.00000 0.00008 0.00008 2.10680 A11 2.06552 0.00000 0.00000 -0.00003 -0.00003 2.06549 A12 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A13 2.11110 0.00001 0.00000 0.00005 0.00005 2.11115 A14 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12521 A15 1.74413 -0.00002 0.00000 -0.00009 -0.00009 1.74404 A16 1.97854 0.00000 0.00000 0.00003 0.00003 1.97857 A17 1.78122 0.00002 0.00000 0.00006 0.00006 1.78128 A18 1.52556 0.00000 0.00000 -0.00009 -0.00009 1.52547 A19 1.56405 -0.00001 0.00000 -0.00001 -0.00001 1.56404 A20 1.57217 -0.00001 0.00000 -0.00003 -0.00003 1.57214 A21 1.91779 0.00002 0.00000 0.00013 0.00013 1.91792 A22 1.99327 0.00000 0.00000 0.00000 0.00000 1.99327 A23 2.11008 0.00000 0.00000 0.00000 0.00000 2.11009 A24 2.10576 0.00000 0.00000 -0.00004 -0.00004 2.10572 A25 1.91781 0.00002 0.00000 0.00013 0.00013 1.91793 A26 1.57221 -0.00001 0.00000 -0.00003 -0.00003 1.57218 A27 1.56411 -0.00001 0.00000 -0.00002 -0.00002 1.56410 A28 2.10574 0.00000 0.00000 -0.00004 -0.00004 2.10570 A29 2.11005 0.00000 0.00000 0.00001 0.00001 2.11006 A30 1.99328 0.00000 0.00000 -0.00001 -0.00001 1.99327 D1 2.73929 0.00001 0.00000 0.00004 0.00004 2.73933 D2 -0.58460 0.00001 0.00000 0.00006 0.00006 -0.58454 D3 0.01234 -0.00001 0.00000 -0.00014 -0.00014 0.01220 D4 2.97164 -0.00001 0.00000 -0.00013 -0.00013 2.97152 D5 -1.91852 -0.00001 0.00000 -0.00015 -0.00015 -1.91867 D6 1.04079 -0.00001 0.00000 -0.00013 -0.00013 1.04065 D7 1.21707 0.00000 0.00000 0.00005 0.00005 1.21712 D8 -2.92177 0.00000 0.00000 0.00003 0.00003 -2.92174 D9 -0.92849 0.00000 0.00000 0.00002 0.00002 -0.92848 D10 -3.08791 0.00000 0.00000 0.00006 0.00006 -3.08785 D11 -0.94357 0.00000 0.00000 0.00004 0.00004 -0.94352 D12 1.04971 0.00000 0.00000 0.00003 0.00003 1.04974 D13 -0.90890 0.00000 0.00000 0.00009 0.00009 -0.90881 D14 1.23545 0.00000 0.00000 0.00007 0.00007 1.23552 D15 -3.05446 0.00000 0.00000 0.00006 0.00006 -3.05440 D16 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D17 -2.96251 0.00000 0.00000 -0.00002 -0.00002 -2.96253 D18 2.96253 0.00000 0.00000 0.00002 0.00002 2.96254 D19 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D20 -2.97158 0.00001 0.00000 0.00010 0.00010 -2.97147 D21 0.58449 -0.00001 0.00000 -0.00004 -0.00004 0.58445 D22 -1.04075 0.00001 0.00000 0.00013 0.00013 -1.04062 D23 -0.01226 0.00001 0.00000 0.00013 0.00013 -0.01213 D24 -2.73937 -0.00001 0.00000 -0.00002 -0.00002 -2.73939 D25 1.91856 0.00001 0.00000 0.00015 0.00015 1.91872 D26 3.05453 0.00000 0.00000 -0.00008 -0.00008 3.05445 D27 -1.23538 0.00000 0.00000 -0.00008 -0.00008 -1.23547 D28 0.90897 0.00000 0.00000 -0.00011 -0.00011 0.90886 D29 -1.04965 0.00000 0.00000 -0.00004 -0.00004 -1.04969 D30 0.94362 0.00000 0.00000 -0.00005 -0.00005 0.94357 D31 3.08797 0.00000 0.00000 -0.00007 -0.00007 3.08790 D32 0.92855 0.00000 0.00000 -0.00003 -0.00003 0.92852 D33 2.92182 0.00000 0.00000 -0.00004 -0.00004 2.92178 D34 -1.21702 0.00000 0.00000 -0.00006 -0.00006 -1.21708 D35 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D36 -1.78861 0.00000 0.00000 -0.00002 -0.00002 -1.78863 D37 1.78042 0.00000 0.00000 0.00008 0.00008 1.78050 D38 -1.78042 0.00000 0.00000 -0.00007 -0.00007 -1.78049 D39 2.71420 -0.00001 0.00000 -0.00010 -0.00010 2.71410 D40 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D41 1.78847 0.00000 0.00000 0.00004 0.00004 1.78851 D42 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D43 -2.71425 0.00001 0.00000 0.00011 0.00011 -2.71414 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-4.187919D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3797 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7654 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.4128 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9563 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0557 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9354 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1437 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7054 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3458 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.7059 -DE/DX = 0.0 ! ! A11 A(4,6,9) 118.3455 -DE/DX = 0.0 ! ! A12 A(7,6,9) 120.1437 -DE/DX = 0.0 ! ! A13 A(6,7,8) 120.957 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.7673 -DE/DX = 0.0 ! ! A15 A(6,7,11) 99.9313 -DE/DX = 0.0 ! ! A16 A(8,7,10) 113.362 -DE/DX = 0.0 ! ! A17 A(8,7,11) 102.0563 -DE/DX = 0.0 ! ! A18 A(10,7,11) 87.4081 -DE/DX = 0.0 ! ! A19 A(7,11,12) 89.6133 -DE/DX = 0.0 ! ! A20 A(7,11,13) 90.0789 -DE/DX = 0.0 ! ! A21 A(7,11,14) 109.881 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2058 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.8989 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6513 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8823 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.081 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.6171 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.65 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.8968 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2064 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9496 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4949 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.7071 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2626 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9229 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6326 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 69.7327 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -167.4053 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -53.1988 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -176.9244 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -54.0624 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 60.144 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -52.0762 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 70.7858 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -175.0078 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.0009 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -169.7394 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 169.7403 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -170.2587 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) 33.489 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -59.6307 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -0.7024 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) -156.9546 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) 109.9257 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) 175.0119 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) -70.7823 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) 52.0799 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -60.1406 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) 54.0653 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 176.9275 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 53.2021 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) 167.408 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -69.7298 -DE/DX = 0.0 ! ! D35 D(7,11,14,1) -0.0024 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) -102.4795 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) 102.0104 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.0107 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5122 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0022 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 102.4718 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0053 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5153 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379103 1.410173 0.509716 2 1 0 -0.063946 1.040087 1.480396 3 1 0 -0.264994 2.480561 0.400966 4 6 0 -1.260043 0.705953 -0.285108 5 1 0 -1.845964 1.223531 -1.044184 6 6 0 -1.260552 -0.705104 -0.285106 7 6 0 -0.380141 -1.409963 0.509726 8 1 0 -0.266755 -2.480422 0.400942 9 1 0 -1.846848 -1.222257 -1.044183 10 1 0 -0.064637 -1.040093 1.480374 11 6 0 1.456286 -0.691378 -0.254056 12 1 0 1.983637 -1.247645 0.510783 13 1 0 1.292476 -1.243572 -1.171567 14 6 0 1.456744 0.690442 -0.253995 15 1 0 1.293382 1.242807 -1.171488 16 1 0 1.984507 1.246260 0.510894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085591 0.000000 3 H 1.081932 1.811230 0.000000 4 C 1.379756 2.158541 2.147104 0.000000 5 H 2.145023 3.095601 2.483556 1.089673 0.000000 6 C 2.425508 2.755822 3.407388 1.411057 2.153727 7 C 2.820136 2.654228 3.893747 2.425508 3.390953 8 H 3.893736 3.687863 4.960983 3.407385 4.278032 9 H 3.390953 3.830201 4.278034 2.153724 2.445788 10 H 2.654217 2.080180 3.687854 2.755830 3.830211 11 C 2.892839 2.883990 3.667841 3.054823 3.898209 12 H 3.556197 3.219699 4.355218 3.869295 4.815649 13 H 3.558546 3.753383 4.332175 3.331938 3.994074 14 C 2.114616 2.332994 2.568634 2.717009 3.437508 15 H 2.377323 2.985954 2.536372 2.755696 3.141985 16 H 2.369287 2.275654 2.568236 3.384177 4.134162 6 7 8 9 10 6 C 0.000000 7 C 1.379749 0.000000 8 H 2.147102 1.081930 0.000000 9 H 1.089673 2.145017 2.483558 0.000000 10 H 2.158553 1.085589 1.811235 3.095618 0.000000 11 C 2.717050 2.114756 2.568768 3.437561 2.333036 12 H 3.384162 2.369345 2.568281 4.134148 2.275656 13 H 2.755669 2.377410 2.536490 3.141980 2.985959 14 C 3.054867 2.892943 3.667938 3.898273 2.883988 15 H 3.332058 3.558700 4.332320 3.994220 3.753428 16 H 3.869347 3.556274 4.355276 4.815716 3.219673 11 12 13 14 15 11 C 0.000000 12 H 1.082825 0.000000 13 H 1.083318 1.818797 0.000000 14 C 1.381820 2.149112 2.146936 0.000000 15 H 2.146926 3.083641 2.486379 1.083323 0.000000 16 H 2.149094 2.493905 3.083642 1.082831 1.818811 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 -0.379100 1.410174 0.509716 2 1 0 -0.063944 1.040087 1.480396 3 1 0 -0.264989 2.480562 0.400966 4 6 0 -1.260042 0.705956 -0.285108 5 1 0 -1.845962 1.223535 -1.044184 6 6 0 -1.260553 -0.705101 -0.285106 7 6 0 -0.380144 -1.409962 0.509726 8 1 0 -0.266760 -2.480421 0.400942 9 1 0 -1.846850 -1.222253 -1.044183 10 1 0 -0.064639 -1.040093 1.480374 11 6 0 1.456285 -0.691381 -0.254056 12 1 0 1.983634 -1.247649 0.510783 13 1 0 1.292473 -1.243574 -1.171567 14 6 0 1.456745 0.690439 -0.253995 15 1 0 1.293384 1.242805 -1.171488 16 1 0 1.984509 1.246256 0.510894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996548 3.8658979 2.4557277 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C6H10|LLT15|17-Oct-2017|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ||Title Card Required||0,1|C,-0.379103,1.410173,0.509716|H,-0.063946,1 .040087,1.480396|H,-0.264994,2.480561,0.400966|C,-1.260043,0.705953,-0 .285108|H,-1.845964,1.223531,-1.044184|C,-1.260552,-0.705104,-0.285106 |C,-0.380141,-1.409963,0.509726|H,-0.266755,-2.480422,0.400942|H,-1.84 6848,-1.222257,-1.044183|H,-0.064637,-1.040093,1.480374|C,1.456286,-0. 691378,-0.254056|H,1.983637,-1.247645,0.510783|H,1.292476,-1.243572,-1 .171567|C,1.456744,0.690442,-0.253995|H,1.293382,1.242807,-1.171488|H, 1.984507,1.24626,0.510894||Version=EM64W-G09RevD.01|State=1-A|HF=0.112 8602|RMSD=8.339e-009|RMSF=2.055e-005|Dipole=0.2092606,-0.0000444,0.058 2094|PG=C01 [X(C6H10)]||@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 11:42:51 2017.